Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7832. 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 06-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA re action TS opti PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6192 -0.04644 0. H -0.39882 -0.61932 0.89223 H -1.0734 -0.62209 -0.79616 C -0.63173 1.31097 0.00426 H -1.09983 1.88396 -0.78601 H -0.42145 1.88143 0.90061 C 2.11524 1.38111 0.04039 H 2.68171 1.88378 0.82448 C 1.27456 2.07671 -0.76784 H 0.89004 1.67887 -1.70124 H 1.15003 3.14759 -0.67607 C 2.13172 -0.05748 0.04274 H 2.70822 -0.54418 0.82971 C 1.30971 -0.77569 -0.76462 H 0.91799 -0.39268 -1.70115 H 1.20919 -1.84863 -0.66761 Add virtual bond connecting atoms C9 and C4 Dist= 4.15D+00. Add virtual bond connecting atoms H10 and C4 Dist= 4.37D+00. Add virtual bond connecting atoms H10 and H5 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and C1 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.083 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0824 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3575 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1993 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3188 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0826 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0831 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.1946 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.3151 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.1998 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3579 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4387 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.082 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3577 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.085 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.082 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2088 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.8877 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 86.133 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 112.9878 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 122.0221 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 86.3288 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 70.0707 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.9227 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 99.0758 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 122.07 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 121.8351 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 109.8629 calculate D2E/DX2 analytically ! ! A13 A(1,4,10) 98.657 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.1618 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 86.221 calculate D2E/DX2 analytically ! ! A16 A(6,4,9) 86.488 calculate D2E/DX2 analytically ! ! A17 A(6,4,10) 113.4749 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 120.9053 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 116.9977 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 121.3523 calculate D2E/DX2 analytically ! ! A21 A(4,9,7) 98.6056 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 102.446 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 122.9285 calculate D2E/DX2 analytically ! ! A24 A(7,9,11) 121.8558 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 113.2691 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 85.8984 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 116.9776 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 121.4026 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.8803 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 98.5608 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 102.4833 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 123.0333 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 121.8362 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.1972 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -163.2298 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0208 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 98.5106 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,10) 124.6884 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.2488 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 163.4994 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -98.0108 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,10) -71.833 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) 98.6639 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) -98.0855 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,9) 0.4043 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,10) 26.5821 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 72.3566 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -124.3928 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,9) -25.903 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,10) 0.2748 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -70.8748 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 54.5532 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) 174.5315 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -60.0406 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) 51.718 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) 177.146 calculate D2E/DX2 analytically ! ! D23 D(1,4,9,7) -52.4353 calculate D2E/DX2 analytically ! ! D24 D(1,4,9,11) -177.8886 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,7) -175.2489 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,11) 59.2977 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,7) 70.2297 calculate D2E/DX2 analytically ! ! D28 D(6,4,9,11) -55.2236 calculate D2E/DX2 analytically ! ! D29 D(9,5,10,4) 52.8342 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) -109.4398 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 164.1363 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,11) 1.088 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,4) 60.3766 calculate D2E/DX2 analytically ! ! D34 D(12,7,9,10) -26.0473 calculate D2E/DX2 analytically ! ! D35 D(12,7,9,11) 170.9044 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 0.1057 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) 170.3341 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,13) -170.0917 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,14) 0.1366 calculate D2E/DX2 analytically ! ! D40 D(7,9,10,5) 118.4648 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,5) -77.1743 calculate D2E/DX2 analytically ! ! D42 D(7,12,14,1) -60.2674 calculate D2E/DX2 analytically ! ! D43 D(7,12,14,15) 26.1053 calculate D2E/DX2 analytically ! ! D44 D(7,12,14,16) -170.8016 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) 109.582 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -164.0453 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -0.9522 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 -0.619195 -0.046440 0.000000 2 1 0 -0.398824 -0.619321 0.892228 3 1 0 -1.073402 -0.622088 -0.796156 4 6 0 -0.631731 1.310972 0.004264 5 1 0 -1.099833 1.883956 -0.786010 6 1 0 -0.421450 1.881426 0.900606 7 6 0 2.115243 1.381112 0.040387 8 1 0 2.681708 1.883780 0.824480 9 6 0 1.274560 2.076710 -0.767837 10 1 0 0.890039 1.678871 -1.701244 11 1 0 1.150029 3.147588 -0.676073 12 6 0 2.131720 -0.057476 0.042740 13 1 0 2.708216 -0.544182 0.829709 14 6 0 1.309707 -0.775689 -0.764620 15 1 0 0.917995 -0.392684 -1.701146 16 1 0 1.209190 -1.848635 -0.667610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082971 0.000000 3 H 1.082377 1.818159 0.000000 4 C 1.357477 2.137465 2.138333 0.000000 5 H 2.138984 3.094235 2.506204 1.082572 0.000000 6 H 2.137022 2.500863 3.093804 1.083081 1.817934 7 C 3.084913 3.323838 3.857470 2.748107 3.357454 8 H 3.911710 3.969859 4.796529 3.461176 4.110198 9 C 2.946803 3.581147 3.577323 2.194639 2.382273 10 H 2.854596 3.697154 3.157324 2.315144 2.199842 11 H 3.713360 4.364415 4.378187 2.647770 2.582776 12 C 2.751269 2.727811 3.360854 3.083957 3.859912 13 H 3.465231 3.108577 4.117055 3.908734 4.796628 14 C 2.199343 2.385094 2.388262 2.952036 3.588879 15 H 2.318779 2.917356 2.199385 2.865749 3.176821 16 H 2.652659 2.555390 2.594449 3.718000 4.390654 6 7 8 9 10 6 H 0.000000 7 C 2.724904 0.000000 8 H 3.104093 1.090119 0.000000 9 C 2.387109 1.357877 2.133720 0.000000 10 H 2.920729 2.150131 3.103441 1.085072 0.000000 11 H 2.560982 2.136677 2.488958 1.081993 1.809890 12 C 3.318727 1.438684 2.163811 2.438546 2.756475 13 H 3.960229 2.163655 2.428112 3.387713 3.827983 14 C 3.581919 2.438999 3.388274 2.852617 2.660498 15 H 3.706049 2.759111 3.830373 2.663853 2.071744 16 H 4.362527 3.428332 4.280837 3.927168 3.689655 11 12 13 14 15 11 H 0.000000 12 C 3.428242 0.000000 13 H 4.280712 1.090207 0.000000 14 C 3.927523 1.357706 2.133379 0.000000 15 H 3.692985 2.150961 3.103719 1.084994 0.000000 16 H 4.996580 2.136331 2.488100 1.082002 1.809084 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 1.489749 -0.693916 -0.251122 2 1 0 1.269377 -1.266797 -1.143350 3 1 0 1.943955 -1.269565 0.545034 4 6 0 1.502286 0.663496 -0.255386 5 1 0 1.970388 1.236479 0.534888 6 1 0 1.292005 1.233950 -1.151728 7 6 0 -1.244688 0.733638 -0.291509 8 1 0 -1.811153 1.236307 -1.075602 9 6 0 -0.404005 1.429235 0.516715 10 1 0 -0.019484 1.031396 1.450122 11 1 0 -0.279473 2.500113 0.424951 12 6 0 -1.261166 -0.704950 -0.293862 13 1 0 -1.837663 -1.191655 -1.080831 14 6 0 -0.439154 -1.423163 0.513498 15 1 0 -0.047442 -1.040159 1.450024 16 1 0 -0.338638 -2.496110 0.416488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3420383 3.7803270 2.4070879 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 143.6777672780 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) = 0.108912331912 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.57D-03 Max=3.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.51D-04 Max=4.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.88D-05 Max=6.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=1.27D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.45D-06 Max=2.22D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.93D-07 Max=3.91D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.85D-08 Max=9.14D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.61D-08 Max=1.40D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.30D-09 Max=1.03D-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 -- -1.05884 -0.95748 -0.93312 -0.80524 -0.75243 Alpha occ. eigenvalues -- -0.66010 -0.62062 -0.58881 -0.53632 -0.51489 Alpha occ. eigenvalues -- -0.50720 -0.46092 -0.45581 -0.43926 -0.42893 Alpha occ. eigenvalues -- -0.33456 -0.33296 Alpha virt. eigenvalues -- 0.01650 0.03757 0.09296 0.17725 0.19508 Alpha virt. eigenvalues -- 0.20997 0.21509 0.21687 0.21982 0.22197 Alpha virt. eigenvalues -- 0.22883 0.23618 0.23706 0.23884 0.24628 Alpha virt. eigenvalues -- 0.24630 0.24901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287698 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.854489 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861653 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286996 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861530 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854640 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.142995 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862911 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.280960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847393 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862161 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142262 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862968 0.000000 0.000000 0.000000 14 C 0.000000 4.281736 0.000000 0.000000 15 H 0.000000 0.000000 0.847455 0.000000 16 H 0.000000 0.000000 0.000000 0.862154 Mulliken charges: 1 1 C -0.287698 2 H 0.145511 3 H 0.138347 4 C -0.286996 5 H 0.138470 6 H 0.145360 7 C -0.142995 8 H 0.137089 9 C -0.280960 10 H 0.152607 11 H 0.137839 12 C -0.142262 13 H 0.137032 14 C -0.281736 15 H 0.152545 16 H 0.137846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003839 4 C -0.003166 7 C -0.005906 9 C 0.009487 12 C -0.005230 14 C 0.008654 APT charges: 1 1 C -0.287698 2 H 0.145511 3 H 0.138347 4 C -0.286996 5 H 0.138470 6 H 0.145360 7 C -0.142995 8 H 0.137089 9 C -0.280960 10 H 0.152607 11 H 0.137839 12 C -0.142262 13 H 0.137032 14 C -0.281736 15 H 0.152545 16 H 0.137846 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003839 4 C -0.003166 7 C -0.005906 9 C 0.009487 12 C -0.005230 14 C 0.008654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3304 Y= -0.0010 Z= 0.1352 Tot= 0.3570 N-N= 1.436777672780D+02 E-N=-2.453373416913D+02 KE=-2.102539442332D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.462 0.128 57.098 12.335 -0.176 25.912 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 -0.017252774 0.006544814 0.006814742 2 1 -0.000000976 0.000031980 -0.000008391 3 1 -0.000011438 -0.000102128 -0.000001285 4 6 -0.017320115 -0.006905356 0.007017805 5 1 -0.000002091 -0.000000653 -0.000001091 6 1 0.000008113 -0.000004741 -0.000008108 7 6 -0.000007032 -0.000028933 0.000014230 8 1 0.000003179 0.000007938 -0.000006266 9 6 0.017307655 0.006979562 -0.007043223 10 1 0.000014751 0.000002370 -0.000006001 11 1 0.000000728 -0.000001855 0.000009042 12 6 0.000026472 0.000034171 0.000025757 13 1 -0.000012515 0.000002240 0.000003878 14 