Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8756. 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 31-Oct-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene T S.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52933 1.39514 -0.51191 H 0.11383 1.03855 -1.44852 H 0.49744 2.47184 -0.41257 C 1.30658 0.62349 0.29277 H 1.91689 1.07155 1.07709 C 1.19365 -0.80847 0.28937 H 1.72668 -1.35092 1.07021 C 0.30118 -1.44352 -0.51686 H -0.04501 -1.02291 -1.45573 H 0.10671 -2.50427 -0.42603 C -1.53417 -0.57458 0.25291 H -2.04712 -1.11131 -0.53536 H -1.3671 -1.15736 1.15071 C -1.43937 0.78164 0.2548 H -1.18483 1.33468 1.15024 H -1.86066 1.38793 -0.53649 Add virtual bond connecting atoms C11 and C8 Dist= 4.10D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3591 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3194 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4364 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.09 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3601 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0822 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1717 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3104 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2053 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3595 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2753 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9255 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8445 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.6606 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.4584 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.8503 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.3095 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.0942 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 117.1282 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.2291 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.8759 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.7573 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.722 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.0692 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2712 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.1558 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 85.0106 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.7888 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 87.0291 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.9202 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 114.1482 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.6069 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1863 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.9037 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.651 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8831 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.297 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.4059 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.9847 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1608 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.2257 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8059 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.053 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2065 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.7699 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -26.413 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.7551 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.5723 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9287 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.8885 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -177.2191 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.6566 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 59.9105 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -51.7604 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.8021 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.6308 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -170.2626 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.2099 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0786 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.974 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 27.181 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -171.0104 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -60.5624 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -163.1377 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -1.3291 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.1189 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -119.6235 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 77.1788 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.2975 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.2579 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.4314 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -59.3187 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 55.1259 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 177.8151 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -122.2659 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.3349 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 25.9304 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -98.5841 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 98.1648 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) -26.6126 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.3473 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -124.8618 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 71.8872 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -99.2761 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -73.0107 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 162.4748 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.7763 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 98.7926 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 125.0579 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.5435 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -162.7076 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 0.529328 1.395142 -0.511913 2 1 0 0.113831 1.038547 -1.448517 3 1 0 0.497436 2.471841 -0.412565 4 6 0 1.306577 0.623486 0.292771 5 1 0 1.916891 1.071545 1.077091 6 6 0 1.193653 -0.808471 0.289372 7 1 0 1.726681 -1.350920 1.070211 8 6 0 0.301176 -1.443515 -0.516863 9 1 0 -0.045008 -1.022907 -1.455734 10 1 0 0.106714 -2.504268 -0.426030 11 6 0 -1.534169 -0.574579 0.252912 12 1 0 -2.047123 -1.111306 -0.535363 13 1 0 -1.367098 -1.157359 1.150708 14 6 0 -1.439369 0.781639 0.254797 15 1 0 -1.184833 1.334682 1.150244 16 1 0 -1.860663 1.387932 -0.536493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084908 0.000000 3 H 1.081743 1.809608 0.000000 4 C 1.359075 2.151047 2.137434 0.000000 5 H 2.134240 3.103355 2.488927 1.090137 0.000000 6 C 2.437067 2.756401 3.426059 1.436407 2.162876 7 H 3.387865 3.828163 4.280557 2.163141 2.429931 8 C 2.847815 2.657764 3.921659 2.436972 3.387735 9 H 2.658500 2.067577 3.687236 2.755841 3.827660 10 H 3.923185 3.687420 4.991443 3.426250 4.280485 11 C 2.953435 2.865823 3.721687 3.083308 3.911369 12 H 3.594570 3.182050 4.396453 3.865568 4.803983 13 H 3.588315 3.710947 4.369371 3.325057 3.969637 14 C 2.200000 2.319420 2.655818 2.750759 3.467664 15 H 2.388466 2.920237 2.562329 2.729136 3.113725 16 H 2.390128 2.202835 2.598239 3.362063 4.119911 6 7 8 9 10 6 C 0.000000 7 H 1.089991 0.000000 8 C 1.360078 2.135285 0.000000 9 H 2.150734 3.102720 1.085465 0.000000 10 H 2.137513 2.488622 1.082249 1.810453 0.000000 11 C 2.738074 3.450192 2.171657 2.310426 2.622434 12 H 3.357756 4.108148 2.371753 2.205303 2.567355 13 H 2.724164 3.100873 2.376093 2.925669 2.544089 14 C 3.076110 3.903406 2.928526 2.850710 3.694737 15 H 3.315328 3.961790 3.564526 3.694394 4.346294 16 H 3.851634 4.790808 3.562447 3.154957 4.362567 11 12 13 14 15 11 C 0.000000 12 H 1.082855 0.000000 13 H 1.083320 1.818623 0.000000 14 C 1.359529 2.139383 2.137193 0.000000 15 H 2.138345 3.093165 2.498697 1.082807 0.000000 16 H 2.140376 2.506184 3.093341 1.082229 1.817873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529326 -1.395143 0.511913 2 1 0 0.113830 -1.038547 1.448517 3 1 0 0.497433 -2.471842 0.412565 4 6 0 1.306576 -0.623488 -0.292771 5 1 0 1.916890 -1.071547 -1.077091 6 6 0 1.193654 0.808470 -0.289372 7 1 0 1.726683 1.350918 -1.070211 8 6 0 0.301178 1.443515 0.516863 9 1 0 -0.045007 1.022907 1.455734 10 1 0 0.106717 2.504268 0.426030 11 6 0 -1.534168 0.574581 -0.252912 12 1 0 -2.047122 1.111308 0.535363 13 1 0 -1.367097 1.157361 -1.150708 14 6 0 -1.439370 -0.781637 -0.254797 15 1 0 -1.184835 -1.334681 -1.150244 16 1 0 -1.860665 -1.387930 0.536493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3522545 3.7941328 2.4149661 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 143.7584175569 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) = 0.109744878539 A.U. after 15 cycles NFock= 14 Conv=0.84D-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=1.62D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=2.