Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5308. 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 02-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exe rcise 1\EX1_TSOPTPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ EX1_TSOPTPM6 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.52083 2.8125 0. H -0.17437 3.46474 0.79032 H -0.8394 3.32945 -0.89591 C -0.273 1.47368 0.00675 H -0.3598 0.87832 -0.89498 H 0.31224 1.00749 0.79053 C -1.96694 0.42057 0.77764 H -1.69107 0.8801 1.72228 H -1.64314 -0.60908 0.69247 C -2.94056 0.93047 -0.02815 H -3.3986 0.31895 -0.80521 C -3.23577 2.33379 -0.03667 H -3.89973 2.69847 -0.82081 C -2.56269 3.20187 0.76512 H -2.10484 2.90528 1.70241 H -2.66348 4.27326 0.65823 Add virtual bond connecting atoms C7 and C4 Dist= 4.04D+00. Add virtual bond connecting atoms H8 and H6 Dist= 4.18D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.19D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.17D+00. The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3616 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.215 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.2072 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.084 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0836 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1384 calculate D2E/DX2 analytically ! ! R9 R(6,8) 2.2131 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0861 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0827 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.3628 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0898 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.4341 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.36 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2722 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.0718 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 86.3811 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.8254 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 86.0229 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8117 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 82.4693 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.4221 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.6634 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 109.9891 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.1197 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 88.0501 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 87.4326 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 80.8158 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 84.4898 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 101.7171 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 99.7018 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 113.2548 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 122.5077 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 121.5313 calculate D2E/DX2 analytically ! ! A21 A(6,8,7) 83.5746 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 120.7925 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 121.1124 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 117.2815 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 117.1901 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 121.2816 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.7923 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 98.0699 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 82.0267 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 103.0575 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 122.9519 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.87 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3112 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 86.72 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 106.6916 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -88.4656 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) 22.7046 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -162.009 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -2.0583 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 97.6329 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 1.6992 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 161.6498 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) -98.659 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) 99.5631 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,6) -100.4862 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,7) -0.795 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,12) -174.185 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) -51.8494 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) 60.3425 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,12) 71.1517 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,15) -166.5126 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,16) -54.3208 calculate D2E/DX2 analytically ! ! D19 D(4,1,14,12) -51.3154 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,15) 71.0203 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,16) -176.7878 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,14) -52.005 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,8) 88.4793 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -110.2162 calculate D2E/DX2 analytically ! ! D25 D(7,4,6,8) -23.5064 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,8) -69.1678 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,9) 178.183 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,10) 52.922 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,8) 167.9648 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,9) 55.3156 calculate D2E/DX2 analytically ! ! D31 D(5,4,7,10) -69.9454 calculate D2E/DX2 analytically ! ! D32 D(6,4,7,8) 53.7086 calculate D2E/DX2 analytically ! ! D33 D(6,4,7,9) -58.9406 calculate D2E/DX2 analytically ! ! D34 D(6,4,7,10) 175.7984 calculate D2E/DX2 analytically ! ! D35 D(4,6,8,7) 52.1351 calculate D2E/DX2 analytically ! ! D36 D(4,7,8,6) -23.3749 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,6) 77.0302 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,6) -121.3812 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,11) 108.3077 calculate D2E/DX2 analytically ! ! D40 D(4,7,10,12) -61.083 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,11) -162.0686 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,12) 28.5407 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -1.9724 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -171.3632 calculate D2E/DX2 analytically ! ! D45 D(7,10,12,13) 169.7349 calculate D2E/DX2 analytically ! ! D46 D(7,10,12,14) -0.51 calculate D2E/DX2 analytically ! ! D47 D(11,10,12,13) -0.0147 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,14) -170.2597 calculate D2E/DX2 analytically ! ! D49 D(10,12,14,1) 59.2506 calculate D2E/DX2 analytically ! ! D50 D(10,12,14,15) -26.4452 calculate D2E/DX2 analytically ! ! D51 D(10,12,14,16) 170.1572 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,1) -110.6448 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,15) 163.6594 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,16) 0.2618 calculate D2E/DX2 analytically ! ! D55 D(1,14,15,2) 22.6598 calculate D2E/DX2 analytically ! ! D56 D(12,14,15,2) 117.1411 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,2) -78.1797 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 -0.520833 2.812500 0.000000 2 1 0 -0.174370 3.464744 0.790322 3 1 0 -0.839401 3.329453 -0.895914 4 6 0 -0.272999 1.473678 0.006747 5 1 0 -0.359795 0.878316 -0.894979 6 1 0 0.312242 1.007491 0.790529 7 6 0 -1.966936 0.420571 0.777637 8 1 0 -1.691074 0.880103 1.722277 9 1 0 -1.643140 -0.609075 0.692470 10 6 0 -2.940559 0.930473 -0.028148 11 1 0 -3.398598 0.318951 -0.805208 12 6 0 -3.235773 2.333793 -0.036665 13 1 0 -3.899729 2.698469 -0.820810 14 6 0 -2.562689 3.201871 0.765123 15 1 0 -2.104841 2.905285 1.702410 16 1 0 -2.663476 4.273262 0.658228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081697 0.000000 3 H 1.082307 1.817680 0.000000 4 C 1.361584 2.141976 2.139979 0.000000 5 H 2.137285 3.092609 2.497618 1.084020 0.000000 6 H 2.139394 2.504972 3.092229 1.083583 1.819136 7 C 2.901251 3.532767 3.540297 2.138394 2.364334 8 H 2.840750 3.138359 3.685049 2.303543 2.936381 9 H 3.666915 4.331612 4.322148 2.585607 2.525728 10 C 3.065598 3.839821 3.304994 2.722529 2.722950 11 H 3.892002 4.778847 3.952321 3.429582 3.091160 12 C 2.757064 3.366771 2.733541 3.085403 3.335621 13 H 3.479033 4.130523 3.125602 3.916393 3.981154 14 C 2.214994 2.402874 2.396882 2.967232 3.606603 15 H 2.327207 2.207174 2.921052 2.877571 3.728300 16 H 2.675446 2.620458 2.575535 3.738513 4.386919 6 7 8 9 10 6 H 0.000000 7 C 2.353570 0.000000 8 H 2.213065 1.086100 0.000000 9 H 2.538980 1.082713 1.811202 0.000000 10 C 3.355127 1.362803 2.151218 2.138409 0.000000 11 H 4.097658 2.136675 3.101405 2.487148 1.089762 12 C 3.877078 2.435868 2.755574 3.424703 1.434061 13 H 4.816277 3.388147 3.827780 4.280427 2.161974 14 C 3.616791 2.844417 2.658282 3.920989 2.435429 15 H 3.205533 2.654812 2.067114 3.685631 2.755565 16 H 4.420143 3.916970 3.686637 4.987933 3.423759 11 12 13 14 15 11 H 0.000000 12 C 2.162581 0.000000 13 H 2.431765 1.090280 0.000000 14 C 3.387611 1.359951 2.134543 0.000000 15 H 3.827673 2.151742 3.103391 1.084479 0.000000 16 H 4.280026 2.138210 2.489146 1.081417 1.809351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337013 -0.938928 -0.257554 2 1 0 -1.683476 -1.591172 0.532768 3 1 0 -1.018445 -1.455881 -1.153468 4 6 0 -1.584847 0.399894 -0.250807 5 1 0 -1.498051 0.995256 -1.152533 6 1 0 -2.170088 0.866081 0.532975 7 6 0 0.109090 1.453001 0.520083 8 1 0 -0.166772 0.993469 1.464723 9 1 0 -0.214707 2.482647 0.434916 10 6 0 1.082713 0.943099 -0.285702 11 1 0 1.540752 1.554621 -1.062762 12 6 0 1.377927 -0.460221 -0.294219 13 1 0 2.041883 -0.824896 -1.078364 14 6 0 0.704843 -1.328299 0.507569 15 1 0 0.246995 -1.031713 1.444856 16 1 0 0.805631 -2.399690 0.400674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3655958 3.8003630 2.4212002 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 143.8168279704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.110489772895 A.U. after 15 cycles NFock= 14 Conv=0.73D-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=1.65D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.80D-03 Max=3.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.96D-04 Max=5.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.40D-05 Max=8.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.07D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.75D-07 Max=4.73D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.01D-07 Max=9.58D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.87D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.78D-09 Max=1.54D-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 -- -1.05928 -0.95668 -0.93182 -0.80530 -0.75240 Alpha occ. eigenvalues -- -0.65924 -0.62050 -0.58888 -0.53513 -0.51475 Alpha occ. eigenvalues -- -0.50581 -0.46106 -0.45717 -0.43952 -0.42886 Alpha occ. eigenvalues -- -0.33601 -0.32790 Alpha virt. eigenvalues -- 0.01604 0.03647 0.09433 0.17875 0.19500 Alpha virt. eigenvalues -- 0.20993 0.21423 0.21673 0.21960 0.22255 Alpha virt. eigenvalues -- 0.22869 0.23644 0.23665 0.23909 0.24584 Alpha virt. eigenvalues -- 0.24609 0.24914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290011 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861742 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.854487 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282835 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854967 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861505 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.271849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848306 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863294 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151836 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862397 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138825 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.863276 0.000000 0.000000 0.000000 14 C 0.000000 4.284748 0.000000 0.000000 15 H 0.000000 0.000000 0.847717 0.000000 16 H 0.000000 0.000000 0.000000 0.862206 Mulliken charges: 1 1 C -0.290011 2 H 0.138258 3 H 0.145513 4 C -0.282835 5 H 0.145033 6 H 0.138495 7 C -0.271849 8 H 0.151694 9 H 0.136706 10 C -0.151836 11 H 0.137603 12 C -0.138825 13 H 0.136724 14 C -0.284748 15 H 0.152283 16 H 0.137794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006239 4 C 0.000693 7 C 0.016551 10 C -0.014233 12 C -0.002101 14 C 0.005329 APT charges: 1 1 C -0.290011 2 H 0.138258 3 H 0.145513 4 C -0.282835 5 H 0.145033 6 H 0.138495 7 C -0.271849 8 H 0.151694 9 H 0.136706 10 C -0.151836 11 H 0.137603 12 C -0.138825 13 H 0.136724 14 C -0.284748 15 H 0.152283 16 H 0.137794 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006239 4 C 0.000693 7 C 0.016551 10 C -0.014233 12 C -0.002101 14 C 0.005329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3794 Y= -0.0220 Z= 0.1409 Tot= 0.4053 N-N= 1.438168279704D+02 E-N=-2.456241716662D+02 KE=-2.102787765440D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.447 -2.335 57.405 -11.350 -2.439 25.676 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 0.014369896 -0.002702619 -0.005378586 2 1 -0.000010773 0.000005118 0.000003919 3 1 -0.000010104 0.000009191 0.000000678 4 6 0.015326559 0.009496705 -0.006973664 5 1 0.000007300 -0.000012427 -0.000010391 6 1 0.000027192 -0.000006616 0.000004608 7 6 -0.015318074 -0.009503529 0.006970791 8 1 -0.000009155 -0.000000897 0.000003902 9 1 -0.000017336 -0.000015608 -0.000000674 10 6 -0.000001583 -0.000013025 -0.000003462 11 1 0.000003634 0.000012184 0.000006941 12 6 -0.000017618 -0.000007297 0.000002304 13 1 0.000005082 0.000000169 0.000002749 14 6 -0.014367010 0.002742281 0.005362319 15 1 0.000010901 0.000002383 0.000006182 16 1 0.000001090 -0.000006013 0.000002386 ------------------------------------------------------------------- Cartesian Forces: Max 0.015326559 RMS 0.005067649 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014159789 RMS 0.002055023 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 --- -0.02948 0.00169 0.00622 0.00712 0.00967 Eigenvalues --- 0.01160 0.01252 0.01680 0.01764 0.01967 Eigenvalues --- 0.02026 0.02393 0.02438 0.02537 0.02836 Eigenvalues --- 0.03098 0.03708 0.03779 0.04061 0.04122 Eigenvalues --- 0.04396 0.04928 0.05559 0.05638 0.08238 Eigenvalues --- 0.10718 0.10943 0.12285 0.22335 0.22448 Eigenvalues --- 0.24395 0.24739 0.26430 0.26928 0.26975 Eigenvalues --- 0.27264 0.27401 0.27733 0.39608 0.59266 Eigenvalues --- 0.59722 0.68017 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D8 D4 1 -0.53281 -0.50883 0.18237 -0.18165 0.18110 D50 D41 D53 D24 D38 1 -0.17225 0.15216 -0.14294 -0.14175 -0.13223 RFO step: Lambda0=8.709820563D-03 Lambda=-2.74183052D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.02261316 RMS(Int)= 0.00117030 Iteration 2 RMS(Cart)= 0.00085874 RMS(Int)= 0.00070942 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00070942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04411 -0.00031 0.00000 0.00016 -0.00002 2.04409 R2 2.04526 0.00001 0.00000 0.00080 0.00080 2.04606 R3 2.57302 -0.00110 0.00000 0.03027 0.02997 2.60299 R4 4.18573 0.01195 0.00000 -0.16004 -0.16025 4.02549 R5 4.17095 0.00364 0.00000 0.07807 0.07808 4.24904 R6 2.04850 0.00001 0.00000 0.00078 0.00078 2.04928 R7 2.04767 -0.00029 0.00000 -0.00006 -0.00018 2.04749 R8 4.04098 0.01416 0.00000 -0.11234 -0.11255 3.92843 R9 4.18209 0.00446 0.00000 0.08741 0.08738 4.26947 R10 2.05243 0.00004 0.00000 0.00016 0.00041 2.05285 R11 2.04603 0.00001 0.00000 0.00074 0.00074 2.04677 R12 2.57532 0.00050 0.00000 0.02679 0.02693 2.60226 R13 2.05935 -0.00001 0.00000 -0.00086 -0.00086 2.05849 R14 2.70998 0.00113 0.00000 -0.03555 -0.03524 2.67474 R15 2.06033 -0.00001 0.00000 -0.00082 -0.00082 2.05951 R16 2.56993 0.00068 0.00000 0.02658 0.02674 2.59668 R17 2.04937 0.00020 0.00000 0.00044 0.00090 2.05026 R18 2.04358 -0.00001 0.00000 0.00065 0.00065 2.04423 A1 1.99443 0.00006 0.00000 0.00303 -0.00015 1.99428 A2 2.13055 0.00086 0.00000 -0.01336 -0.01396 2.11659 A3 1.50764 -0.00146 0.00000 0.04068 0.04088 1.54851 A4 2.12625 -0.00065 0.00000 -0.01580 -0.01752 2.10874 A5 1.50138 0.00099 0.00000 0.05964 0.06034 1.56173 A6 1.91658 -0.00050 0.00000 -0.00003 -0.00028 1.91630 A7 1.43936 0.00182 0.00000 -0.03569 -0.03587 1.40349 A8 2.11922 -0.00061 0.00000 -0.01684 -0.01836 2.10085 A9 2.12343 0.00098 0.00000 -0.01301 -0.01369 2.10973 A10 1.91967 -0.00070 0.00000 0.00214 0.00196 1.92163 A11 1.99176 0.00006 0.00000 -0.00027 -0.00286 1.98890 A12 1.53676 0.00105 0.00000 0.05367 0.05425 1.59101 A13 1.52599 -0.00161 0.00000 0.03787 0.03813 1.56412 A14 1.41050 0.00201 0.00000 -0.03050 -0.03081 1.37969 A15 1.47462 -0.00251 0.00000 0.06185 0.06225 1.53688 A16 1.77530 0.00003 0.00000 0.00215 0.00210 1.77740 A17 1.74012 0.00130 0.00000 0.01841 0.01872 1.75885 A18 1.97667 -0.00015 0.00000 -0.00144 -0.00258 1.97409 A19 2.13816 0.00041 0.00000 -0.01229 -0.01457 2.12359 A20 2.12112 0.00006 0.00000 -0.01268 -0.01315 2.10797 A21 1.45865 0.00286 0.00000 -0.05586 -0.05552 1.40314 A22 2.10823 -0.00009 0.00000 -0.00866 -0.00847 2.09976 A23 2.11381 0.00022 0.00000 -0.01077 -0.01120 2.10261 A24 2.04695 -0.00010 0.00000 0.01714 0.01732 2.06426 A25 2.04535 -0.00013 0.00000 0.01707 0.01725 2.06260 A26 2.11676 0.00040 0.00000 -0.01084 -0.01128 2.10548 A27 2.10822 -0.00022 0.00000 -0.00874 -0.00859 2.09963 A28 1.71164 0.00162 0.00000 0.02880 0.02929 1.74094 A29 1.43164 -0.00210 0.00000 0.07381 0.07440 1.50604 A30 1.79869 -0.00030 0.00000 -0.01787 -0.01808 1.78061 A31 2.14592 0.00015 0.00000 -0.01216 -0.01561 2.13031 A32 2.12703 0.00009 0.00000 -0.01199 -0.01236 2.11467 A33 1.97765 -0.00010 0.00000 0.00126 0.00084 1.97850 A34 1.51355 0.00238 0.00000 -0.07251 -0.07177 1.44178 D1 1.86212 -0.00032 0.00000 0.08580 0.08560 1.94772 D2 -1.54402 0.00066 0.00000 -0.02231 -0.02268 -1.56670 D3 0.39627 -0.00074 0.00000 0.00166 0.00065 0.39692 D4 -2.82759 -0.00123 0.00000 0.10686 0.10614 -2.72145 D5 -0.03592 0.00027 0.00000 0.00221 0.00216 -0.03376 D6 1.70402 -0.00178 0.00000 0.04550 0.04517 1.74918 D7 0.02966 -0.00004 0.00000 -0.00652 -0.00655 0.02311 D8 2.82132 0.00146 0.00000 -0.11117 -0.11052 2.71080 D9 -1.72192 -0.00060 0.00000 -0.06788 -0.06752 -1.78944 D10 1.73770 0.00057 0.00000 0.06150 0.06116 1.79886 D11 -1.75382 0.00207 0.00000 -0.04314 -0.04281 -1.79663 D12 -0.01388 0.00002 0.00000 0.00014 0.00019 -0.01369 D13 -3.04010 0.00071 0.00000 -0.00077 -0.00104 -3.04114 D14 -0.90494 0.00058 0.00000 -0.00943 -0.00853 -0.91347 D15 1.05318 0.00009 0.00000 0.00715 0.00742 1.06060 D16 1.24183 0.00060 0.00000 0.00653 0.00558 1.24741 D17 -2.90619 0.00047 0.00000 -0.00213 -0.00191 -2.90810 D18 -0.94808 -0.00002 0.00000 0.01445 0.01405 -0.93403 D19 -0.89562 0.00099 0.00000 0.00066 0.00025 -0.89537 D20 1.23954 0.00086 0.00000 -0.00801 -0.00724 1.23230 D21 -3.08553 0.00037 0.00000 0.00858 0.00872 -3.07681 D22 -0.90766 -0.00098 0.00000 0.03554 0.03634 -0.87132 D23 1.54425 -0.00077 0.00000 0.02789 0.02798 1.57224 D24 -1.92363 0.00048 0.00000 -0.07258 -0.07253 -1.99616 D25 -0.41026 0.00090 0.00000 0.00345 0.00405 -0.40621 D26 -1.20721 -0.00092 0.00000 0.00108 0.00067 -1.20654 D27 3.10988 -0.00030 0.00000 -0.00882 -0.00912 3.10076 D28 0.92366 -0.00087 0.00000 -0.00277 -0.00276 0.92091 D29 2.93154 -0.00055 0.00000 -0.00318 -0.00314 2.92840 D30 0.96544 0.00006 0.00000 -0.01308 -0.01292 0.95252 D31 -1.22078 -0.00050 0.00000 -0.00703 -0.00656 -1.22734 D32 0.93739 -0.00064 0.00000 0.00273 0.00216 0.93955 D33 -1.02871 -0.00003 0.00000 -0.00717 -0.00762 -1.03633 D34 3.06826 -0.00059 0.00000 -0.00112 -0.00127 3.06699 D35 0.90993 0.00130 0.00000 -0.03577 -0.03596 0.87397 D36 -0.40797 0.00089 0.00000 0.00473 0.00446 -0.40351 D37 1.34443 -0.00013 0.00000 0.03302 0.03308 1.37751 D38 -2.11850 0.00093 0.00000 -0.05616 -0.05599 -2.17449 D39 1.89033 0.00102 0.00000 0.00867 0.00869 1.89901 D40 -1.06610 0.00081 0.00000 0.02164 0.02137 -1.04473 D41 -2.82863 -0.00109 0.00000 0.09239 0.09217 -2.73646 D42 0.49813 -0.00130 0.00000 0.10537 0.10486 0.60299 D43 -0.03443 0.00003 0.00000 -0.00202 -0.00176 -0.03619 D44 -2.99085 -0.00018 0.00000 0.01095 0.01092 -2.97993 D45 2.96243 0.00034 0.00000 -0.01800 -0.01788 2.94455 D46 -0.00890 0.00002 0.00000 -0.00074 -0.00063 -0.00953 D47 -0.00026 0.00013 0.00000 -0.00294 -0.00289 -0.00315 D48 -2.97159 -0.00018 0.00000 0.01432 0.01436 -2.95723 D49 1.03412 -0.00028 0.00000 -0.00688 -0.00653 1.02759 D50 -0.46156 0.00118 0.00000 -0.11239 -0.11178 -0.57333 D51 2.96980 0.00055 0.00000 -0.01299 -0.01293 2.95687 D52 -1.93112 -0.00062 0.00000 0.00852 0.00860 -1.92252 D53 2.85639 0.00084 0.00000 -0.09699 -0.09665 2.75975 D54 0.00457 0.00021 0.00000 0.00242 0.00220 0.00677 D55 0.39549 -0.00071 0.00000 -0.00188 -0.00144 0.39405 D56 2.04450 -0.00013 0.00000 0.08081 0.08062 2.12512 D57 -1.36449 0.00047 0.00000 -0.01271 -0.01295 -1.37744 Item Value Threshold Converged? Maximum Force 0.014160 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.095149 0.001800 NO RMS Displacement 0.022721 0.001200 NO Predicted change in Energy= 3.370283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560429 2.820476 0.012477 2 1 0 -0.172824 3.467875 0.787515 3 1 0 -0.821299 3.332096 -0.905396 4 6 0 -0.306048 1.466737 0.018123 5 1 0 -0.343239 0.898031 -0.904471 6 1 0 0.316468 1.021104 0.784821 7 6 0 -1.946550 0.434642 0.769850 8 1 0 -1.723532 0.863074 1.742886 9 1 0 -1.623974 -0.594923 0.674686 10 6 0 -2.952333 0.934463 -0.026932 11 1 0 -3.413835 0.306713 -0.788200 12 6 0 -3.237176 2.320872 -0.038140 13 1 0 -3.904504 2.702938 -0.810452 14 6 0 -2.523563 3.188729 0.752898 15 1 0 -2.136013 2.897206 1.723436 16 1 0 -2.613126 4.259851 0.630917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081687 0.000000 3 H 1.082728 1.817939 0.000000 4 C 1.377443 2.148084 2.144279 0.000000 5 H 2.140971 3.081551 2.480567 1.084430 0.000000 6 H 2.145507 2.495216 3.080913 1.083485 1.817709 7 C 2.861319 3.513818 3.530988 2.078837 2.364041 8 H 2.859815 3.178430 3.731419 2.312678 2.985788 9 H 3.637939 4.315657 4.308413 2.533466 2.522486 10 C 3.046276 3.848008 3.325905 2.699661 2.752958 11 H 3.886131 4.793743 3.985965 3.413818 3.129175 12 C 2.723442 3.374548 2.758834 3.053559 3.339143 13 H 3.445848 4.130867 3.148175 3.894049 3.993637 14 C 2.130195 2.367508 2.380797 2.902158 3.570432 15 H 2.327173 2.248493 2.971255 2.881511 3.757211 16 H 2.582216 2.570374 2.536066 3.674182 4.337239 6 7 8 9 10 6 H 0.000000 7 C 2.337822 0.000000 8 H 2.259305 1.086319 0.000000 9 H 2.527645 1.083104 1.810171 0.000000 10 C 3.369199 1.377056 2.155760 2.143788 0.000000 11 H 4.110949 2.144018 3.094036 2.481246 1.089304 12 C 3.872343 2.424135 2.754695 3.407697 1.415412 13 H 4.815606 3.387640 3.829004 4.275785 2.155930 14 C 3.572869 2.813935 2.651187 3.889910 2.423570 15 H 3.227293 2.647536 2.075623 3.681987 2.753638 16 H 4.369861 3.885339 3.683198 4.954712 3.406763 11 12 13 14 15 11 H 0.000000 12 C 2.156533 0.000000 13 H 2.446047 1.089848 0.000000 14 C 3.387268 1.374103 2.141741 0.000000 15 H 3.827767 2.155891 3.096108 1.084953 0.000000 16 H 4.275784 2.143995 2.483784 1.081760 1.810534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362536 -0.852905 -0.255117 2 1 0 -1.801929 -1.469274 0.517586 3 1 0 -1.131142 -1.383852 -1.169912 4 6 0 -1.519596 0.515554 -0.253784 5 1 0 -1.434085 1.078136 -1.176919 6 1 0 -2.115135 1.006183 0.506844 7 6 0 0.184042 1.429483 0.510360 8 1 0 -0.077220 1.020198 1.482120 9 1 0 -0.063344 2.479247 0.410812 10 6 0 1.158239 0.857364 -0.276979 11 1 0 1.669817 1.448886 -1.035249 12 6 0 1.343394 -0.545870 -0.283562 13 1 0 1.988220 -0.976307 -1.049520 14 6 0 0.562954 -1.358813 0.502692 15 1 0 0.189041 -1.038237 1.469410 16 1 0 0.576795 -2.433861 0.383170 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4193295 3.8859525 2.4659131 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 144.2301542950 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_TSOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999359 0.000864 0.004506 0.035496 Ang= 4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113020638590 A.U. after 15 cycles NFock= 14 Conv=0.58D-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 -0.001732432 0.005197804 0.000025359 2 1 0.000859858 0.000253145 0.000057049 3 1 0.000229592 0.000237147 -0.000311410 4 6 0.001957725 -0.004730582 -0.000616180 5 1 0.000081457 -0.000225715 -0.000158228 6 1 0.000703735 0.000072162 0.000102260 7 6 0.002022920 -0.002774596 0.002914396 8 1 -0.000315570 -0.000031352 0.000482694 9 1 -0.000041102 -0.000126237 0.000049717 10 6 -0.003382607 0.005063007 -0.003040037 11 1 -0.000357398 -0.000029620 0.000223806 12 6 -0.001450704 -0.006112497 -0.003123499 13 1 -0.000352821 -0.000123541 0.000234570 14 6 0.002527961 0.003169449 0.002343589 15 1 -0.000466070 0.000006765 0.000617110 16 1 -0.000284545 0.000154661 0.000198804 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112497 RMS 0.002028134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577502 RMS 0.000923663 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 --- -0.05211 0.00169 0.00666 0.00712 0.00966 Eigenvalues --- 0.01178 0.01301 0.01687 0.01782 0.02015 Eigenvalues --- 0.02038 0.02391 0.02482 0.02537 0.02833 Eigenvalues --- 0.03098 0.03703 0.03818 0.04061 0.04163 Eigenvalues --- 0.04383 0.04944 0.05559 0.05796 0.08257 Eigenvalues --- 0.10712 0.10940 0.12281 0.22330 0.22440 Eigenvalues --- 0.24374 0.24710 0.26427 0.26926 0.26974 Eigenvalues --- 0.27257 0.27398 0.27731 0.39351 0.59256 Eigenvalues --- 0.59711 0.67637 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D42 1 0.52826 0.52180 0.17536 -0.17377 -0.16770 D50 D41 D53 D24 D1 1 0.16437 -0.14873 0.14498 0.13089 -0.12758 RFO step: Lambda0=2.281115277D-05 Lambda=-3.04008919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00739396 RMS(Int)= 0.00005311 Iteration 2 RMS(Cart)= 0.00004267 RMS(Int)= 0.00002547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04409 0.00039 0.00000 0.00106 0.00106 2.04515 R2 2.04606 0.00032 0.00000 0.00038 0.00038 2.04644 R3 2.60299 0.00558 0.00000 0.00774 0.00771 2.61070 R4 4.02549 0.00018 0.00000 -0.00571 -0.00576 4.01973 R5 4.24904 0.00055 0.00000 0.04558 0.04559 4.29463 R6 2.04928 0.00025 0.00000 -0.00116 -0.00116 2.04811 R7 2.04749 0.00033 0.00000 -0.00035 -0.00038 2.04711 R8 3.92843 0.00093 0.00000 0.04433 0.04434 3.97278 R9 4.26947 0.00078 0.00000 0.03195 0.03197 4.30144 R10 2.05285 0.00022 0.00000 -0.00073 -0.00074 2.05211 R11 2.04677 0.00010 0.00000 -0.00153 -0.00153 2.04524 R12 2.60226 0.00481 0.00000 0.00632 0.00635 2.60861 R13 2.05849 0.00001 0.00000 0.00053 0.00053 2.05902 R14 2.67474 -0.00272 0.00000 -0.00885 -0.00881 2.66593 R15 2.05951 0.00001 0.00000 0.00005 0.00005 2.05957 R16 2.59668 0.00515 0.00000 