6 0.017302223 -0.006703180 -0.006976415 15 1 -0.000051303 0.000155174 0.000149904 16 1 -0.000004877 -0.000011403 0.000015423 ------------------------------------------------------------------- Cartesian Forces: Max 0.017320115 RMS 0.005727793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016119536 RMS 0.002463577 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 --- -0.01981 0.00172 0.00624 0.00864 0.01011 Eigenvalues --- 0.01184 0.01347 0.01514 0.01622 0.01884 Eigenvalues --- 0.02107 0.02354 0.02536 0.02664 0.03098 Eigenvalues --- 0.03408 0.04083 0.04333 0.04611 0.05444 Eigenvalues --- 0.05865 0.06010 0.06645 0.08130 0.09261 Eigenvalues --- 0.10761 0.10970 0.12163 0.21782 0.22633 Eigenvalues --- 0.25007 0.26082 0.26444 0.27080 0.27227 Eigenvalues --- 0.27330 0.27689 0.27910 0.40364 0.60124 Eigenvalues --- 0.61549 0.69180 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D34 D46 1 -0.52904 -0.49318 0.24423 -0.21204 0.19476 D1 D6 D31 A26 R9 1 0.17878 -0.17214 -0.16661 -0.16022 -0.13860 RFO step: Lambda0=1.266573017D-02 Lambda=-3.50063207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.02552980 RMS(Int)= 0.00143905 Iteration 2 RMS(Cart)= 0.00112529 RMS(Int)= 0.00084314 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00084314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04652 -0.00002 0.00000 0.00095 0.00095 2.04746 R2 2.04540 0.00006 0.00000 0.00078 0.00078 2.04617 R3 2.56526 -0.00097 0.00000 0.02895 0.02875 2.59401 R4 4.15616 0.01612 0.00000 -0.15247 -0.15239 4.00376 R5 4.38186 0.00326 0.00000 -0.00470 -0.00493 4.37692 R6 2.04577 -0.00111 0.00000 0.00020 0.00028 2.04604 R7 2.04673 -0.00001 0.00000 0.00109 0.00109 2.04782 R8 4.14727 0.01448 0.00000 -0.15499 -0.15514 3.99213 R9 4.37499 0.00376 0.00000 -0.00747 -0.00766 4.36733 R10 4.15710 0.00184 0.00000 0.07843 0.07827 4.23537 R11 2.06003 0.00000 0.00000 -0.00105 -0.00105 2.05897 R12 2.56602 0.00068 0.00000 0.02506 0.02514 2.59115 R13 2.71872 0.00102 0.00000 -0.03375 -0.03355 2.68517 R14 2.05049 -0.00006 0.00000 -0.00005 0.00054 2.05103 R15 2.04467 0.00000 0.00000 0.00127 0.00127 2.04594 R16 2.06019 0.00000 0.00000 -0.00112 -0.00112 2.05907 R17 2.56569 0.00044 0.00000 0.02481 0.02493 2.59062 R18 2.05034 -0.00079 0.00000 -0.00007 0.00038 2.05072 R19 2.04469 0.00001 0.00000 0.00110 0.00110 2.04578 A1 1.99332 -0.00004 0.00000 0.00042 -0.00310 1.99022 A2 2.12734 -0.00064 0.00000 -0.01735 -0.01945 2.10789 A3 1.50330 0.00096 0.00000 0.06399 0.06503 1.56834 A4 1.97201 -0.00012 0.00000 0.06875 0.06857 2.04058 A5 2.12969 0.00075 0.00000 -0.01291 -0.01435 2.11534 A6 1.50672 0.00019 0.00000 0.04799 0.04850 1.55522 A7 1.22296 0.00037 0.00000 0.04572 0.04559 1.26855 A8 1.91851 -0.00133 0.00000 0.00032 -0.00001 1.91850 A9 1.72920 -0.00011 0.00000 -0.00475 -0.00366 1.72554 A10 2.13052 0.00085 0.00000 -0.01324 -0.01430 2.11622 A11 2.12642 -0.00065 0.00000 -0.01733 -0.01936 2.10706 A12 1.91747 -0.00060 0.00000 0.00244 0.00220 1.91967 A13 1.72189 0.00051 0.00000 0.00011 0.00092 1.72281 A14 1.99250 -0.00003 0.00000 0.00105 -0.00257 1.98993 A15 1.50484 -0.00071 0.00000 0.04743 0.04772 1.55256 A16 1.50950 0.00072 0.00000 0.05981 0.06079 1.57029 A17 1.98051 -0.00019 0.00000 0.06424 0.06411 2.04462 A18 2.11020 -0.00012 0.00000 -0.00807 -0.00790 2.10229 A19 2.04199 -0.00002 0.00000 0.01746 0.01761 2.05960 A20 2.11800 0.00023 0.00000 -0.01278 -0.01331 2.10469 A21 1.72099 0.00311 0.00000 0.03225 0.03260 1.75359 A22 1.78802 -0.00013 0.00000 -0.01081 -0.01105 1.77697 A23 2.14551 0.00090 0.00000 -0.01016 -0.01301 2.13250 A24 2.12678 -0.00023 0.00000 -0.01364 -0.01413 2.11266 A25 1.97692 -0.00029 0.00000 -0.00071 -0.00203 1.97489 A26 1.49921 0.00504 0.00000 -0.06286 -0.06232 1.43689 A27 2.04164 0.00013 0.00000 0.01766 0.01780 2.05944 A28 2.11887 -0.00008 0.00000 -0.01333 -0.01381 2.10507 A29 2.10976 0.00002 0.00000 -0.00773 -0.00760 2.10215 A30 1.72021 0.00317 0.00000 0.03092 0.03124 1.75145 A31 1.78867 -0.00035 0.00000 -0.01343 -0.01355 1.77512 A32 2.14734 0.00077 0.00000 -0.01086 -0.01288 2.13446 A33 2.12644 -0.00004 0.00000 -0.01214 -0.01255 2.11390 A34 1.97566 -0.00009 0.00000 -0.00049 -0.00234 1.97332 D1 -2.84890 -0.00078 0.00000 0.12519 0.12458 -2.72431 D2 0.00036 -0.00006 0.00000 0.00028 0.00028 0.00065 D3 1.71933 0.00014 0.00000 0.06954 0.06938 1.78872 D4 2.17622 -0.00027 0.00000 0.07502 0.07426 2.25048 D5 0.00434 -0.00047 0.00000 -0.00296 -0.00297 0.00137 D6 2.85360 0.00025 0.00000 -0.12787 -0.12727 2.72633 D7 -1.71061 0.00045 0.00000 -0.05860 -0.05817 -1.76878 D8 -1.25372 0.00004 0.00000 -0.05313 -0.05330 -1.30702 D9 1.72201 -0.00079 0.00000 0.05207 0.05165 1.77366 D10 -1.71191 -0.00007 0.00000 -0.07284 -0.07265 -1.78457 D11 0.00706 0.00013 0.00000 -0.00357 -0.00355 0.00350 D12 0.46395 -0.00028 0.00000 0.00190 0.00132 0.46527 D13 1.26286 -0.00012 0.00000 0.04855 0.04863 1.31149 D14 -2.17106 0.00060 0.00000 -0.07636 -0.07568 -2.24674 D15 -0.45209 0.00079 0.00000 -0.00710 -0.00657 -0.45867 D16 0.00480 0.00038 0.00000 -0.00162 -0.00170 0.00310 D17 -1.23700 -0.00098 0.00000 -0.00640 -0.00567 -1.24267 D18 0.95213 0.00006 0.00000 -0.01239 -0.01220 0.93993 D19 3.04615 -0.00082 0.00000 0.00466 0.00405 3.05020 D20 -1.04791 0.00022 0.00000 -0.00133 -0.00248 -1.05038 D21 0.90265 -0.00150 0.00000 -0.00022 -0.00014 0.90251 D22 3.09178 -0.00046 0.00000 -0.00621 -0.00667 3.08511 D23 -0.91517 0.00139 0.00000 0.00707 0.00683 -0.90834 D24 -3.10474 0.00050 0.00000 0.01330 0.01364 -3.09110 D25 -3.05867 0.00084 0.00000 0.00255 0.00256 -3.05611 D26 1.03494 -0.00005 0.00000 0.00878 0.00936 1.04431 D27 1.22574 0.00087 0.00000 0.01214 0.01132 1.23705 D28 -0.96383 -0.00001 0.00000 0.01837 0.01812 -0.94571 D29 0.92213 0.00131 0.00000 -0.04145 -0.04276 0.87937 D30 -1.91009 -0.00171 0.00000 0.00030 0.00050 -1.90958 D31 2.86472 0.00181 0.00000 -0.09981 -0.09973 2.76499 D32 0.01899 0.00028 0.00000 0.00472 0.00436 0.02335 D33 1.05377 -0.00113 0.00000 -0.02092 -0.02042 1.03335 D34 -0.45461 0.00240 0.00000 -0.12103 -0.12066 -0.57527 D35 2.98284 0.00086 0.00000 -0.01650 -0.01656 2.96628 D36 0.00184 -0.00002 0.00000 0.00099 0.00095 0.00279 D37 2.97289 0.00044 0.00000 -0.02191 -0.02197 2.95092 D38 -2.96866 -0.00057 0.00000 0.02377 0.02377 -2.94489 D39 0.00238 -0.00011 0.00000 0.00087 0.00086 0.00324 D40 2.06760 -0.00029 0.00000 0.07859 0.07818 2.14578 D41 -1.34695 0.00111 0.00000 -0.01970 -0.02016 -1.36711 D42 -1.05187 0.00144 0.00000 0.01874 0.01824 -1.03363 D43 0.45562 -0.00312 0.00000 0.11846 0.11804 0.57367 D44 -2.98105 -0.00039 0.00000 0.01794 0.01780 -2.96325 D45 1.91257 0.00193 0.00000 -0.00263 -0.00280 1.90977 D46 -2.86313 -0.00263 0.00000 0.09709 0.09701 -2.76612 D47 -0.01662 0.00010 0.00000 -0.00343 -0.00324 -0.01986 Item Value Threshold Converged? Maximum Force 0.016120 0.000450 NO RMS Force 0.002464 0.000300 NO Maximum Displacement 0.077738 0.001800 NO RMS Displacement 0.025688 0.001200 NO Predicted change in Energy= 5.096538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578537 -0.054204 -0.015058 2 1 0 -0.420997 -0.608085 0.902714 3 1 0 -1.080946 -0.619062 -0.790269 4 6 0 -0.591558 1.318425 -0.013561 5 1 0 -1.105371 1.876116 -0.786385 6 1 0 -0.443832 1.872519 0.905935 7 6 0 2.126972 1.372167 0.039261 8 1 0 2.696812 1.891343 0.809250 9 6 0 1.243506 2.058824 -0.753281 10 1 0 0.922995 1.684627 -1.720363 11 1 0 1.110878 3.127887 -0.645230 12 6 0 2.143376 -0.048670 0.040990 13 1 0 2.722952 -0.552569 0.813931 14 6 0 1.278969 -0.757740 -0.752346 15 1 0 0.950700 -0.394827 -1.720943 16 1 0 1.168053 -1.828845 -0.640929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083472 0.000000 3 H 1.082789 1.817099 0.000000 4 C 1.372691 2.140115 2.143976 0.000000 5 H 2.144442 3.081019 2.495300 1.082719 0.000000 6 H 2.139775 2.480712 3.080746 1.083659 1.817029 7 C 3.058965 3.340523 3.865728 2.719575 3.373974 8 H 3.897762 3.997075 4.809579 3.437823 4.123454 9 C 2.886121 3.553208 3.546197 2.112542 2.356204 10 H 2.861153 3.734083 3.191839 2.311092 2.241261 11 H 3.657450 4.324379 4.343357 2.563483 2.549237 12 C 2.722496 2.762521 3.378253 3.058069 3.865709 13 H 3.440265 3.145692 4.128865 3.895040 4.807866 14 C 2.118700 2.377290 2.364291 2.890525 3.552947 15 H 2.316168 2.968267 2.245890 2.868614 3.202812 16 H 2.567420 2.529460 2.558100 3.659936 4.349293 6 7 8 9 10 6 H 0.000000 7 C 2.758716 0.000000 8 H 3.142188 1.089561 0.000000 9 C 2.373776 1.371180 2.140479 0.000000 10 H 2.966641 2.154871 3.096466 1.085356 0.000000 11 H 2.529660 2.140918 2.481882 1.082664 1.809478 12 C 3.336577 1.420932 2.158741 2.425317 2.756086 13 H 3.989742 2.158683 2.444056 3.385895 3.829822 14 C 3.554744 2.425336 3.386222 2.816787 2.651213 15 H 3.739795 2.757572 3.831104 2.653772 2.079638 16 H 4.323316 3.410082 4.275503 3.890024 3.683710 11 12 13 14 15 11 H 0.000000 12 C 3.409906 0.000000 13 H 4.274774 1.089615 0.000000 14 C 3.890736 1.370898 2.140188 0.000000 15 H 3.686777 2.155623 3.096990 1.085195 0.000000 16 H 4.957063 2.141330 2.482582 1.082581 1.808337 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 1.452451 -0.698716 -0.252810 2 1 0 1.286137 -1.252736 -1.168950 3 1 0 1.964288 -1.262725 0.516831 4 6 0 1.462743 0.673935 -0.254162 5 1 0 1.983741 1.232496 0.513205 6 1 0 1.304037 1.227909 -1.171899 7 6 0 -1.256299 0.722312 -0.277714 8 1 0 -1.835416 1.240505 -1.041418 9 6 0 -0.365712 1.410566 0.505417 10 1 0 -0.034074 1.036822 1.468916 11 1 0 -0.236366 2.479909 0.396168 12 6 0 -1.269914 -0.698554 -0.279563 13 1 0 -1.856778 -1.203453 -1.046328 14 6 0 -0.395621 -1.406062 0.504276 15 1 0 -0.057664 -1.042682 1.469361 16 1 0 -0.283794 -2.476925 0.391449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4159768 3.8687929 2.4549963 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 144.1593859309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction TS opti PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000017 -0.005452 -0.000932 Ang= -0.63 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) = 0.113056266838 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 -0.004426890 -0.003925263 0.002012615 2 1 0.000412346 -0.000333241 0.000075391 3 1 -0.000059496 -0.000182187 -0.000274440 4 6 -0.004412466 0.003860742 0.002233584 5 1 -0.000322993 0.000126298 -0.000296133 6 1 0.000286572 0.000336424 0.000124885 7 6 0.002268718 -0.006240926 0.003301149 8 1 0.000361052 -0.000087318 -0.000177875 9 6 0.001355470 0.004900427 -0.004411931 10 1 0.000355650 -0.000165684 -0.000594901 11 1 0.000135292 0.000191193 -0.000150566 12 6 0.002087123 0.006258293 0.003198271 13 1 0.000387823 0.000099529 -0.000199526 14 6 0.001029428 -0.004975188 -0.004262687 15 1 0.000297286 0.000339923 -0.000474547 16 1 0.000245086 -0.000203023 -0.000103291 ------------------------------------------------------------------- Cartesian Forces: Max 0.006258293 RMS 0.002409953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005772693 RMS 0.001144040 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 --- -0.04264 0.00172 0.00639 0.00864 0.01014 Eigenvalues --- 0.01211 0.01353 0.01516 0.01622 0.01884 Eigenvalues --- 0.02105 0.02347 0.02621 0.02685 0.03100 Eigenvalues --- 0.03405 0.04085 0.04394 0.04695 0.05439 Eigenvalues --- 0.05861 0.06099 0.06629 0.08107 0.09307 Eigenvalues --- 0.10757 0.10966 0.12158 0.21755 0.22614 Eigenvalues --- 0.24992 0.26081 0.26441 0.27076 0.27224 Eigenvalues --- 0.27325 0.27688 0.27909 0.40116 0.60115 Eigenvalues --- 0.61538 0.68766 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D34 1 -0.54345 -0.50339 0.23381 0.19925 -0.19890 A26 D31 D1 D6 R9 1 -0.16744 -0.16731 0.16445 -0.15828 -0.12912 RFO step: Lambda0=2.600275893D-04 Lambda=-4.61450300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00874394 RMS(Int)= 0.00013434 Iteration 2 RMS(Cart)= 0.00009613 RMS(Int)= 0.00007150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04746 0.00029 0.00000 -0.00009 -0.00009 2.04737 R2 2.04617 0.00032 0.00000 0.00031 0.00031 2.04649 R3 2.59401 0.00577 0.00000 0.01837 0.01835 2.61236 R4 4.00376 0.00351 0.00000 -0.02562 -0.02562 3.97814 R5 4.37692 0.00128 0.00000 0.02931 0.02925 4.40617 R6 2.04604 0.00022 0.00000 0.00057 0.00056 2.04661 R7 2.04782 0.00032 0.00000 -0.00021 -0.00021 2.04761 R8 3.99213 0.00317 0.00000 -0.02080 -0.02079 3.97133 R9 4.36733 0.00120 0.00000 0.03918 0.03904 4.40637 R10 4.23537 0.00078 0.00000 0.07309 0.07317 4.30853 R11 2.05897 0.00002 0.00000 0.00025 0.00025 2.05922 R12 2.59115 0.00521 0.00000 0.01700 0.01703 2.60818 R13 2.68517 -0.00285 0.00000 -0.02204 -0.02202 2.66315 R14 2.05103 0.00015 0.00000 0.00047 0.00059 2.05162 R15 2.04594 0.00016 0.00000 -0.00072 -0.00072 2.04522 R16 2.05907 0.00002 0.00000 0.00023 0.00023 2.05930 R17 2.59062 0.00514 0.00000 0.01704 0.01704 2.60766 R18 2.05072 0.00002 0.00000 0.00082 0.00093 2.05165 R19 2.04578 0.00017 0.00000 -0.00081 -0.00081 2.04497 A1 1.99022 -0.00009 0.00000 0.00145 0.00132 1.99154 A2 2.10789 -0.00009 0.00000 -0.00332 -0.00343 2.10447 A3 1.56834 0.00012 0.00000 0.00968 0.00978 1.57811 A4 2.04058 -0.00008 0.00000 0.00863 0.00858 2.04915 A5 2.11534 0.00029 0.00000 -0.00666 -0.00671 2.10863 A6 1.55522 0.00008 0.00000 0.01239 0.01236 1.56758 A7 1.26855 0.00014 0.00000 0.01649 0.01658 1.28513 A8 1.91850 -0.00047 0.00000 0.00067 0.00066 1.91916 A9 1.72554 -0.00020 0.00000 -0.00319 -0.00314 1.72239 A10 2.11622 0.00032 0.00000 -0.00799 -0.00809 2.10813 A11 2.10706 -0.00010 0.00000 -0.00294 -0.00304 2.10402 A12 1.91967 -0.00037 0.00000 -0.00136 -0.00137 1.91830 