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.72D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.61D-05 Max=7.80D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.41D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.59D-06 Max=2.18D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.31D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=9.01D-08 Max=9.15D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.75D-08 Max=1.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-09 Max=1.07D-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 -- -1.05914 -0.95698 -0.93253 -0.80526 -0.75245 Alpha occ. eigenvalues -- -0.65960 -0.62060 -0.58888 -0.53572 -0.51470 Alpha occ. eigenvalues -- -0.50662 -0.46101 -0.45650 -0.43940 -0.42888 Alpha occ. eigenvalues -- -0.33436 -0.33127 Alpha virt. eigenvalues -- 0.01649 0.03680 0.09364 0.17800 0.19505 Alpha virt. eigenvalues -- 0.20997 0.21469 0.21681 0.21971 0.22227 Alpha virt. eigenvalues -- 0.22875 0.23634 0.23682 0.23895 0.24610 Alpha virt. eigenvalues -- 0.24618 0.24908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282115 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847597 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862258 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141681 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863046 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146411 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862702 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.277443 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847772 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862642 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285548 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854720 0.000000 0.000000 0.000000 14 C 0.000000 4.288318 0.000000 0.000000 15 H 0.000000 0.000000 0.854551 0.000000 16 H 0.000000 0.000000 0.000000 0.861650 Mulliken charges: 1 1 C -0.282115 2 H 0.152403 3 H 0.137742 4 C -0.141681 5 H 0.136954 6 C -0.146411 7 H 0.137298 8 C -0.277443 9 H 0.152228 10 H 0.137358 11 C -0.285548 12 H 0.138456 13 H 0.145280 14 C -0.288318 15 H 0.145449 16 H 0.138350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008030 4 C -0.004727 6 C -0.009113 8 C 0.012142 11 C -0.001813 14 C -0.004519 APT charges: 1 1 C -0.282115 2 H 0.152403 3 H 0.137742 4 C -0.141681 5 H 0.136954 6 C -0.146411 7 H 0.137298 8 C -0.277443 9 H 0.152228 10 H 0.137358 11 C -0.285548 12 H 0.138456 13 H 0.145280 14 C -0.288318 15 H 0.145449 16 H 0.138350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008030 4 C -0.004727 6 C -0.009113 8 C 0.012142 11 C -0.001813 14 C -0.004519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3534 Y= -0.0073 Z= 0.1384 Tot= 0.3796 N-N= 1.437584175569D+02 E-N=-2.455026286312D+02 KE=-2.102692796869D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.823 -0.979 57.383 -11.947 -0.962 25.777 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 0.016093076 0.005020717 -0.006298394 2 1 0.000005270 -0.000017491 0.000020541 3 1 0.000007005 0.000017182 0.000006813 4 6 0.000003226 -0.000030338 0.000008768 5 1 0.000006982 0.000015666 0.000006116 6 6 0.000056448 0.000055771 -0.000025878 7 1 -0.000056663 -0.000007813 -0.000000676 8 6 0.016451226 -0.007822605 -0.006918509 9 1 -0.000002841 0.000005423 0.000005560 10 1 0.000001085 0.000001667 0.000003547 11 6 -0.016381442 0.007812256 0.006880209 12 1 -0.000015427 -0.000023476 -0.000009461 13 1 -0.000045639 -0.000041954 0.000042978 14 6 -0.016123134 -0.004974736 0.006284637 15 1 0.000015096 -0.000004555 -0.000006957 16 1 -0.000014267 -0.000005714 0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.016451226 RMS 0.005409302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014789477 RMS 0.002328764 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 --- -0.02520 0.00173 0.00648 0.00883 0.00995 Eigenvalues --- 0.01216 0.01342 0.01520 0.01623 0.01883 Eigenvalues --- 0.02117 0.02425 0.02540 0.02689 0.03118 Eigenvalues --- 0.03454 0.04074 0.04295 0.04510 0.05450 Eigenvalues --- 0.05869 0.06018 0.06662 0.08107 0.09267 Eigenvalues --- 0.10762 0.10962 0.12189 0.21758 0.22626 Eigenvalues --- 0.24982 0.26079 0.26449 0.27061 0.27213 Eigenvalues --- 0.27314 0.27690 0.27907 0.40324 0.59590 Eigenvalues --- 0.61072 0.68571 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.53390 0.50402 0.24004 -0.21203 0.19418 D42 D20 D47 A17 R13 1 0.17162 -0.16970 -0.16575 0.16089 0.13620 RFO step: Lambda0=1.054516703D-02 Lambda=-2.95039138D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.02524034 RMS(Int)= 0.00144460 Iteration 2 RMS(Cart)= 0.00112951 RMS(Int)= 0.00085111 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00085111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05018 -0.00074 0.00000 -0.00003 0.00059 2.05077 R2 2.04420 0.00002 0.00000 0.00108 0.00108 2.04528 R3 2.56828 0.00045 0.00000 0.02712 0.02728 2.59556 R4 4.15740 0.01479 0.00000 -0.16026 -0.16012 3.99728 R5 4.38307 0.00305 0.00000 0.00301 0.00266 4.38573 R6 2.06006 0.00001 0.00000 -0.00098 -0.00098 2.05908 R7 2.71442 0.00100 0.00000 -0.03671 -0.03651 2.67790 R8 2.05978 -0.00002 0.00000 -0.00103 -0.00103 2.05875 R9 2.57017 0.00062 0.00000 0.02744 0.02748 2.59766 R10 2.05123 -0.00017 0.00000 -0.00026 0.00036 2.05159 R11 2.04515 0.00000 0.00000 0.00109 0.00109 2.04624 R12 4.10384 0.01418 0.00000 -0.14439 -0.14464 3.95920 R13 4.36607 0.00351 0.00000 -0.00008 -0.00032 4.36575 R14 4.16742 0.00183 0.00000 0.08452 0.08446 4.25188 R15 2.04630 -0.00109 0.00000 0.00019 0.00030 2.04660 R16 2.04718 0.00005 0.00000 0.00115 0.00115 2.04833 R17 2.56914 -0.00098 0.00000 0.03132 0.03112 2.60026 R18 2.04621 0.00000 0.00000 0.00086 0.00086 2.04707 R19 2.04512 0.00000 0.00000 0.00072 0.00072 2.04584 A1 1.97703 -0.00018 0.00000 -0.00057 -0.00260 1.97443 A2 2.14545 0.00077 0.00000 -0.01123 -0.01341 2.13204 A3 2.12659 -0.00003 0.00000 -0.01288 -0.01335 2.11324 A4 1.79177 -0.00045 0.00000 -0.01569 -0.01581 1.77595 A5 1.71842 0.00310 0.00000 0.02990 0.03019 1.74861 A6 2.10924 -0.00001 0.00000 -0.00870 -0.00861 2.10062 A7 2.11725 -0.00004 0.00000 -0.01285 -0.01323 2.10402 A8 2.04368 0.00012 0.00000 0.01848 0.01859 2.06227 A9 2.04427 0.00002 0.00000 0.01842 0.01856 2.06284 A10 2.11585 0.00018 0.00000 -0.01226 -0.01275 2.10309 A11 2.10968 -0.00013 0.00000 -0.00919 -0.00901 2.10068 A12 2.14252 0.00048 0.00000 -0.01147 -0.01426 2.12826 A13 2.12445 -0.00023 0.00000 -0.01442 -0.01496 2.10949 A14 1.72908 0.00286 0.00000 0.02724 0.02750 1.75658 A15 1.97696 0.00017 0.00000 -0.00042 -0.00176 1.97520 A16 1.78296 0.00005 0.00000 -0.00460 -0.00475 1.77820 A17 1.48371 0.00470 0.00000 -0.06127 -0.06104 1.42268 A18 1.51475 -0.00091 0.00000 0.04659 0.04673 1.56148 A19 1.51895 0.00070 0.00000 0.05873 0.05967 1.57862 A20 1.91847 -0.00051 0.00000 0.00294 0.00282 1.92129 A21 1.99226 -0.00011 0.00000 0.06174 0.06165 2.05391 A22 1.72102 0.00034 0.00000 0.00110 0.00182 1.72283 A23 1.99293 -0.00029 0.00000 0.00008 -0.00345 1.98948 A24 2.12762 0.00114 0.00000 -0.01406 -0.01504 2.11258 A25 2.12321 -0.00065 0.00000 -0.01748 -0.01949 2.10372 A26 1.91782 -0.00129 0.00000 -0.00059 -0.00099 1.91683 A27 1.50617 0.00092 0.00000 0.06370 0.06483 1.57100 A28 1.50807 0.00022 0.00000 0.04931 0.04984 1.55791 A29 1.72761 -0.00009 0.00000 -0.00580 -0.00457 1.72304 A30 1.97503 -0.00010 0.00000 0.06821 0.06788 2.04291 A31 1.22567 0.00032 0.00000 0.04695 0.04686 1.27253 A32 2.12591 -0.00062 0.00000 -0.01717 -0.01923 2.10668 A33 2.13023 0.00070 0.00000 -0.01461 -0.01606 2.11417 A34 1.99328 -0.00001 0.00000 0.00160 -0.00194 1.99134 D1 2.85832 0.00231 0.00000 -0.10186 -0.10178 2.75655 D2 -0.46099 0.00282 0.00000 -0.12079 -0.12040 -0.58139 D3 0.01318 -0.00005 0.00000 0.00305 0.00286 0.01604 D4 2.97705 0.00046 0.00000 -0.01588 -0.01576 2.96128 D5 -1.91862 -0.00171 0.00000 0.00606 0.00629 -1.91233 D6 1.04525 -0.00120 0.00000 -0.01287 -0.01233 1.03292 D7 -3.09306 0.00049 0.00000 0.00693 0.00741 -3.08565 D8 -0.95394 -0.00002 0.00000 0.01309 0.01291 -0.94102 D9 1.04563 -0.00015 0.00000 0.00350 0.00471 1.05035 D10 -0.90339 0.00149 0.00000 -0.00095 -0.00114 -0.90453 D11 1.23573 0.00098 0.00000 0.00521 0.00436 1.24009 D12 -3.04788 0.00086 0.00000 -0.00438 -0.00384 -3.05172 D13 -2.97164 -0.00044 0.00000 0.01823 0.01832 -2.95332 D14 -0.00366 0.00004 0.00000 -0.00205 -0.00200 -0.00566 D15 -0.00137 0.00004 0.00000 -0.00254 -0.00248 -0.00385 D16 2.96661 0.00052 0.00000 -0.02282 -0.02279 2.94382 D17 0.47440 -0.00246 0.00000 0.11762 0.11725 0.59165 D18 -2.98469 -0.00077 0.00000 0.01386 0.01395 -2.97074 D19 -1.05701 0.00126 0.00000 0.02196 0.02151 -1.03550 D20 -2.84729 -0.00195 0.00000 0.09929 0.09920 -2.74809 D21 -0.02320 -0.00026 0.00000 -0.00447 -0.00409 -0.02729 D22 1.90448 0.00177 0.00000 0.00363 0.00347 1.90795 D23 -2.08782 0.00031 0.00000 -0.07098 -0.07065 -2.15848 D24 1.34702 -0.00118 0.00000 0.02700 0.02740 1.37443 D25 3.05952 -0.00048 0.00000 -0.00213 -0.00215 3.05737 D26 -1.22623 -0.00076 0.00000 -0.01090 -0.01015 -1.23638 D27 0.91510 -0.00126 0.00000 -0.00590 -0.00571 0.90939 D28 -1.03531 0.00037 0.00000 -0.00904 -0.00957 -1.04488 D29 0.96213 0.00009 0.00000 -0.01781 -0.01757 0.94455 D30 3.10346 -0.00042 0.00000 -0.01281 -0.01313 3.09033 D31 -2.13394 -0.00016 0.00000 -0.01538 -0.01671 -2.15066 D32 -0.00585 -0.00018 0.00000 0.00312 0.00311 -0.00273 D33 0.45257 -0.00077 0.00000 0.00603 0.00535 0.45793 D34 -1.72062 -0.00018 0.00000 -0.06903 -0.06894 -1.78956 D35 1.71330 -0.00047 0.00000 0.05843 0.05793 1.77123 D36 -0.46448 