0.00860 0.00861 2.60529 R17 2.05026 0.00026 0.00000 0.00028 0.00026 2.05052 R18 2.04423 0.00015 0.00000 -0.00021 -0.00021 2.04402 A1 1.99428 0.00000 0.00000 -0.00010 -0.00016 1.99411 A2 2.11659 0.00007 0.00000 -0.00471 -0.00475 2.11184 A3 1.54851 0.00013 0.00000 0.01265 0.01269 1.56120 A4 2.10874 -0.00010 0.00000 -0.00103 -0.00106 2.10768 A5 1.56173 0.00019 0.00000 0.00284 0.00284 1.56457 A6 1.91630 -0.00021 0.00000 0.00049 0.00047 1.91677 A7 1.40349 -0.00010 0.00000 -0.01289 -0.01291 1.39059 A8 2.10085 -0.00003 0.00000 0.00355 0.00348 2.10434 A9 2.10973 0.00011 0.00000 -0.00138 -0.00138 2.10835 A10 1.92163 -0.00031 0.00000 -0.00217 -0.00217 1.91946 A11 1.98890 -0.00002 0.00000 0.00303 0.00303 1.99193 A12 1.59101 0.00011 0.00000 -0.01380 -0.01379 1.57722 A13 1.56412 0.00007 0.00000 0.00416 0.00415 1.56827 A14 1.37969 -0.00003 0.00000 -0.00047 -0.00048 1.37921 A15 1.53688 -0.00010 0.00000 -0.00621 -0.00623 1.53065 A16 1.77740 0.00009 0.00000 0.00508 0.00509 1.78249 A17 1.75885 -0.00008 0.00000 -0.01119 -0.01118 1.74767 A18 1.97409 -0.00006 0.00000 0.00316 0.00315 1.97724 A19 2.12359 -0.00007 0.00000 0.00054 0.00045 2.12405 A20 2.10797 0.00017 0.00000 0.00169 0.00168 2.10965 A21 1.40314 0.00017 0.00000 0.00946 0.00947 1.41261 A22 2.09976 -0.00005 0.00000 -0.00313 -0.00319 2.09657 A23 2.10261 0.00039 0.00000 0.00421 0.00422 2.10682 A24 2.06426 -0.00027 0.00000 0.00145 0.00140 2.06567 A25 2.06260 -0.00025 0.00000 0.00221 0.00219 2.06480 A26 2.10548 0.00036 0.00000 0.00249 0.00249 2.10797 A27 2.09963 -0.00005 0.00000 -0.00296 -0.00298 2.09665 A28 1.74094 0.00003 0.00000 -0.00150 -0.00150 1.73943 A29 1.50604 0.00008 0.00000 0.01104 0.01105 1.51709 A30 1.78061 0.00009 0.00000 0.00277 0.00277 1.78338 A31 2.13031 -0.00011 0.00000 -0.00283 -0.00285 2.12745 A32 2.11467 0.00013 0.00000 -0.00214 -0.00214 2.11253 A33 1.97850 -0.00009 0.00000 0.00070 0.00065 1.97914 A34 1.44178 -0.00001 0.00000 -0.01142 -0.01142 1.43035 D1 1.94772 0.00024 0.00000 0.00821 0.00824 1.95596 D2 -1.56670 0.00012 0.00000 -0.00833 -0.00827 -1.57497 D3 0.39692 -0.00003 0.00000 -0.00061 -0.00060 0.39631 D4 -2.72145 -0.00002 0.00000 0.00364 0.00360 -2.71785 D5 -0.03376 0.00015 0.00000 0.01775 0.01774 -0.01602 D6 1.74918 0.00008 0.00000 0.02083 0.02082 1.77000 D7 0.02311 -0.00011 0.00000 -0.01386 -0.01386 0.00925 D8 2.71080 0.00005 0.00000 0.00026 0.00028 2.71108 D9 -1.78944 -0.00002 0.00000 0.00334 0.00336 -1.78609 D10 1.79886 -0.00006 0.00000 -0.01044 -0.01046 1.78840 D11 -1.79663 0.00010 0.00000 0.00367 0.00368 -1.79295 D12 -0.01369 0.00003 0.00000 0.00675 0.00675 -0.00694 D13 -3.04114 0.00021 0.00000 -0.00695 -0.00695 -3.04809 D14 -0.91347 0.00011 0.00000 -0.00808 -0.00808 -0.92155 D15 1.06060 0.00003 0.00000 -0.00506 -0.00505 1.05555 D16 1.24741 0.00022 0.00000 -0.00652 -0.00653 1.24089 D17 -2.90810 0.00012 0.00000 -0.00765 -0.00766 -2.91576 D18 -0.93403 0.00004 0.00000 -0.00463 -0.00462 -0.93866 D19 -0.89537 0.00029 0.00000 -0.00671 -0.00669 -0.90206 D20 1.23230 0.00019 0.00000 -0.00784 -0.00782 1.22448 D21 -3.07681 0.00011 0.00000 -0.00482 -0.00479 -3.08160 D22 -0.87132 0.00017 0.00000 0.00149 0.00148 -0.86984 D23 1.57224 -0.00023 0.00000 0.00472 0.00470 1.57694 D24 -1.99616 -0.00008 0.00000 0.01821 0.01819 -1.97797 D25 -0.40621 0.00007 0.00000 0.00496 0.00495 -0.40126 D26 -1.20654 -0.00019 0.00000 -0.00469 -0.00471 -1.21125 D27 3.10076 -0.00011 0.00000 -0.00687 -0.00686 3.09390 D28 0.92091 -0.00029 0.00000 -0.00628 -0.00626 0.91465 D29 2.92840 -0.00013 0.00000 -0.00181 -0.00186 2.92654 D30 0.95252 -0.00004 0.00000 -0.00398 -0.00401 0.94851 D31 -1.22734 -0.00023 0.00000 -0.00340 -0.00340 -1.23074 D32 0.93955 -0.00011 0.00000 -0.00490 -0.00493 0.93462 D33 -1.03633 -0.00003 0.00000 -0.00708 -0.00708 -1.04341 D34 3.06699 -0.00021 0.00000 -0.00649 -0.00647 3.06052 D35 0.87397 -0.00006 0.00000 -0.00177 -0.00183 0.87214 D36 -0.40351 0.00006 0.00000 0.00547 0.00543 -0.39808 D37 1.37751 0.00010 0.00000 0.00851 0.00846 1.38597 D38 -2.17449 0.00022 0.00000 0.02248 0.02243 -2.15206 D39 1.89901 0.00027 0.00000 0.01511 0.01510 1.91411 D40 -1.04473 -0.00008 0.00000 0.00001 0.00000 -1.04473 D41 -2.73646 0.00008 0.00000 0.00070 0.00068 -2.73577 D42 0.60299 -0.00027 0.00000 -0.01440 -0.01441 0.58857 D43 -0.03619 0.00015 0.00000 0.01602 0.01600 -0.02018 D44 -2.97993 -0.00020 0.00000 0.00093 0.00091 -2.97902 D45 2.94455 0.00041 0.00000 0.01531 0.01533 2.95988 D46 -0.00953 0.00004 0.00000 0.00514 0.00514 -0.00439 D47 -0.00315 0.00005 0.00000 0.00103 0.00102 -0.00212 D48 -2.95723 -0.00032 0.00000 -0.00913 -0.00917 -2.96640 D49 1.02759 0.00022 0.00000 0.00860 0.00860 1.03619 D50 -0.57333 0.00013 0.00000 -0.00311 -0.00310 -0.57643 D51 2.95687 0.00040 0.00000 0.01009 0.01008 2.96695 D52 -1.92252 -0.00014 0.00000 -0.00235 -0.00234 -1.92486 D53 2.75975 -0.00023 0.00000 -0.01406 -0.01405 2.74570 D54 0.00677 0.00004 0.00000 -0.00086 -0.00086 0.00590 D55 0.39405 -0.00001 0.00000 -0.00092 -0.00092 0.39312 D56 2.12512 0.00007 0.00000 0.00410 0.00407 2.12919 D57 -1.37744 -0.00014 0.00000 -0.00868 -0.00870 -1.38614 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.024193 0.001800 NO RMS Displacement 0.007398 0.001200 NO Predicted change in Energy=-1.422014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559697 2.828317 0.009890 2 1 0 -0.160067 3.477935 0.777716 3 1 0 -0.823089 3.336084 -0.909639 4 6 0 -0.297166 1.471994 0.017877 5 1 0 -0.342644 0.896338 -0.899295 6 1 0 0.327437 1.032430 0.786095 7 6 0 -1.955370 0.423906 0.773882 8 1 0 -1.729222 0.854031 1.745009 9 1 0 -1.636777 -0.605920 0.677348 10 6 0 -2.953432 0.935064 -0.031192 11 1 0 -3.419923 0.306816 -0.789407 12 6 0 -3.232997 2.317791 -0.042095 13 1 0 -3.903267 2.703456 -0.810100 14 6 0 -2.519574 3.188082 0.754346 15 1 0 -2.140458 2.894655 1.727789 16 1 0 -2.615728 4.258907 0.635796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082249 0.000000 3 H 1.082929 1.818484 0.000000 4 C 1.381521 2.149407 2.147490 0.000000 5 H 2.146223 3.083884 2.486623 1.083814 0.000000 6 H 2.148188 2.493637 3.083188 1.083284 1.818810 7 C 2.883190 3.542629 3.549238 2.102302 2.371413 8 H 2.876845 3.206677 3.745508 2.327155 2.986090 9 H 3.660544 4.343801 4.326663 2.558747 2.533251 10 C 3.052223 3.863083 3.327902 2.710434 2.751603 11 H 3.895862 4.810252 3.991801 3.429425 3.135165 12 C 2.722108 3.385398 2.756304 3.055826 3.333086 13 H 3.444914 4.139145 3.146049 3.899488 3.993954 14 C 2.127149 2.377359 2.380927 2.902833 3.567302 15 H 2.335462 2.272620 2.980998 2.888856 3.758587 16 H 2.581784 2.580762 2.540380 3.677559 4.339388 6 7 8 9 10 6 H 0.000000 7 C 2.362554 0.000000 8 H 2.276223 1.085928 0.000000 9 H 2.560108 1.082294 1.811050 0.000000 10 C 3.382535 1.380418 2.158737 2.147147 0.000000 11 H 4.129338 2.145343 3.095348 2.482754 1.089587 12 C 3.874886 2.425892 2.756388 3.407874 1.410748 13 H 4.820687 3.391113 3.830852 4.278019 2.153159 14 C 3.571178 2.821236 2.655911 3.896114 2.425158 15 H 3.231899 2.654957 2.081720 3.689328 2.755892 16 H 4.369779 3.893890 3.689096 4.962521 3.406883 11 12 13 14 15 11 H 0.000000 12 C 2.153471 0.000000 13 H 2.444981 1.089876 0.000000 14 C 3.390500 1.378658 2.144052 0.000000 15 H 3.830172 2.158450 3.095955 1.085091 0.000000 16 H 4.277495 2.146740 2.483506 1.081650 1.810944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416097 -0.771238 -0.254235 2 1 0 -1.906141 -1.356573 0.512906 3 1 0 -1.217240 -1.314786 -1.169520 4 6 0 -1.491830 0.608205 -0.253869 5 1 0 -1.361565 1.167643 -1.172951 6 1 0 -2.056662 1.132510 0.507429 7 6 0 0.287711 1.425014 0.511462 8 1 0 -0.002161 1.034589 1.482431 9 1 0 0.112838 2.488081 0.408169 10 6 0 1.213068 0.778828 -0.283341 11 1 0 1.766371 1.333953 -1.040237 12 6 0 1.302107 -0.629104 -0.286378 13 1 0 1.919508 -1.106218 -1.047305 14 6 0 0.470973 -1.390261 0.507696 15 1 0 0.127918 -1.043055 1.476810 16 1 0 0.421533 -2.464810 0.394257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996186 3.8671670 2.4558668 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 144.0544965073 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_TSOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999476 0.001309 -0.000673 0.032332 Ang= 3.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112870175584 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000331352 0.000171743 0.000013180 2 1 0.000049468 0.000051306 0.000057158 3 1 0.000028912 0.000002147 -0.000055017 4 6 0.000526210 -0.000036346 -0.000236711 5 1 0.000028608 0.000037432 0.000025503 6 1 -0.000075855 -0.000019483 0.000004653 7 6 -0.000420078 -0.000169061 0.000233641 8 1 -0.000066188 -0.000002740 -0.000005401 9 1 0.000073985 0.000084732 -0.000079692 10 6 0.000081417 -0.000470100 0.000085693 11 1 0.000006789 -0.000017629 -0.000012147 12 6 -0.000351313 0.000144154 -0.000256571 13 1 -0.000012465 0.000005476 -0.000003555 14 6 0.000510171 0.000219889 0.000100212 15 1 -0.000039987 -0.000029487 0.000112238 16 1 -0.000008323 0.000027970 0.000016818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526210 RMS 0.000180195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436676 RMS 0.000077126 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 --- -0.05217 0.00159 0.00619 0.00705 0.00892 Eigenvalues --- 0.01175 0.01299 0.01687 0.01776 0.02001 Eigenvalues --- 0.02040 0.02406 0.02480 0.02575 0.02813 Eigenvalues --- 0.03085 0.03700 0.03816 0.04059 0.04169 Eigenvalues --- 0.04380 0.04930 0.05559 0.05776 0.08255 Eigenvalues --- 0.10716 0.10941 0.12281 0.22330 0.22439 Eigenvalues --- 0.24373 0.24697 0.26428 0.26926 0.26974 Eigenvalues --- 0.27255 0.27397 0.27729 0.39400 0.59242 Eigenvalues --- 0.59697 0.67497 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D42 1 0.53484 0.51785 0.17470 -0.17212 -0.16945 D50 D41 D53 D24 A21 1 0.16237 -0.14844 0.14157 0.13379 0.12567 RFO step: Lambda0=2.639947522D-07 Lambda=-1.88471202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508540 RMS(Int)= 0.00002599 Iteration 2 RMS(Cart)= 0.00002152 RMS(Int)= 0.00001258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 0.00009 0.00000 0.00080 0.00080 2.04595 R2 2.04644 0.00004 0.00000 0.00058 0.00058 2.04702 R3 2.61070 0.00021 0.00000 0.00061 0.00060 2.61130 R4 4.01973 -0.00007 0.00000 -0.02116 -0.02118 3.99855 R5 4.29463 -0.00003 0.00000 0.00857 0.00858 4.30321 R6 2.04811 -0.00004 0.00000 -0.00083 -0.00083 2.04729 R7 2.04711 -0.00005 0.00000 -0.00076 -0.00077 2.04634 R8 3.97278 0.00032 0.00000 0.02010 0.02009 3.99286 R9 4.30144 0.00011 0.00000 -0.00166 -0.00165 4.29978 R10 2.05211 -0.00003 0.00000 -0.00052 -0.00052 2.05159 R11 2.04524 -0.00005 0.00000 -0.00069 -0.00069 2.04455 R12 2.60861 -0.00007 0.00000 -0.00060 -0.00059 2.60802 R13 2.05902 0.00002 0.00000 0.00004 0.00004 2.05906 R14 2.66593 0.00040 0.00000 0.00105 0.00106 2.66699 R15 2.05957 0.00001 0.00000 -0.00043 -0.00043 2.05913 R16 2.60529 0.00044 0.00000 0.00199 0.00199 2.60728 R17 2.05052 0.00008 0.00000 0.00086 0.00087 2.05140 R18 2.04402 0.00003 0.00000 0.00028 0.00028 2.04430 A1 1.99411 0.00001 0.00000 -0.00080 -0.00083 1.99328 A2 2.11184 -0.00002 0.00000 -0.00115 -0.00114 2.11069 A3 1.56120 -0.00003 0.00000 0.00142 0.00142 1.56262 A4 2.10768 -0.00001 0.00000 -0.00199 -0.00202 2.10566 A5 1.56457 0.00004 0.00000 0.00828 0.00830 1.57287 A6 1.91677 0.00004 0.00000 0.00049 0.00047 1.91723 A7 1.39059 0.00002 0.00000 -0.00467 -0.00468 1.38590 A8 2.10434 0.00001 0.00000 0.00116 0.00114 2.10548 A9 2.10835 0.00000 0.00000 0.00134 0.00133 2.10968 A10 1.91946 -0.00001 0.00000 -0.00115 -0.00117 1.91829 A11 1.99193 0.00001 0.00000 0.00154 0.00151 1.99344 A12 1.57722 0.00002 0.00000 -0.00510 -0.00508 1.57214 A13 1.56827 -0.00004 0.00000 -0.00338 -0.00338 1.56489 A14 1.37921 0.00005 0.00000 0.00586 0.00585 1.38506 A15 1.53065 -0.00005 0.00000 -0.00417 -0.00418 1.52647 A16 1.78249 -0.00005 0.00000 -0.00173 -0.00172 1.78077 A17 1.74767 0.00004 0.00000 -0.00279 -0.00279 1.74488 A18 1.97724 0.00002 0.00000 0.00165 0.00164 1.97888 A19 2.12405 0.00003 0.00000 0.00058 0.00056 2.12460 A20 2.10965 -0.00003 0.00000 0.00127 0.00125 2.11091 A21 1.41261 0.00005 0.00000 0.00665 0.00666 1.41927 A22 2.09657 0.00000 0.00000 0.00041 0.00041 2.09698 A23 2.10682 -0.00003 0.00000 -0.00036 -0.00035 2.10647 A24 2.06567 0.00002 0.00000 0.00001 0.00001 2.06568 A25 2.06480 0.00003 0.00000 0.00084 0.00083 2.06563 A26 2.10797 -0.00006 0.00000 -0.00161 -0.00160 2.10637 A27 2.09665 0.00002 0.00000 0.00049 0.00049 2.09714 A28 1.73943 0.00003 0.00000 0.00379 0.00379 1.74323 A29 1.51709 0.00004 0.00000 0.00917 0.00918 1.52627 A30 1.78338 -0.00001 0.00000 -0.00376 -0.00376 1.77962 A31 2.12745 -0.00003 0.00000 -0.00288 -0.00292 2.12453 A32 2.11253 0.00001 0.00000 -0.00078 -0.00078 2.11175 A33 1.97914 0.00000 0.00000 0.00015 0.00016 1.97930 A34 1.43035 -0.00004 0.00000 -0.01227 -0.01225 1.41810 D1 1.95596 0.00004 0.00000 0.01276 0.01275 1.96870 D2 -1.57497 -0.00001 0.00000 0.00180 0.00180 -1.57317 D3 0.39631 0.00002 0.00000 0.00303 0.00299 0.39931 D4 -2.71785 0.00003 0.00000 0.00393 0.00391 -2.71394 D5 -0.01602 0.00008 0.00000 0.01500 0.01500 -0.00102 D6 1.77000 0.00001 0.00000 0.01059 0.01058 1.78057 D7 0.00925 -0.00001 0.00000 -0.00746 -0.00746 0.00179 D8 2.71108 0.00003 0.00000 0.00361 0.00362 2.71471 D9 -1.78609 -0.00003 0.00000 -0.00080 -0.00079 -1.78688 D10 1.78840 0.00005 0.00000 0.00235 0.00235 1.79075 D11 -1.79295 0.00010 0.00000 0.01343 0.01344 -1.77951 D12 -0.00694 0.00004 0.00000 0.00902 0.00902 0.00208 D13 -3.04809 0.00003 0.00000 -0.00860 -0.00862 -3.05671 D14 -0.92155 0.00001 0.00000 -0.00983 -0.00982 -0.93138 D15 1.05555 0.00001 