A13 1.72281 -0.00005 0.00000 -0.00088 -0.00081 1.72200 A14 1.98993 -0.00007 0.00000 0.00133 0.00118 1.99111 A15 1.55256 -0.00013 0.00000 0.01784 0.01783 1.57040 A16 1.57029 0.00012 0.00000 0.00916 0.00926 1.57954 A17 2.04462 -0.00006 0.00000 0.00594 0.00589 2.05050 A18 2.10229 -0.00009 0.00000 -0.00608 -0.00611 2.09618 A19 2.05960 -0.00036 0.00000 0.00689 0.00687 2.06648 A20 2.10469 0.00055 0.00000 0.00114 0.00113 2.10582 A21 1.75359 0.00025 0.00000 -0.00774 -0.00774 1.74586 A22 1.77697 0.00012 0.00000 0.00349 0.00345 1.78042 A23 2.13250 0.00011 0.00000 -0.00760 -0.00765 2.12485 A24 2.11266 0.00020 0.00000 -0.00382 -0.00387 2.10879 A25 1.97489 -0.00014 0.00000 0.00222 0.00195 1.97684 A26 1.43689 0.00100 0.00000 -0.02622 -0.02623 1.41065 A27 2.05944 -0.00036 0.00000 0.00699 0.00698 2.06642 A28 2.10507 0.00055 0.00000 0.00091 0.00088 2.10595 A29 2.10215 -0.00008 0.00000 -0.00592 -0.00594 2.09622 A30 1.75145 0.00023 0.00000 -0.00730 -0.00732 1.74414 A31 1.77512 0.00019 0.00000 0.00697 0.00696 1.78207 A32 2.13446 -0.00009 0.00000 -0.00928 -0.00942 2.12504 A33 2.11390 0.00020 0.00000 -0.00437 -0.00440 2.10950 A34 1.97332 0.00006 0.00000 0.00422 0.00399 1.97731 D1 -2.72431 -0.00045 0.00000 0.02486 0.02481 -2.69950 D2 0.00065 -0.00004 0.00000 -0.00209 -0.00209 -0.00145 D3 1.78872 -0.00019 0.00000 0.00710 0.00716 1.79588 D4 2.25048 -0.00023 0.00000 0.00314 0.00305 2.25353 D5 0.00137 -0.00015 0.00000 0.00091 0.00090 0.00227 D6 2.72633 0.00026 0.00000 -0.02604 -0.02600 2.70033 D7 -1.76878 0.00011 0.00000 -0.01685 -0.01675 -1.78554 D8 -1.30702 0.00007 0.00000 -0.02081 -0.02086 -1.32788 D9 1.77366 -0.00023 0.00000 0.01381 0.01369 1.78735 D10 -1.78457 0.00018 0.00000 -0.01314 -0.01321 -1.79778 D11 0.00350 0.00003 0.00000 -0.00395 -0.00396 -0.00045 D12 0.46527 -0.00001 0.00000 -0.00791 -0.00807 0.45720 D13 1.31149 -0.00011 0.00000 0.01833 0.01838 1.32987 D14 -2.24674 0.00031 0.00000 -0.00862 -0.00852 -2.25526 D15 -0.45867 0.00015 0.00000 0.00057 0.00073 -0.45794 D16 0.00310 0.00011 0.00000 -0.00339 -0.00338 -0.00028 D17 -1.24267 -0.00044 0.00000 0.00593 0.00597 -1.23670 D18 0.93993 -0.00006 0.00000 0.00098 0.00094 0.94087 D19 3.05020 -0.00035 0.00000 0.00477 0.00476 3.05496 D20 -1.05038 0.00003 0.00000 -0.00018 -0.00027 -1.05065 D21 0.90251 -0.00060 0.00000 0.00663 0.00663 0.90914 D22 3.08511 -0.00022 0.00000 0.00168 0.00160 3.08672 D23 -0.90834 0.00056 0.00000 -0.00041 -0.00041 -0.90874 D24 -3.09110 0.00021 0.00000 0.00542 0.00550 -3.08561 D25 -3.05611 0.00035 0.00000 0.00102 0.00108 -3.05503 D26 1.04431 0.00000 0.00000 0.00686 0.00699 1.05129 D27 1.23705 0.00042 0.00000 0.00003 -0.00002 1.23703 D28 -0.94571 0.00007 0.00000 0.00587 0.00588 -0.93983 D29 0.87937 0.00017 0.00000 -0.01576 -0.01562 0.86376 D30 -1.90958 -0.00049 0.00000 -0.00502 -0.00499 -1.91457 D31 2.76499 0.00039 0.00000 -0.03529 -0.03527 2.72971 D32 0.02335 -0.00008 0.00000 -0.00783 -0.00782 0.01553 D33 1.03335 0.00007 0.00000 0.00730 0.00730 1.04065 D34 -0.57527 0.00095 0.00000 -0.02297 -0.02298 -0.59825 D35 2.96628 0.00048 0.00000 0.00449 0.00447 2.97075 D36 0.00279 -0.00002 0.00000 -0.00382 -0.00383 -0.00104 D37 2.95092 0.00057 0.00000 0.00700 0.00706 2.95798 D38 -2.94489 -0.00060 0.00000 -0.01441 -0.01448 -2.95937 D39 0.00324 0.00000 0.00000 -0.00359 -0.00360 -0.00035 D40 2.14578 -0.00045 0.00000 0.00471 0.00472 2.15050 D41 -1.36711 0.00006 0.00000 -0.02185 -0.02187 -1.38898 D42 -1.03363 -0.00002 0.00000 -0.00446 -0.00446 -1.03808 D43 0.57367 -0.00106 0.00000 0.02208 0.02207 0.59574 D44 -2.96325 -0.00051 0.00000 -0.00607 -0.00606 -2.96931 D45 1.90977 0.00057 0.00000 0.00808 0.00806 1.91782 D46 -2.76612 -0.00048 0.00000 0.03462 0.03459 -2.73154 D47 -0.01986 0.00008 0.00000 0.00647 0.00646 -0.01340 Item Value Threshold Converged? Maximum Force 0.005773 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.040370 0.001800 NO RMS Displacement 0.008751 0.001200 NO Predicted change in Energy=-1.032293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570624 -0.058521 -0.012256 2 1 0 -0.416054 -0.607157 0.909108 3 1 0 -1.089534 -0.619686 -0.779469 4 6 0 -0.585688 1.323799 -0.013524 5 1 0 -1.118610 1.871664 -0.780834 6 1 0 -0.444401 1.876999 0.907390 7 6 0 2.121057 1.365350 0.046003 8 1 0 2.691668 1.890403 0.811611 9 6 0 1.237654 2.058711 -0.756351 10 1 0 0.944358 1.690135 -1.734517 11 1 0 1.110909 3.127948 -0.646775 12 6 0 2.137551 -0.043832 0.046093 13 1 0 2.721127 -0.555247 0.811220 14 6 0 1.270577 -0.757793 -0.755643 15 1 0 0.966437 -0.395486 -1.732855 16 1 0 1.167545 -1.829380 -0.645483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083422 0.000000 3 H 1.082955 1.817973 0.000000 4 C 1.382403 2.146768 2.148876 0.000000 5 H 2.148631 3.081240 2.491520 1.083018 0.000000 6 H 2.146606 2.484318 3.081416 1.083547 1.817880 7 C 3.045644 3.327561 3.863893 2.707718 3.381635 8 H 3.888394 3.988138 4.809321 3.426798 4.129703 9 C 2.882052 3.551811 3.548261 2.101538 2.363803 10 H 2.884294 3.757263 3.222438 2.331750 2.279978 11 H 3.658381 4.324742 4.347909 2.556247 2.562611 12 C 2.708843 2.753730 3.380420 3.047950 3.867236 13 H 3.429355 3.139138 4.129841 3.891791 4.813327 14 C 2.105143 2.374618 2.364269 2.886085 3.552871 15 H 2.331644 2.989324 2.277329 2.884637 3.223931 16 H 2.560888 2.533450 2.564316 3.662749 4.352304 6 7 8 9 10 6 H 0.000000 7 C 2.754151 0.000000 8 H 3.137560 1.089694 0.000000 9 C 2.372839 1.380190 2.144991 0.000000 10 H 2.990525 2.158787 3.094506 1.085671 0.000000 11 H 2.529682 2.146414 2.481372 1.082283 1.810587 12 C 3.331351 1.409278 2.152748 2.423720 2.756977 13 H 3.993199 2.152750 2.445827 3.389801 3.831374 14 C 3.556537 2.423569 3.389502 2.816697 2.656495 15 H 3.758397 2.756452 3.830929 2.655222 2.085738 16 H 4.329784 3.404943 4.275846 3.890303 3.690907 11 12 13 14 15 11 H 0.000000 12 C 3.405032 0.000000 13 H 4.276035 1.089737 0.000000 14 C 3.890543 1.379915 2.144803 0.000000 15 H 3.689854 2.158663 3.094638 1.085685 0.000000 16 H 4.957651 2.146479 2.481737 1.082150 1.810767 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 1.439386 -0.710682 -0.254691 2 1 0 1.272940 -1.258707 -1.174348 3 1 0 1.964725 -1.273666 0.506794 4 6 0 1.459126 0.671579 -0.253508 5 1 0 2.002219 1.217572 0.507984 6 1 0 1.309686 1.225339 -1.172797 7 6 0 -1.247951 0.722266 -0.283550 8 1 0 -1.825091 1.249312 -1.042867 9 6 0 -0.353527 1.412569 0.509175 10 1 0 -0.050840 1.042913 1.484068 11 1 0 -0.224376 2.481381 0.398286 12 6 0 -1.269199 -0.686852 -0.283539 13 1 0 -1.862796 -1.196224 -1.042295 14 6 0 -0.395959 -1.403809 0.508666 15 1 0 -0.079973 -1.042621 1.482528 16 1 0 -0.297748 -2.475727 0.397329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067394 3.8880714 2.4661341 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 144.1598694822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction TS opti PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000071 -0.000023 0.002558 Ang= 0.29 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) = 0.112796134451 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.002409976 -0.004114771 -0.001061593 2 1 -0.000161513 0.000006642 0.000170755 3 1 -0.000292384 0.000013368 0.000033007 4 6 0.002380114 0.004057769 -0.001028527 5 1 -0.000236746 0.000000290 -0.000007084 6 1 -0.000171183 -0.000017336 0.000169295 7 6 0.001823922 -0.002422393 0.001705112 8 1 0.000191649 0.000031239 -0.000124061 9 6 -0.004236230 0.000592321 -0.000463865 10 1 0.000232761 -0.000032377 -0.000178570 11 1 0.000056949 0.000059417 -0.000078761 12 6 0.001825738 0.002489941 0.001763341 13 1 0.000172425 -0.000022427 -0.000105059 14 6 -0.004320414 -0.000560105 -0.000540981 15 1 0.000281875 -0.000025003 -0.000185987 16 1 0.000043060 -0.000056575 -0.000067021 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320414 RMS 0.001514914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003261518 RMS 0.000618428 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 --- -0.07314 0.00173 0.00796 0.00926 0.01016 Eigenvalues --- 0.01310 0.01424 0.01523 0.01678 0.01920 Eigenvalues --- 0.02105 0.02409 0.02652 0.02839 0.03253 Eigenvalues --- 0.03416 0.04111 0.04418 0.04778 0.05445 Eigenvalues --- 0.05854 0.06243 0.06634 0.08103 0.09318 Eigenvalues --- 0.10760 0.10969 0.12157 0.21731 0.22596 Eigenvalues --- 0.24981 0.26081 0.26440 0.27074 0.27222 Eigenvalues --- 0.27315 0.27687 0.27907 0.39703 0.60114 Eigenvalues --- 0.61511 0.67783 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D34 1 -0.54300 -0.49124 0.22882 0.21416 -0.19490 A26 D31 D1 D6 R13 1 -0.18384 -0.18242 0.15532 -0.14978 -0.13113 RFO step: Lambda0=2.095197664D-04 Lambda=-6.53629255D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00411161 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00002006 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04737 0.00012 0.00000 -0.00018 -0.00018 2.04719 R2 2.04649 0.00011 0.00000 -0.00026 -0.00026 2.04623 R3 2.61236 0.00326 0.00000 -0.00185 -0.00185 2.61051 R4 3.97814 -0.00199 0.00000 0.02166 0.02166 3.99980 R5 4.40617 -0.00033 0.00000 0.00148 0.00147 4.40764 R6 2.04661 0.00021 0.00000 -0.00018 -0.00019 2.04642 R7 2.04761 0.00011 0.00000 -0.00027 -0.00027 2.04734 R8 3.97133 -0.00171 0.00000 0.02425 0.02426 3.99560 R9 4.40637 -0.00047 0.00000 -0.00362 -0.00364 4.40273 R10 4.30853 -0.00010 0.00000 -0.01638 -0.01638 4.29216 R11 2.05922 0.00003 0.00000 0.00004 0.00004 2.05926 R12 2.60818 0.00289 0.00000 -0.00140 -0.00140 2.60678 R13 2.66315 -0.00099 0.00000 0.00352 0.00352 2.66667 R14 2.05162 0.00015 0.00000 -0.00022 -0.00019 2.05143 R15 2.04522 0.00004 0.00000 -0.00055 -0.00055 2.04467 R16 2.05930 0.00003 0.00000 0.00001 0.00001 2.05932 R17 2.60766 0.00300 0.00000 -0.00107 -0.00108 2.60658 R18 2.05165 0.00018 0.00000 -0.00029 -0.00028 2.05137 R19 2.04497 0.00005 0.00000 -0.00041 -0.00041 2.04455 A1 1.99154 0.00003 0.00000 0.00152 0.00148 1.99302 A2 2.10447 0.00002 0.00000 0.00175 0.00172 2.10619 A3 1.57811 0.00002 0.00000 -0.00679 -0.00678 1.57134 A4 2.04915 0.00014 0.00000 -0.00720 -0.00721 2.04194 A5 2.10863 -0.00010 0.00000 0.00169 0.00167 2.11030 A6 1.56758 0.00012 0.00000 -0.00371 -0.00372 1.56387 A7 1.28513 0.00011 0.00000 -0.00386 -0.00385 1.28127 A8 1.91916 0.00000 0.00000 -0.00141 -0.00141 1.91775 A9 1.72239 -0.00014 0.00000 -0.00038 -0.00037 1.72203 A10 2.10813 -0.00014 0.00000 0.00203 0.00200 2.11013 A11 2.10402 0.00002 0.00000 0.00178 0.00175 2.10578 A12 1.91830 0.00003 0.00000 0.00015 0.00015 1.91845 A13 1.72200 -0.00013 0.00000 -0.00088 -0.00086 1.72114 A14 1.99111 0.00005 0.00000 0.00205 0.00200 1.99311 A15 1.57040 0.00015 0.00000 -0.00755 -0.00755 1.56285 A16 1.57954 0.00001 0.00000 -0.00669 -0.00667 1.57287 A17 2.05050 0.00013 0.00000 -0.00614 -0.00616 2.04434 A18 2.09618 0.00002 0.00000 0.00062 0.00061 2.09679 A19 2.06648 -0.00002 0.00000 -0.00141 -0.00141 2.06506 A20 2.10582 0.00001 0.00000 0.00147 0.00147 2.10729 A21 1.74586 -0.00021 0.00000 -0.00115 -0.00116 1.74469 A22 1.78042 0.00005 0.00000 0.00238 0.00238 1.78281 A23 2.12485 -0.00024 0.00000 0.00091 0.00087 2.12571 A24 2.10879 0.00005 0.00000 0.00232 0.00231 2.11109 A25 1.97684 0.00005 0.00000 0.00151 0.00148 1.97832 A26 1.41065 -0.00057 0.00000 0.01146 0.01148 1.42213 A27 2.06642 -0.00004 0.00000 -0.00154 -0.00154 2.06488 A28 2.10595 0.00003 0.00000 0.00158 0.00157 2.10752 A29 2.09622 0.00001 0.00000 0.00054 0.00054 2.09676 A30 1.74414 -0.00017 0.00000 -0.00011 -0.00012 1.74401 A31 1.78207 0.00001 0.00000 -0.00028 -0.00028 1.78179 A32 2.12504 -0.00025 0.00000 0.00056 0.00053 2.12557 A33 2.10950 0.00002 0.00000 0.00180 0.00180 2.11129 A34 1.97731 0.00001 0.00000 0.00140 0.00138 1.97869 D1 -2.69950 0.00016 0.00000 -0.01480 -0.01480 -2.71431 D2 -0.00145 -0.00001 0.00000 0.00113 0.00113 -0.00032 D3 1.79588 0.00003 0.00000 -0.00634 -0.00633 1.78954 D4 2.25353 0.00007 0.00000 -0.00671 -0.00673 2.24680 D5 0.00227 0.00003 0.00000 -0.00127 -0.00127 0.00100 D6 2.70033 -0.00014 0.00000 0.01466 0.01466 2.71499 D7 -1.78554 -0.00011 0.00000 0.00719 0.00720 -1.77834 D8 -1.32788 -0.00006 0.00000 0.00682 0.00681 -1.32107 D9 1.78735 0.00012 0.00000 -0.00610 -0.00611 1.78124 D10 -1.79778 -0.00005 0.00000 0.00982 0.00982 -1.78796 D11 -0.00045 -0.00001 0.00000 0.00235 0.00235 0.00190 D12 0.45720 0.00003 0.00000 0.00199 0.00196 0.45916 D13 1.32987 0.00008 0.00000 -0.00596 -0.00596 1.32391 D14 -2.25526 -0.00009 0.00000 0.00996 0.00997 -2.24529 D15 -0.45794 -0.00006 0.00000 0.00249 0.00251 -0.45543 D16 -0.00028 -0.00001 0.00000 0.00213 0.00212 0.00184 D17 -1.23670 0.00006 0.00000 -0.00143 -0.00143 -1.23813 D18 0.94087 0.00002 0.00000 0.00038 0.00038 0.94125 D19 3.05496 0.00003 0.00000 -0.00292 -0.00293 3.05203 D20 -1.05065 -0.00002 0.00000 -0.00111 -0.00112 -1.05178 D21 0.90914 0.00009 0.00000 -0.00283 -0.00283 0.90632 D22 3.08672 0.00004 0.00000 -0.00102 -0.00103 3.08569 D23 -0.90874 -0.00009 0.00000 -0.00063 -0.00065 -0.90939 D24 -3.08561 -0.00008 0.00000 -0.00358 -0.00357 -3.08918 D25 -3.05503 0.00000 0.00000 0.00038 0.00038 -3.05465 D26 1.05129 0.00000 0.00000 -0.00256 -0.00255 1.04875 D27 1.23703 -0.00005 0.00000 -0.00158 -0.00160 1.23543 D28 -0.93983 -0.00004 0.00000 -0.00452 -0.00453 -0.94436 D29 0.86376 -0.00015 0.00000 0.00876 0.00875 0.87250 D30 -1.91457 0.00005 0.00000 -0.00527 -0.00526 -1.91983 D31 2.72971 -0.00039 0.00000 0.01144 0.01143 2.74115 D32 0.01553 -0.00001 0.00000 -0.00217 -0.00217 0.01336 D33 1.04065 0.00007 0.00000 -0.00118 -0.00117 1.03948 D34 -0.59825 -0.00037 0.00000 0.01553 0.01552 -0.58273 D35 2.97075 0.00001 0.00000 0.00191 0.00191 2.97267 D36 -0.00104 0.00001 0.00000 0.00267 0.00267 0.00164 D37 2.95798 0.00004 0.00000 0.00630 0.00630 2.96428 D38 -2.95937 -0.00001 0.00000 -0.00155 -0.00155 -2.96091 D39 -0.00035 0.00002 0.00000 0.00208 0.00208 0.00173 D40 2.15050 0.00020 0.00000 -0.00853 -0.00852 2.14198 D41 -1.38898 -0.00014 0.00000 0.00434 0.00435 -1.38463 D42 -1.03808 -0.00018 0.00000 -0.00212 -0.00213 -1.04021 D43 0.59574 0.00054 0.00000 -0.01342 -0.01342 0.58233 D44 -2.96931 -0.00008 0.00000 -0.00243 -0.00243 -2.97174 D45 1.91782 -0.00015 0.00000 0.00135 0.00135 1.91917 D46 -2.73154 0.00056 0.00000 -0.00994 -0.00994 -2.74148 D47 -0.01340 -0.00005 0.00000 0.00104 0.00105 -0.01236 Item Value Threshold Converged? Maximum Force 0.003262 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.015550 0.001800 NO RMS Displacement 0.004112 0.001200 NO Predicted change in Energy= 7.234812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578853 -0.059045 -0.011956 2 1 0 -0.419378 -0.610504 0.906770 3 1 0 -1.091692 -0.620252 -0.783020 4 6 0 -0.592938 1.322307 -0.011404 5 1 0 -1.117992 1.873441 -0.781653 6 1 0 -0.444976 1.875825 0.908102 7 6 0 2.123219 1.367058 0.045684 8 1 0 2.697188 1.891086 0.809512 9 6 0 1.242271 2.061707 -0.756985 10 1 0 0.937717 1.687569 -1.729474 11 1 0 1.116984 3.131132 -0.650480 12 6 0 2.138733 -0.043995 0.047055 13 1 0 2.722885 -0.553643 0.812930 14 6 0 1.274862 -0.759603 -0.755579 15 1 0 0.963602 -0.394038 -1.729165 16 1 0 1.172340 -1.831140 -0.646620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083327 0.000000 3 H 1.082819 1.818652 0.000000 4 C 1.381424 2.146841 2.148879 0.000000 5 H 2.148862 3.083637 2.493831 1.082918 0.000000 6 H 2.146660 2.486461 3.083591 1.083405 1.818853 7 C 3.055861 3.334220 3.869342 2.717126 3.383247 8 H 3.900033 3.997549 4.816491 3.438364 4.133729 9 C 2.892948 3.559476 3.555413 2.114378 2.367888 10 H 2.881061 3.751350 3.215636 2.329825 2.271311 11 H 3.668897 4.334199 4.355308 2.569845 2.567901 12 C 2.718268 2.757531 3.384782 3.054870 3.869054 13 H 3.438973 3.144178 4.135516 3.897872 4.815161 14 C 2.116604 2.378252 2.370812 2.894274 3.557998 15 H 2.332422 2.984568 2.273895 2.884330 3.220601 16 H 2.570952 2.537034 2.571128 3.669324 4.357496 6 7 8 9 10 6 H 0.000000 7 C 2.756490 0.000000 8 H 3.143748 1.089715 0.000000 9 C 2.377786 1.379450 2.144716 0.000000 10 H 2.983972 2.158547 3.095740 1.085573 0.000000 11 H 2.538640 2.146884 2.483210 1.081994 1.811144 12 C 3.332067 1.411140 2.153544 2.425717 2.756231 13 H 3.993335 2.153453 2.444867 3.390709 3.830623 14 C 3.559657 2.425782 3.390969 2.821498 2.655332 15 H 3.753871 2.756131 3.830404 2.655838 2.081768 16 H 4.332950 3.407628 4.277902 3.895038 3.689029 11 12 13 14 15 11 H 0.000000 12 C 3.407633 0.000000 13 H 4.277623 1.089743 0.000000 14 C 3.895355 1.379344 2.144624 0.000000 15 H 3.689704 2.158337 3.095609 1.085536 0.000000 16 H 4.962582 2.146855 2.483238 1.081931 1.811280 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 1.456096 -0.693571 -0.253365 2 1 0 1.292319 -1.246727 -1.170312 3 1 0 1.981623 -1.249942 0.512644 4 6 0 1.457885 0.687852 -0.254387 5 1 0 1.985721 1.243885 0.510420 6 1 0 1.295781 1.239731 -1.172493 7 6 0 -1.258999 0.708425 -0.284208 8 1 0 -1.845246 1.227078 -1.042359 9 6 0 -0.376252 1.411144 0.509408 10 1 0 -0.058635 1.040048 1.478879 11 1 0 -0.261561 2.481607 0.401396 12 6 0 -1.261972 -0.702711 -0.285088 13 1 0 -1.849226 -1.217785 -1.044937 14 6 0 -0.383754 -1.410344 0.509001 15 1 0 -0.066000 -1.041707 1.479325 16 1 0 -0.272802 -2.480963 0.399273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989282 3.8649815 2.4543931 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 144.0405829565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction TS opti PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000146 0.000560 -0.006073 Ang= 0.70 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) = 0.112860526319 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -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 -0.000292514 0.000079554 0.000136932 2 1 0.000065301 0.000010087 -0.000027367 3 1 0.000067517 -0.000001521 -0.000009762 4 6 -0.000399537 -0.000071012 0.000168447 5 1 0.000013123 -0.000011907 0.000029768 6 1 0.000058327 0.000000922 -0.000042525 7 6 -0.000005574 0.000265605 0.000056080 8 1 -0.000008255 0.000008328 0.000010703 9 6 0.000270789 0.000119242 -0.000211797 10 1 0.000078198 0.000002105 -0.000043857 11 1 -0.000042944 -0.000031196 0.000029575 12 6 0.000033186 -0.000272838 0.000070056 13 1 0.000012119 -0.000010551 -0.000006013 14 6 0.000181595 -0.000102906 -0.000165696 15 1 -0.000001136 0.000000298 0.000001987 16 1 -0.000030196 0.000015790 0.000003470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399537 RMS 0.000119977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282639 RMS 0.000045659 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 --- -0.07890 0.00177 0.00828 0.00938 0.01022 Eigenvalues --- 0.01335 0.01474 0.01532 0.01695 0.01890 Eigenvalues --- 0.02106 0.02439 0.02652 0.02876 0.03334 Eigenvalues --- 0.03466 0.04136 0.04415 0.04761 0.05448 Eigenvalues --- 0.05858 0.06229 0.06632 0.08101 0.09283 Eigenvalues --- 0.10758 0.10969 0.12158 0.21743 0.22603 Eigenvalues --- 0.24983 0.26081 0.26440 0.27075 0.27220 Eigenvalues --- 0.27312 0.27688 0.27907 0.39670 0.60115 Eigenvalues --- 0.61506 0.67712 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D34 1 -0.54125 -0.49658 0.22400 0.21067 -0.19307 A26 D31 D1 D6 R13 1 -0.18591 -0.18087 0.15558 -0.15045 -0.13954 RFO step: Lambda0=1.184981998D-06 Lambda=-1.72280806D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108530 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 -0.00002 0.00000 -0.00003 -0.00003 2.04716 R2 2.04623 -0.00002 0.00000 -0.00008 -0.00008 2.04615 R3 2.61051 0.00000 0.00000 0.00066 0.00066 2.61118 R4 3.99980 0.00018 0.00000 -0.00259 -0.00259 3.99721 R5 4.40764 0.00005 0.00000 0.00052 0.00052 4.40816 R6 2.04642 -0.00005 0.00000 -0.00018 -0.00018 2.04624 R7 2.04734 -0.00003 0.00000 -0.00011 -0.00011 2.04723 R8 3.99560 0.00020 0.00000 -0.00041 -0.00041 3.99518 R9 4.40273 0.00010 0.00000 0.00414 0.00414 4.40687 R10 4.29216 0.00006 0.00000 0.00575 0.00575 4.29791 R11 2.05926 0.00001 0.00000 -0.00011 -0.00011 2.05915 R12 2.60678 0.00004 0.00000 0.00067 0.00067 2.60745 R13 2.66667 0.00028 0.00000 0.00004 0.00004 2.66671 R14 2.05143 -0.00001 0.00000 0.00000 0.00000 2.05144 R15 2.04467 -0.00002 0.00000 -0.00013 -0.00013 2.04454 R16 2.05932 0.00001 0.00000 -0.00014 -0.00014 2.05917 R17 2.60658 0.00005 0.00000 0.00073 0.00073 2.60731 R18 2.05137 -0.00001 0.00000 0.00003 0.00003 2.05139 R19 2.04455 -0.00001 0.00000 -0.00006 -0.00006 2.04450 A1 1.99302 0.00000 0.00000 0.00038 0.00038 1.99340 A2 2.10619 0.00001 0.00000 -0.00034 -0.00034 2.10584 A3 1.57134 -0.00002 0.00000 0.00031 0.00031 1.57165 A4 2.04194 -0.00003 0.00000 0.00054 0.00053 2.04248 A5 2.11030 0.00000 0.00000 -0.00009 -0.00009 2.11021 A6 1.56387 -0.00003 0.00000 -0.00025 -0.00025 1.56362 A7 1.28127 -0.00002 0.00000 0.00045 0.00045 1.28172 A8 1.91775 0.00002 0.00000 0.00013 0.00013 1.91788 A9 1.72203 0.00002 0.00000 -0.00066 -0.00066 1.72137 A10 2.11013 0.00000 0.00000 -0.00003 -0.00003 2.11010 A11 2.10578 0.00002 0.00000 -0.00007 -0.00007 2.10571 A12 1.91845 0.00000 0.00000 -0.00056 -0.00056 1.91789 A13 1.72114 0.00000 0.00000 -0.00038 -0.00038 1.72076 A14 1.99311 0.00000 0.00000 0.00025 0.00025 1.99336 A15 1.56285 -0.00002 0.00000 0.00074 0.00074 1.56358 A16 1.57287 -0.00002 0.00000 -0.00048 -0.00048 1.57239 A17 2.04434 -0.00003 0.00000 -0.00083 -0.00083 2.04351 A18 2.09679 0.00000 0.00000 0.00011 0.00011 2.09690 A19 2.06506 0.00002 0.00000 0.00039 0.00039 2.06545 A20 2.10729 -0.00002 0.00000 -0.00051 -0.00051 2.10678 A21 1.74469 0.00002 0.00000 -0.00043 -0.00043 1.74426 A22 1.78281 -0.00003 0.00000 -0.00159 -0.00159 1.78121 A23 2.12571 0.00002 0.00000 -0.00050 -0.00050 2.12521 A24 2.11109 0.00000 0.00000 0.00009 0.00009 2.11119 A25 1.97832 0.00000 0.00000 0.00029 0.00029 1.97861 A26 1.42213 0.00004 0.00000 -0.00217 -0.00217 1.41996 A27 2.06488 0.00003 0.00000 0.00053 0.00053 2.06541 A28 2.10752 -0.00004 0.00000 -0.00070 -0.00071 2.10681 A29 2.09676 0.00001 0.00000 0.00016 0.00016 2.09692 A30 1.74401 0.00002 0.00000 0.00001 0.00001 1.74403 A31 1.78179 -0.00001 0.00000 -0.00049 -0.00049 1.78130 A32 2.12557 0.00001 0.00000 -0.00034 -0.00034 2.12524 A33 2.11129 0.00000 0.00000 -0.00004 -0.00004 2.11126 A34 1.97869 0.00001 0.00000 -0.00001 -0.00001 1.97868 D1 -2.71431 -0.00004 0.00000 -0.00028 -0.00028 -2.71459 D2 -0.00032 0.00000 0.00000 0.00021 0.00021 -0.00011 D3 1.78954 -0.00001 0.00000 -0.00082 -0.00081 1.78873 D4 2.24680 -0.00003 0.00000 -0.00128 -0.00128 2.24552 D5 0.00100 0.00000 0.00000 -0.00033 -0.00033 0.00067 D6 2.71499 0.00004 0.00000 0.00017 0.00017 2.71515 D7 -1.77834 0.00002 0.00000 -0.00086 -0.00086 -1.77920 D8 -1.32107 0.00001 0.00000 -0.00133 -0.00133 -1.32240 D9 1.78124 -0.00003 0.00000 -0.00060 -0.00060 1.78064 D10 -1.78796 0.00001 0.00000 -0.00010 -0.00010 -1.78806 D11 0.00190 0.00000 0.00000 -0.00113 -0.00113 0.00077 D12 0.45916 -0.00002 0.00000 -0.00160 -0.00160 0.45757 D13 1.32391 -0.00002 0.00000 -0.00019 -0.00019 1.32372 D14 -2.24529 0.00002 0.00000 0.00030 0.00031 -2.24498 D15 -0.45543 0.00001 0.00000 -0.00072 -0.00072 -0.45615 D16 0.00184 -0.00001 0.00000 -0.00119 -0.00119 0.00065 D17 -1.23813 0.00002 0.00000 0.00203 0.00203 -1.23610 D18 0.94125 0.00002 0.00000 0.00181 0.00181 0.94306 D19 3.05203 0.00002 0.00000 0.00164 0.00164 3.05368 D20 -1.05178 0.00001 0.00000 0.00143 0.00143 -1.05034 D21 0.90632 0.00003 0.00000 0.00182 0.00182 0.90813 D22 3.08569 0.00002 0.00000 0.00161 0.00161 3.08730 D23 -0.90939 -0.00002 0.00000 -0.00008 -0.00008 -0.90947 D24 -3.08918 -0.00001 0.00000 0.00057 0.00057 -3.08861 D25 -3.05465 -0.00001 0.00000 -0.00023 -0.00023 -3.05488 D26 1.04875 0.00000 0.00000 0.00041 0.00041 1.04916 D27 1.23543 -0.00001 0.00000 -0.00049 -0.00049 1.23494 D28 -0.94436 0.00000 0.00000 0.00016 0.00015 -0.94420 D29 0.87250 0.00002 0.00000 -0.00078 -0.00078 0.87172 D30 -1.91983 0.00000 0.00000 0.00139 0.00139 -1.91844 D31 2.74115 0.00003 0.00000 -0.00113 -0.00113 2.74002 D32 0.01336 -0.00003 0.00000 -0.00085 -0.00085 0.01251 D33 1.03948 0.00000 0.00000 0.00138 0.00138 1.04086 D34 -0.58273 0.00003 0.00000 -0.00114 -0.00114 -0.58387 D35 2.97267 -0.00003 0.00000 -0.00086 -0.00086 2.97180 D36 0.00164 -0.00001 0.00000 -0.00146 -0.00146 0.00017 D37 2.96428 -0.00001 0.00000 -0.00152 -0.00152 2.96276 D38 -2.96091 -0.00001 0.00000 -0.00143 -0.00143 -2.96234 D39 0.00173 -0.00001 0.00000 -0.00148 -0.00148 0.00025 D40 2.14198 -0.00002 0.00000 0.00061 0.00061 2.14259 D41 -1.38463 0.00003 0.00000 0.00033 0.00033 -1.38431 D42 -1.04021 0.00002 0.00000 -0.00018 -0.00018 -1.04039 D43 0.58233 -0.00004 0.00000 0.00156 0.00156 0.58388 D44 -2.97174 0.00002 0.00000 0.00044 0.00044 -2.97131 D45 1.91917 0.00002 0.00000 -0.00019 -0.00019 1.91898 D46 -2.74148 -0.00004 0.00000 0.00154 0.00154 -2.73993 D47 -0.01236 0.00002 0.00000 0.00042 0.00042 -0.01194 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.004530 0.001800 NO RMS Displacement 0.001085 0.001200 YES Predicted change in Energy=-2.689117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578060 -0.059170 -0.011371 2 1 0 -0.417622 -0.609711 0.907720 3 1 0 -1.091196 -0.620965 -0.781752 4 6 0 -0.592872 1.322525 -0.011570 5 1 0 -1.118504 1.872886 -0.781840 6 1 0 -0.444356 1.876535 0.907481 7 6 0 2.122855 1.366889 0.046412 8 1 0 2.695674 1.891038 0.810937 9 6 0 1.242228 2.061296 -0.757425 10 1 0 0.940115 1.687134 -1.730669 11 1 0 1.115595 3.130455 -0.650534 12 6 0 2.138607 -0.044185 0.047213 13 1 0 2.722859 -0.554520 0.812448 14 6 0 1.273973 -0.758985 -0.755983 15 1 0 0.963833 -0.392822 -1.729717 16 1 0 1.170845 -1.830495 -0.647634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083312 0.000000 3 H 1.082778 1.818830 0.000000 4 C 1.381775 2.146938 2.149107 0.000000 5 H 2.149080 3.083689 2.494001 1.082822 0.000000 6 H 2.146886 2.486389 3.083734 1.083346 1.818872 7 C 3.054820 3.332090 3.868791 2.716709 3.383555 8 H 3.898312 3.994462 4.815309 3.437188 4.133428 9 C 2.892477 3.558383 3.555276 2.114161 2.368365 10 H 2.882780 3.752338 3.217762 2.332014 2.274355 11 H 3.667520 4.332176 4.354342 2.568218 2.567084 12 C 2.717340 2.755830 3.384005 3.054887 3.869272 13 H 3.438040 3.142411 4.134357 3.898253 4.815613 14 C 2.115234 2.377327 2.369333 2.893431 3.556875 15 H 2.332696 2.985219 2.274606 2.884056 3.219943 16 H 2.569259 2.536271 2.568615 3.668353 4.355934 6 7 8 9 10 6 H 0.000000 7 C 2.755314 0.000000 8 H 3.141547 1.089657 0.000000 9 C 2.377102 1.379805 2.145053 0.000000 10 H 2.985376 2.158576 3.095695 1.085575 0.000000 11 H 2.536370 2.147201 2.483687 1.081925 1.811259 12 C 3.331805 1.411162 2.153761 2.425694 2.755851 13 H 3.993784 2.153748 2.445710 3.391057 3.830227 14 C 3.558894 2.425650 3.391031 2.820460 2.654237 15 H 3.753371 2.755821 3.830171 2.654346 2.080092 16 H 4.332358 3.407533 4.278123 3.893994 3.687806 11 12 13 14 15 11 H 0.000000 12 C 3.407601 0.000000 13 H 4.278161 1.089668 0.000000 14 C 3.894091 1.379730 2.145006 0.000000 15 H 3.687974 2.158500 3.095629 1.085550 0.000000 16 H 4.961258 2.147156 2.483686 1.081900 1.811259 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 1.454838 -0.694525 -0.253923 2 1 0 1.289739 -1.246711 -1.171200 3 1 0 1.980376 -1.251750 0.511398 4 6 0 1.458135 0.687246 -0.254252 5 1 0 1.986899 1.242242 0.510530 6 1 0 1.295752 1.239671 -1.171910 7 6 0 -1.258314 0.708963 -0.284865 8 1 0 -1.843157 1.228049 -1.043720 9 6 0 -0.375448 1.410970 0.509864 10 1 0 -0.060434 1.039685 1.480115 11 1 0 -0.258814 2.481108 0.401409 12 6 0 -1.262313 -0.702194 -0.285122 13 1 0 -1.849974 -1.217652 -1.044290 14 6 0 -0.383701 -1.409478 0.509511 15 1 0 -0.066825 -1.040398 1.479969 16 1 0 -0.272744 -2.480131 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993097 3.8661562 2.4556244 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 144.0478856086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction TS opti PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000031 0.000261 Ang= 0.03 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) = 0.112860264678 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000001513 0.000056550 0.000007727 2 1 -0.000010627 0.000002705 0.000001905 3 1 -0.000018711 0.000001966 0.000011248 4 6 -0.000023738 -0.000066432 0.000007296 5 1 -0.000025808 -0.000005807 0.000019192 6 1 -0.000015693 -0.000003352 -0.000001230 7 6 -0.000030815 0.000001638 -0.000029578 8 1 0.000002952 0.000002730 -0.000004974 9 6 0.000053308 -0.000013931 0.000017980 10 1 0.000034170 0.000009152 -0.000016503 11 1 0.000013619 0.000001369 0.000001412 12 6 -0.000023407 0.000016648 -0.000005038 13 1 0.000001247 -0.000001716 -0.000003214 14 6 0.000025526 0.000007264 0.000001306 15 1 0.000008847 -0.000005008 -0.000006701 16 1 0.000007617 -0.000003775 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066432 RMS 0.000019871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053923 RMS 0.000010328 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 --- -0.07701 0.00155 0.00785 0.00878 0.01025 Eigenvalues --- 0.01341 0.01466 0.01520 0.01654 0.01894 Eigenvalues --- 0.02106 0.02446 0.02648 0.02867 0.03352 Eigenvalues --- 0.03459 0.04148 0.04427 0.04748 0.05447 Eigenvalues --- 0.05860 0.06230 0.06614 0.08092 0.09237 Eigenvalues --- 0.10751 0.10969 0.12158 0.21741 0.22602 Eigenvalues --- 0.24982 0.26081 0.26442 0.27075 0.27220 Eigenvalues --- 0.27314 0.27688 0.27908 0.39824 0.60118 Eigenvalues --- 0.61508 0.67965 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 D34 1 -0.53541 -0.50198 0.21989 0.20521 -0.19390 A26 D31 D1 D6 R13 1 -0.18270 -0.17915 0.16191 -0.15593 -0.13904 RFO step: Lambda0=1.480172963D-08 Lambda=-1.39763292D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042741 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04716 0.00000 0.00000 0.00002 0.00002 2.04719 R2 2.04615 0.00000 0.00000 0.00002 0.00002 2.04618 R3 2.61118 -0.00005 0.00000 0.00000 0.00000 2.61117 R4 3.99721 0.00002 0.00000 -0.00079 -0.00079 3.99642 R5 4.40816 0.00001 0.00000 0.00023 0.00023 4.40838 R6 2.04624 -0.00001 0.00000 -0.00005 -0.00005 2.04619 R7 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04720 R8 3.99518 0.00003 0.00000 0.00098 0.00098 3.99616 R9 4.40687 0.00002 0.00000 0.00081 0.00081 4.40768 R10 4.29791 0.00002 0.00000 0.00100 0.00100 4.29890 R11 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R12 2.60745 -0.00005 0.00000 -0.00003 -0.00003 2.60742 R13 2.66671 -0.00002 0.00000 -0.00013 -0.00013 2.66658 R14 2.05144 0.00000 0.00000 -0.00004 -0.00004 2.05140 R15 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60731 -0.00002 0.00000 0.00007 0.00007 2.60739 R18 2.05139 0.00000 0.00000 0.00001 0.00001 2.05140 R19 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A1 1.99340 0.00000 0.00000 -0.00009 -0.00009 1.99331 A2 2.10584 -0.00001 0.00000 -0.00011 -0.00011 2.10573 A3 1.57165 0.00001 0.00000 0.00041 0.00041 1.57206 A4 2.04248 0.00000 0.00000 0.00048 0.00048 2.04295 A5 2.11021 0.00000 0.00000 -0.00005 -0.00005 2.11016 A6 1.56362 0.00001 0.00000 0.00029 0.00029 1.56390 A7 1.28172 0.00000 0.00000 0.00057 0.00057 1.28229 A8 1.91788 0.00000 0.00000 -0.00007 -0.00007 1.91782 A9 1.72137 0.00000 0.00000 -0.00035 -0.00035 1.72102 A10 2.11010 0.00000 0.00000 0.00002 0.00002 2.11013 A11 2.10571 0.00000 0.00000 0.00001 0.00001 2.10572 A12 1.91789 0.00000 0.00000 0.00008 0.00008 1.91797 A13 1.72076 0.00001 0.00000 0.00044 0.00044 1.72120 A14 1.99336 0.00000 0.00000 -0.00001 -0.00001 1.99335 A15 1.56358 0.00000 0.00000 0.00034 0.00034 1.56392 A16 1.57239 0.00000 0.00000 -0.00047 -0.00047 1.57192 A17 2.04351 0.00000 0.00000 -0.00064 -0.00064 2.04287 A18 2.09690 0.00000 0.00000 -0.00005 -0.00005 2.09685 A19 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A20 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A21 1.74426 0.00000 0.00000 -0.00018 -0.00018 1.74408 A22 1.78121 0.00001 0.00000 0.00029 0.00029 1.78151 A23 2.12521 0.00000 0.00000 0.00003 0.00003 2.12524 A24 2.11119 -0.00001 0.00000 -0.00005 -0.00005 2.11114 A25 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A26 1.41996 0.00001 0.00000 0.00030 0.00030 1.42026 A27 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A28 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A29 2.09692 0.00000 0.00000 -0.00006 -0.00006 2.09686 A30 1.74403 0.00000 0.00000 -0.00003 -0.00003 1.74399 A31 1.78130 0.00000 0.00000 0.00000 0.00000 1.78130 A32 2.12524 0.00000 0.00000 -0.00002 -0.00002 2.12522 A33 2.11126 0.00000 0.00000 -0.00009 -0.00009 2.11117 A34 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 D1 -2.71459 0.00001 0.00000 0.00004 0.00004 -2.71455 D2 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00003 D3 1.78873 0.00000 0.00000 -0.00046 -0.00046 1.78827 D4 2.24552 0.00000 0.00000 -0.00038 -0.00038 2.24514 D5 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D6 2.71515 -0.00001 0.00000 -0.00063 -0.00063 2.71452 D7 -1.77920 -0.00001 0.00000 -0.00117 -0.00117 -1.78037 D8 -1.32240 -0.00001 0.00000 -0.00109 -0.00109 -1.32349 D9 1.78064 0.00000 0.00000 -0.00038 -0.00038 1.78026 D10 -1.78806 -0.00001 0.00000 -0.00034 -0.00034 -1.78841 D11 0.00077 0.00000 0.00000 -0.00088 -0.00088 -0.00011 D12 0.45757 0.00000 0.00000 -0.00080 -0.00080 0.45676 D13 1.32372 0.00000 0.00000 -0.00021 -0.00021 1.32351 D14 -2.24498 0.00000 0.00000 -0.00017 -0.00017 -2.24515 D15 -0.45615 0.00000 0.00000 -0.00071 -0.00071 -0.45686 D16 0.00065 0.00000 0.00000 -0.00063 -0.00063 0.00001 D17 -1.23610 0.00000 0.00000 0.00074 0.00074 -1.23536 D18 0.94306 0.00000 0.00000 0.00063 0.00063 0.94370 D19 3.05368 0.00000 0.00000 0.00084 0.00084 3.05452 D20 -1.05034 0.00000 0.00000 0.00073 0.00073 -1.04962 D21 0.90813 -0.00001 0.00000 0.00079 0.00079 0.90892 D22 3.08730 -0.00001 0.00000 0.00067 0.00067 3.08797 D23 -0.90947 0.00000 0.00000 0.00077 0.00077 -0.90870 D24 -3.08861 0.00001 0.00000 0.00078 0.00078 -3.08783 D25 -3.05488 0.00000 0.00000 0.00058 0.00058 -3.05430 D26 1.04916 0.00000 0.00000 0.00059 0.00059 1.04975 D27 1.23494 0.00000 0.00000 0.00059 0.00059 1.23553 D28 -0.94420 0.00000 0.00000 0.00060 0.00060 -0.94360 D29 0.87172 0.00000 0.00000 -0.00056 -0.00056 0.87116 D30 -1.91844 -0.00001 0.00000 -0.00036 -0.00036 -1.91880 D31 2.74002 0.00000 0.00000 -0.00023 -0.00023 2.73979 D32 0.01251 0.00000 0.00000 -0.00015 -0.00015 0.01236 D33 1.04086 -0.00001 0.00000 -0.00026 -0.00026 1.04060 D34 -0.58387 0.00000 0.00000 -0.00013 -0.00013 -0.58400 D35 2.97180 0.00000 0.00000 -0.00005 -0.00005 2.97176 D36 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D37 2.96276 0.00000 0.00000 -0.00004 -0.00004 2.96272 D38 -2.96234 0.00000 0.00000 -0.00016 -0.00016 -2.96250 D39 0.00025 0.00000 0.00000 -0.00014 -0.00014 0.00011 D40 2.14259 -0.00001 0.00000 -0.00054 -0.00054 2.14205 D41 -1.38431 -0.00001 0.00000 -0.00062 -0.00062 -1.38493 D42 -1.04039 0.00000 0.00000 -0.00037 -0.00037 -1.04076 D43 0.58388 0.00000 0.00000 0.00020 0.00020 0.58408 D44 -2.97131 -0.00001 0.00000 -0.00030 -0.00030 -2.97161 D45 1.91898 0.00000 0.00000 -0.00034 -0.00034 1.91864 D46 -2.73993 0.00000 0.00000 0.00023 0.00023 -2.73971 D47 -0.01194 0.00000 0.00000 -0.00027 -0.00027 -0.01221 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001581 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-6.248115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1152 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,9) 2.1142 -DE/DX = 0.0 ! ! R9 R(4,10) 2.332 -DE/DX = 0.0 ! ! R10 R(5,10) 2.2744 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3798 -DE/DX = -0.0001 ! ! R13 R(7,12) 1.4112 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0819 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2135 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6559 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0488 -DE/DX = 0.0 ! ! A4 A(2,1,15) 117.0254 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9062 -DE/DX = 0.0 ! ! A6 A(3,1,14) 89.5887 -DE/DX = 0.0 ! ! A7 A(3,1,15) 73.4371 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8867 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6272 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.9001 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.6483 -DE/DX = 0.0 ! ! A12 A(1,4,9) 109.887 -DE/DX = 0.0 ! ! A13 A(1,4,10) 98.5921 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2112 -DE/DX = 0.0 ! ! A15 A(5,4,9) 89.5867 -DE/DX = 0.0 ! ! A16 A(6,4,9) 90.0913 -DE/DX = 0.0 ! ! A17 A(6,4,10) 117.0845 -DE/DX = 0.0 ! ! A18 A(8,7,9) 120.1437 -DE/DX = 0.0 ! ! A19 A(8,7,12) 118.3415 -DE/DX = 0.0 ! ! A20 A(9,7,12) 120.7097 -DE/DX = 0.0 ! ! A21 A(4,9,7) 99.9388 -DE/DX = 0.0 ! ! A22 A(4,9,11) 102.0559 -DE/DX = 0.0 ! ! A23 A(7,9,10) 121.7658 -DE/DX = 0.0 ! ! A24 A(7,9,11) 120.9621 -DE/DX = 0.0 ! ! A25 A(10,9,11) 113.3659 -DE/DX = 0.0 ! ! A26 A(5,10,9) 81.3576 -DE/DX = 0.0 ! ! A27 A(7,12,13) 118.3395 -DE/DX = 0.0 ! ! A28 A(7,12,14) 120.7114 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1447 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9253 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.061 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7671 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9662 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3698 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5344 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0061 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 102.4865 -DE/DX = 0.0 ! ! D4 D(2,1,4,10) 128.659 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0386 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5669 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -101.9405 -DE/DX = 0.0 ! ! D8 D(3,1,4,10) -75.768 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) 102.0232 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) -102.4485 -DE/DX = 0.0 ! ! D11 D(14,1,4,9) 0.044 -DE/DX = 0.0 ! ! D12 D(14,1,4,10) 26.2166 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 75.8438 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -128.628 -DE/DX = 0.0 ! ! D15 D(15,1,4,9) -26.1354 -DE/DX = 0.0 ! ! D16 D(15,1,4,10) 0.0371 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -70.8234 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 54.0335 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) 174.9628 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -60.1803 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) 52.0322 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) 176.8891 -DE/DX = 0.0 ! ! D23 D(1,4,9,7) -52.1087 -DE/DX = 0.0 ! ! D24 D(1,4,9,11) -176.9645 -DE/DX = 0.0 ! ! D25 D(5,4,9,7) -175.0319 -DE/DX = 0.0 ! ! D26 D(5,4,9,11) 60.1123 -DE/DX = 0.0 ! ! D27 D(6,4,9,7) 70.757 -DE/DX = 0.0 ! ! D28 D(6,4,9,11) -54.0988 -DE/DX = 0.0 ! ! D29 D(9,5,10,4) 49.946 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) -109.9184 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 156.9915 -DE/DX = 0.0 ! ! D32 D(8,7,9,11) 0.7166 -DE/DX = 0.0 ! ! D33 D(12,7,9,4) 59.6368 -DE/DX = 0.0 ! ! D34 D(12,7,9,10) -33.4533 -DE/DX = 0.0 ! ! D35 D(12,7,9,11) 170.2718 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 0.0099 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) 169.7538 -DE/DX = 0.0 ! ! D38 D(9,7,12,13) -169.7297 -DE/DX = 0.0 ! ! D39 D(9,7,12,14) 0.0142 -DE/DX = 0.0 ! ! D40 D(7,9,10,5) 122.7612 -DE/DX = 0.0 ! ! D41 D(11,9,10,5) -79.315 -DE/DX = 0.0 ! ! D42 D(7,12,14,1) -59.6098 -DE/DX = 0.0 ! ! D43 D(7,12,14,15) 33.4541 -DE/DX = 0.0 ! ! D44 D(7,12,14,16) -170.2432 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) 109.9495 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -156.9866 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.6839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578060 -0.059170 -0.011371 2 1 0 -0.417622 -0.609711 0.907720 3 1 0 -1.091196 -0.620965 -0.781752 4 6 0 -0.592872 1.322525 -0.011570 5 1 0 -1.118504 1.872886 -0.781840 6 1 0 -0.444356 1.876535 0.907481 7 6 0 2.122855 1.366889 0.046412 8 1 0 2.695674 1.891038 0.810937 9 6 0 1.242228 2.061296 -0.757425 10 1 0 0.940115 1.687134 -1.730669 11 1 0 1.115595 3.130455 -0.650534 12 6 0 2.138607 -0.044185 0.047213 13 1 0 2.722859 -0.554520 0.812448 14 6 0 1.273973 -0.758985 -0.755983 15 1 0 0.963833 -0.392822 -1.729717 16 1 0 1.170845 -1.830495 -0.647634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083312 0.000000 3 H 1.082778 1.818830 0.000000 4 C 1.381775 2.146938 2.149107 0.000000 5 H 2.149080 3.083689 2.494001 1.082822 0.000000 6 H 2.146886 2.486389 3.083734 1.083346 1.818872 7 C 3.054820 3.332090 3.868791 2.716709 3.383555 8 H 3.898312 3.994462 4.815309 3.437188 4.133428 9 C 2.892477 3.558383 3.555276 