0.00030 0.00000 -0.00097 -0.00030 -0.46478 D37 -0.00606 -0.00028 0.00000 0.00194 0.00194 -0.00412 D38 -2.17925 0.00031 0.00000 -0.07312 -0.07236 -2.25161 D39 1.25467 0.00001 0.00000 0.05435 0.05452 1.30919 D40 -1.73269 0.00079 0.00000 -0.05136 -0.05083 -1.78352 D41 -1.27428 0.00020 0.00000 -0.04846 -0.04859 -1.32287 D42 2.83572 0.00079 0.00000 -0.12351 -0.12289 2.71283 D43 -0.01355 0.00050 0.00000 0.00395 0.00399 -0.00956 D44 1.72426 0.00005 0.00000 0.07119 0.07107 1.79533 D45 2.18267 -0.00053 0.00000 0.07410 0.07331 2.25599 D46 0.00948 0.00006 0.00000 -0.00096 -0.00098 0.00850 D47 -2.83978 -0.00024 0.00000 0.12651 0.12589 -2.71389 Item Value Threshold Converged? Maximum Force 0.014789 0.000450 NO RMS Force 0.002329 0.000300 NO Maximum Displacement 0.085721 0.001800 NO RMS Displacement 0.025376 0.001200 NO Predicted change in Energy= 4.365800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494544 1.377639 -0.500126 2 1 0 0.149364 1.038396 -1.471446 3 1 0 0.452074 2.453048 -0.385692 4 6 0 1.314095 0.612033 0.292789 5 1 0 1.926578 1.078387 1.063921 6 6 0 1.205484 -0.800877 0.288567 7 1 0 1.741793 -1.360593 1.054063 8 6 0 0.273287 -1.426549 -0.504609 9 1 0 -0.011360 -1.033281 -1.475674 10 1 0 0.075688 -2.485982 -0.399406 11 6 0 -1.494989 -0.582154 0.236814 12 1 0 -2.053284 -1.100351 -0.533052 13 1 0 -1.387573 -1.144386 1.157279 14 6 0 -1.397762 0.790399 0.240613 15 1 0 -1.204903 1.328700 1.160667 16 1 0 -1.869014 1.387059 -0.530080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085219 0.000000 3 H 1.082313 1.808794 0.000000 4 C 1.373510 2.156597 2.143071 0.000000 5 H 2.141615 3.096478 2.482988 1.089617 0.000000 6 C 2.423511 2.756078 3.407386 1.417085 2.157032 7 H 3.386598 3.830036 4.275526 2.157247 2.445990 8 C 2.812907 2.650676 3.885534 2.423828 3.386497 9 H 2.649561 2.077907 3.682027 2.755241 3.829398 10 H 3.887564 3.684554 4.953369 3.407415 4.274558 11 C 2.888271 2.871973 3.659373 3.052895 3.892123 12 H 3.554285 3.210370 4.350307 3.866977 4.810043 13 H 3.556679 3.746586 4.325111 3.336369 3.991620 14 C 2.115270 2.320829 2.564869 2.718217 3.436860 15 H 2.376710 2.974279 2.530012 2.759018 3.142959 16 H 2.363766 2.254237 2.558247 3.377863 4.128273 6 7 8 9 10 6 C 0.000000 7 H 1.089446 0.000000 8 C 1.374622 2.142503 0.000000 9 H 2.155753 3.095198 1.085657 0.000000 10 H 2.142270 2.480922 1.082825 1.810047 0.000000 11 C 2.709810 3.427917 2.095116 2.310256 2.548796 12 H 3.374064 4.121803 2.349499 2.249997 2.543689 13 H 2.756194 3.138523 2.366420 2.973003 2.522752 14 C 3.051451 3.891693 2.874478 2.862440 3.649021 15 H 3.332511 3.990824 3.542540 3.735478 4.315731 16 H 3.861320 4.805937 3.536452 3.194225 4.335826 11 12 13 14 15 11 C 0.000000 12 H 1.083012 0.000000 13 H 1.083928 1.817231 0.000000 14 C 1.375997 2.145507 2.140975 0.000000 15 H 2.142198 3.080376 2.479825 1.083264 0.000000 16 H 2.146118 2.494228 3.080127 1.082613 1.817437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438174 -1.393542 0.504797 2 1 0 0.094908 -1.042072 1.472442 3 1 0 0.360273 -2.466960 0.390309 4 6 0 1.291322 -0.656830 -0.280011 5 1 0 1.895362 -1.144300 -1.044716 6 6 0 1.230848 0.758961 -0.277382 7 1 0 1.793643 1.299564 -1.037580 8 6 0 0.312496 1.416556 0.506063 9 1 0 0.004784 1.033878 1.474320 10 1 0 0.152164 2.482029 0.398490 11 6 0 -1.475893 0.632339 -0.253003 12 1 0 -2.024002 1.169775 0.510970 13 1 0 -1.340061 1.189952 -1.172523 14 6 0 -1.425426 -0.742731 -0.255339 15 1 0 -1.241683 -1.287921 -1.173199 16 1 0 -1.924516 -1.322467 0.510731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4210390 3.8845422 2.4639123 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 144.2294449219 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\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.000323 0.005211 0.016867 Ang= 2.02 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) = 0.113051738411 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.002379411 0.004030381 -0.003163951 2 1 0.000486738 -0.000218281 -0.000577104 3 1 0.000335387 0.000223612 -0.000136293 4 6 0.002199395 -0.006883802 0.003454416 5 1 0.000441303 -0.000089833 -0.000262621 6 6 0.003180149 0.006477493 0.003540753 7 1 0.000395765 0.000029797 -0.000230458 8 6 -0.001995619 -0.003704806 -0.003463740 9 1 0.000522043 0.000007916 -0.000713332 10 1 0.000081523 -0.000181668 -0.000163884 11 6 -0.001848154 -0.005539069 0.001038964 12 1 -0.000580050 -0.000037950 -0.000184902 13 1 -0.000033679 -0.000270665 0.000242225 14 6 -0.000452060 0.005758744 0.000519229 15 1 0.000033840 0.000266940 0.000228609 16 1 -0.000387169 0.000131191 -0.000127911 ------------------------------------------------------------------- Cartesian Forces: Max 0.006883802 RMS 0.002336944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006443492 RMS 0.001112060 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 --- -0.05077 0.00173 0.00663 0.00885 0.00994 Eigenvalues --- 0.01253 0.01347 0.01524 0.01626 0.01883 Eigenvalues --- 0.02116 0.02420 0.02645 0.02709 0.03118 Eigenvalues --- 0.03448 0.04083 0.04308 0.04643 0.05445 Eigenvalues --- 0.05862 0.06117 0.06653 0.08085 0.09319 Eigenvalues --- 0.10759 0.10959 0.12185 0.21731 0.22604 Eigenvalues --- 0.24968 0.26079 0.26447 0.27057 0.27210 Eigenvalues --- 0.27308 0.27689 0.27906 0.40048 0.59582 Eigenvalues --- 0.61061 0.68125 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.54684 0.50986 0.23077 -0.19935 0.19873 D20 A17 D42 D47 R13 1 -0.17026 0.16680 0.15879 -0.15311 0.12512 RFO step: Lambda0=7.119536210D-06 Lambda=-3.78853673D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00670021 RMS(Int)= 0.00003904 Iteration 2 RMS(Cart)= 0.00003407 RMS(Int)= 0.00001945 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05077 0.00015 0.00000 0.00045 0.00046 2.05123 R2 2.04528 0.00019 0.00000 -0.00079 -0.00079 2.04449 R3 2.59556 0.00568 0.00000 0.01055 0.01055 2.60611 R4 3.99728 0.00089 0.00000 0.00613 0.00611 4.00339 R5 4.38573 0.00074 0.00000 0.02593 0.02592 4.41165 R6 2.05908 0.00002 0.00000 0.00037 0.00037 2.05944 R7 2.67790 -0.00321 0.00000 -0.01239 -0.01238 2.66553 R8 2.05875 0.00002 0.00000 0.00047 0.00047 2.05922 R9 2.59766 0.00566 0.00000 0.00978 0.00980 2.60745 R10 2.05159 0.00019 0.00000 0.00006 0.00005 2.05164 R11 2.04624 0.00015 0.00000 -0.00121 -0.00121 2.04504 R12 3.95920 0.00104 0.00000 0.02472 0.02473 3.98393 R13 4.36575 0.00062 0.00000 0.04096 0.04094 4.40669 R14 4.25188 0.00061 0.00000 0.05290 0.05292 4.30480 R15 2.04660 0.00036 0.00000 0.00010 0.00008 2.04668 R16 2.04833 0.00034 0.00000 -0.00065 -0.00065 2.04768 R17 2.60026 0.00644 0.00000 0.01048 0.01046 2.61072 R18 2.04707 0.00033 0.00000 -0.00009 -0.00009 2.04698 R19 2.04584 0.00033 0.00000 0.00019 0.00019 2.04603 A1 1.97443 0.00004 0.00000 0.00414 0.00409 1.97852 A2 2.13204 -0.00026 0.00000 -0.00587 -0.00590 2.12615 A3 2.11324 0.00016 0.00000 -0.00198 -0.00197 2.11127 A4 1.77595 0.00024 0.00000 0.00755 0.00754 1.78349 A5 1.74861 -0.00005 0.00000 -0.00746 -0.00748 1.74114 A6 2.10062 -0.00009 0.00000 -0.00405 -0.00408 2.09654 A7 2.10402 0.00051 0.00000 0.00352 0.00350 2.10752 A8 2.06227 -0.00033 0.00000 0.00288 0.00285 2.06512 A9 2.06284 -0.00033 0.00000 0.00266 0.00262 2.06546 A10 2.10309 0.00050 0.00000 0.00399 0.00397 2.10706 A11 2.10068 -0.00008 0.00000 -0.00414 -0.00419 2.09649 A12 2.12826 -0.00004 0.00000 -0.00336 -0.00334 2.12492 A13 2.10949 0.00022 0.00000 0.00051 0.00051 2.11001 A14 1.75658 -0.00008 0.00000 -0.01157 -0.01157 1.74501 A15 1.97520 -0.00013 0.00000 0.00240 0.00236 1.97756 A16 1.77820 0.00011 0.00000 0.00365 0.00364 1.78184 A17 1.42268 0.00028 0.00000 -0.00752 -0.00753 1.41514 A18 1.56148 0.00004 0.00000 0.00574 0.00574 1.56721 A19 1.57862 0.00015 0.00000 -0.00275 -0.00275 1.57587 A20 1.92129 -0.00033 0.00000 -0.00297 -0.00296 1.91834 A21 2.05391 0.00009 0.00000 -0.00686 -0.00685 2.04706 A22 1.72283 -0.00016 0.00000 -0.00178 -0.00178 1.72105 A23 1.98948 -0.00007 0.00000 0.00252 0.00254 1.99202 A24 2.11258 0.00019 0.00000 -0.00353 -0.00353 2.10906 A25 2.10372 -0.00005 0.00000 0.00130 0.00128 2.10500 A26 1.91683 -0.00028 0.00000 0.00130 0.00130 1.91812 A27 1.57100 0.00012 0.00000 -0.00042 -0.00041 1.57059 A28 1.55791 0.00017 0.00000 0.00548 0.00548 1.56339 A29 1.72304 -0.00018 0.00000 -0.00059 -0.00059 1.72245 A30 2.04291 0.00007 0.00000 -0.00214 -0.00214 2.04076 A31 1.27253 0.00019 0.00000 0.00869 0.00871 1.28124 A32 2.10668 -0.00008 0.00000 -0.00034 -0.00036 2.10633 A33 2.11417 0.00013 0.00000 -0.00375 -0.00375 2.11042 A34 1.99134 -0.00005 0.00000 0.00175 0.00174 1.99308 D1 2.75655 -0.00015 0.00000 -0.01591 -0.01590 2.74064 D2 -0.58139 0.00033 0.00000 -0.00157 -0.00157 -0.58296 D3 0.01604 0.00003 0.00000 -0.00559 -0.00558 0.01046 D4 2.96128 0.00051 0.00000 0.00875 0.00875 2.97004 D5 -1.91233 -0.00030 0.00000 -0.00882 -0.00879 -1.92113 D6 1.03292 0.00018 0.00000 0.00552 0.00554 1.03845 D7 -3.08565 0.00018 0.00000 -0.00041 -0.00038 -3.08602 D8 -0.94102 0.00008 0.00000 -0.00066 -0.00064 -0.94166 D9 1.05035 0.00003 0.00000 0.00107 0.00109 1.05143 D10 -0.90453 0.00041 0.00000 -0.00264 -0.00263 -0.90716 D11 1.24009 0.00031 0.00000 -0.00288 -0.00289 1.23720 D12 -3.05172 0.00027 0.00000 -0.00116 -0.00117 -3.05289 D13 -2.95332 -0.00046 0.00000 -0.00927 -0.00932 -2.96265 D14 -0.00566 0.00000 0.00000 0.00471 0.00472 -0.00094 D15 -0.00385 0.00004 0.00000 0.00399 0.00399 0.00014 D16 2.94382 0.00049 0.00000 0.01797 