0.00000 -0.00786 -0.00786 1.04769 D16 1.24089 0.00001 0.00000 -0.00768 -0.00769 1.23320 D17 -2.91576 -0.00001 0.00000 -0.00890 -0.00890 -2.92466 D18 -0.93866 0.00000 0.00000 -0.00693 -0.00693 -0.94559 D19 -0.90206 0.00000 0.00000 -0.00914 -0.00915 -0.91121 D20 1.22448 -0.00002 0.00000 -0.01037 -0.01036 1.21412 D21 -3.08160 -0.00001 0.00000 -0.00839 -0.00840 -3.09000 D22 -0.86984 0.00002 0.00000 -0.00390 -0.00385 -0.87369 D23 1.57694 -0.00002 0.00000 -0.00052 -0.00054 1.57640 D24 -1.97797 0.00002 0.00000 0.00981 0.00980 -1.96817 D25 -0.40126 0.00002 0.00000 0.00271 0.00271 -0.39856 D26 -1.21125 0.00002 0.00000 -0.00678 -0.00678 -1.21803 D27 3.09390 0.00002 0.00000 -0.00748 -0.00748 3.08642 D28 0.91465 0.00005 0.00000 -0.00714 -0.00714 0.90751 D29 2.92654 0.00000 0.00000 -0.00553 -0.00553 2.92101 D30 0.94851 0.00000 0.00000 -0.00624 -0.00623 0.94228 D31 -1.23074 0.00003 0.00000 -0.00590 -0.00590 -1.23664 D32 0.93462 0.00000 0.00000 -0.00705 -0.00705 0.92757 D33 -1.04341 0.00000 0.00000 -0.00775 -0.00775 -1.05116 D34 3.06052 0.00003 0.00000 -0.00741 -0.00741 3.05311 D35 0.87214 0.00004 0.00000 -0.00254 -0.00257 0.86957 D36 -0.39808 0.00002 0.00000 0.00263 0.00263 -0.39545 D37 1.38597 -0.00004 0.00000 -0.00096 -0.00097 1.38501 D38 -2.15206 0.00000 0.00000 0.00847 0.00847 -2.14359 D39 1.91411 0.00002 0.00000 0.00406 0.00407 1.91818 D40 -1.04473 0.00005 0.00000 0.00361 0.00362 -1.04111 D41 -2.73577 -0.00001 0.00000 -0.00256 -0.00256 -2.73833 D42 0.58857 0.00003 0.00000 -0.00301 -0.00301 0.58556 D43 -0.02018 0.00006 0.00000 0.00765 0.00765 -0.01253 D44 -2.97902 0.00009 0.00000 0.00719 0.00719 -2.97183 D45 2.95988 0.00000 0.00000 0.00229 0.00230 2.96218 D46 -0.00439 0.00001 0.00000 0.00402 0.00404 -0.00035 D47 -0.00212 0.00004 0.00000 0.00180 0.00181 -0.00032 D48 -2.96640 0.00005 0.00000 0.00353 0.00354 -2.96285 D49 1.03619 0.00001 0.00000 0.00483 0.00482 1.04101 D50 -0.57643 -0.00005 0.00000 -0.00794 -0.00793 -0.58436 D51 2.96695 0.00002 0.00000 0.00254 0.00253 2.96949 D52 -1.92486 0.00003 0.00000 0.00657 0.00656 -1.91830 D53 2.74570 -0.00004 0.00000 -0.00621 -0.00619 2.73951 D54 0.00590 0.00003 0.00000 0.00428 0.00427 0.01018 D55 0.39312 0.00002 0.00000 0.00315 0.00316 0.39629 D56 2.12919 0.00008 0.00000 0.01318 0.01316 2.14235 D57 -1.38614 0.00002 0.00000 0.00329 0.00329 -1.38285 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.017564 0.001800 NO RMS Displacement 0.005086 0.001200 NO Predicted change in Energy=-9.331875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564095 2.832258 0.007043 2 1 0 -0.162442 3.486555 0.770420 3 1 0 -0.825085 3.334863 -0.916357 4 6 0 -0.294760 1.476977 0.019518 5 1 0 -0.338952 0.896910 -0.894415 6 1 0 0.324862 1.040632 0.793015 7 6 0 -1.960656 0.419219 0.774778 8 1 0 -1.732803 0.849361 1.745192 9 1 0 -1.639191 -0.608990 0.674701 10 6 0 -2.955809 0.933332 -0.031478 11 1 0 -3.423220 0.306959 -0.790704 12 6 0 -3.231522 2.317410 -0.041687 13 1 0 -3.900915 2.706045 -0.808631 14 6 0 -2.512009 3.184574 0.754513 15 1 0 -2.138946 2.887820 1.729802 16 1 0 -2.606434 4.255958 0.638307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082670 0.000000 3 H 1.083234 1.818605 0.000000 4 C 1.381840 2.149364 2.146823 0.000000 5 H 2.146833 3.083683 2.486046 1.083377 0.000000 6 H 2.148935 2.494096 3.083477 1.082878 1.818990 7 C 2.891809 3.555580 3.556746 2.112932 2.375778 8 H 2.884253 3.220404 3.753067 2.332342 2.985398 9 H 3.666577 4.354703 4.329920 2.566714 2.533866 10 C 3.054128 3.868447 3.330217 2.716493 2.755708 11 H 3.897195 4.814521 3.991778 3.436956 3.141895 12 C 2.717096 3.383145 2.755213 3.055265 3.333456 13 H 3.437386 4.132648 3.141297 3.898820 3.995987 14 C 2.115941 2.368947 2.379098 2.893492 3.560133 15 H 2.334768 2.277161 2.988015 2.883846 3.753694 16 H 2.568378 2.565644 2.537440 3.667352 4.332888 6 7 8 9 10 6 H 0.000000 7 C 2.368561 0.000000 8 H 2.275348 1.085653 0.000000 9 H 2.567636 1.081928 1.811492 0.000000 10 C 3.384391 1.380105 2.158553 2.147307 0.000000 11 H 4.134557 2.145327 3.095558 2.483774 1.089606 12 C 3.869722 2.425869 2.755768 3.407718 1.411309 13 H 4.816229 3.391366 3.830143 4.278449 2.153997 14 C 3.556094 2.819856 2.653644 3.893495 2.425454 15 H 3.218699 2.652894 2.078582 3.686553 2.754885 16 H 4.353706 3.893099 3.686913 4.960303 3.407421 11 12 13 14 15 11 H 0.000000 12 C 2.153993 0.000000 13 H 2.446248 1.089646 0.000000 14 C 3.390968 1.379712 2.145104 0.000000 15 H 3.829249 2.158069 3.095354 1.085554 0.000000 16 H 4.278295 2.147346 2.484259 1.081797 1.811548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451580 -0.700430 -0.255139 2 1 0 -1.974520 -1.261725 0.508835 3 1 0 -1.283511 -1.250035 -1.173335 4 6 0 -1.460990 0.681377 -0.253011 5 1 0 -1.302043 1.235939 -1.170018 6 1 0 -1.992706 1.232303 0.512747 7 6 0 0.369009 1.412227 0.509514 8 1 0 0.057529 1.039898 1.480593 9 1 0 0.247598 2.481793 0.400632 10 6 0 1.255113 0.713992 -0.285456 11 1 0 1.837347 1.235515 -1.044573 12 6 0 1.265348 -0.697280 -0.285093 13 1 0 1.854882 -1.210670 -1.044177 14 6 0 0.389934 -1.407552 0.510375 15 1 0 0.072680 -1.038629 1.480773 16 1 0 0.281739 -2.478392 0.401383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3996318 3.8663055 2.4561659 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 144.0500951741 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_TSOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999649 0.001049 -0.000062 0.026459 Ang= 3.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860867245 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179465 -0.000011067 0.000100813 2 1 0.000062805 0.000001511 0.000020800 3 1 -0.000019994 0.000021641 -0.000019510 4 6 -0.000036705 -0.000044388 0.000035973 5 1 0.000035936 0.000006908 -0.000004089 6 1 0.000002754 -0.000005735 -0.000027883 7 6 -0.000103512 0.000108001 -0.000120010 8 1 0.000003210 -0.000029246 -0.000019234 9 1 -0.000014118 -0.000004327 0.000016010 10 6 0.000052193 0.000191579 0.000109616 11 1 0.000005348 0.000007023 0.000003800 12 6 0.000024695 -0.000318178 -0.000058160 13 1 0.000004246 -0.000011153 0.000002389 14 6 0.000201135 0.000000034 -0.000083016 15 1 0.000047892 0.000056420 0.000000902 16 1 -0.000086419 0.000030978 0.000041599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318178 RMS 0.000080790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253083 RMS 0.000036377 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 --- -0.05286 0.00189 0.00601 0.00706 0.00867 Eigenvalues --- 0.01173 0.01283 0.01688 0.01772 0.02009 Eigenvalues --- 0.02068 0.02395 0.02482 0.02570 0.02805 Eigenvalues --- 0.03082 0.03699 0.03816 0.04057 0.04173 Eigenvalues --- 0.04379 0.04938 0.05557 0.05787 0.08262 Eigenvalues --- 0.10714 0.10941 0.12280 0.22330 0.22437 Eigenvalues --- 0.24374 0.24690 0.26427 0.26926 0.26974 Eigenvalues --- 0.27255 0.27395 0.27728 0.39374 0.59227 Eigenvalues --- 0.59694 0.67495 Eigenvectors required to have negative eigenvalues: R8 R4 D4 D8 D42 1 0.52603 0.52522 -0.17494 0.17392 -0.16630 D50 D41 D53 D1 D24 1 0.16464 -0.14807 0.14460 -0.13105 0.12690 RFO step: Lambda0=2.448205210D-07 Lambda=-1.54170882D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078106 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04595 0.00005 0.00000 0.00023 0.00023 2.04618 R2 2.04702 0.00003 0.00000 0.00017 0.00017 2.04718 R3 2.61130 0.00002 0.00000 -0.00019 -0.00019 2.61111 R4 3.99855 -0.00011 0.00000 -0.00176 -0.00176 3.99679 R5 4.30321 -0.00004 0.00000 -0.00200 -0.00200 4.30122 R6 2.04729 0.00000 0.00000 -0.00008 -0.00008 2.04720 R7 2.04634 -0.00002 0.00000 -0.00015 -0.00015 2.04620 R8 3.99286 -0.00003 0.00000 0.00342 0.00342 3.99629 R9 4.29978 0.00000 0.00000 -0.00003 -0.00003 4.29976 R10 2.05159 -0.00003 0.00000 -0.00019 -0.00019 2.05140 R11 2.04455 0.00000 0.00000 0.00000 0.00000 2.04454 R12 2.60802 -0.00015 0.00000 -0.00059 -0.00059 2.60743 R13 2.05906 -0.00001 0.00000 0.00012 0.00012 2.05918 R14 2.66699 -0.00025 0.00000 -0.00040 -0.00040 2.66658 R15 2.05913 -0.00001 0.00000 0.00005 0.00005 2.05918 R16 2.60728 0.00008 0.00000 0.00006 0.00006 2.60734 R17 2.05140 0.00001 0.00000 -0.00003 -0.00003 2.05137 R18 2.04430 0.00003 0.00000 0.00022 0.00022 2.04452 A1 1.99328 0.00000 0.00000 -0.00013 -0.00013 1.99315 A2 2.11069 0.00001 0.00000 -0.00048 -0.00048 2.11021 A3 1.56262 0.00003 0.00000 0.00152 0.00152 1.56414 A4 2.10566 -0.00001 0.00000 0.00007 0.00007 2.10573 A5 1.57287 0.00000 0.00000 -0.00083 -0.00083 1.57204 A6 1.91723 -0.00001 0.00000 0.00061 0.00061 1.91784 A7 1.38590 -0.00003 0.00000 -0.00095 -0.00095 1.38495 A8 2.10548 0.00000 0.00000 0.00031 0.00031 2.10579 A9 2.10968 0.00001 0.00000 0.00036 0.00036 2.11005 A10 1.91829 -0.00002 0.00000 -0.00031 -0.00031 1.91798 A11 1.99344 -0.00001 0.00000 -0.00016 -0.00016 1.99328 A12 1.57214 0.00000 0.00000 -0.00052 -0.00052 1.57161 A13 1.56489 0.00002 0.00000 -0.00049 -0.00049 1.56440 A14 1.38506 -0.00002 0.00000 0.00052 0.00052 1.38558 A15 1.52647 0.00000 0.00000 -0.00108 -0.00108 1.52539 A16 1.78077 0.00001 0.00000 0.00053 0.00053 1.78130 A17 1.74488 0.00001 0.00000 -0.00072 -0.00072 1.74416 A18 1.97888 -0.00001 0.00000 -0.00025 -0.00025 1.97864 A19 2.12460 0.00001 0.00000 0.00061 0.00061 2.12522 A20 2.11091 -0.00001 0.00000 0.00014 0.00014 2.11105 A21 1.41927 0.00001 0.00000 0.00111 0.00111 1.42037 A22 2.09698 -0.00002 0.00000 -0.00019 -0.00019 2.09679 A23 2.10647 0.00004 0.00000 0.00047 0.00047 2.10694 A24 2.06568 -0.00002 0.00000 -0.00023 -0.00023 2.06545 A25 2.06563 -0.00001 0.00000 -0.00018 -0.00018 2.06545 A26 2.10637 0.00002 0.00000 0.00050 0.00051 2.10687 A27 2.09714 0.00000 0.00000 -0.00029 -0.00029 2.09685 A28 1.74323 -0.00002 0.00000 0.00055 0.00055 1.74377 A29 1.52627 0.00000 0.00000 -0.00108 -0.00108 1.52519 A30 1.77962 0.00004 0.00000 0.00205 0.00205 1.78167 A31 2.12453 0.00000 0.00000 0.00071 0.00071 2.12524 A32 2.11175 0.00000 0.00000 -0.00058 -0.00058 2.11117 A33 1.97930 -0.00002 0.00000 -0.00073 -0.00073 1.97858 A34 1.41810 0.00000 0.00000 0.00160 0.00160 1.41970 D1 1.96870 0.00001 0.00000 -0.00049 -0.00049 1.96822 D2 -1.57317 0.00000 0.00000 -0.00185 -0.00185 -1.57502 D3 0.39931 0.00000 0.00000 -0.00026 -0.00026 0.39905 D4 -2.71394 0.00003 0.00000 0.00067 0.00067 -2.71327 D5 -0.00102 0.00002 0.00000 0.00205 0.00205 0.00103 D6 1.78057 0.00004 0.00000 0.00139 0.00139 1.78197 D7 0.00179 0.00001 0.00000 -0.00084 -0.00084 0.00095 D8 2.71471 0.00001 0.00000 0.00054 0.00054 2.71525 D9 -1.78688 0.00003 0.00000 -0.00012 -0.00012 -1.78700 D10 1.79075 0.00000 0.00000 -0.00144 -0.00144 1.78932 D11 -1.77951 -0.00001 0.00000 -0.00006 -0.00006 -1.77957 D12 0.00208 0.00001 0.00000 -0.00072 -0.00072 0.00136 D13 -3.05671 0.00002 0.00000 0.00104 0.00104 -3.05567 D14 -0.93138 0.00002 0.00000 0.00160 0.00160 -0.92977 D15 1.04769 0.00000 0.00000 0.00072 0.00072 1.04841 D16 1.23320 0.00002 0.00000 0.00116 0.00116 1.23436 D17 -2.92466 0.00002 0.00000 0.00173 0.00173 -2.92293 D18 -0.94559 0.00001 0.00000 0.00084 0.00084 -0.94475 D19 -0.91121 0.00004 0.00000 0.00130 0.00130 -0.90991 D20 1.21412 0.00004 0.00000 0.00186 0.00186 1.21598 D21 -3.09000 0.00002 0.00000 0.00098 0.00098 -3.08902 D22 -0.87369 0.00003 0.00000 0.00152 0.00152 -0.87217 D23 1.57640 -0.00001 0.00000 -0.00045 -0.00045 1.57596 D24 -1.96817 -0.00001 0.00000 0.00095 0.00094 -1.96722 D25 -0.39856 0.00000 0.00000 0.00015 0.00015 -0.39841 D26 -1.21803 -0.00002 0.00000 -0.00028 -0.00028 -1.21831 D27 3.08642 -0.00001 0.00000 0.00018 0.00018 3.08660 D28 0.90751 -0.00001 0.00000 0.00011 0.00011 0.90761 D29 2.92101 -0.00001 0.00000 -0.00032 -0.00032 2.92069 D30 0.94228 0.00000 0.00000 0.00014 0.00014 0.94242 D31 -1.23664 0.00000 0.00000 0.00007 0.00007 -1.23657 D32 0.92757 0.00000 0.00000 -0.00017 -0.00017 0.92741 D33 -1.05116 0.00001 0.00000 0.00029 0.00029 -1.05086 D34 3.05311 0.00001 0.00000 0.00022 0.00022 3.05334 D35 0.86957 0.00000 0.00000 0.00050 0.00050 0.87007 D36 -0.39545 0.00000 0.00000 0.00015 0.00015 -0.39530 D37 1.38501 0.00001 0.00000 0.00025 0.00025 1.38525 D38 -2.14359 0.00000 0.00000 0.00163 0.00163 -2.14196 D39 1.91818 0.00000 0.00000 0.00068 0.00068 1.91887 D40 -1.04111 -0.00001 0.00000 0.00035 0.00035 -1.04076 D41 -2.73833 0.00001 0.00000 -0.00093 -0.00094 -2.73927 D42 0.58556 0.00000 0.00000 -0.00127 -0.00127 0.58429 D43 -0.01253 -0.00001 0.00000 0.00048 0.00048 -0.01205 D44 -2.97183 -0.00002 0.00000 0.00015 0.00015 -2.97168 D45 2.96218 0.00002 0.00000 0.00096 0.00096 2.96315 D46 -0.00035 0.00000 0.00000 0.00074 0.00074 0.00039 D47 -0.00032 0.00001 0.00000 0.00064 0.00064 0.00032 D48 -2.96285 -0.00001 0.00000 0.00042 0.00042 -2.96243 D49 1.04101 0.00001 0.00000 -0.00043 -0.00043 1.04058 D50 -0.58436 0.00002 0.00000 0.00036 0.00036 -0.58401 D51 2.96949 0.00006 0.00000 0.00225 0.00225 2.97174 D52 -1.91830 -0.00001 0.00000 -0.00067 -0.00067 -1.91897 D53 2.73951 0.00000 0.00000 0.00012 0.00012 2.73963 D54 0.01018 0.00004 0.00000 0.00201 0.00201 0.01219 D55 0.39629 0.00001 0.00000 -0.00035 -0.00035 0.39593 D56 2.14235 -0.00001 0.00000 -0.00033 -0.00033 2.14202 D57 -1.38285 -0.00004 0.00000 -0.00209 -0.00209 -1.38494 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000781 0.001200 YES Predicted change in Energy=-6.484420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564098 2.832572 0.007659 2 1 0 -0.161246 3.486478 0.770915 3 1 0 -0.825304 3.335701 -0.915498 4 6 0 -0.294305 1.477477 0.019384 5 1 0 -0.338974 0.897494 -0.894528 6 1 0 0.324982 1.040520 0.792694 7 6 0 -1.961484 0.418389 0.775026 8 1 0 -1.732484 0.848436 1.745102 9 1 0 -1.640384 -0.609925 0.674882 10 6 0 -2.955834 