2.114161 2.368365 10 H 2.882780 3.752338 3.217762 2.332014 2.274355 11 H 3.667520 4.332176 4.354342 2.568218 2.567084 12 C 2.717340 2.755830 3.384005 3.054887 3.869272 13 H 3.438040 3.142411 4.134357 3.898253 4.815613 14 C 2.115234 2.377327 2.369333 2.893431 3.556875 15 H 2.332696 2.985219 2.274606 2.884056 3.219943 16 H 2.569259 2.536271 2.568615 3.668353 4.355934 6 7 8 9 10 6 H 0.000000 7 C 2.755314 0.000000 8 H 3.141547 1.089657 0.000000 9 C 2.377102 1.379805 2.145053 0.000000 10 H 2.985376 2.158576 3.095695 1.085575 0.000000 11 H 2.536370 2.147201 2.483687 1.081925 1.811259 12 C 3.331805 1.411162 2.153761 2.425694 2.755851 13 H 3.993784 2.153748 2.445710 3.391057 3.830227 14 C 3.558894 2.425650 3.391031 2.820460 2.654237 15 H 3.753371 2.755821 3.830171 2.654346 2.080092 16 H 4.332358 3.407533 4.278123 3.893994 3.687806 11 12 13 14 15 11 H 0.000000 12 C 3.407601 0.000000 13 H 4.278161 1.089668 0.000000 14 C 3.894091 1.379730 2.145006 0.000000 15 H 3.687974 2.158500 3.095629 1.085550 0.000000 16 H 4.961258 2.147156 2.483686 1.081900 1.811259 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 1.454838 -0.694525 -0.253923 2 1 0 1.289739 -1.246711 -1.171200 3 1 0 1.980376 -1.251750 0.511398 4 6 0 1.458135 0.687246 -0.254252 5 1 0 1.986899 1.242242 0.510530 6 1 0 1.295752 1.239671 -1.171910 7 6 0 -1.258314 0.708963 -0.284865 8 1 0 -1.843157 1.228049 -1.043720 9 6 0 -0.375448 1.410970 0.509864 10 1 0 -0.060434 1.039685 1.480115 11 1 0 -0.258814 2.481108 0.401409 12 6 0 -1.262313 -0.702194 -0.285122 13 1 0 -1.849974 -1.217652 -1.044290 14 6 0 -0.383701 -1.409478 0.509511 15 1 0 -0.066825 -1.040398 1.479969 16 1 0 -0.272744 -2.480131 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993097 3.8661562 2.4556244 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856125 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280290 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856134 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.153967 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850787 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153812 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862499 0.000000 0.000000 0.000000 14 C 0.000000 4.268564 0.000000 0.000000 15 H 0.000000 0.000000 0.850784 0.000000 16 H 0.000000 0.000000 0.000000 0.865324 Mulliken charges: 1 1 C -0.280405 2 H 0.143875 3 H 0.137450 4 C -0.280290 5 H 0.137463 6 H 0.143866 7 C -0.153967 8 H 0.137510 9 C -0.268392 10 H 0.149213 11 H 0.134662 12 C -0.153812 13 H 0.137501 14 C -0.268564 15 H 0.149216 16 H 0.134676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000920 4 C 0.001039 7 C -0.016458 9 C 0.015482 12 C -0.016311 14 C 0.015328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440478856086D+02 E-N=-2.461456163575D+02 KE=-2.102705046746D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C6H10|JH6415|06-Feb-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine ||Title Card Required||0,1|C,-0.5780602279,-0.0591702199,-0.0113712346 |H,-0.4176223794,-0.6097106417,0.9077201652|H,-1.0911963285,-0.6209651 564,-0.7817517488|C,-0.5928724107,1.3225248815,-0.0115697665|H,-1.1185 044653,1.8728859676,-0.7818399253|H,-0.4443560788,1.8765348905,0.90748 10944|C,2.1228551935,1.3668890075,0.0464120234|H,2.6956737635,1.891038 1451,0.8109368752|C,1.2422276405,2.061296338,-0.7574253142|H,0.9401145 103,1.6871344287,-1.7306689647|H,1.1155946149,3.1304551172,-0.65053363 7|C,2.1386071304,-0.044184949,0.0472132051|H,2.7228588039,-0.554520228 8,0.8124484283|C,1.2739731804,-0.7589845622,-0.755982678|H,0.963832942 1,-0.3928224615,-1.7297165789|H,1.1708454712,-1.8304946365,-0.64763394 37||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=8.934e-009|RM SF=1.987e-005|Dipole=-0.2085521,-0.0020134,-0.0602917|PG=C01 [X(C6H10) ]||@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:27:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction TS opti PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5780602279,-0.0591702199,-0.0113712346 H,0,-0.4176223794,-0.6097106417,0.9077201652 H,0,-1.0911963285,-0.6209651564,-0.7817517488 C,0,-0.5928724107,1.3225248815,-0.0115697665 H,0,-1.1185044653,1.8728859676,-0.7818399253 H,0,-0.4443560788,1.8765348905,0.9074810944 C,0,2.1228551935,1.3668890075,0.0464120234 H,0,2.6956737635,1.8910381451,0.8109368752 C,0,1.2422276405,2.061296338,-0.7574253142 H,0,0.9401145103,1.6871344287,-1.7306689647 H,0,1.1155946149,3.1304551172,-0.650533637 C,0,2.1386071304,-0.044184949,0.0472132051 H,0,2.7228588039,-0.5545202288,0.8124484283 C,0,1.2739731804,-0.7589845622,-0.755982678 H,0,0.9638329421,-0.3928224615,-1.7297165789 H,0,1.1708454712,-1.8304946365,-0.6476339437 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1152 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.1142 calculate D2E/DX2 analytically ! ! R9 R(4,10) 2.332 calculate D2E/DX2 analytically ! ! R10 R(5,10) 2.2744 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3798 calculate D2E/DX2 analytically ! ! R13 R(7,12) 1.4112 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3797 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0819 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2135 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6559 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 90.0488 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 117.0254 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.9062 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 89.5887 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 73.4371 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 109.8867 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 98.6272 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.9001 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.6483 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 109.887 calculate D2E/DX2 analytically ! ! A13 A(1,4,10) 98.5921 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 114.2112 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 89.5867 calculate D2E/DX2 analytically ! ! A16 A(6,4,9) 90.0913 calculate D2E/DX2 analytically ! ! A17 A(6,4,10) 117.0845 calculate D2E/DX2 analytically ! ! A18 A(8,7,9) 120.1437 calculate D2E/DX2 analytically ! ! A19 A(8,7,12) 118.3415 calculate D2E/DX2 analytically ! ! A20 A(9,7,12) 120.7097 calculate D2E/DX2 analytically ! ! A21 A(4,9,7) 99.9388 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 102.0559 calculate D2E/DX2 analytically ! ! A23 A(7,9,10) 121.7658 calculate D2E/DX2 analytically ! ! A24 A(7,9,11) 120.9621 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 113.3659 calculate D2E/DX2 analytically ! ! A26 A(5,10,9) 81.3576 calculate D2E/DX2 analytically ! ! A27 A(7,12,13) 118.3395 calculate D2E/DX2 analytically ! ! A28 A(7,12,14) 120.7114 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.1447 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 99.9253 calculate D2E/DX2 analytically ! ! A31 A(1,14,16) 102.061 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 121.7671 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.9662 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.3698 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.5344 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0061 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,9) 102.4865 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,10) 128.659 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0386 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 155.5669 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,9) -101.9405 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,10) -75.768 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,5) 102.0232 calculate D2E/DX2 analytically ! ! D10 D(14,1,4,6) -102.4485 calculate D2E/DX2 analytically ! ! D11 D(14,1,4,9) 0.044 calculate D2E/DX2 analytically ! ! D12 D(14,1,4,10) 26.2166 calculate D2E/DX2 analytically ! ! D13 D(15,1,4,5) 75.8438 calculate D2E/DX2 analytically ! ! D14 D(15,1,4,6) -128.628 calculate D2E/DX2 analytically ! ! D15 D(15,1,4,9) -26.1354 calculate D2E/DX2 analytically ! ! D16 D(15,1,4,10) 0.0371 calculate D2E/DX2 analytically ! ! D17 D(2,1,14,12) -70.8234 calculate D2E/DX2 analytically ! ! D18 D(2,1,14,16) 54.0335 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,12) 174.9628 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -60.1803 calculate D2E/DX2 analytically ! ! D21 D(4,1,14,12) 52.0322 calculate D2E/DX2 analytically ! ! D22 D(4,1,14,16) 176.8891 calculate D2E/DX2 analytically ! ! D23 D(1,4,9,7) -52.1087 calculate D2E/DX2 analytically ! ! D24 D(1,4,9,11) -176.9645 calculate D2E/DX2 analytically ! ! D25 D(5,4,9,7) -175.0319 calculate D2E/DX2 analytically ! ! D26 D(5,4,9,11) 60.1123 calculate D2E/DX2 analytically ! ! D27 D(6,4,9,7) 70.757 calculate D2E/DX2 analytically ! ! D28 D(6,4,9,11) -54.0988 calculate D2E/DX2 analytically ! ! D29 D(9,5,10,4) 49.946 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,4) -109.9184 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,10) 156.9915 calculate D2E/DX2 analytically ! ! D32 D(8,7,9,11) 0.7166 calculate D2E/DX2 analytically ! ! D33 D(12,7,9,4) 59.6368 calculate D2E/DX2 analytically ! ! D34 D(12,7,9,10) -33.4533 calculate D2E/DX2 analytically ! ! D35 D(12,7,9,11) 170.2718 calculate D2E/DX2 analytically ! ! D36 D(8,7,12,13) 0.0099 calculate D2E/DX2 analytically ! ! D37 D(8,7,12,14) 169.7538 calculate D2E/DX2 analytically ! ! D38 D(9,7,12,13) -169.7297 calculate D2E/DX2 analytically ! ! D39 D(9,7,12,14) 0.0142 calculate D2E/DX2 analytically ! ! D40 D(7,9,10,5) 122.7612 calculate D2E/DX2 analytically ! ! D41 D(11,9,10,5) -79.315 calculate D2E/DX2 analytically ! ! D42 D(7,12,14,1) -59.6098 calculate D2E/DX2 analytically ! ! D43 D(7,12,14,15) 33.4541 calculate D2E/DX2 analytically ! ! D44 D(7,12,14,16) -170.2432 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,1) 109.9495 calculate D2E/DX2 analytically ! ! D46 D(13,12,14,15) -156.9866 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,16) -0.6839 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 -0.578060 -0.059170 -0.011371 2 1 0 -0.417622 -0.609711 0.907720 3 1 0 -1.091196 -0.620965 -0.781752 4 6 0 -0.592872 1.322525 -0.011570 5 1 0 -1.118504 1.872886 -0.781840 6 1 0 -0.444356 1.876535 0.907481 7 6 0 2.122855 1.366889 0.046412 8 1 0 2.695674 1.891038 0.810937 9 6 0 1.242228 2.061296 -0.757425 10 1 0 0.940115 1.687134 -1.730669 11 1 0 1.115595 3.130455 -0.650534 12 6 0 2.138607 -0.044185 0.047213 13 1 0 2.722859 -0.554520 0.812448 14 6 0 1.273973 -0.758985 -0.755983 15 1 0 0.963833 -0.392822 -1.729717 16 1 0 1.170845 -1.830495 -0.647634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083312 0.000000 3 H 1.082778 1.818830 0.000000 4 C 1.381775 2.146938 2.149107 0.000000 5 H 2.149080 3.083689 2.494001 1.082822 0.000000 6 H 2.146886 2.486389 3.083734 1.083346 1.818872 7 C 3.054820 3.332090 3.868791 2.716709 3.383555 8 H 3.898312 3.994462 4.815309 3.437188 4.133428 9 C 2.892477 3.558383 3.555276 2.114161 2.368365 10 H 2.882780 3.752338 3.217762 2.332014 2.274355 11 H 3.667520 4.332176 4.354342 2.568218 2.567084 12 C 2.717340 2.755830 3.384005 3.054887 3.869272 13 H 3.438040 3.142411 4.134357 3.898253 4.815613 14 C 2.115234 2.377327 2.369333 2.893431 3.556875 15 H 2.332696 2.985219 2.274606 2.884056 3.219943 16 H 2.569259 2.536271 2.568615 3.668353 4.355934 6 7 8 9 10 6 H 0.000000 7 C 2.755314 0.000000 8 H 3.141547 1.089657 0.000000 9 C 2.377102 1.379805 2.145053 0.000000 10 H 2.985376 2.158576 3.095695 1.085575 0.000000 11 H 2.536370 2.147201 2.483687 1.081925 1.811259 12 C 3.331805 1.411162 2.153761 2.425694 2.755851 13 H 3.993784 2.153748 2.445710 3.391057 3.830227 14 C 3.558894 2.425650 3.391031 2.820460 2.654237 15 H 3.753371 2.755821 3.830171 2.654346 2.080092 16 H 4.332358 3.407533 4.278123 3.893994 3.687806 11 12 13 14 15 11 H 0.000000 12 C 3.407601 0.000000 13 H 4.278161 1.089668 0.000000 14 C 3.894091 1.379730 2.145006 0.000000 15 H 3.687974 2.158500 3.095629 1.085550 0.000000 16 H 4.961258 2.147156 2.483686 1.081900 1.811259 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 1.454838 -0.694525 -0.253923 2 1 0 1.289739 -1.246711 -1.171200 3 1 0 1.980376 -1.251750 0.511398 4 6 0 1.458135 0.687246 -0.254252 5 1 0 1.986899 1.242242 0.510530 6 1 0 1.295752 1.239671 -1.171910 7 6 0 -1.258314 0.708963 -0.284865 8 1 0 -1.843157 1.228049 -1.043720 9 6 0 -0.375448 1.410970 0.509864 10 1 0 -0.060434 1.039685 1.480115 11 1 0 -0.258814 2.481108 0.401409 12 6 0 -1.262313 -0.702194 -0.285122 13 1 0 -1.849974 -1.217652 -1.044290 14 6 0 -0.383701 -1.409478 0.509511 15 1 0 -0.066825 -1.040398 1.479969 16 1 0 -0.272744 -2.480131 0.400421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993097 3.8661562 2.4556244 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 144.0478856086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 1\DA reaction TS opti PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860264678 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.54D-07 Max=2.12D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.56D-08 Max=7.64D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.57D-08 Max=1.75D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75186 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58828 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856125 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862550 