0.01803 2.96184 D17 0.59165 -0.00044 0.00000 -0.00331 -0.00332 0.58833 D18 -2.97074 -0.00032 0.00000 -0.00406 -0.00408 -2.97483 D19 -1.03550 -0.00014 0.00000 -0.00754 -0.00756 -1.04306 D20 -2.74809 0.00000 0.00000 0.01176 0.01175 -2.73634 D21 -0.02729 0.00012 0.00000 0.01101 0.01098 -0.01631 D22 1.90795 0.00030 0.00000 0.00752 0.00751 1.91546 D23 -2.15848 0.00027 0.00000 0.01191 0.01186 -2.14662 D24 1.37443 0.00008 0.00000 0.01290 0.01286 1.38729 D25 3.05737 -0.00024 0.00000 -0.00120 -0.00123 3.05614 D26 -1.23638 -0.00031 0.00000 0.00137 0.00134 -1.23504 D27 0.90939 -0.00038 0.00000 0.00084 0.00082 0.91021 D28 -1.04488 0.00002 0.00000 -0.00377 -0.00379 -1.04867 D29 0.94455 -0.00005 0.00000 -0.00120 -0.00122 0.94334 D30 3.09033 -0.00013 0.00000 -0.00172 -0.00174 3.08859 D31 -2.15066 -0.00017 0.00000 -0.00263 -0.00259 -2.15325 D32 -0.00273 -0.00002 0.00000 0.00125 0.00127 -0.00146 D33 0.45793 -0.00005 0.00000 -0.00255 -0.00256 0.45537 D34 -1.78956 0.00006 0.00000 0.00107 0.00108 -1.78848 D35 1.77123 0.00006 0.00000 0.00725 0.00726 1.77849 D36 -0.46478 -0.00003 0.00000 0.00633 0.00633 -0.45845 D37 -0.00412 -0.00007 0.00000 0.00253 0.00250 -0.00162 D38 -2.25161 0.00005 0.00000 0.00614 0.00613 -2.24547 D39 1.30919 0.00005 0.00000 0.01233 0.01231 1.32150 D40 -1.78352 0.00007 0.00000 -0.00221 -0.00220 -1.78572 D41 -1.32287 0.00003 0.00000 -0.00602 -0.00603 -1.32889 D42 2.71283 0.00015 0.00000 -0.00240 -0.00239 2.71044 D43 -0.00956 0.00014 0.00000 0.00379 0.00379 -0.00577 D44 1.79533 -0.00009 0.00000 -0.00361 -0.00361 1.79172 D45 2.25599 -0.00013 0.00000 -0.00742 -0.00743 2.24855 D46 0.00850 -0.00001 0.00000 -0.00380 -0.00380 0.00470 D47 -2.71389 -0.00001 0.00000 0.00239 0.00238 -2.71151 Item Value Threshold Converged? Maximum Force 0.006443 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.024066 0.001800 NO RMS Displacement 0.006699 0.001200 NO Predicted change in Energy=-1.875670D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493192 1.380688 -0.503124 2 1 0 0.157645 1.038563 -1.477080 3 1 0 0.459683 2.456267 -0.391298 4 6 0 1.309555 0.609163 0.297002 5 1 0 1.926789 1.078695 1.062672 6 6 0 1.202210 -0.797278 0.293489 7 1 0 1.740453 -1.359087 1.056439 8 6 0 0.277092 -1.431697 -0.509960 9 1 0 0.001375 -1.038847 -1.483794 10 1 0 0.084492 -2.491484 -0.405624 11 6 0 -1.501187 -0.583674 0.240439 12 1 0 -2.065719 -1.096913 -0.528262 13 1 0 -1.389079 -1.147637 1.158880 14 6 0 -1.400329 0.794167 0.244285 15 1 0 -1.203452 1.331433 1.164034 16 1 0 -1.878697 1.389129 -0.523470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085464 0.000000 3 H 1.081896 1.811087 0.000000 4 C 1.379094 2.158390 2.146586 0.000000 5 H 2.144322 3.095452 2.482768 1.089811 0.000000 6 C 2.425043 2.756146 3.406733 1.410536 2.153121 7 H 3.390319 3.830500 4.277060 2.153236 2.444900 8 C 2.820684 2.655518 3.894058 2.425341 3.390685 9 H 2.656643 2.083291 3.690450 2.756540 3.830887 10 H 3.894902 3.689797 4.961977 3.407122 4.277397 11 C 2.896404 2.886737 3.672240 3.053904 3.897507 12 H 3.561904 3.225501 4.361365 3.870946 4.817101 13 H 3.563373 3.757673 4.336945 3.333437 3.995096 14 C 2.118502 2.334547 2.574138 2.716703 3.438085 15 H 2.379169 2.985605 2.539750 2.754745 3.142063 16 H 2.371991 2.275732 2.573767 3.383263 4.134482 6 7 8 9 10 6 C 0.000000 7 H 1.089692 0.000000 8 C 1.379805 2.144832 0.000000 9 H 2.158494 3.095114 1.085681 0.000000 10 H 2.146716 2.482370 1.082187 1.810943 0.000000 11 C 2.712342 3.431524 2.108203 2.331921 2.563497 12 H 3.382959 4.131217 2.366680 2.278001 2.565789 13 H 2.754348 3.138340 2.375256 2.988130 2.534760 14 C 3.050955 3.893662 2.887403 2.882876 3.663683 15 H 3.328133 3.989618 3.553752 3.752443 4.328663 16 H 3.865201 4.811138 3.550305 3.217446 4.350535 11 12 13 14 15 11 C 0.000000 12 H 1.083056 0.000000 13 H 1.083584 1.818478 0.000000 14 C 1.381533 2.148431 2.146441 0.000000 15 H 2.146930 3.082894 2.486015 1.083215 0.000000 16 H 2.148958 2.493071 3.083051 1.082711 1.818504 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423372 -1.400960 0.508978 2 1 0 0.095941 -1.042322 1.479751 3 1 0 0.341927 -2.474092 0.398289 4 6 0 1.280312 -0.668648 -0.285548 5 1 0 1.881678 -1.167007 -1.045605 6 6 0 1.236951 0.741221 -0.284735 7 1 0 1.806244 1.276729 -1.044055 8 6 0 0.335220 1.418346 0.510403 9 1 0 0.034165 1.040051 1.482495 10 1 0 0.191807 2.485611 0.403135 11 6 0 -1.473697 0.650716 -0.253197 12 1 0 -2.020453 1.190348 0.510259 13 1 0 -1.328745 1.207470 -1.171439 14 6 0 -1.435513 -0.730289 -0.254432 15 1 0 -1.255904 -1.277477 -1.171863 16 1 0 -1.946538 -1.301627 0.510218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992584 3.8709578 2.4577285 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 144.0676080821 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\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000394 -0.001181 0.005768 Ang= 0.68 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) = 0.112862411688 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.000858116 0.000280071 -0.000305965 2 1 0.000016512 -0.000003409 -0.000015808 3 1 -0.000054343 -0.000001454 -0.000004277 4 6 0.000554222 -0.000183654 0.000492007 5 1 0.000025071 0.000008398 0.000001506 6 6 0.000454509 0.000010534 0.000352357 7 1 0.000033153 -0.000016550 -0.000008066 8 6 -0.000540814 -0.000270544 -0.000287359 9 1 -0.000009393 0.000048593 0.000004446 10 1 -0.000059797 0.000038562 0.000021850 11 6 -0.000010950 -0.000800337 -0.000054753 12 1 0.000054685 -0.000015185 -0.000023931 13 1 0.000041316 0.000008021 -0.000018266 14 6 0.000324700 0.000881866 -0.000159395 15 1 0.000014495 0.000003733 0.000020528 16 1 0.000014749 0.000011355 -0.000014874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881866 RMS 0.000282969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841839 RMS 0.000139603 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 --- -0.05118 0.00173 0.00732 0.00881 0.00957 Eigenvalues --- 0.01274 0.01350 0.01524 0.01624 0.01864 Eigenvalues --- 0.02115 0.02469 0.02657 0.02744 0.03209 Eigenvalues --- 0.03458 0.04106 0.04307 0.04644 0.05455 Eigenvalues --- 0.05855 0.06139 0.06643 0.08076 0.09331 Eigenvalues --- 0.10754 0.10962 0.12185 0.21724 0.22599 Eigenvalues --- 0.24965 0.26079 0.26448 0.27057 0.27209 Eigenvalues --- 0.27301 0.27689 0.27905 0.39982 0.59584 Eigenvalues --- 0.61050 0.67751 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.54988 0.49389 0.23541 0.21163 -0.20036 D20 A17 D42 D47 R7 1 -0.18048 0.17486 0.16126 -0.15430 0.12207 RFO step: Lambda0=4.231507816D-06 Lambda=-6.51142359D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162479 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05123 0.00003 0.00000 0.00006 0.00006 2.05129 R2 2.04449 0.00000 0.00000 -0.00009 -0.00009 2.04440 R3 2.60611 0.00084 0.00000 0.00077 0.00077 2.60688 R4 4.00339 -0.00029 0.00000 -0.00180 -0.00181 4.00158 R5 4.41165 -0.00009 0.00000 -0.00116 -0.00116 4.41050 R6 2.05944 0.00002 0.00000 -0.00022 -0.00022 2.05922 R7 2.66553 0.00023 0.00000 0.00137 0.00137 2.66690 R8 2.05922 0.00002 0.00000 -0.00010 -0.00010 2.05912 R9 2.60745 0.00065 0.00000 0.00003 0.00003 2.60749 R10 2.05164 0.00004 0.00000 -0.00008 -0.00007 2.05157 R11 2.04504 -0.00003 0.00000 -0.00041 -0.00041 2.04462 R12 3.98393 -0.00007 0.00000 0.00962 0.00962 3.99355 R13 4.40669 -0.00006 0.00000 0.00102 0.00102 4.40771 R14 4.30480 -0.00004 0.00000 -0.00324 -0.00324 4.30156 R15 2.04668 -0.00001 0.00000 -0.00029 -0.00029 2.04639 R16 2.04768 -0.00002 0.00000 -0.00032 -0.00032 2.04736 R17 2.61072 0.00076 0.00000 0.00021 0.00021 2.61093 R18 2.04698 0.00002 0.00000 0.00007 0.00007 2.04705 R19 2.04603 0.00001 0.00000 -0.00001 -0.00001 2.04602 A1 1.97852 0.00001 0.00000 0.00024 0.00024 1.97875 A2 2.12615 -0.00004 0.00000 -0.00053 -0.00053 2.12562 A3 2.11127 0.00001 0.00000 0.00028 0.00028 2.11155 A4 1.78349 -0.00007 0.00000 -0.00267 -0.00267 1.78081 A5 1.74114 0.00006 0.00000 0.00224 0.00224 1.74338 A6 2.09654 0.00004 0.00000 0.00042 0.00041 2.09695 A7 2.10752 -0.00007 0.00000 -0.00056 -0.00056 2.10696 A8 2.06512 0.00003 0.00000 0.00016 0.00016 2.06528 A9 2.06546 0.00002 0.00000 0.00001 0.00001 2.06547 A10 2.10706 -0.00006 0.00000 -0.00034 -0.00034 2.10672 A11 2.09649 0.00003 0.00000 0.00047 0.00047 2.09696 A12 2.12492 -0.00002 0.00000 -0.00019 -0.00019 2.12473 A13 2.11001 -0.00001 0.00000 0.00099 0.00098 2.11099 A14 1.74501 0.00003 0.00000 -0.00019 -0.00019 1.74482 A15 1.97756 0.00003 0.00000 0.00100 0.00100 1.97856 A16 1.78184 -0.00002 0.00000 -0.00053 -0.00053 1.78131 A17 1.41514 -0.00002 0.00000 0.00357 0.00357 1.41871 A18 1.56721 0.00000 0.00000 -0.00239 -0.00239 1.56482 A19 1.57587 -0.00003 0.00000 -0.00324 -0.00323 1.57263 A20 1.91834 0.00002 0.00000 -0.00004 -0.00004 1.91829 A21 2.04706 -0.00001 0.00000 -0.00331 -0.00331 2.04375 A22 1.72105 -0.00002 0.00000 -0.00004 -0.00004 1.72101 A23 1.99202 0.00002 0.00000 0.00099 0.00098 1.99300 A24 2.10906 -0.00004 0.00000 0.00084 0.00083 2.10989 A25 2.10500 0.00003 0.00000 0.00051 0.00050 2.10550 A26 1.91812 0.00000 0.00000 -0.00078 -0.00078 1.91735 A27 1.57059 -0.00001 0.00000 0.00020 0.00020 1.57078 A28 1.56339 -0.00001 0.00000 0.00006 0.00006 1.56345 A29 1.72245 -0.00003 0.00000 -0.00131 -0.00131 1.72114 A30 2.04076 0.00002 0.00000 0.00053 0.00053 2.04129 A31 1.28124 0.00000 0.00000 0.00048 0.00048 1.28172 A32 2.10633 0.00002 0.00000 -0.00018 -0.00018 2.10615 A33 2.11042 -0.00001 0.00000 0.00015 0.00015 2.11057 A34 1.99308 0.00000 0.00000 0.00028 0.00028 1.99336 D1 2.74064 -0.00008 0.00000 0.00002 0.00002 2.74067 D2 -0.58296 -0.00010 0.00000 0.00016 0.00016 -0.58280 D3 0.01046 0.00000 0.00000 -0.00001 -0.00001 0.01045 D4 2.97004 -0.00002 0.00000 0.00013 0.00013 2.97016 D5 -1.92113 0.00004 0.00000 0.00160 0.00160 -1.91953 D6 1.03845 0.00002 0.00000 0.00173 0.00173 1.04018 D7 -3.08602 -0.00003 0.00000 -0.00113 -0.00113 -3.08716 D8 -0.94166 -0.00001 0.00000 -0.00143 -0.00143 -0.94309 D9 1.05143 -0.00002 0.00000 -0.00115 -0.00114 1.05029 D10 -0.90716 -0.00003 0.00000 -0.00093 -0.00093 -0.90809 D11 1.23720 -0.00001 0.00000 -0.00123 -0.00123 1.23597 D12 -3.05289 -0.00001 0.00000 -0.00094 -0.00095 -3.05384 D13 -2.96265 0.00002 0.00000 -0.00080 -0.00080 -2.96345 D14 -0.00094 0.00000 0.00000 0.00012 0.00012 -0.00082 D15 0.00014 0.00000 0.00000 -0.00064 -0.00064 -0.00051 D16 2.96184 -0.00002 0.00000 0.00028 0.00028 2.96212 D17 0.58833 0.00006 0.00000 -0.00317 -0.00317 0.58516 D18 -2.97483 0.00005 0.00000 0.00219 0.00219 -2.97264 D19 -1.04306 0.00005 0.00000 0.00181 0.00180 -1.04125 D20 -2.73634 0.00003 0.00000 -0.00228 -0.00227 -2.73861 D21 -0.01631 0.00003 0.00000 0.00308 0.00308 -0.01323 D22 1.91546 0.00002 0.00000 0.00270 0.00270 1.91815 D23 -2.14662 -0.00005 0.00000 0.00268 0.00268 -2.14393 D24 1.38729 -0.00004 0.00000 -0.00232 -0.00232 1.38496 D25 3.05614 0.00001 0.00000 -0.00081 -0.00081 3.05533 D26 -1.23504 0.00003 0.00000 0.00018 0.00018 -1.23486 D27 0.91021 0.00005 0.00000 -0.00069 -0.00069 0.90952 D28 -1.04867 0.00001 0.00000 -0.00001 -0.00001 -1.04868 D29 0.94334 0.00002 0.00000 0.00098 0.00098 0.94432 D30 3.08859 0.00005 0.00000 0.00012 0.00012 3.08871 D31 -2.15325 0.00004 0.00000 0.00103 0.00103 -2.15222 D32 -0.00146 0.00001 0.00000 0.00068 0.00068 -0.00079 D33 0.45537 0.00001 0.00000 0.00049 0.00049 0.45586 D34 -1.78848 0.00001 0.00000 0.00105 0.00105 -1.78743 D35 1.77849 -0.00001 0.00000 0.00029 0.00029 1.77877 D36 -0.45845 0.00001 0.00000 0.00094 0.00094 -0.45751 D37 -0.00162 0.00001 0.00000 0.00075 0.00075 -0.00087 D38 -2.24547 0.00001 0.00000 0.00131 0.00132 -2.24416 D39 1.32150 -0.00001 0.00000 0.00055 0.00055 1.32205 D40 -1.78572 0.00001 0.00000 0.00332 0.00332 -1.78240 D41 -1.32889 0.00002 0.00000 0.00314 0.00314 -1.32576 D42 2.71044 0.00001 0.00000 0.00370 0.00370 2.71414 D43 -0.00577 0.00000 0.00000 0.00293 0.00293 -0.00284 D44 1.79172 0.00000 0.00000 -0.00319 -0.00319 1.78853 D45 2.24855 0.00000 0.00000 -0.00338 -0.00338 2.24517 D46 0.00470 0.00000 0.00000 -0.00282 -0.00282 0.00188 D47 -2.71151 -0.00002 0.00000 -0.00358 -0.00358 -2.71510 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.005971 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-1.139799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492064 1.379336 -0.502631 2 1 0 0.156899 1.036155 -1.476381 3 1 0 0.456931 2.454850 -0.391120 4 6 0 1.309991 0.608765 0.297517 5 1 0 1.926955 1.078748 1.062960 6 6 0 1.204025 -0.798507 0.293520 7 1 0 1.743613 -1.360071 1.055626 8 6 0 0.279290 -1.433174 -0.510205 9 1 0 0.001160 -1.038269 -1.482476 10 1 0 0.085379 -2.492503 -0.405911 11 6 0 -1.503366 -0.581909 0.240458 12 1 0 -2.065288 -1.095660 -0.529593 13 1 0 -1.388979 -1.146542 1.158009 14 6 0 -1.401544 0.795971 0.244322 15 1 0 -1.204100 1.332924 1.164178 16 1 0 -1.879006 1.391375 -0.523646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085494 0.000000 3 H 1.081850 1.811216 0.000000 4 C 1.379500 2.158471 2.147082 0.000000 5 H 2.144840 3.095669 2.483743 1.089694 0.000000 6 C 2.425643 2.755904 3.407523 1.411261 2.153776 7 H 3.391001 3.830225 4.278113 2.153851 2.445712 8 C 2.820557 2.654442 3.893901 2.425752 3.391077 9 H 2.654410 2.080271 3.687907 2.755745 3.830103 10 H 3.894339 3.688150 4.961307 3.407689 4.278179 11 C 2.894892 2.884814 3.669272 3.055477 3.898896 12 H 3.558985 3.221670 4.357394 3.870618 4.816874 13 H 3.560352 3.754186 4.333267 3.332565 3.994542 14 C 2.117546 2.333935 2.570913 2.718510 3.439336 15 H 2.378524 2.985455 2.537064 2.756114 3.142985 16 H 2.371193 2.275696 2.570047 3.384743 4.135262 6 7 8 9 10 6 C 0.000000 7 H 1.089640 0.000000 8 C 1.379823 2.145090 0.000000 9 H 2.158364 3.095426 1.085642 0.000000 10 H 2.147136 2.483593 1.081968 1.811320 0.000000 11 C 2.716559 3.436991 2.113293 2.332459 2.567542 12 H 3.384409 4.134073 2.368826 2.276288 2.567457 13 H 2.755383 3.141530 2.376598 2.986029 2.535979 14 C 3.055121 3.898556 2.891989 2.883374 3.667124 15 H 3.331683 3.994123 3.557429 3.752330 4.331492 16 H 3.868904 4.815384 3.554785 3.218314 4.353984 11 12 13 14 15 11 C 0.000000 12 H 1.082901 0.000000 13 H 1.083418 1.818786 0.000000 14 C 1.381642 2.148899 2.146703 0.000000 15 H 2.146952 3.083589 2.486357 1.083253 0.000000 16 H 2.149142 2.494009 3.083685 1.082706 1.818698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393560 -1.407665 0.509523 2 1 0 0.073854 -1.040759 1.479815 3 1 0 0.288598 -2.478807 0.399813 4 6 0 1.266885 -0.694582 -0.285358 5 1 0 1.857737 -1.206047 -1.044786 6 6 0 1.253768 0.716618 -0.284962 7 1 0 1.835300 1.239561 -1.043689 8 6 0 0.366356 1.412761 0.509894 9 1 0 0.054980 1.039426 1.480607 10 1 0 0.243457 2.482294 0.401954 11 6 0 -1.462349 0.678816 -0.253763 12 1 0 -1.995436 1.230342 0.510641 13 1 0 -1.303623 1.232421 -1.171434 14 6 0 -1.451433 -0.702784 -0.254117 15 1 0 -1.282339 -1.253844 -1.171274 16 1 0 -1.973251 -1.263568 0.511048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991272 3.8646088 2.4549871 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 144.0401789440 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\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000335 0.000019 0.010164 Ang= 1.17 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) = 0.112860297715 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075585 0.000041525 -0.000012330 2 1 -0.000025611 -0.000008835 0.000014517 3 1 0.000027548 0.000015405 -0.000012301 4 6 -0.000018035 0.000041553 -0.000011104 5 1 -0.000008703 -0.000002181 0.000006999 6 6 -0.000094399 -0.000083672 -0.000073700 7 1 -0.000015197 0.000004048 0.000013220 8 6 0.000296622 -0.000035330 -0.000054934 9 1 -0.000045437 -0.000001433 0.000032623 10 1 -0.000018909 0.000016164 0.000011977 11 6 -0.000234383 0.000162518 0.000102973 12 1 0.000061049 -0.000001510 -0.000005708 13 1 0.000023647 -0.000000934 -0.000022300 14 6 -0.000070960 -0.000148742 0.000031067 15 1 0.000023682 0.000000547 -0.000003618 16 1 0.000023501 0.000000878 -0.000017382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296622 RMS 0.000073061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120888 RMS 0.000025187 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 --- -0.06127 0.00187 0.00729 0.00855 0.00952 Eigenvalues --- 0.01276 0.01356 0.01520 0.01649 0.01894 Eigenvalues --- 0.02112 0.02462 0.02649 0.02758 0.03226 Eigenvalues --- 0.03470 0.04107 0.04306 0.04634 0.05455 Eigenvalues --- 0.05868 0.06158 0.06659 0.08060 0.09331 Eigenvalues --- 0.10755 0.10962 0.12185 0.21726 0.22599 Eigenvalues --- 0.24964 0.26079 0.26448 0.27057 0.27205 Eigenvalues --- 0.27304 0.27687 0.27903 0.39987 0.59537 Eigenvalues --- 0.61049 0.67866 Eigenvectors required to have negative eigenvalues: R12 R4 D2 D17 D1 1 0.53648 0.49927 0.21867 -0.20828 0.19381 A17 D20 D42 D47 R7 1 0.18661 -0.18401 0.16708 -0.15779 0.12394 RFO step: Lambda0=6.379327673D-07 Lambda=-3.33804633D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036854 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05129 -0.00001 0.00000 0.00005 0.00005 2.05134 R2 2.04440 0.00001 0.00000 0.00009 0.00009 2.04449 R3 2.60688 -0.00003 0.00000 0.00037 0.00037 2.60725 R4 4.00158 0.00007 0.00000 -0.00350 -0.00350 3.99809 R5 4.41050 0.00001 0.00000 -0.00142 -0.00142 4.40908 R6 2.05922 0.00000 0.00000 -0.00002 -0.00002 2.05920 R7 2.66690 0.00004 0.00000 -0.00035 -0.00035 2.66654 R8 2.05912 0.00000 0.00000 0.00003 0.00003 2.05915 R9 2.60749 -0.00012 0.00000 0.00009 0.00009 2.60757 R10 2.05157 -0.00001 0.00000 -0.00007 -0.00007 2.05149 R11 2.04462 -0.00001 0.00000 -0.00002 -0.00002 2.04461 R12 3.99355 0.00012 0.00000 -0.00006 -0.00006 3.99349 R13 4.40771 0.00003 0.00000 0.00091 0.00091 4.40862 R14 4.30156 -0.00001 0.00000 0.00035 0.00035 4.30191 R15 2.04639 -0.00003 0.00000 -0.00011 -0.00011 2.04627 R16 2.04736 -0.00002 0.00000 -0.00008 -0.00008 2.04728 R17 2.61093 -0.00010 0.00000 0.00025 0.00025 2.61117 R18 2.04705 0.00000 0.00000 0.00007 0.00007 2.04712 R19 2.04602 0.00000 0.00000 0.00009 0.00009 2.04610 A1 1.97875 0.00001 0.00000 -0.00009 -0.00009 1.97866 A2 2.12562 -0.00001 0.00000 -0.00022 -0.00022 2.12540 A3 2.11155 0.00000 0.00000 -0.00036 -0.00036 2.11119 A4 1.78081 0.00003 0.00000 0.00071 0.00071 1.78152 A5 1.74338 -0.00001 0.00000 0.00018 0.00018 1.74356 A6 2.09695 0.00000 0.00000 -0.00012 -0.00012 2.09683 A7 2.10696 0.00000 0.00000 -0.00008 -0.00008 2.10689 A8 2.06528 0.00000 0.00000 0.00016 0.00016 2.06545 A9 2.06547 -0.00001 0.00000 0.00006 0.00006 2.06553 A10 2.10672 0.00001 0.00000 0.00003 0.00003 2.10675 A11 2.09696 -0.00001 0.00000 -0.00012 -0.00012 2.09684 A12 2.12473 0.00002 0.00000 0.00022 0.00022 2.12495 A13 2.11099 0.00000 0.00000 -0.00007 -0.00007 2.11092 A14 1.74482 0.00000 0.00000 -0.00048 -0.00049 1.74433 A15 1.97856 0.00000 0.00000 -0.00005 -0.00005 1.97851 A16 1.78131 -0.00001 0.00000 -0.00021 -0.00021 1.78110 A17 1.41871 