0.933121 -0.031294 11 1 0 -3.423470 0.306882 -0.790586 12 6 0 -3.231173 2.317052 -0.041777 13 1 0 -3.900925 2.705445 -0.808570 14 6 0 -2.511550 3.184807 0.753735 15 1 0 -2.137607 2.889287 1.729046 16 1 0 -2.608122 4.256148 0.637830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083322 1.818707 0.000000 4 C 1.381741 2.149090 2.146850 0.000000 5 H 2.146892 3.083524 2.486324 1.083333 0.000000 6 H 2.148998 2.493912 3.083656 1.082800 1.818794 7 C 2.893064 3.557252 3.558017 2.114744 2.376865 8 H 2.884551 3.221350 3.753433 2.332842 2.985284 9 H 3.668019 4.356327 4.331470 2.568823 2.535553 10 C 3.054478 3.869482 3.330671 2.717098 2.755793 11 H 3.897732 4.815622 3.992470 3.437734 3.142251 12 C 2.716891 3.384151 2.754858 3.055130 3.332738 13 H 3.437558 4.134003 3.141353 3.898861 3.995443 14 C 2.115010 2.369647 2.377506 2.893168 3.559305 15 H 2.332879 2.276105 2.985807 2.883386 3.753060 16 H 2.569381 2.568522 2.537419 3.668411 4.333325 6 7 8 9 10 6 H 0.000000 7 C 2.369659 0.000000 8 H 2.275334 1.085554 0.000000 9 H 2.569147 1.081925 1.811261 0.000000 10 C 3.384411 1.379794 2.158550 2.147110 0.000000 11 H 4.134718 2.144989 3.095550 2.483451 1.089671 12 C 3.869381 2.425737 2.756055 3.407551 1.411095 13 H 4.816047 3.391140 3.830386 4.278125 2.153715 14 C 3.556036 2.820655 2.654879 3.894244 2.425644 15 H 3.218546 2.654527 2.080735 3.688221 2.755881 16 H 4.355151 3.894272 3.688535 4.961507 3.407512 11 12 13 14 15 11 H 0.000000 12 C 2.153712 0.000000 13 H 2.445688 1.089673 0.000000 14 C 3.391014 1.379744 2.144982 0.000000 15 H 3.830249 2.158507 3.095574 1.085540 0.000000 16 H 4.278068 2.147126 2.483564 1.081911 1.811200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455347 -0.692970 -0.254539 2 1 0 -1.982501 -1.250648 0.509364 3 1 0 -1.290044 -1.244229 -1.172349 4 6 0 -1.457759 0.688768 -0.253460 5 1 0 -1.295262 1.242089 -1.170542 6 1 0 -1.986124 1.243260 0.511932 7 6 0 0.377595 1.410929 0.509498 8 1 0 0.062894 1.040813 1.480273 9 1 0 0.262364 2.481145 0.400310 10 6 0 1.259090 0.707287 -0.285290 11 1 0 1.844417 1.225312 -1.044516 12 6 0 1.261353 -0.703806 -0.284901 13 1 0 1.848582 -1.220372 -1.043656 14 6 0 0.381801 -1.409723 0.509935 15 1 0 0.065338 -1.039921 1.480242 16 1 0 0.269939 -2.480356 0.401479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989796 3.8659425 2.4554723 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 144.0450571985 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_TSOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000078 0.000016 0.002705 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860235450 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.000035983 -0.000009694 -0.000016758 2 1 -0.000028070 -0.000007288 0.000014798 3 1 0.000002687 0.000003563 -0.000005334 4 6 0.000009469 0.000031371 -0.000013958 5 1 -0.000004014 0.000001134 0.000001082 6 1 -0.000004119 -0.000005443 -0.000001735 7 6 -0.000055577 0.000007994 -0.000014172 8 1 0.000006184 0.000006910 -0.000007409 9 1 0.000003769 0.000002230 0.000002688 10 6 0.000029271 -0.000055753 0.000037684 11 1 0.000003480 0.000002390 -0.000004741 12 6 0.000000657 0.000033152 0.000008014 13 1 0.000005713 0.000000622 -0.000005544 14 6 -0.000023024 -0.000010879 0.000009791 15 1 0.000007418 -0.000001327 0.000004771 16 1 0.000010174 0.000001017 -0.000009178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055753 RMS 0.000017854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048803 RMS 0.000007136 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05373 0.00180 0.00504 0.00679 0.00876 Eigenvalues --- 0.01161 0.01308 0.01680 0.01885 0.02010 Eigenvalues --- 0.02190 0.02438 0.02491 0.02568 0.02786 Eigenvalues --- 0.03074 0.03698 0.03817 0.04056 0.04174 Eigenvalues --- 0.04379 0.04937 0.05557 0.05783 0.08270 Eigenvalues --- 0.10718 0.10940 0.12281 0.22330 0.22438 Eigenvalues --- 0.24375 0.24691 0.26428 0.26926 0.26973 Eigenvalues --- 0.27255 0.27395 0.27728 0.39441 0.59214 Eigenvalues --- 0.59695 0.67477 Eigenvectors required to have negative eigenvalues: R8 R4 D8 D4 D42 1 0.54354 0.50560 0.17261 -0.17046 -0.17042 D50 D41 D53 D24 D1 1 0.16158 -0.15188 0.14108 0.13020 -0.12940 RFO step: Lambda0=2.002109390D-08 Lambda=-1.08649278D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049666 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R2 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R3 2.61111 -0.00002 0.00000 0.00004 0.00004 2.61115 R4 3.99679 0.00001 0.00000 -0.00086 -0.00086 3.99593 R5 4.30122 0.00000 0.00000 -0.00072 -0.00072 4.30050 R6 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R7 2.04620 0.00000 0.00000 0.00000 0.00000 2.04620 R8 3.99629 0.00002 0.00000 -0.00001 -0.00001 3.99628 R9 4.29976 0.00000 0.00000 -0.00025 -0.00025 4.29951 R10 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R12 2.60743 -0.00005 0.00000 -0.00003 -0.00003 2.60740 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.66658 0.00003 0.00000 0.00001 0.00001 2.66659 R15 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R16 2.60734 -0.00001 0.00000 0.00005 0.00005 2.60738 R17 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R18 2.04452 0.00000 0.00000 0.00002 0.00002 2.04453 A1 1.99315 0.00000 0.00000 0.00005 0.00005 1.99320 A2 2.11021 0.00000 0.00000 -0.00009 -0.00009 2.11012 A3 1.56414 -0.00001 0.00000 -0.00006 -0.00006 1.56408 A4 2.10573 0.00000 0.00000 -0.00001 -0.00001 2.10572 A5 1.57204 0.00000 0.00000 0.00021 0.00021 1.57225 A6 1.91784 0.00000 0.00000 0.00000 0.00000 1.91784 A7 1.38495 0.00001 0.00000 0.00038 0.00038 1.38534 A8 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A9 2.11005 0.00000 0.00000 0.00003 0.00003 2.11008 A10 1.91798 0.00000 0.00000 -0.00001 -0.00001 1.91797 A11 1.99328 0.00000 0.00000 0.00001 0.00001 1.99329 A12 1.57161 0.00000 0.00000 0.00037 0.00038 1.57199 A13 1.56440 0.00000 0.00000 -0.00039 -0.00039 1.56400 A14 1.38558 0.00000 0.00000 0.00005 0.00005 1.38563 A15 1.52539 -0.00001 0.00000 -0.00006 -0.00006 1.52532 A16 1.78130 0.00000 0.00000 0.00013 0.00013 1.78143 A17 1.74416 0.00000 0.00000 -0.00016 -0.00016 1.74400 A18 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97861 A19 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A20 2.11105 0.00000 0.00000 0.00006 0.00006 2.11111 A21 1.42037 0.00001 0.00000 -0.00026 -0.00026 1.42012 A22 2.09679 0.00000 0.00000 0.00006 0.00006 2.09685 A23 2.10694 0.00000 0.00000 -0.00010 -0.00010 2.10684 A24 2.06545 0.00000 0.00000 0.00002 0.00002 2.06547 A25 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A26 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A27 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A28 1.74377 0.00000 0.00000 0.00021 0.00021 1.74398 A29 1.52519 0.00000 0.00000 0.00046 0.00046 1.52565 A30 1.78167 -0.00001 0.00000 -0.00048 -0.00048 1.78119 A31 2.12524 0.00000 0.00000 -0.00007 -0.00007 2.12517 A32 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11112 A33 1.97858 0.00000 0.00000 0.00005 0.00005 1.97863 A34 1.41970 0.00000 0.00000 -0.00012 -0.00012 1.41957 D1 1.96822 0.00000 0.00000 -0.00002 -0.00002 1.96820 D2 -1.57502 0.00001 0.00000 -0.00016 -0.00016 -1.57518 D3 0.39905 0.00000 0.00000 -0.00022 -0.00022 0.39883 D4 -2.71327 -0.00001 0.00000 -0.00067 -0.00067 -2.71394 D5 0.00103 -0.00001 0.00000 -0.00063 -0.00063 0.00039 D6 1.78197 -0.00001 0.00000 -0.00112 -0.00112 1.78084 D7 0.00095 0.00000 0.00000 -0.00081 -0.00081 0.00015 D8 2.71525 0.00000 0.00000 -0.00077 -0.00077 2.71447 D9 -1.78700 0.00000 0.00000 -0.00126 -0.00126 -1.78826 D10 1.78932 0.00000 0.00000 -0.00054 -0.00054 1.78877 D11 -1.77957 0.00001 0.00000 -0.00051 -0.00051 -1.78008 D12 0.00136 0.00000 0.00000 -0.00100 -0.00100 0.00037 D13 -3.05567 0.00000 0.00000 0.00087 0.00087 -3.05480 D14 -0.92977 0.00000 0.00000 0.00089 0.00089 -0.92888 D15 1.04841 0.00000 0.00000 0.00102 0.00102 1.04943 D16 1.23436 0.00000 0.00000 0.00082 0.00082 1.23518 D17 -2.92293 0.00000 0.00000 0.00084 0.00084 -2.92209 D18 -0.94475 0.00000 0.00000 0.00098 0.00098 -0.94377 D19 -0.90991 0.00000 0.00000 0.00074 0.00074 -0.90917 D20 1.21598 0.00000 0.00000 0.00076 0.00076 1.21675 D21 -3.08902 0.00000 0.00000 0.00089 0.00089 -3.08813 D22 -0.87217 0.00000 0.00000 0.00088 0.00088 -0.87129 D23 1.57596 0.00000 0.00000 -0.00052 -0.00052 1.57543 D24 -1.96722 0.00000 0.00000 -0.00050 -0.00050 -1.96772 D25 -0.39841 0.00000 0.00000 -0.00026 -0.00026 -0.39867 D26 -1.21831 0.00000 0.00000 0.00090 0.00090 -1.21741 D27 3.08660 0.00001 0.00000 0.00094 0.00094 3.08754 D28 0.90761 0.00001 0.00000 0.00089 0.00089 0.90850 D29 2.92069 0.00000 0.00000 0.00077 0.00077 2.92146 D30 0.94242 0.00000 0.00000 0.00081 0.00081 0.94323 D31 -1.23657 0.00000 0.00000 0.00075 0.00075 -1.23581 D32 0.92741 0.00000 0.00000 0.00076 0.00076 0.92817 D33 -1.05086 0.00000 0.00000 0.00080 0.00080 -1.05006 D34 3.05334 0.00000 0.00000 0.00075 0.00075 3.05408 D35 0.87007 0.00001 0.00000 0.00077 0.00077 0.87085 D36 -0.39530 0.00000 0.00000 -0.00028 -0.00028 -0.39558 D37 1.38525 0.00000 0.00000 -0.00016 -0.00016 1.38509 D38 -2.14196 0.00000 0.00000 -0.00006 -0.00006 -2.14201 D39 1.91887 0.00000 0.00000 0.00003 0.00003 1.91890 D40 -1.04076 0.00000 0.00000 0.00020 0.00020 -1.04056 D41 -2.73927 -0.00001 0.00000 -0.00014 -0.00014 -2.73941 D42 0.58429 0.00000 0.00000 0.00003 0.00003 0.58432 D43 -0.01205 0.00000 0.00000 -0.00005 -0.00005 -0.01210 D44 -2.97168 0.00000 0.00000 0.00012 0.00012 -2.97155 D45 2.96315 -0.00001 0.00000 -0.00061 -0.00061 2.96253 D46 0.00039 0.00000 0.00000 -0.00041 -0.00041 -0.00002 D47 0.00032 0.00000 0.00000 -0.00044 -0.00044 -0.00013 D48 -2.96243 0.00000 0.00000 -0.00024 -0.00024 -2.96268 D49 1.04058 0.00001 0.00000 0.00026 0.00026 1.04084 D50 -0.58401 0.00000 0.00000 -0.00040 -0.00040 -0.58441 D51 2.97174 0.00000 0.00000 -0.00020 -0.00020 2.97153 D52 -1.91897 0.00001 0.00000 0.00046 0.00046 -1.91851 D53 2.73963 0.00000 0.00000 -0.00020 -0.00020 2.73944 D54 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D55 0.39593 0.00000 0.00000 -0.00020 -0.00020 0.39573 D56 2.14202 0.00000 0.00000 0.00032 0.00032 2.14234 D57 -1.38494 0.00001 0.00000 0.00012 0.00012 -1.38482 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-4.431430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0833 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,14) 2.115 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2761 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,7) 2.1147 -DE/DX = 0.0 ! ! R9 R(6,8) 2.2753 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(7,10) 1.3798 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R14 R(10,12) 1.4111 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0855 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.1993 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9062 -DE/DX = 0.0 ! ! A3 A(2,1,14) 89.6187 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.6496 -DE/DX = 0.0 ! ! A5 A(3,1,14) 90.071 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.8843 -DE/DX = 0.0 ! ! A7 A(1,2,15) 79.352 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.6528 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.8968 -DE/DX = 0.0 ! ! A10 A(1,4,7) 109.8924 -DE/DX = 0.0 ! ! A11 A(5,4,6) 114.2064 -DE/DX = 0.0 ! ! A12 A(5,4,7) 90.0467 -DE/DX = 0.0 ! ! A13 A(6,4,7) 89.6332 -DE/DX = 0.0 ! ! A14 A(4,6,8) 79.3878 -DE/DX = 0.0 ! ! A15 A(4,7,8) 87.3982 -DE/DX = 0.0 ! ! A16 A(4,7,9) 102.0607 -DE/DX = 0.0 ! ! A17 A(4,7,10) 99.9329 -DE/DX = 0.0 ! ! A18 A(8,7,9) 113.3677 -DE/DX = 0.0 ! ! A19 A(8,7,10) 121.7659 -DE/DX = 0.0 ! ! A20 A(9,7,10) 120.9542 -DE/DX = 0.0 ! ! A21 A(6,8,7) 81.3814 -DE/DX = 0.0 ! ! A22 A(7,10,11) 120.1374 -DE/DX = 0.0 ! ! A23 A(7,10,12) 120.7189 -DE/DX = 0.0 ! ! A24 A(11,10,12) 118.3415 -DE/DX = 0.0 ! ! A25 A(10,12,13) 118.3416 -DE/DX = 0.0 ! ! A26 A(10,12,14) 120.7148 -DE/DX = 0.0 ! ! A27 A(13,12,14) 120.1408 -DE/DX = 0.0 ! ! A28 A(1,14,12) 99.9109 -DE/DX = 0.0 ! ! A29 A(1,14,15) 87.387 -DE/DX = 0.0 ! ! A30 A(1,14,16) 102.0821 -DE/DX = 0.0 ! ! A31 A(12,14,15) 121.7673 -DE/DX = 0.0 ! ! A32 A(12,14,16) 120.9612 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3641 -DE/DX = 0.0 ! ! A34 A(2,15,14) 81.3428 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) 112.7704 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) -90.242 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) 22.8639 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.4588 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0588 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 102.0991 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0546 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.5722 -DE/DX = 0.0 ! ! D9 D(3,1,4,7) -102.3875 -DE/DX = 0.0 ! ! D10 D(14,1,4,5) 102.5202 -DE/DX = 0.0 ! ! D11 D(14,1,4,6) -101.9621 -DE/DX = 0.0 ! ! D12 D(14,1,4,7) 0.0782 -DE/DX = 0.0 ! ! D13 D(2,1,14,12) -175.077 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) -53.2721 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) 60.0693 -DE/DX = 0.0 ! ! D16 D(3,1,14,12) 70.7235 -DE/DX = 0.0 ! ! D17 D(3,1,14,15) -167.4715 -DE/DX = 0.0 ! ! D18 D(3,1,14,16) -54.1301 -DE/DX = 0.0 ! ! D19 D(4,1,14,12) -52.1342 -DE/DX = 0.0 ! ! D20 D(4,1,14,15) 69.6708 -DE/DX = 0.0 ! ! D21 D(4,1,14,16) -176.9878 -DE/DX = 0.0 ! ! D22 D(1,2,15,14) -49.9717 -DE/DX = 0.0 ! ! D23 D(1,4,6,8) 90.2956 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) -112.7134 -DE/DX = 0.0 ! ! D25 D(7,4,6,8) -22.8271 -DE/DX = 0.0 ! ! D26 D(1,4,7,8) -69.8042 -DE/DX = 0.0 ! ! D27 D(1,4,7,9) 176.8492 -DE/DX = 0.0 ! ! D28 D(1,4,7,10) 52.0025 -DE/DX = 0.0 ! ! D29 D(5,4,7,8) 167.3432 -DE/DX = 0.0 ! ! D30 D(5,4,7,9) 53.9966 -DE/DX = 0.0 ! ! D31 D(5,4,7,10) -70.8501 -DE/DX = 0.0 ! ! D32 D(6,4,7,8) 53.1365 -DE/DX = 0.0 ! ! D33 D(6,4,7,9) -60.2101 -DE/DX = 0.0 ! ! D34 D(6,4,7,10) 174.9432 -DE/DX = 0.0 ! ! D35 D(4,6,8,7) 49.8515 -DE/DX = 0.0 ! ! D36 D(4,7,8,6) -22.6488 -DE/DX = 0.0 ! ! D37 D(9,7,8,6) 79.3692 -DE/DX = 0.0 ! ! D38 D(10,7,8,6) -122.725 -DE/DX = 0.0 ! ! D39 D(4,7,10,11) 109.9429 -DE/DX = 0.0 ! ! D40 D(4,7,10,12) -59.6311 -DE/DX = 0.0 ! ! D41 D(8,7,10,11) -156.9484 -DE/DX = 0.0 ! ! D42 D(8,7,10,12) 33.4776 -DE/DX = 0.0 ! ! D43 D(9,7,10,11) -0.6905 -DE/DX = 0.0 ! ! D44 D(9,7,10,12) -170.2646 -DE/DX = 0.0 ! ! D45 D(7,10,12,13) 169.7757 -DE/DX = 0.0 ! ! D46 D(7,10,12,14) 0.0224 -DE/DX = 0.0 ! ! D47 D(11,10,12,13) 0.0183 -DE/DX = 0.0 ! ! D48 D(11,10,12,14) -169.735 -DE/DX = 0.0 ! ! D49 D(10,12,14,1) 59.6207 -DE/DX = 0.0 ! ! D50 D(10,12,14,15) -33.461 -DE/DX = 0.0 ! ! D51 D(10,12,14,16) 170.2679 -DE/DX = 0.0 ! ! D52 D(13,12,14,1) -109.9488 -DE/DX = 0.0 ! ! D53 D(13,12,14,15) 156.9694 -DE/DX = 0.0 ! ! D54 D(13,12,14,16) 0.6984 -DE/DX = 0.0 ! ! D55 D(1,14,15,2) 22.6853 -DE/DX = 0.0 ! ! D56 D(12,14,15,2) 122.7288 -DE/DX = 0.0 ! ! D57 D(16,14,15,2) -79.3509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564098 2.832572 0.007659 2 1 0 -0.161246 3.486478 0.770915 3 1 0 -0.825304 3.335701 -0.915498 4 6 0 -0.294305 1.477477 0.019384 5 1 0 -0.338974 0.897494 -0.894528 6 1 0 0.324982 1.040520 0.792694 7 6 0 -1.961484 0.418389 0.775026 8 1 0 -1.732484 0.848436 1.745102 9 1 0 -1.640384 -0.609925 0.674882 10 6 0 -2.955834 0.933121 -0.031294 11 1 0 -3.423470 0.306882 -0.790586 12 6 0 -3.231173 2.317052 -0.041777 13 1 0 -3.900925 2.705445 -0.808570 14 6 0 -2.511550 3.184807 0.753735 15 1 0 -2.137607 2.889287 1.729046 16 1 0 -2.608122 4.256148 0.637830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083322 1.818707 0.000000 4 C 1.381741 2.149090 2.146850 0.000000 5 H 2.146892 3.083524 2.486324 1.083333 0.000000 6 H 2.148998 2.493912 3.083656 1.082800 1.818794 7 C 2.893064 3.557252 3.558017 2.114744 2.376865 8 H 2.884551 3.221350 3.753433 2.332842 2.985284 9 H 3.668019 4.356327 4.331470 2.568823 2.535553 10 C 3.054478 3.869482 3.330671 2.717098 2.755793 11 H 3.897732 4.815622 3.992470 3.437734 3.142251 12 C 2.716891 3.384151 2.754858 3.055130 3.332738 13 H 3.437558 4.134003 3.141353 3.898861 3.995443 14 C 2.115010 2.369647 2.377506 2.893168 3.559305 15 H 2.332879 2.276105 2.985807 2.883386 3.753060 16 H 2.569381 2.568522 2.537419 3.668411 4.333325 6 7 8 9 10 6 H 0.000000 7 C 2.369659 0.000000 8 H 2.275334 1.085554 0.000000 9 H 2.569147 1.081925 1.811261 0.000000 10 C 3.384411 1.379794 2.158550 2.147110 0.000000 11 H 4.134718 2.144989 3.095550 2.483451 1.089671 12 C 3.869381 2.425737 2.756055 3.407551 1.411095 13 H 4.816047 3.391140 3.830386 4.278125 2.153715 14 C 3.556036 2.820655 2.654879 3.894244 2.425644 15 H 3.218546 2.654527 2.080735 3.688221 2.755881 16 H 4.355151 3.894272 3.688535 4.961507 3.407512 11 12 13 14 15 11 H 0.000000 12 C 2.153712 0.000000 13 H 2.445688 1.089673 0.000000 14 C 3.391014 1.379744 2.144982 0.000000 15 H 3.830249 2.158507 3.095574 1.085540 0.000000 16 H 4.278068 2.147126 2.483564 1.081911 1.811200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455347 -0.692970 -0.254539 2 1 0 -1.982501 -1.250648 0.509364 3 1 0 -1.290044 -1.244229 -1.172349 4 6 0 -1.457759 0.688768 -0.253460 5 1 0 -1.295262 1.242089 -1.170542 6 1 0 -1.986124 1.243260 0.511932 7 6 0 0.377595 1.410929 0.509498 8 1 0 0.062894 1.040813 1.480273 9 1 0 0.262364 2.481145 0.400310 10 6 0 1.259090 0.707287 -0.285290 11 1 0 1.844417 1.225312 -1.044516 12 6 0 1.261353 -0.703806 -0.284901 13 1 0 1.848582 -1.220372 -1.043656 14 6 0 0.381801 -1.409723 0.509935 15 1 0 0.065338 -1.039921 1.480242 16 1 0 0.269939 -2.480356 0.401479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989796 3.8659425 2.4554723 ********************************************************************** 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 -- -1.05764 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280299 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862546 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280361 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862564 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153849 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862501 0.000000 0.000000 0.000000 14 C 0.000000 4.268481 0.000000 0.000000 15 H 0.000000 0.000000 0.850786 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280299 2 H 0.137454 3 H 0.143848 4 C -0.280361 5 H 0.143871 6 H 0.137436 7 C -0.268411 8 H 0.149203 9 H 0.134656 10 C -0.153947 11 H 0.137504 12 C -0.153849 13 H 0.137499 14 C -0.268481 15 H 0.149214 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001003 4 C 0.000947 7 C 0.015448 10 C -0.016442 12 C -0.016350 14 C 0.015395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5313 Y= -0.0007 Z= 0.1477 Tot= 0.5514 N-N= 1.440450571985D+02 E-N=-2.461401997025D+02 KE=-2.102700844651D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|SB6014|02-Nov-2017|0 ||# opt=(calcfc,ts,modredundant,noeigen) freq pm6 geom=connectivity in tegral=grid=ultrafine||EX1_TSOPTPM6||0,1|C,-0.5640976025,2.832571893,0 .0076586077|H,-0.1612458247,3.4864776962,0.7709147905|H,-0.8253035828, 3.3357012022,-0.915498436|C,-0.2943053956,1.4774765348,0.0193840834|H, -0.3389739667,0.897494431,-0.8945279412|H,0.3249818473,1.0405204502,0. 7926938945|C,-1.9614836386,0.4183890134,0.7750257093|H,-1.7324840197,0 .8484355586,1.7451016021|H,-1.6403844902,-0.609924793,0.6748824092|C,- 2.9558336028,0.9331206884,-0.0312940338|H,-3.4234702047,0.3068824615,- 0.7905862911|C,-3.2311730439,2.317052446,-0.0417766094|H,-3.9009245352 ,2.7054450765,-0.8085698999|C,-2.5115496499,3.1848067097,0.7537347909| H,-2.1376069119,2.8892872221,1.7290459896|H,-2.608121978,4.2561477693, 0.6378303343||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.5 70e-009|RMSF=1.785e-005|Dipole=0.2045194,0.0410932,0.0595755|PG=C01 [X (C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:06:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_TSOPTPM6.chk" ------------ EX1_TSOPTPM6 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5640976025,2.832571893,0.0076586077 H,0,-0.1612458247,3.4864776962,0.7709147905 H,0,-0.8253035828,3.3357012022,-0.915498436 C,0,-0.2943053956,1.4774765348,0.0193840834 H,0,-0.3389739667,0.897494431,-0.8945279412 H,0,0.3249818473,1.0405204502,0.7926938945 C,0,-1.9614836386,0.4183890134,0.7750257093 H,0,-1.7324840197,0.8484355586,1.7451016021 H,0,-1.6403844902,-0.609924793,0.6748824092 C,0,-2.9558336028,0.9331206884,-0.0312940338 H,0,-3.4234702047,0.3068824615,-0.7905862911 C,0,-3.2311730439,2.317052446,-0.0417766094 H,0,-3.9009245352,2.7054450765,-0.8085698999 C,0,-2.5115496499,3.1848067097,0.7537347909 H,0,-2.1376069119,2.8892872221,1.7290459896 H,0,-2.608121978,4.2561477693,0.6378303343 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0833 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.115 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.2761 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,7) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(6,8) 2.2753 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3797 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.1993 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9062 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 89.6187 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.6496 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.071 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.8843 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 79.352 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.6528 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.8968 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 109.8924 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 114.2064 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 90.0467 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 89.6332 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 79.3878 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 87.3982 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 102.0607 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 99.9329 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 113.3677 calculate D2E/DX2 analytically ! ! A19 A(8,7,10) 121.7659 calculate D2E/DX2 analytically ! ! A20 A(9,7,10) 120.9542 calculate D2E/DX2 analytically ! ! A21 A(6,8,7) 81.3814 calculate D2E/DX2 analytically ! ! A22 A(7,10,11) 120.1374 calculate D2E/DX2 analytically ! ! A23 A(7,10,12) 120.7189 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 118.3415 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 118.3416 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 120.7148 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 120.1408 calculate D2E/DX2 analytically ! ! A28 A(1,14,12) 99.9109 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 87.387 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 102.0821 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.7673 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 120.9612 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3641 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 81.3428 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) 112.7704 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) -90.242 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) 22.8639 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.4588 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0588 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 102.0991 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0546 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 155.5722 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,7) -102.3875 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,5) 102.5202 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,6) -101.9621 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,7) 0.0782 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,12) -175.077 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) -53.2721 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) 60.0693 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,12) 70.7235 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,15) -167.4715 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,16) -54.1301 calculate D2E/DX2 analytically ! ! D19 D(4,1,14,12) -52.1342 calculate D2E/DX2 analytically ! ! D20 D(4,1,14,15) 69.6708 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,16) -176.9878 calculate D2E/DX2 analytically ! ! D22 D(1,2,15,14) -49.9717 calculate D2E/DX2 analytically ! ! D23 D(1,4,6,8) 90.2956 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) -112.7134 calculate D2E/DX2 analytically ! ! D25 D(7,4,6,8) -22.8271 calculate D2E/DX2 analytically ! ! D26 D(1,4,7,8) -69.8042 calculate D2E/DX2 analytically ! ! D27 D(1,4,7,9) 176.8492 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,10) 52.0025 calculate D2E/DX2 analytically ! ! D29 D(5,4,7,8) 167.3432 calculate D2E/DX2 analytically ! ! D30 D(5,4,7,9) 53.9966 calculate D2E/DX2 analytically ! ! D31 D(5,4,7,10) -70.8501 calculate D2E/DX2 analytically ! ! D32 D(6,4,7,8) 53.1365 calculate D2E/DX2 analytically ! ! D33 D(6,4,7,9) -60.2101 calculate D2E/DX2 analytically ! ! D34 D(6,4,7,10) 174.9432 calculate D2E/DX2 analytically ! ! D35 D(4,6,8,7) 49.8515 calculate D2E/DX2 analytically ! ! D36 D(4,7,8,6) -22.6488 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,6) 79.3692 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,6) -122.725 calculate D2E/DX2 analytically ! ! D39 D(4,7,10,11) 109.9429 calculate D2E/DX2 analytically ! ! D40 D(4,7,10,12) -59.6311 calculate D2E/DX2 analytically ! ! D41 D(8,7,10,11) -156.9484 calculate D2E/DX2 analytically ! ! D42 D(8,7,10,12) 33.4776 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,11) -0.6905 calculate D2E/DX2 analytically ! ! D44 D(9,7,10,12) -170.2646 calculate D2E/DX2 analytically ! ! D45 D(7,10,12,13) 169.7757 calculate D2E/DX2 analytically ! ! D46 D(7,10,12,14) 0.0224 calculate D2E/DX2 analytically ! ! D47 D(11,10,12,13) 0.0183 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,14) -169.735 calculate D2E/DX2 analytically ! ! D49 D(10,12,14,1) 59.6207 calculate D2E/DX2 analytically ! ! D50 D(10,12,14,15) -33.461 calculate D2E/DX2 analytically ! ! D51 D(10,12,14,16) 170.2679 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,1) -109.9488 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,15) 156.9694 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,16) 0.6984 calculate D2E/DX2 analytically ! ! D55 D(1,14,15,2) 22.6853 calculate D2E/DX2 analytically ! ! D56 D(12,14,15,2) 122.7288 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,2) -79.3509 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 -0.564098 2.832572 0.007659 2 1 0 -0.161246 3.486478 0.770915 3 1 0 -0.825304 3.335701 -0.915498 4 6 0 -0.294305 1.477477 0.019384 5 1 0 -0.338974 0.897494 -0.894528 6 1 0 0.324982 1.040520 0.792694 7 6 0 -1.961484 0.418389 0.775026 8 1 0 -1.732484 0.848436 1.745102 9 1 0 -1.640384 -0.609925 0.674882 10 6 0 -2.955834 0.933121 -0.031294 11 1 0 -3.423470 0.306882 -0.790586 12 6 0 -3.231173 2.317052 -0.041777 13 1 0 -3.900925 2.705445 -0.808570 14 6 0 -2.511550 3.184807 0.753735 15 1 