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280290 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862537 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856134 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 4.153967 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850787 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865338 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153812 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 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862499 0.000000 0.000000 0.000000 14 C 0.000000 4.268564 0.000000 0.000000 15 H 0.000000 0.000000 0.850784 0.000000 16 H 0.000000 0.000000 0.000000 0.865323 Mulliken charges: 1 1 C -0.280405 2 H 0.143875 3 H 0.137450 4 C -0.280290 5 H 0.137463 6 H 0.143866 7 C -0.153967 8 H 0.137510 9 C -0.268392 10 H 0.149213 11 H 0.134662 12 C -0.153812 13 H 0.137501 14 C -0.268564 15 H 0.149216 16 H 0.134677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000920 4 C 0.001039 7 C -0.016458 9 C 0.015482 12 C -0.016311 14 C 0.015328 APT charges: 1 1 C -0.303846 2 H 0.135752 3 H 0.150690 4 C -0.303747 5 H 0.150722 6 H 0.135724 7 C -0.194618 8 H 0.154319 9 C -0.219615 10 H 0.122211 11 H 0.154970 12 C -0.194096 13 H 0.154249 14 C -0.219980 15 H 0.122251 16 H 0.154938 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017404 4 C -0.017301 7 C -0.040300 9 C 0.057566 12 C -0.039847 14 C 0.057210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0006 Z= 0.1479 Tot= 0.5518 N-N= 1.440478856086D+02 E-N=-2.461456163595D+02 KE=-2.102705046585D+01 Exact polarizability: 62.757 0.012 67.153 6.719 -0.021 33.556 Approx polarizability: 52.475 0.014 60.148 7.648 -0.024 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 --- -948.3446 -3.8573 -2.7931 -0.1038 -0.0060 1.0131 Low frequencies --- 6.1384 145.1478 200.6569 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5158158 4.8983914 3.6319433 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 -- -948.3446 145.1476 200.6569 Red. masses -- 6.8319 2.0453 4.7255 Frc consts -- 3.6201 0.0254 0.1121 IR Inten -- 15.7471 0.5775 2.1959 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 0.20 -0.21 0.30 -0.17 0.30 -0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 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 -0.02 0.28 -0.37 0.09 0.09 0.12 6 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 7 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 8 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 9 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 10 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.11 -0.01 11 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.25 -0.14 -0.10 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 -- 272.3323 355.0787 406.9127 Red. masses -- 2.6567 2.7482 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4123 0.6347 1.2533 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 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 3 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 4 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 5 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 6 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 7 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 8 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 9 6 0.03 0.07 -0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 10 1 0.13 0.22 -0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 11 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 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 -- 467.5982 592.4345 662.0537 Red. masses -- 3.6324 2.3565 1.0869 Frc consts -- 0.4679 0.4873 0.2807 IR Inten -- 3.5630 3.2303 5.9831 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 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 3 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 4 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 6 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 7 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 8 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 9 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 10 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 11 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 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 -- 712.9804 796.8531 863.1875 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.8050 0.0029 9.0526 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 0.01 -0.02 0.02 0.03 0.02 -0.03 0.05 0.42 -0.26 3 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 4 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 5 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 -0.21 0.42 -0.16 6 1 0.01 0.02 0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 7 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 8 1 -0.28 0.03 0.25 -0.05 -0.01 0.06 -0.03 0.00 0.03 9 6 0.01 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 10 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 11 1 -0.31 0.10 0.31 -0.41 0.11 0.33 0.00 0.00 0.00 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 0.01 13 14 15 A A A Frequencies -- 898.0786 924.2356 927.1371 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8468 26.8031 0.8784 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 -0.24 0.01 0.07 0.09 0.02 -0.03 0.46 0.02 -0.13 3 1 -0.21 -0.03 0.10 0.07 -0.02 -0.05 -0.45 -0.02 0.25 4 6 -0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 0.05 5 1 -0.21 0.03 0.10 0.07 0.02 -0.05 0.45 -0.03 -0.25 6 1 -0.23 -0.01 0.07 0.09 -0.02 -0.03 -0.46 0.02 0.13 7 6 -0.01 0.04 0.04 -0.04 -0.02 0.04 -0.01 0.00 -0.01 8 1 0.20 -0.06 -0.19 0.33 -0.02 -0.27 0.00 -0.02 -0.03 9 6 0.03 0.01 -0.05 0.01 -0.04 -0.01 0.00 0.00 0.00 10 1 0.27 -0.26 -0.21 0.27 0.11 -0.05 0.05 0.01 -0.02 11 1 0.32 -0.02 0.06 -0.45 0.03 0.03 -0.01 0.00 -0.02 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 -0.02 0.03 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7009 973.5512 1035.6375 Red. masses -- 1.3240 1.4214 1.1319 Frc consts -- 0.7110 0.7938 0.7153 IR Inten -- 5.4507 2.0741 0.7622 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 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 3 1 0.21 0.02 -0.11 0.00 0.02 0.01 0.28 0.05 -0.16 4 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 5 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 6 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 7 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 8 1 0.10 -0.11 -0.17 -0.48 0.04 0.42 0.03 0.07 0.00 9 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 10 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 11 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 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 -0.19 -0.07 0.27 19 20 21 A A A Frequencies -- 1047.8404 1092.2794 1092.7647 Red. masses -- 1.4823 1.2260 1.3165 Frc consts -- 0.9589 0.8618 0.9262 IR Inten -- 10.1566 98.8828 14.7021 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.07 0.01 -0.03 -0.07 -0.01 0.01 2 1 -0.20 -0.04 0.06 -0.46 -0.08 0.12 0.19 -0.02 -0.03 3 1 -0.13 -0.01 0.08 -0.37 -0.10 0.19 0.14 0.06 -0.07 4 6 -0.03 0.00 0.01 0.01 0.00 -0.01 0.10 -0.01 -0.03 5 1 0.13 -0.02 -0.08 -0.20 0.04 0.11 -0.35 0.11 0.18 6 1 0.20 -0.04 -0.05 -0.23 0.08 0.08 -0.45 0.04 0.10 7 6 -0.01 0.06 -0.07 0.01 -0.02 0.02 -0.01 0.01 0.01 8 1 -0.04 0.20 0.06 0.00 -0.08 -0.02 0.00 0.05 0.03 9 6 -0.01 -0.10 0.04 0.03 -0.01 -0.03 0.08 -0.04 -0.05 10 1 0.15 0.31 0.10 -0.21 0.00 0.06 -0.42 0.15 0.18 11 1 -0.39 -0.05 -0.28 -0.13 0.03 0.11 -0.39 0.04 0.14 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 0.03 0.01 0.00 0.09 -0.04 14 6 0.01 -0.10 -0.04 0.07 0.03 -0.06 -0.04 -0.03 0.02 15 1 -0.15 0.31 -0.10 -0.42 -0.09 0.15 0.19 0.11 -0.10 16 1 0.39 -0.05 0.28 -0.34 -0.05 0.17 0.21 0.01 -0.04 22 23 24 A A A Frequencies -- 1132.4429 1176.4180 1247.8381 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3247 3.2339 0.8774 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 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 3 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 6 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 7 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 8 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.22 9 6 0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 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 -- 1298.0628 1306.1335 1324.1713 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1899 0.3204 23.8621 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 0.00 -0.07 0.00 2 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 -0.15 0.41 -0.26 3 1 -0.03 0.00 0.02 0.08 0.43 0.23 0.07 0.39 0.29 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 -0.03 0.00 0.02 0.08 -0.43 0.23 -0.07 0.39 -0.28 6 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 0.15 0.41 0.26 7 6 -0.04 0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 8 1 -0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 -0.01 0.00 9 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.19 0.42 0.12 -0.04 0.02 0.01 -0.01 0.02 0.01 11 1 0.16 0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 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 -0.02 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2303 1388.6727 1443.9090 Red. masses -- 1.1035 2.1695 3.9003 Frc consts -- 1.1470 2.4649 4.7910 IR Inten -- 9.6850 15.5485 1.3738 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 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 3 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.25 0.03 5 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 7 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 8 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 9 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 10 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 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 -- 1605.7945 1609.7103 2704.6756 Red. masses -- 8.9491 7.0484 1.0872 Frc consts -- 13.5959 10.7607 4.6859 IR Inten -- 1.6010 0.1675 0.7464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 -0.01 -0.01 -0.02 0.01 -0.02 0.00 -0.05 2 1 0.08 0.00 0.19 0.00 0.02 -0.02 0.06 0.26 0.39 3 1 -0.11 0.00 -0.18 0.06 0.03 -0.01 0.24 -0.27 0.33 4 6 0.01 -0.39 -0.01 0.01 0.00 -0.01 0.02 0.00 0.05 5 1 -0.11 0.01 -0.18 -0.05 0.03 0.02 -0.24 -0.27 -0.33 6 1 0.08 0.00 0.19 0.00 0.02 0.01 -0.06 0.26 -0.39 7 6 -0.15 -0.35 -0.13 -0.25 -0.20 -0.23 0.00 0.00 0.00 8 1 0.01 -0.02 -0.07 0.08 0.37 0.01 -0.02 0.02 -0.03 9 6 0.12 0.15 0.13 0.20 0.18 0.20 0.00 0.01 -0.01 10 1 0.12 -0.14 0.02 0.09 -0.16 0.09 0.05 -0.05 0.14 11 1 0.05 0.10 0.04 -0.02 0.16 -0.09 -0.01 -0.09 0.00 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 0.11 -0.14 0.12 -0.20 0.19 -0.21 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 -- 2708.6855 2711.7396 2735.8012 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4556 10.0049 86.9914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 -0.06 2 1 0.00 0.02 0.02 -0.02 -0.07 -0.10 0.06 0.27 0.39 3 1 0.03 -0.04 0.04 -0.06 0.07 -0.09 0.24 -0.29 0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 5 1 0.03 0.03 0.04 0.06 0.07 0.09 0.24 0.29 0.34 6 1 0.00 -0.01 0.02 0.01 -0.07 0.10 0.06 -0.27 0.39 7 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 8 1 0.09 -0.08 0.11 -0.11 0.10 -0.13 -0.02 0.02 -0.02 9 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 10 1 -0.18 0.17 -0.53 0.16 -0.16 0.48 0.01 -0.01 0.03 11 1 0.05 0.36 -0.01 -0.05 -0.36 0.01 -0.01 -0.06 0.00 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 -- 2752.0852 2758.4154 2762.5846 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8412 90.5697 28.0853 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 0.02 0.04 0.07 0.21 0.35 0.04 0.13 0.22 3 1 -0.01 0.01 -0.02 -0.19 0.19 -0.28 -0.11 0.12 -0.16 4 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.00 5 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 0.11 0.12 0.16 6 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 7 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 -0.02 0.02 -0.03 9 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.03 0.02 10 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 -0.10 0.13 -0.32 11 1 0.02 0.16 -0.01 0.04 0.28 -0.03 -0.06 -0.50 0.05 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 -- 2763.7472 2771.6648 2774.1153 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.2832 24.7106 141.1152 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 0.03 0.10 0.17 -0.04 -0.11 -0.19 0.07 0.22 0.37 3 1 -0.07 0.07 -0.11 0.12 -0.12 0.18 -0.21 0.22 -0.31 4 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 1 -0.07 -0.07 -0.10 0.13 0.13 0.18 0.21 0.22 0.30 6 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 7 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 10 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.18 11 1 0.01 0.09 -0.01 0.06 0.51 -0.05 0.03 0.25 -0.03 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 -0.05 -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 0.11 0.29 -0.06 -0.07 -0.19 16 1 0.01 -0.10 -0.02 0.06 -0.51 -0.05 -0.03 0.27 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 410.23281 466.80504 734.94188 X 0.99964 0.00112 0.02687 Y -0.00111 1.00000 -0.00008 Z -0.02687 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39931 3.86616 