0.00004 0.00000 -0.00036 -0.00036 1.41835 A18 1.56482 -0.00002 0.00000 -0.00017 -0.00017 1.56465 A19 1.57263 0.00000 0.00000 0.00045 0.00045 1.57309 A20 1.91829 -0.00001 0.00000 -0.00038 -0.00038 1.91791 A21 2.04375 -0.00001 0.00000 0.00030 0.00030 2.04405 A22 1.72101 0.00000 0.00000 -0.00021 -0.00021 1.72081 A23 1.99300 -0.00001 0.00000 -0.00001 -0.00001 1.99299 A24 2.10989 0.00002 0.00000 0.00004 0.00004 2.10993 A25 2.10550 0.00000 0.00000 0.00002 0.00002 2.10552 A26 1.91735 0.00002 0.00000 0.00058 0.00058 1.91793 A27 1.57078 -0.00001 0.00000 0.00078 0.00078 1.57156 A28 1.56345 -0.00002 0.00000 0.00029 0.00029 1.56374 A29 1.72114 0.00002 0.00000 0.00038 0.00038 1.72152 A30 2.04129 -0.00001 0.00000 0.00097 0.00097 2.04226 A31 1.28172 -0.00002 0.00000 0.00015 0.00015 1.28187 A32 2.10615 -0.00001 0.00000 -0.00028 -0.00028 2.10587 A33 2.11057 0.00001 0.00000 -0.00034 -0.00034 2.11023 A34 1.99336 0.00000 0.00000 -0.00005 -0.00005 1.99331 D1 2.74067 0.00003 0.00000 -0.00104 -0.00104 2.73963 D2 -0.58280 0.00003 0.00000 -0.00124 -0.00124 -0.58404 D3 0.01045 0.00002 0.00000 0.00095 0.00095 0.01140 D4 2.97016 0.00002 0.00000 0.00075 0.00075 2.97091 D5 -1.91953 -0.00001 0.00000 0.00010 0.00010 -1.91943 D6 1.04018 -0.00001 0.00000 -0.00011 -0.00011 1.04008 D7 -3.08716 0.00001 0.00000 0.00001 0.00001 -3.08714 D8 -0.94309 0.00000 0.00000 0.00018 0.00018 -0.94291 D9 1.05029 0.00000 0.00000 0.00013 0.00013 1.05041 D10 -0.90809 0.00001 0.00000 -0.00005 -0.00005 -0.90815 D11 1.23597 0.00001 0.00000 0.00011 0.00011 1.23609 D12 -3.05384 0.00001 0.00000 0.00006 0.00006 -3.05378 D13 -2.96345 0.00000 0.00000 0.00087 0.00087 -2.96258 D14 -0.00082 0.00000 0.00000 0.00065 0.00065 -0.00018 D15 -0.00051 0.00001 0.00000 0.00064 0.00064 0.00014 D16 2.96212 0.00001 0.00000 0.00042 0.00042 2.96254 D17 0.58516 -0.00004 0.00000 0.00026 0.00026 0.58542 D18 -2.97264 0.00001 0.00000 0.00052 0.00052 -2.97212 D19 -1.04125 0.00000 0.00000 -0.00012 -0.00012 -1.04138 D20 -2.73861 -0.00004 0.00000 0.00005 0.00005 -2.73856 D21 -0.01323 0.00001 0.00000 0.00031 0.00031 -0.01292 D22 1.91815 0.00000 0.00000 -0.00033 -0.00033 1.91783 D23 -2.14393 0.00003 0.00000 0.00036 0.00036 -2.14358 D24 1.38496 -0.00002 0.00000 0.00013 0.00013 1.38509 D25 3.05533 0.00001 0.00000 -0.00003 -0.00003 3.05529 D26 -1.23486 0.00000 0.00000 -0.00005 -0.00005 -1.23491 D27 0.90952 0.00000 0.00000 0.00008 0.00008 0.90961 D28 -1.04868 0.00001 0.00000 -0.00037 -0.00037 -1.04905 D29 0.94432 0.00000 0.00000 -0.00039 -0.00039 0.94393 D30 3.08871 0.00000 0.00000 -0.00026 -0.00026 3.08845 D31 -2.15222 0.00000 0.00000 -0.00027 -0.00027 -2.15249 D32 -0.00079 0.00000 0.00000 0.00003 0.00003 -0.00076 D33 0.45586 0.00000 0.00000 0.00023 0.00023 0.45608 D34 -1.78743 0.00000 0.00000 -0.00122 -0.00122 -1.78865 D35 1.77877 -0.00001 0.00000 0.00062 0.00062 1.77940 D36 -0.45751 0.00001 0.00000 0.00011 0.00011 -0.45740 D37 -0.00087 0.00001 0.00000 0.00031 0.00031 -0.00056 D38 -2.24416 0.00001 0.00000 -0.00113 -0.00113 -2.24529 D39 1.32205 0.00000 0.00000 0.00071 0.00071 1.32276 D40 -1.78240 0.00002 0.00000 0.00049 0.00049 -1.78191 D41 -1.32576 0.00002 0.00000 0.00069 0.00069 -1.32507 D42 2.71414 0.00002 0.00000 -0.00076 -0.00076 2.71338 D43 -0.00284 0.00001 0.00000 0.00109 0.00109 -0.00175 D44 1.78853 -0.00001 0.00000 0.00035 0.00035 1.78888 D45 2.24517 -0.00001 0.00000 0.00054 0.00054 2.24572 D46 0.00188 -0.00001 0.00000 -0.00090 -0.00090 0.00098 D47 -2.71510 -0.00002 0.00000 0.00094 0.00094 -2.71415 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001828 0.001800 NO RMS Displacement 0.000369 0.001200 YES Predicted change in Energy= 1.520675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491169 1.379210 -0.502399 2 1 0 0.156715 1.036245 -1.476502 3 1 0 0.456675 2.454806 -0.391033 4 6 0 1.309651 0.608657 0.297535 5 1 0 1.926642 1.078828 1.062828 6 6 0 1.203850 -0.798439 0.293493 7 1 0 1.743115 -1.360008 1.055844 8 6 0 0.279372 -1.433252 -0.510493 9 1 0 0.001482 -1.038710 -1.482936 10 1 0 0.085281 -2.492505 -0.405866 11 6 0 -1.503032 -0.581859 0.240533 12 1 0 -2.064945 -1.095474 -0.529531 13 1 0 -1.389014 -1.146424 1.158122 14 6 0 -1.400577 0.796106 0.244233 15 1 0 -1.203809 1.332906 1.164364 16 1 0 -1.878552 1.391402 -0.523565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085523 0.000000 3 H 1.081896 1.811224 0.000000 4 C 1.379695 2.158541 2.147082 0.000000 5 H 2.144935 3.095585 2.483511 1.089684 0.000000 6 C 2.425595 2.755982 3.407410 1.411074 2.153703 7 H 3.390989 3.830335 4.277988 2.153732 2.445742 8 C 2.820437 2.654549 3.893931 2.425649 3.391074 9 H 2.654728 2.080763 3.688374 2.755939 3.830290 10 H 3.894129 3.688284 4.961254 3.407500 4.278094 11 C 2.893886 2.884654 3.668877 3.054793 3.898296 12 H 3.557881 3.221297 4.356861 3.869883 4.816219 13 H 3.559669 3.754273 4.333048 3.332223 3.994296 14 C 2.115696 2.333185 2.569870 2.717225 3.438082 15 H 2.377645 2.985500 2.536756 2.755615 3.142386 16 H 2.369847 2.275200 2.569373 3.384011 4.134470 6 7 8 9 10 6 C 0.000000 7 H 1.089655 0.000000 8 C 1.379869 2.145069 0.000000 9 H 2.158499 3.095468 1.085602 0.000000 10 H 2.147128 2.483457 1.081959 1.811249 0.000000 11 C 2.716048 3.436236 2.113261 2.332942 2.567321 12 H 3.383876 4.133365 2.368603 2.276471 2.567189 13 H 2.755290 3.141069 2.376986 2.986682 2.536049 14 C 3.054184 3.897478 2.891691 2.883649 3.666793 15 H 3.331346 3.993485 3.557612 3.753064 4.331414 16 H 3.868357 4.814692 3.554642 3.218752 4.353760 11 12 13 14 15 11 C 0.000000 12 H 1.082841 0.000000 13 H 1.083376 1.818695 0.000000 14 C 1.381774 2.148994 2.146800 0.000000 15 H 2.146933 3.083483 2.486245 1.083287 0.000000 16 H 2.149098 2.493859 3.083550 1.082752 1.818737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389861 -1.408198 0.509477 2 1 0 0.071536 -1.040792 1.480066 3 1 0 0.283408 -2.479268 0.400054 4 6 0 1.265186 -0.697011 -0.285243 5 1 0 1.855065 -1.209938 -1.044426 6 6 0 1.255024 0.714026 -0.284985 7 1 0 1.837306 1.235739 -1.044005 8 6 0 0.369228 1.412164 0.510003 9 1 0 0.057332 1.039923 1.480926 10 1 0 0.248276 2.481861 0.401583 11 6 0 -1.460654 0.681607 -0.253995 12 1 0 -1.992676 1.234156 0.510327 13 1 0 -1.301163 1.234732 -1.171774 14 6 0 -1.451858 -0.700140 -0.253998 15 1 0 -1.284482 -1.251457 -1.171356 16 1 0 -1.975324 -1.259643 0.511045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991889 3.8667363 2.4559375 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 144.0491226381 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\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000050 0.000039 0.001002 Ang= 0.12 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) = 0.112860249854 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 -0.000148835 0.000013322 -0.000004970 2 1 0.000005907 -0.000001993 -0.000006394 3 1 0.000002822 0.000005777 -0.000005661 4 6 0.000056066 -0.000092233 0.000052584 5 1 -0.000000294 -0.000001608 0.000001310 6 6 0.000036691 0.000063388 0.000023136 7 1 0.000004100 0.000000375 -0.000002393 8 6 -0.000063593 -0.000010468 -0.000005812 9 1 -0.000016038 0.000004432 0.000013943 10 1 -0.000002598 0.000001789 0.000000228 11 6 0.000024789 -0.000098935 -0.000022561 12 1 0.000009775 -0.000000136 -0.000009150 13 1 0.000007890 0.000000242 -0.000000954 14 6 0.000099102 0.000110585 -0.000040730 15 1 -0.000002979 0.000001845 0.000009475 16 1 -0.000012806 0.000003621 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148835 RMS 0.000041499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092824 RMS 0.000017061 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 --- -0.07440 0.00183 0.00589 0.00836 0.00983 Eigenvalues --- 0.01349 0.01407 0.01567 0.01689 0.01887 Eigenvalues --- 0.02111 0.02452 0.02638 0.02759 0.03161 Eigenvalues --- 0.03606 0.04099 0.04303 0.04612 0.05454 Eigenvalues --- 0.05878 0.06193 0.06665 0.08057 0.09312 Eigenvalues --- 0.10754 0.10960 0.12184 0.21724 0.22599 Eigenvalues --- 0.24965 0.26079 0.26447 0.27057 0.27204 Eigenvalues --- 0.27303 0.27686 0.27902 0.39794 0.59453 Eigenvalues --- 0.61040 0.67616 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.58435 0.46730 0.23467 0.21010 -0.18079 A17 D20 D42 D47 R7 1 0.16679 -0.15740 0.15500 -0.15076 0.13542 RFO step: Lambda0=1.520641364D-07 Lambda=-2.97852384D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058476 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00001 0.00000 0.00006 0.00006 2.05140 R2 2.04449 0.00001 0.00000 0.00005 0.00005 2.04453 R3 2.60725 0.00009 0.00000 0.00014 0.00014 2.60738 R4 3.99809 -0.00007 0.00000 -0.00162 -0.00162 3.99647 R5 4.40908 -0.00001 0.00000 -0.00044 -0.00044 4.40864 R6 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R7 2.66654 -0.00004 0.00000 0.00001 0.00001 2.66656 R8 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R9 2.60757 0.00005 0.00000 -0.00019 -0.00019 2.60739 R10 2.05149 0.00000 0.00000 -0.00009 -0.00009 2.05140 R11 2.04461 0.00000 0.00000 -0.00007 -0.00007 2.04454 R12 3.99349 -0.00003 0.00000 0.00266 0.00266 3.99614 R13 4.40862 -0.00002 0.00000 -0.00093 -0.00093 4.40769 R14 4.30191 -0.00001 0.00000 -0.00274 -0.00274 4.29917 R15 2.04627 0.00000 0.00000 -0.00008 -0.00008 2.04619 R16 2.04728 0.00000 0.00000 -0.00008 -0.00008 2.04720 R17 2.61117 0.00008 0.00000 -0.00003 -0.00003 2.61114 R18 2.04712 0.00001 0.00000 0.00008 0.00008 2.04719 R19 2.04610 0.00001 0.00000 0.00008 0.00008 2.04619 A1 1.97866 