0 -2.137607 2.889287 1.729046 16 1 0 -2.608122 4.256148 0.637830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082794 0.000000 3 H 1.083322 1.818707 0.000000 4 C 1.381741 2.149090 2.146850 0.000000 5 H 2.146892 3.083524 2.486324 1.083333 0.000000 6 H 2.148998 2.493912 3.083656 1.082800 1.818794 7 C 2.893064 3.557252 3.558017 2.114744 2.376865 8 H 2.884551 3.221350 3.753433 2.332842 2.985284 9 H 3.668019 4.356327 4.331470 2.568823 2.535553 10 C 3.054478 3.869482 3.330671 2.717098 2.755793 11 H 3.897732 4.815622 3.992470 3.437734 3.142251 12 C 2.716891 3.384151 2.754858 3.055130 3.332738 13 H 3.437558 4.134003 3.141353 3.898861 3.995443 14 C 2.115010 2.369647 2.377506 2.893168 3.559305 15 H 2.332879 2.276105 2.985807 2.883386 3.753060 16 H 2.569381 2.568522 2.537419 3.668411 4.333325 6 7 8 9 10 6 H 0.000000 7 C 2.369659 0.000000 8 H 2.275334 1.085554 0.000000 9 H 2.569147 1.081925 1.811261 0.000000 10 C 3.384411 1.379794 2.158550 2.147110 0.000000 11 H 4.134718 2.144989 3.095550 2.483451 1.089671 12 C 3.869381 2.425737 2.756055 3.407551 1.411095 13 H 4.816047 3.391140 3.830386 4.278125 2.153715 14 C 3.556036 2.820655 2.654879 3.894244 2.425644 15 H 3.218546 2.654527 2.080735 3.688221 2.755881 16 H 4.355151 3.894272 3.688535 4.961507 3.407512 11 12 13 14 15 11 H 0.000000 12 C 2.153712 0.000000 13 H 2.445688 1.089673 0.000000 14 C 3.391014 1.379744 2.144982 0.000000 15 H 3.830249 2.158507 3.095574 1.085540 0.000000 16 H 4.278068 2.147126 2.483564 1.081911 1.811200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455347 -0.692970 -0.254539 2 1 0 -1.982501 -1.250648 0.509364 3 1 0 -1.290044 -1.244229 -1.172349 4 6 0 -1.457759 0.688768 -0.253460 5 1 0 -1.295262 1.242089 -1.170542 6 1 0 -1.986124 1.243260 0.511932 7 6 0 0.377595 1.410929 0.509498 8 1 0 0.062894 1.040813 1.480273 9 1 0 0.262364 2.481145 0.400310 10 6 0 1.259090 0.707287 -0.285290 11 1 0 1.844417 1.225312 -1.044516 12 6 0 1.261353 -0.703806 -0.284901 13 1 0 1.848582 -1.220372 -1.043656 14 6 0 0.381801 -1.409723 0.509935 15 1 0 0.065338 -1.039921 1.480242 16 1 0 0.269939 -2.480356 0.401479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989796 3.8659425 2.4554723 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 144.0450571985 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\sb6014\AA 3rd year labs\Transition states\Tutorial\Exercise 1\EX1_TSOPTPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860235450 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-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=3.59D-07 Max=1.98D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.65D-08 Max=3.82D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.83D-09 Max=6.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05764 -0.95267 -0.92622 -0.80597 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58825 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09825 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280299 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862546 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856152 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280361 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862564 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.153947 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153849 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862501 0.000000 0.000000 0.000000 14 C 0.000000 4.268481 0.000000 0.000000 15 H 0.000000 0.000000 0.850786 0.000000 16 H 0.000000 0.000000 0.000000 0.865338 Mulliken charges: 1 1 C -0.280299 2 H 0.137454 3 H 0.143848 4 C -0.280361 5 H 0.143871 6 H 0.137436 7 C -0.268411 8 H 0.149203 9 H 0.134656 10 C -0.153947 11 H 0.137504 12 C -0.153849 13 H 0.137499 14 C -0.268481 15 H 0.149214 16 H 0.134662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001003 4 C 0.000947 7 C 0.015448 10 C -0.016442 12 C -0.016350 14 C 0.015395 APT charges: 1 1 C -0.303645 2 H 0.150734 3 H 0.135649 4 C -0.303844 5 H 0.135748 6 H 0.150685 7 C -0.219697 8 H 0.122236 9 H 0.154941 10 C -0.194482 11 H 0.154272 12 C -0.194245 13 H 0.154275 14 C -0.219882 15 H 0.122232 16 H 0.154950 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017262 4 C -0.017411 7 C 0.057480 10 C -0.040210 12 C -0.039971 14 C 0.057299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5313 Y= -0.0007 Z= 0.1477 Tot= 0.5514 N-N= 1.440450571985D+02 E-N=-2.461401997023D+02 KE=-2.102700844675D+01 Exact polarizability: 62.756 -0.010 67.161 -6.721 -0.012 33.557 Approx polarizability: 52.470 -0.016 60.154 -7.650 -0.010 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.3612 -2.9827 -0.9734 -0.1407 -0.0057 2.8885 Low frequencies --- 4.7985 145.0701 200.4860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5145012 4.9027037 3.6318058 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.3612 145.0700 200.4860 Red. masses -- 6.8318 2.0457 4.7242 Frc consts -- 3.6202 0.0254 0.1119 IR Inten -- 15.7299 0.5779 2.1967 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 2 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 3 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 4 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 5 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 6 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 7 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 8 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 9 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 10 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 11 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 13 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 14 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.3205 355.0336 406.8089 Red. masses -- 2.6566 2.7486 2.0295 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4117 0.6351 1.2550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 2 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 3 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 5 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 6 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.29 -0.02 0.13 9 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 10 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 11 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 12 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 13 1 0.33 0.04 0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 14 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 15 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 16 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.4225 592.3960 661.9069 Red. masses -- 3.6307 2.3565 1.0869 Frc consts -- 0.4674 0.4872 0.2806 IR Inten -- 3.5593 3.2293 5.9865 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 3 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 4 6 -0.27 0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 6 1 -0.30 0.06 -0.14 0.00 0.00 0.01 -0.41 0.07 -0.29 7 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 9 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 11 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 6 0.08 -0.04 0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 13 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 14 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 15 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.8408 796.6988 863.1175 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3478 0.4575 0.4527 IR Inten -- 23.7649 0.0022 9.0627 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 0.01 0.01 0.01 0.00 -0.03 2 1 0.04 0.01 0.04 0.06 0.02 0.04 -0.22 0.42 0.16 3 1 -0.01 -0.02 0.02 0.03 -0.02 0.03 0.04 -0.42 0.26 4 6 0.03 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 5 1 -0.01 0.02 0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 6 1 0.04 -0.01 0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 7 6 -0.01 0.04 -0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.29 -0.16 -0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 9 1 0.32 0.10 0.31 -0.40 -0.11 -0.33 0.00 0.00 -0.01 10 6 -0.05 0.01 -0.03 0.07 0.02 0.03 0.01 0.00 0.00 11 1 0.28 0.03 0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 12 6 -0.05 -0.01 -0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 13 1 0.28 -0.02 0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 14 6 0.00 -0.04 -0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 15 1 -0.29 0.16 -0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 16 1 0.32 -0.10 0.31 0.40 -0.11 0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9436 924.1915 927.0191 Red. masses -- 1.2694 1.1337 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.9017 26.7781 0.8779 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 2 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 3 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 4 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 5 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 6 1 0.21 0.03 0.10 -0.07 0.02 -0.04 0.45 0.02 0.25 7 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 9 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 10 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 11 1 -0.20 -0.06 -0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 13 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 14 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.32 0.02 0.06 0.45 -0.03 0.02 0.00 0.00 -0.02 16 17 18 A A A Frequencies -- 954.6944 973.5364 1035.5978 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4598 2.0709 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 2 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 3 1 -0.21 0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 4 6 -0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 0.10 6 1 -0.21 -0.02 -0.11 0.00 -0.02 0.01 0.28 0.05 0.16 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 10 6 0.04 0.02 0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 11 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 12 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 13 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 0.03 0.07 0.00 14 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 15 1 0.31 0.23 -0.01 0.20 0.00 0.07 0.39 -0.02 0.12 16 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 0.20 -0.07 0.27 19 20 21 A A A Frequencies -- 1047.8279 1092.2728 1092.6476 Red. masses -- 1.4829 1.2137 1.3311 Frc consts -- 0.9592 0.8532 0.9363 IR Inten -- 10.1528 111.0859 2.4234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 2 1 0.13 -0.02 0.08 0.32 -0.08 0.17 0.24 -0.09 0.12 3 1 0.20 -0.04 0.05 0.38 -0.08 0.11 0.32 0.00 0.06 4 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 5 1 -0.20 -0.04 -0.05 0.34 0.08 0.10 -0.37 -0.02 -0.08 6 1 -0.13 -0.02 -0.08 0.29 0.07 0.15 -0.28 -0.10 -0.14 7 6 0.01 -0.10 0.04 -0.05 -0.02 -0.05 0.06 0.03 0.04 8 1 -0.15 0.31 0.10 0.31 0.04 0.10 -0.34 -0.14 -0.16 9 1 0.39 -0.05 -0.28 0.23 0.04 0.14 -0.34 -0.03 -0.10 10 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.02 -0.01 11 1 0.04 0.21 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 12 6 -0.01 0.06 0.07 0.00 0.01 0.02 0.01 -0.02 0.00 13 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 14 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 15 1 0.15 0.31 -0.10 0.35 -0.06 0.12 0.30 -0.13 0.14 16 1 -0.39 -0.05 0.28 0.27 -0.04 0.16 0.30 -0.03 0.09 22 23 24 A A A Frequencies -- 1132.4116 1176.4459 1247.8568 Red. masses -- 1.4928 1.2992 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3246 3.2332 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 3 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 6 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 7 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 8 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 9 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 10 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 13 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 14 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 15 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0843 1306.1461 1324.1678 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1895 0.3240 23.8780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 -0.07 0.00 2 1 0.03 0.00 0.02 -0.08 0.43 0.23 -0.07 0.39 0.29 3 1 0.02 0.01 0.00 0.11 0.44 -0.22 0.15 0.41 -0.26 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.01 -0.07 0.00 5 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 -0.15 0.41 0.26 6 1 0.03 0.00 0.02 -0.08 -0.43 0.23 0.07 0.39 -0.28 7 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 0.42 0.12 0.04 0.02 0.01 0.01 0.02 0.01 9 1 -0.16 0.01 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 11 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 12 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 14 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 -0.01 0.02 -0.01 16 1 -0.16 -0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2293 1388.7050 1444.0460 Red. masses -- 1.1035 2.1696 3.9021 Frc consts -- 1.1470 2.4652 4.7942 IR Inten -- 9.6753 15.5365 1.3785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 2 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 3 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 4 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.26 0.03 5 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 6 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 8 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 9 