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.0 (Joules/Mol) 81.09440 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.70 391.83 510.88 585.46 (Kelvin) 672.77 852.38 952.55 1025.82 1146.49 1241.93 1292.13 1329.77 1333.94 1373.60 1400.72 1490.05 1507.61 1571.54 1572.24 1629.33 1692.60 1795.36 1867.62 1879.23 1905.18 1911.02 1997.99 2077.46 2310.38 2316.01 3891.42 3897.19 3901.58 3936.20 3959.63 3968.74 3974.74 3976.41 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 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 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128749D-45 -45.890256 -105.666220 Total V=0 0.356682D+14 13.552281 31.205281 Vib (Bot) 0.328013D-58 -58.484109 -134.664638 Vib (Bot) 1 0.139891D+01 0.145790 0.335694 Vib (Bot) 2 0.993463D+00 -0.002848 -0.006558 Vib (Bot) 3 0.708807D+00 -0.149472 -0.344172 Vib (Bot) 4 0.517881D+00 -0.285770 -0.658010 Vib (Bot) 5 0.435794D+00 -0.360719 -0.830587 Vib (Bot) 6 0.361454D+00 -0.441947 -1.017621 Vib (Bot) 7 0.254004D+00 -0.595160 -1.370407 Vib (V=0) 0.908716D+01 0.958428 2.206862 Vib (V=0) 1 0.198558D+01 0.297888 0.685912 Vib (V=0) 2 0.161219D+01 0.207417 0.477594 Vib (V=0) 3 0.136741D+01 0.135900 0.312921 Vib (V=0) 4 0.121986D+01 0.086311 0.198737 Vib (V=0) 5 0.116326D+01 0.065677 0.151228 Vib (V=0) 6 0.111697D+01 0.048041 0.110617 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001514 0.000056551 0.000007726 2 1 -0.000010627 0.000002705 0.000001905 3 1 -0.000018710 0.000001966 0.000011247 4 6 -0.000023740 -0.000066432 0.000007296 5 1 -0.000025808 -0.000005806 0.000019193 6 1 -0.000015694 -0.000003353 -0.000001230 7 6 -0.000030819 0.000001638 -0.000029573 8 1 0.000002951 0.000002730 -0.000004974 9 6 0.000053311 -0.000013930 0.000017978 10 1 0.000034170 0.000009153 -0.000016503 11 1 0.000013620 0.000001370 0.000001412 12 6 -0.000023408 0.000016647 -0.000005040 13 1 0.000001248 -0.000001716 -0.000003214 14 6 0.000025527 0.000007264 0.000001306 15 1 0.000008846 -0.000005009 -0.000006700 16 1 0.000007618 -0.000003775 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066432 RMS 0.000019872 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053923 RMS 0.000010328 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 --- -0.09066 0.00167 0.00613 0.00757 0.01017 Eigenvalues --- 0.01227 0.01519 0.01647 0.01866 0.02038 Eigenvalues --- 0.02118 0.02496 0.02570 0.02887 0.03173 Eigenvalues --- 0.03906 0.04339 0.04542 0.04731 0.05583 Eigenvalues --- 0.06034 0.06110 0.06926 0.08345 0.09930 Eigenvalues --- 0.10826 0.10935 0.12413 0.21565 0.22360 Eigenvalues --- 0.24864 0.26005 0.26486 0.26990 0.27079 Eigenvalues --- 0.27204 0.27700 0.27824 0.39968 0.54353 Eigenvalues --- 0.55793 0.63915 Eigenvectors required to have negative eigenvalues: R4 R8 D43 D46 A26 1 -0.57048 -0.51327 0.21232 0.19371 -0.17085 D34 R13 R3 D31 R9 1 -0.16623 -0.15523 0.15259 -0.14906 -0.13923 Angle between quadratic step and forces= 70.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042309 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 R2 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R3 2.61118 -0.00005 0.00000 -0.00003 -0.00003 2.61114 R4 3.99721 0.00002 0.00000 -0.00095 -0.00095 3.99626 R5 4.40816 0.00001 0.00000 0.00023 0.00023 4.40839 R6 2.04624 -0.00001 0.00000 -0.00005 -0.00005 2.04619 R7 2.04723 0.00000 0.00000 -0.00003 -0.00003 2.04720 R8 3.99518 0.00003 0.00000 0.00107 0.00107 3.99626 R9 4.40687 0.00002 0.00000 0.00151 0.00151 4.40838 R10 4.29791 0.00002 0.00000 0.00196 0.00196 4.29987 R11 2.05915 0.00000 0.00000 0.00002 0.00002 2.05918 R12 2.60745 -0.00005 0.00000 -0.00007 -0.00007 2.60738 R13 2.66671 -0.00002 0.00000 -0.00010 -0.00010 2.66661 R14 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R15 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.60731 -0.00002 0.00000 0.00007 0.00007 2.60738 R18 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R19 2.04450 0.00000 0.00000 0.00004 0.00004 2.04454 A1 1.99340 0.00000 0.00000 -0.00015 -0.00015 1.99325 A2 2.10584 -0.00001 0.00000 -0.00010 -0.00010 2.10574 A3 1.57165 0.00001 0.00000 0.00044 0.00044 1.57208 A4 2.04248 0.00000 0.00000 0.00048 0.00048 2.04296 A5 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A6 1.56362 0.00001 0.00000 0.00039 0.00039 1.56401 A7 1.28172 0.00000 0.00000 0.00063 0.00063 1.28235 A8 1.91788 0.00000 0.00000 0.00001 0.00001 1.91790 A9 1.72137 0.00000 0.00000 -0.00024 -0.00024 1.72113 A10 2.11010 0.00000 0.00000 0.00002 0.00002 2.11013 A11 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A12 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A13 1.72076 0.00001 0.00000 0.00037 0.00037 1.72113 A14 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A15 1.56358 0.00000 0.00000 0.00042 0.00042 1.56401 A16 1.57239 0.00000 0.00000 -0.00030 -0.00030 1.57209 A17 2.04351 0.00000 0.00000 -0.00054 -0.00054 2.04297 A18 2.09690 0.00000 0.00000 -0.00005 -0.00005 2.09686 A19 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A20 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A21 1.74426 0.00000 0.00000 -0.00025 -0.00025 1.74401 A22 1.78121 0.00001 0.00000 0.00013 0.00013 1.78134 A23 2.12521 0.00000 0.00000 -0.00001 -0.00001 2.12521 A24 2.11119 -0.00001 0.00000 -0.00006 -0.00006 2.11113 A25 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A26 1.41996 0.00001 0.00000 -0.00001 -0.00001 1.41994 A27 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A28 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A29 2.09692 0.00000 0.00000 -0.00007 -0.00007 2.09686 A30 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A31 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A32 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12521 A33 2.11126 0.00000 0.00000 -0.00013 -0.00013 2.11113 A34 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 D1 -2.71459 0.00001 0.00000 0.00030 0.00030 -2.71429 D2 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D3 1.78873 0.00000 0.00000 -0.00026 -0.00026 1.78847 D4 2.24552 0.00000 0.00000 -0.00028 -0.00028 2.24525 D5 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D6 2.71515 -0.00001 0.00000 -0.00086 -0.00086 2.71429 D7 -1.77920 -0.00001 0.00000 -0.00123 -0.00123 -1.78043 D8 -1.32240 -0.00001 0.00000 -0.00125 -0.00125 -1.32365 D9 1.78064 0.00000 0.00000 -0.00021 -0.00021 1.78043 D10 -1.78806 -0.00001 0.00000 -0.00040 -0.00040 -1.78847 D11 0.00077 0.00000 0.00000 -0.00077 -0.00077 0.00000 D12 0.45757 0.00000 0.00000 -0.00078 -0.00078 0.45678 D13 1.32372 0.00000 0.00000 -0.00007 -0.00007 1.32365 D14 -2.24498 0.00000 0.00000 -0.00026 -0.00026 -2.24525 D15 -0.45615 0.00000 0.00000 -0.00063 -0.00063 -0.45678 D16 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D17 -1.23610 0.00000 0.00000 0.00061 0.00061 -1.23549 D18 0.94306 0.00000 0.00000 0.00047 0.00047 0.94354 D19 3.05368 0.00000 0.00000 0.00077 0.00077 3.05444 D20 -1.05034 0.00000 0.00000 0.00063 0.00063 -1.04971 D21 0.90813 -0.00001 0.00000 0.00069 0.00069 0.90882 D22 3.08730 -0.00001 0.00000 0.00055 0.00055 3.08785 D23 -0.90947 0.00000 0.00000 0.00064 0.00064 -0.90882 D24 -3.08861 0.00001 0.00000 0.00076 0.00076 -3.08786 D25 -3.05488 0.00000 0.00000 0.00043 0.00043 -3.05445 D26 1.04916 0.00000 0.00000 0.00055 0.00055 1.04971 D27 1.23494 0.00000 0.00000 0.00055 0.00055 1.23549 D28 -0.94420 0.00000 0.00000 0.00066 0.00066 -0.94354 D29 0.87172 0.00000 0.00000 -0.00059 -0.00059 0.87113 D30 -1.91844 -0.00001 0.00000 -0.00028 -0.00028 -1.91871 D31 2.74002 0.00000 0.00000 -0.00049 -0.00049 2.73953 D32 0.01251 0.00000 0.00000 -0.00032 -0.00032 0.01219 D33 1.04086 -0.00001 0.00000 -0.00017 -0.00017 1.04069 D34 -0.58387 0.00000 0.00000 -0.00038 -0.00038 -0.58425 D35 2.97180 0.00000 0.00000 -0.00021 -0.00021 2.97160 D36 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D37 2.96276 0.00000 0.00000 -0.00015 -0.00015 2.96262 D38 -2.96234 0.00000 0.00000 -0.00027 -0.00027 -2.96261 D39 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D40 2.14259 -0.00001 0.00000 -0.00045 -0.00045 2.14214 D41 -1.38431 -0.00001 0.00000 -0.00062 -0.00062 -1.38493 D42 -1.04039 0.00000 0.00000 -0.00030 -0.00030 -1.04069 D43 0.58388 0.00000 0.00000 0.00037 0.00037 0.58425 D44 -2.97131 -0.00001 0.00000 -0.00029 -0.00029 -2.97159 D45 1.91898 0.00000 0.00000 -0.00027 -0.00027 1.91872 D46 -2.73993 0.00000 0.00000 0.00040 0.00040 -2.73953 D47 -0.01194 0.00000 0.00000 -0.00025 -0.00025 -0.01219 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001552 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-8.492390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1152 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,9) 2.1142 -DE/DX = 0.0 ! ! R9 R(4,10) 2.332 -DE/DX = 0.0 ! ! R10 R(5,10) 2.2744 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3798 -DE/DX = -0.0001 ! ! R13 R(7,12) 1.4112 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0819 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0897 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3797 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0856 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0819 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2135 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6559 -DE/DX = 0.0 ! ! A3 A(2,1,14) 90.0488 -DE/DX = 0.0 ! ! A4 A(2,1,15) 117.0254 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.9062 -DE/DX = 0.0 ! ! A6 A(3,1,14) 89.5887 -DE/DX = 0.0 ! ! A7 A(3,1,15) 73.4371 -DE/DX = 0.0 ! ! A8 A(4,1,14) 109.8867 -DE/DX = 0.0 ! ! A9 A(4,1,15) 98.6272 -DE/DX = 0.0 ! ! A10 A(1,4,5) 120.9001 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.6483 -DE/DX = 0.0 ! ! A12 A(1,4,9) 109.887 -DE/DX = 0.0 ! ! A13 A(1,4,10) 98.5921 -DE/DX = 0.0 ! ! A14 A(5,4,6) 114.2112 -DE/DX = 0.0 ! ! A15 A(5,4,9) 89.5867 -DE/DX = 0.0 ! ! A16 A(6,4,9) 90.0913 -DE/DX = 0.0 ! ! A17 A(6,4,10) 117.0845 -DE/DX = 0.0 ! ! A18 A(8,7,9) 120.1437 -DE/DX = 0.0 ! ! A19 A(8,7,12) 118.3415 -DE/DX = 0.0 ! ! A20 A(9,7,12) 120.7097 -DE/DX = 0.0 ! ! A21 A(4,9,7) 99.9388 -DE/DX = 0.0 ! ! A22 A(4,9,11) 102.0559 -DE/DX = 0.0 ! ! A23 A(7,9,10) 121.7658 -DE/DX = 0.0 ! ! A24 A(7,9,11) 120.9621 -DE/DX = 0.0 ! ! A25 A(10,9,11) 113.3659 -DE/DX = 0.0 ! ! A26 A(5,10,9) 81.3576 -DE/DX = 0.0 ! ! A27 A(7,12,13) 118.3395 -DE/DX = 0.0 ! ! A28 A(7,12,14) 120.7114 -DE/DX = 0.0 ! ! A29 A(13,12,14) 120.1447 -DE/DX = 0.0 ! ! A30 A(1,14,12) 99.9253 -DE/DX = 0.0 ! ! A31 A(1,14,16) 102.061 -DE/DX = 0.0 ! ! A32 A(12,14,15) 121.7671 -DE/DX = 0.0 ! ! A33 A(12,14,16) 120.9662 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.3698 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.5344 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0061 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 102.4865 -DE/DX = 0.0 ! ! D4 D(2,1,4,10) 128.659 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.0386 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 155.5669 -DE/DX = 0.0 ! ! D7 D(3,1,4,9) -101.9405 -DE/DX = 0.0 ! ! D8 D(3,1,4,10) -75.768 -DE/DX = 0.0 ! ! D9 D(14,1,4,5) 102.0232 -DE/DX = 0.0 ! ! D10 D(14,1,4,6) -102.4485 -DE/DX = 0.0 ! ! D11 D(14,1,4,9) 0.044 -DE/DX = 0.0 ! ! D12 D(14,1,4,10) 26.2166 -DE/DX = 0.0 ! ! D13 D(15,1,4,5) 75.8438 -DE/DX = 0.0 ! ! D14 D(15,1,4,6) -128.628 -DE/DX = 0.0 ! ! D15 D(15,1,4,9) -26.1354 -DE/DX = 0.0 ! ! D16 D(15,1,4,10) 0.0371 -DE/DX = 0.0 ! ! D17 D(2,1,14,12) -70.8234 -DE/DX = 0.0 ! ! D18 D(2,1,14,16) 54.0335 -DE/DX = 0.0 ! ! D19 D(3,1,14,12) 174.9628 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -60.1803 -DE/DX = 0.0 ! ! D21 D(4,1,14,12) 52.0322 -DE/DX = 0.0 ! ! D22 D(4,1,14,16) 176.8891 -DE/DX = 0.0 ! ! D23 D(1,4,9,7) -52.1087 -DE/DX = 0.0 ! ! D24 D(1,4,9,11) -176.9645 -DE/DX = 0.0 ! ! D25 D(5,4,9,7) -175.0319 -DE/DX = 0.0 ! ! D26 D(5,4,9,11) 60.1123 -DE/DX = 0.0 ! ! D27 D(6,4,9,7) 70.757 -DE/DX = 0.0 ! ! D28 D(6,4,9,11) -54.0988 -DE/DX = 0.0 ! ! D29 D(9,5,10,4) 49.946 -DE/DX = 0.0 ! ! D30 D(8,7,9,4) -109.9184 -DE/DX = 0.0 ! ! D31 D(8,7,9,10) 156.9915 -DE/DX = 0.0 ! ! D32 D(8,7,9,11) 0.7166 -DE/DX = 0.0 ! ! D33 D(12,7,9,4) 59.6368 -DE/DX = 0.0 ! ! D34 D(12,7,9,10) -33.4533 -DE/DX = 0.0 ! ! D35 D(12,7,9,11) 170.2718 -DE/DX = 0.0 ! ! D36 D(8,7,12,13) 0.0099 -DE/DX = 0.0 ! ! D37 D(8,7,12,14) 169.7538 -DE/DX = 0.0 ! ! D38 D(9,7,12,13) -169.7297 -DE/DX = 0.0 ! ! D39 D(9,7,12,14) 0.0142 -DE/DX = 0.0 ! ! D40 D(7,9,10,5) 122.7612 -DE/DX = 0.0 ! ! D41 D(11,9,10,5) -79.315 -DE/DX = 0.0 ! ! D42 D(7,12,14,1) -59.6098 -DE/DX = 0.0 ! ! D43 D(7,12,14,15) 33.4541 -DE/DX = 0.0 ! ! D44 D(7,12,14,16) -170.2432 -DE/DX = 0.0 ! ! D45 D(13,12,14,1) 109.9495 -DE/DX = 0.0 ! ! D46 D(13,12,14,15) -156.9866 -DE/DX = 0.0 ! ! D47 D(13,12,14,16) -0.6839 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C6H10|JH6415|06-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.5780602279,-0.0591702199,-0.0113712346|H,-0. 4176223794,-0.6097106417,0.9077201652|H,-1.0911963285,-0.6209651564,-0 .7817517488|C,-0.5928724107,1.3225248815,-0.0115697665|H,-1.1185044653 ,1.8728859676,-0.7818399253|H,-0.4443560788,1.8765348905,0.9074810944| C,2.1228551935,1.3668890075,0.0464120234|H,2.6956737635,1.8910381451,0 .8109368752|C,1.2422276405,2.061296338,-0.7574253142|H,0.9401145103,1. 6871344287,-1.7306689647|H,1.1155946149,3.1304551172,-0.650533637|C,2. 1386071304,-0.044184949,0.0472132051|H,2.7228588039,-0.5545202288,0.81 24484283|C,1.2739731804,-0.7589845622,-0.755982678|H,0.9638329421,-0.3 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:28:04 2018.