0.00000 0.00000 -0.00002 -0.00002 1.97864 A2 2.12540 -0.00001 0.00000 -0.00019 -0.00019 2.12520 A3 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11114 A4 1.78152 0.00000 0.00000 -0.00021 -0.00021 1.78132 A5 1.74356 0.00000 0.00000 0.00038 0.00038 1.74394 A6 2.09683 0.00000 0.00000 0.00000 0.00000 2.09683 A7 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A8 2.06545 0.00000 0.00000 -0.00001 -0.00001 2.06544 A9 2.06553 0.00000 0.00000 -0.00008 -0.00008 2.06545 A10 2.10675 0.00000 0.00000 0.00013 0.00013 2.10687 A11 2.09684 0.00000 0.00000 0.00000 0.00000 2.09683 A12 2.12495 0.00000 0.00000 0.00032 0.00032 2.12526 A13 2.11092 0.00000 0.00000 0.00020 0.00020 2.11112 A14 1.74433 0.00000 0.00000 -0.00026 -0.00026 1.74408 A15 1.97851 0.00000 0.00000 0.00008 0.00008 1.97858 A16 1.78110 0.00000 0.00000 0.00045 0.00045 1.78155 A17 1.41835 -0.00001 0.00000 0.00187 0.00187 1.42023 A18 1.56465 0.00000 0.00000 -0.00063 -0.00063 1.56402 A19 1.57309 -0.00001 0.00000 -0.00108 -0.00108 1.57201 A20 1.91791 0.00000 0.00000 0.00006 0.00006 1.91797 A21 2.04405 0.00000 0.00000 -0.00109 -0.00109 2.04296 A22 1.72081 0.00000 0.00000 0.00037 0.00037 1.72118 A23 1.99299 0.00000 0.00000 0.00027 0.00027 1.99326 A24 2.10993 0.00000 0.00000 0.00018 0.00018 2.11012 A25 2.10552 0.00000 0.00000 0.00021 0.00021 2.10573 A26 1.91793 0.00000 0.00000 -0.00008 -0.00008 1.91785 A27 1.57156 0.00000 0.00000 0.00045 0.00045 1.57201 A28 1.56374 0.00001 0.00000 0.00022 0.00022 1.56396 A29 1.72152 -0.00001 0.00000 -0.00039 -0.00039 1.72113 A30 2.04226 0.00001 0.00000 0.00060 0.00060 2.04286 A31 1.28187 0.00000 0.00000 0.00042 0.00042 1.28229 A32 2.10587 0.00000 0.00000 -0.00011 -0.00011 2.10576 A33 2.11023 0.00000 0.00000 -0.00009 -0.00009 2.11015 A34 1.99331 0.00000 0.00000 -0.00004 -0.00004 1.99328 D1 2.73963 -0.00002 0.00000 0.00002 0.00002 2.73965 D2 -0.58404 -0.00002 0.00000 -0.00006 -0.00006 -0.58410 D3 0.01140 0.00001 0.00000 0.00082 0.00082 0.01222 D4 2.97091 0.00001 0.00000 0.00074 0.00074 2.97166 D5 -1.91943 0.00001 0.00000 0.00083 0.00083 -1.91860 D6 1.04008 0.00001 0.00000 0.00075 0.00075 1.04083 D7 -3.08714 0.00000 0.00000 -0.00061 -0.00061 -3.08776 D8 -0.94291 0.00000 0.00000 -0.00055 -0.00055 -0.94346 D9 1.05041 0.00000 0.00000 -0.00059 -0.00059 1.04982 D10 -0.90815 0.00000 0.00000 -0.00060 -0.00060 -0.90875 D11 1.23609 0.00000 0.00000 -0.00055 -0.00055 1.23554 D12 -3.05378 0.00000 0.00000 -0.00059 -0.00059 -3.05436 D13 -2.96258 0.00000 0.00000 -0.00042 -0.00042 -2.96300 D14 -0.00018 0.00000 0.00000 -0.00016 -0.00016 -0.00033 D15 0.00014 0.00000 0.00000 -0.00049 -0.00049 -0.00035 D16 2.96254 0.00000 0.00000 -0.00023 -0.00023 2.96231 D17 0.58542 0.00001 0.00000 -0.00128 -0.00128 0.58415 D18 -2.97212 0.00000 0.00000 0.00045 0.00045 -2.97167 D19 -1.04138 0.00000 0.00000 0.00091 0.00091 -1.04047 D20 -2.73856 0.00000 0.00000 -0.00103 -0.00103 -2.73958 D21 -0.01292 0.00000 0.00000 0.00070 0.00070 -0.01222 D22 1.91783 0.00000 0.00000 0.00116 0.00116 1.91899 D23 -2.14358 0.00000 0.00000 0.00151 0.00151 -2.14207 D24 1.38509 0.00000 0.00000 -0.00012 -0.00012 1.38498 D25 3.05529 0.00000 0.00000 -0.00087 -0.00087 3.05442 D26 -1.23491 0.00000 0.00000 -0.00060 -0.00060 -1.23550 D27 0.90961 0.00000 0.00000 -0.00082 -0.00082 0.90879 D28 -1.04905 0.00000 0.00000 -0.00059 -0.00059 -1.04964 D29 0.94393 0.00000 0.00000 -0.00032 -0.00031 0.94362 D30 3.08845 0.00000 0.00000 -0.00054 -0.00054 3.08791 D31 -2.15249 0.00000 0.00000 -0.00057 -0.00057 -2.15306 D32 -0.00076 0.00000 0.00000 0.00070 0.00070 -0.00006 D33 0.45608 0.00000 0.00000 0.00063 0.00063 0.45671 D34 -1.78865 0.00000 0.00000 0.00024 0.00024 -1.78841 D35 1.77940 0.00000 0.00000 0.00089 0.00089 1.78029 D36 -0.45740 0.00000 0.00000 0.00048 0.00048 -0.45691 D37 -0.00056 0.00000 0.00000 0.00040 0.00040 -0.00015 D38 -2.24529 0.00000 0.00000 0.00002 0.00002 -2.24527 D39 1.32276 0.00000 0.00000 0.00067 0.00067 1.32343 D40 -1.78191 0.00000 0.00000 0.00136 0.00136 -1.78055 D41 -1.32507 0.00000 0.00000 0.00128 0.00128 -1.32379 D42 2.71338 0.00000 0.00000 0.00090 0.00090 2.71428 D43 -0.00175 0.00000 0.00000 0.00155 0.00155 -0.00021 D44 1.78888 0.00000 0.00000 -0.00051 -0.00051 1.78836 D45 2.24572 0.00000 0.00000 -0.00059 -0.00059 2.24513 D46 0.00098 0.00000 0.00000 -0.00097 -0.00097 0.00001 D47 -2.71415 0.00000 0.00000 -0.00032 -0.00032 -2.71448 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001723 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-7.289553D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.1157 -DE/DX = -0.0001 ! ! R5 R(2,14) 2.3332 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3799 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.082 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1133 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2765 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.369 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7763 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9624 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0737 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.8985 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1396 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7158 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3463 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7078 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1399 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7505 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9467 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.943 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.36 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0495 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.2655 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6477 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.1312 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.888 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.1154 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5949 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1899 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8903 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6377 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8892 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0439 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5954 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6359 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0129 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4459 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6575 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9074 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2085 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9692 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4633 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6532 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2207 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9755 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.5921 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.8803 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0246 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1843 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0331 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.8227 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -174.9685 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7434 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.01 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0079 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7412 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 33.5424 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -170.29 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6664 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.9079 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.7403 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.8833 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.8179 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 79.3601 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.0554 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.755 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.1166 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -60.1062 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 54.0833 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.955 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -123.3284 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0435 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1316 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.4822 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.952 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) -26.2069 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0319 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.6456 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 75.7885 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0958 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.9208 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4655 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.1004 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.495 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.67 