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 10 6 -0.02 0.03 0.03 0.07 0.12 -0.07 -0.05 0.21 0.04 11 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 12 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 13 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.01 14 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 15 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 16 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.9380 1609.7061 2704.6739 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6019 10.7606 4.6858 IR Inten -- 1.6028 0.1675 0.7380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.39 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.05 2 1 0.11 0.00 -0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 3 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 4 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 5 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 6 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 7 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 9 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 10 6 0.15 -0.35 -0.13 -0.25 0.20 0.23 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 6 0.14 0.34 -0.12 0.25 0.21 -0.24 0.00 0.00 0.00 13 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 14 6 -0.12 -0.14 0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 15 1 -0.11 0.13 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.13 16 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 34 35 36 A A A Frequencies -- 2708.7305 2711.7585 2735.7981 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7092 4.7169 4.8808 IR Inten -- 26.4288 10.0252 86.9570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 2 1 -0.03 -0.04 0.04 0.06 0.07 -0.08 -0.24 -0.29 0.34 3 1 0.00 0.02 0.02 0.02 -0.07 -0.10 -0.06 0.27 0.39 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 5 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 6 1 -0.03 0.03 0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 7 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 0.16 -0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 9 1 -0.05 0.36 -0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 10 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 -0.08 0.11 0.11 0.10 -0.14 0.02 0.02 -0.02 12 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.09 0.08 0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 0.18 -0.16 -0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 16 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.01 0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0748 2758.4442 2762.6059 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7289 IR Inten -- 65.8668 90.8964 28.1906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 2 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 3 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 4 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 5 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 6 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 9 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 11 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 12 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 13 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 14 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 16 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7509 2771.6843 2774.1438 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.8816 24.8402 140.9478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 2 1 -0.07 -0.08 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 3 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 4 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 5 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 6 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 7 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 8 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 9 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 10 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 12 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 14 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 15 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 16 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 410.26360 466.83084 734.98739 X 0.99964 -0.00067 -0.02685 Y 0.00067 1.00000 -0.00004 Z 0.02685 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11784 Rotational constants (GHZ): 4.39898 3.86594 2.45547 1 imaginary frequencies ignored. Zero-point vibrational energy 339292.2 (Joules/Mol) 81.09279 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.45 391.81 510.81 585.31 (Kelvin) 672.52 852.32 952.34 1025.62 1146.27 1241.83 1291.94 1329.70 1333.77 1373.59 1400.70 1489.99 1507.59 1571.53 1572.07 1629.29 1692.64 1795.39 1867.65 1879.25 1905.18 1911.02 1998.03 2077.66 2310.58 2316.01 3891.42 3897.25 3901.61 3936.20 3959.62 3968.78 3974.77 3976.42 3987.83 3991.37 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.778 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.816 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.129 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 0.129270D-45 -45.888501 -105.662179 Total V=0 0.357156D+14 13.552858 31.206609 Vib (Bot) 0.329309D-58 -58.482396 -134.660694 Vib (Bot) 1 0.139969D+01 0.146032 0.336250 Vib (Bot) 2 0.994375D+00 -0.002450 -0.005641 Vib (Bot) 3 0.708842D+00 -0.149451 -0.344123 Vib (Bot) 4 0.517962D+00 -0.285702 -0.657853 Vib (Bot) 5 0.435938D+00 -0.360575 -0.830254 Vib (Bot) 6 0.361643D+00 -0.441720 -1.017098 Vib (Bot) 7 0.254030D+00 -0.595115 -1.370303 Vib (V=0) 0.909836D+01 0.958963 2.208094 Vib (V=0) 1 0.198631D+01 0.298048 0.686281 Vib (V=0) 2 0.161301D+01 0.207636 0.478099 Vib (V=0) 3 0.136744D+01 0.135909 0.312942 Vib (V=0) 4 0.121992D+01 0.086331 0.198785 Vib (V=0) 5 0.116336D+01 0.065713 0.151310 Vib (V=0) 6 0.111708D+01 0.048084 0.110717 Vib (V=0) 7 0.106083D+01 0.025646 0.059052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134307D+06 5.128098 11.807881 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035982 -0.000009693 -0.000016758 2 1 -0.000028070 -0.000007288 0.000014798 3 1 0.000002687 0.000003563 -0.000005334 4 6 0.000009469 0.000031372 -0.000013958 5 1 -0.000004014 0.000001134 0.000001082 6 1 -0.000004119 -0.000005443 -0.000001735 7 6 -0.000055577 0.000007993 -0.000014172 8 1 0.000006184 0.000006910 -0.000007410 9 1 0.000003769 0.000002231 0.000002688 10 6 0.000029271 -0.000055752 0.000037684 11 1 0.000003480 0.000002390 -0.000004741 12 6 0.000000657 0.000033152 0.000008013 13 1 0.000005713 0.000000622 -0.000005544 14 6 -0.000023024 -0.000010879 0.000009792 15 1 0.000007417 -0.000001327 0.000004771 16 1 0.000010174 0.000001017 -0.000009178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055752 RMS 0.000017854 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048802 RMS 0.000007136 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 --- -0.08733 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01962 0.02048 Eigenvalues --- 0.02311 0.02463 0.02488 0.02802 0.02904 Eigenvalues --- 0.03424 0.03793 0.04041 0.04062 0.04171 Eigenvalues --- 0.04477 0.05026 0.05608 0.05698 0.08644 Eigenvalues --- 0.10730 0.10909 0.12440 0.22402 0.22427 Eigenvalues --- 0.24373 0.24679 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39011 0.54574 Eigenvalues --- 0.54978 0.63949 Eigenvectors required to have negative eigenvalues: R4 R8 R14 R3 D4 1 0.54048 0.54046 0.15184 -0.15123 -0.14994 D8 D42 D50 R12 R16 1 0.14969 -0.13704 0.13696 -0.13120 -0.13116 Angle between quadratic step and forces= 77.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061547 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R2 2.04718 0.00001 0.00000 0.00002 0.00002 2.04720 R3 2.61111 -0.00002 0.00000 0.00003 0.00003 2.61114 R4 3.99679 0.00001 0.00000 -0.00053 -0.00053 3.99626 R5 4.30122 0.00000 0.00000 -0.00135 -0.00135 4.29987 R6 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 3.99629 0.00002 0.00000 -0.00003 -0.00003 3.99626 R9 4.29976 0.00000 0.00000 0.00011 0.00011 4.29987 R10 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R11 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R12 2.60743 -0.00005 0.00000 -0.00005 -0.00005 2.60738 R13 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R14 2.66658 0.00003 0.00000 0.00002 0.00002 2.66661 R15 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R16 2.60734 -0.00001 0.00000 0.00004 0.00004 2.60738 R17 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 R18 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 A1 1.99315 0.00000 0.00000 0.00009 0.00009 1.99325 A2 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A3 1.56414 -0.00001 0.00000 -0.00014 -0.00014 1.56401 A4 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A5 1.57204 0.00000 0.00000 0.00005 0.00005 1.57209 A6 1.91784 0.00000 0.00000 0.00006 0.00006 1.91790 A7 1.38495 0.00001 0.00000 0.00055 0.00055 1.38550 A8 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A9 2.11005 0.00000 0.00000 0.00008 0.00008 2.11013 A10 1.91798 0.00000 0.00000 -0.00008 -0.00009 1.91790 A11 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 A12 1.57161 0.00000 0.00000 0.00047 0.00047 1.57209 A13 1.56440 0.00000 0.00000 -0.00039 -0.00039 1.56401 A14 1.38558 0.00000 0.00000 -0.00007 -0.00007 1.38550 A15 1.52539 -0.00001 0.00000 -0.00001 -0.00001 1.52537 A16 1.78130 0.00000 0.00000 0.00005 0.00005 1.78134 A17 1.74416 0.00000 0.00000 -0.00015 -0.00015 1.74401 A18 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A19 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A20 2.11105 0.00000 0.00000 0.00008 0.00008 2.11113 A21 1.42037 0.00001 0.00000 -0.00043 -0.00043 1.41994 A22 2.09679 0.00000 0.00000 0.00006 0.00006 2.09686 A23 2.10694 0.00000 0.00000 -0.00010 -0.00010 2.10684 A24 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A27 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A28 1.74377 0.00000 0.00000 0.00023 0.00023 1.74401 A29 1.52519 0.00000 0.00000 0.00018 0.00018 1.52537 A30 1.78167 -0.00001 0.00000 -0.00032 -0.00032 1.78134 A31 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A32 2.11117 0.00000 0.00000 -0.00004 -0.00004 2.11113 A33 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A34 1.41970 0.00000 0.00000 0.00024 0.00024 1.41994 D1 1.96822 0.00000 0.00000 -0.00030 -0.00030 1.96792 D2 -1.57502 0.00001 0.00000 -0.00025 -0.00025 -1.57527 D3 0.39905 0.00000 0.00000 -0.00029 -0.00029 0.39876 D4 -2.71327 -0.00001 0.00000 -0.00102 -0.00102 -2.71429 D5 0.00103 -0.00001 0.00000 -0.00103 -0.00103 0.00000 D6 1.78197 -0.00001 0.00000 -0.00154 -0.00154 1.78043 D7 0.00095 0.00000 0.00000 -0.00095 -0.00095 0.00000 D8 2.71525 0.00000 0.00000 -0.00096 -0.00096 2.71429 D9 -1.78700 0.00000 0.00000 -0.00147 -0.00147 -1.78847 D10 1.78932 0.00000 0.00000 -0.00085 -0.00085 1.78847 D11 -1.77957 0.00001 0.00000 -0.00085 -0.00085 -1.78043 D12 0.00136 0.00000 0.00000 -0.00136 -0.00136 0.00000 D13 -3.05567 0.00000 0.00000 0.00122 0.00122 -3.05445 D14 -0.92977 0.00000 0.00000 0.00123 0.00123 -0.92854 D15 1.04841 0.00000 0.00000 0.00130 0.00130 1.04971 D16 1.23436 0.00000 0.00000 0.00113 0.00113 1.23549 D17 -2.92293 0.00000 0.00000 0.00114 0.00114 -2.92179 D18 -0.94475 0.00000 0.00000 0.00121 0.00121 -0.94354 D19 -0.90991 0.00000 0.00000 0.00109 0.00109 -0.90882 D20 1.21598 0.00000 0.00000 0.00110 0.00110 1.21708 D21 -3.08902 0.00000 0.00000 0.00117 0.00117 -3.08785 D22 -0.87217 0.00000 0.00000 0.00104 0.00104 -0.87113 D23 1.57596 0.00000 0.00000 -0.00069 -0.00069 1.57527 D24 -1.96722 0.00000 0.00000 -0.00070 -0.00070 -1.96792 D25 -0.39841 0.00000 0.00000 -0.00035 -0.00035 -0.39876 D26 -1.21831 0.00000 0.00000 0.00123 0.00123 -1.21709 D27 3.08660 0.00001 0.00000 0.00125 0.00125 3.08785 D28 0.90761 0.00001 0.00000 0.00121 0.00121 0.90882 D29 2.92069 0.00000 0.00000 0.00110 0.00110 2.92178 D30 0.94242 0.00000 0.00000 0.00112 0.00112 0.94354 D31 -1.23657 0.00000 0.00000 0.00108 0.00108 -1.23549 D32 0.92741 0.00000 0.00000 0.00113 0.00113 0.92854 D33 -1.05086 0.00000 0.00000 0.00115 0.00115 -1.04971 D34 3.05334 0.00000 0.00000 0.00111 0.00111 3.05444 D35 0.87007 0.00001 0.00000 0.00106 0.00106 0.87113 D36 -0.39530 0.00000 0.00000 -0.00037 -0.00037 -0.39566 D37 1.38525 0.00000 0.00000 -0.00032 -0.00032 1.38493 D38 -2.14196 0.00000 0.00000 -0.00018 -0.00018 -2.14214 D39 1.91887 0.00000 0.00000 -0.00015 -0.00015 1.91871 D40 -1.04076 0.00000 0.00000 0.00007 0.00007 -1.04069 D41 -2.73927 -0.00001 0.00000 -0.00026 -0.00026 -2.73953 D42 0.58429 0.00000 0.00000 -0.00004 -0.00004 0.58425 D43 -0.01205 0.00000 0.00000 -0.00014 -0.00014 -0.01219 D44 -2.97168 0.00000 0.00000 0.00008 0.00008 -2.97159 D45 2.96315 -0.00001 0.00000 -0.00053 -0.00053 2.96261 D46 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D47 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D48 -2.96243 0.00000 0.00000 -0.00018 -0.00018 -2.96261 D49 1.04058 0.00001 0.00000 0.00011 0.00011 1.04069 D50 -0.58401 0.00000 0.00000 -0.00024 -0.00024 -0.58425 D51 2.97174 0.00000 0.00000 -0.00014 -0.00014 2.97159 D52 -1.91897 0.00001 0.00000 0.00026 0.00026 -1.91871 D53 2.73963 0.00000 0.00000 -0.00010 -0.00010 2.73953 D54 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D55 0.39593 0.00000 0.00000 -0.00027 -0.00027 0.39566 D56 2.14202 0.00000 0.00000 0.00012 0.00012 2.14214 D57 -1.38494 0.00001 0.00000 0.00000 0.00000 -1.38493 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:06:48 2017.