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0563 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491169 1.379210 -0.502399 2 1 0 0.156715 1.036245 -1.476502 3 1 0 0.456675 2.454806 -0.391033 4 6 0 1.309651 0.608657 0.297535 5 1 0 1.926642 1.078828 1.062828 6 6 0 1.203850 -0.798439 0.293493 7 1 0 1.743115 -1.360008 1.055844 8 6 0 0.279372 -1.433252 -0.510493 9 1 0 0.001482 -1.038710 -1.482936 10 1 0 0.085281 -2.492505 -0.405866 11 6 0 -1.503032 -0.581859 0.240533 12 1 0 -2.064945 -1.095474 -0.529531 13 1 0 -1.389014 -1.146424 1.158122 14 6 0 -1.400577 0.796106 0.244233 15 1 0 -1.203809 1.332906 1.164364 16 1 0 -1.878552 1.391402 -0.523565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085523 0.000000 3 H 1.081896 1.811224 0.000000 4 C 1.379695 2.158541 2.147082 0.000000 5 H 2.144935 3.095585 2.483511 1.089684 0.000000 6 C 2.425595 2.755982 3.407410 1.411074 2.153703 7 H 3.390989 3.830335 4.277988 2.153732 2.445742 8 C 2.820437 2.654549 3.893931 2.425649 3.391074 9 H 2.654728 2.080763 3.688374 2.755939 3.830290 10 H 3.894129 3.688284 4.961254 3.407500 4.278094 11 C 2.893886 2.884654 3.668877 3.054793 3.898296 12 H 3.557881 3.221297 4.356861 3.869883 4.816219 13 H 3.559669 3.754273 4.333048 3.332223 3.994296 14 C 2.115696 2.333185 2.569870 2.717225 3.438082 15 H 2.377645 2.985500 2.536756 2.755615 3.142386 16 H 2.369847 2.275200 2.569373 3.384011 4.134470 6 7 8 9 10 6 C 0.000000 7 H 1.089655 0.000000 8 C 1.379869 2.145069 0.000000 9 H 2.158499 3.095468 1.085602 0.000000 10 H 2.147128 2.483457 1.081959 1.811249 0.000000 11 C 2.716048 3.436236 2.113261 2.332942 2.567321 12 H 3.383876 4.133365 2.368603 2.276471 2.567189 13 H 2.755290 3.141069 2.376986 2.986682 2.536049 14 C 3.054184 3.897478 2.891691 2.883649 3.666793 15 H 3.331346 3.993485 3.557612 3.753064 4.331414 16 H 3.868357 4.814692 3.554642 3.218752 4.353760 11 12 13 14 15 11 C 0.000000 12 H 1.082841 0.000000 13 H 1.083376 1.818695 0.000000 14 C 1.381774 2.148994 2.146800 0.000000 15 H 2.146933 3.083483 2.486245 1.083287 0.000000 16 H 2.149098 2.493859 3.083550 1.082752 1.818737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389861 -1.408198 0.509477 2 1 0 0.071536 -1.040792 1.480066 3 1 0 0.283408 -2.479268 0.400054 4 6 0 1.265186 -0.697011 -0.285243 5 1 0 1.855065 -1.209938 -1.044426 6 6 0 1.255024 0.714026 -0.284985 7 1 0 1.837306 1.235739 -1.044005 8 6 0 0.369228 1.412164 0.510003 9 1 0 0.057332 1.039923 1.480926 10 1 0 0.248276 2.481861 0.401583 11 6 0 -1.460654 0.681607 -0.253995 12 1 0 -1.992676 1.234156 0.510327 13 1 0 -1.301163 1.234732 -1.171774 14 6 0 -1.451858 -0.700140 -0.253998 15 1 0 -1.284482 -1.251457 -1.171356 16 1 0 -1.975324 -1.259643 0.511045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991889 3.8667363 2.4559375 ********************************************************************** 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 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46232 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32530 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09828 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268661 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153685 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862481 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268137 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850830 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865376 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280211 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856168 0.000000 0.000000 0.000000 14 C 0.000000 4.280395 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862564 Mulliken charges: 1 1 C -0.268661 2 H 0.149219 3 H 0.134675 4 C -0.153685 5 H 0.137486 6 C -0.154181 7 H 0.137519 8 C -0.268137 9 H 0.149170 10 H 0.134624 11 C -0.280211 12 H 0.137451 13 H 0.143832 14 C -0.280395 15 H 0.143859 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015233 4 C -0.016199 6 C -0.016662 8 C 0.015657 11 C 0.001072 14 C 0.000900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0019 Z= 0.1478 Tot= 0.5523 N-N= 1.440491226381D+02 E-N=-2.461482413969D+02 KE=-2.102716666601D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|SG3415|31-Oct-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.4911690325,1.3792100252,-0.5023 986887|H,0.1567151018,1.0362450765,-1.4765016368|H,0.4566752749,2.4548 055927,-0.3910332396|C,1.3096510879,0.608656677,0.2975352452|H,1.92664 17197,1.0788282407,1.0628278327|C,1.2038496123,-0.7984389588,0.2934925 101|H,1.7431147467,-1.3600078135,1.055844488|C,0.2793724554,-1.4332518 844,-0.5104930064|H,0.0014817989,-1.0387097428,-1.4829361821|H,0.08528 14725,-2.4925051287,-0.4058657695|C,-1.5030318138,-0.5818592453,0.2405 327605|H,-2.0649445561,-1.0954744433,-0.5295313974|H,-1.3890143418,-1. 1464235632,1.1581223541|C,-1.4005765868,0.7961063337,0.2442333795|H,-1 .2038094125,1.3329055379,1.1643643961|H,-1.8785515914,1.3914022963,-0. 5235650458||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.426 e-009|RMSF=4.150e-005|Dipole=-0.2083622,0.0150845,-0.0598343|PG=C01 [X (C6H10)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:28:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4911690325,1.3792100252,-0.5023986887 H,0,0.1567151018,1.0362450765,-1.4765016368 H,0,0.4566752749,2.4548055927,-0.3910332396 C,0,1.3096510879,0.608656677,0.2975352452 H,0,1.9266417197,1.0788282407,1.0628278327 C,0,1.2038496123,-0.7984389588,0.2934925101 H,0,1.7431147467,-1.3600078135,1.055844488 C,0,0.2793724554,-1.4332518844,-0.5104930064 H,0,0.0014817989,-1.0387097428,-1.4829361821 H,0,0.0852814725,-2.4925051287,-0.4058657695 C,0,-1.5030318138,-0.5818592453,0.2405327605 H,0,-2.0649445561,-1.0954744433,-0.5295313974 H,0,-1.3890143418,-1.1464235632,1.1581223541 C,0,-1.4005765868,0.7961063337,0.2442333795 H,0,-1.2038094125,1.3329055379,1.1643643961 H,0,-1.8785515914,1.3914022963,-0.5235650458 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1157 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3332 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3799 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1133 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3329 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2765 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.369 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7763 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9624 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0737 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.8985 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1396 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7158 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3414 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3463 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7078 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1399 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7505 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9467 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.943 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.36 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0495 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.2655 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.6477 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.1312 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.888 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.1154 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.5949 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1899 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.8903 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6377 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8892 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0439 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.5954 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6359 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0129 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4459 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6575 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9074 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2085 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9692 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4633 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6532 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2207 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9755 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.5921 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -176.8803 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.0246 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 60.1843 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0331 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.8227 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.9685 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.7434 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.01 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0079 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.7412 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) 33.5424 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) -170.29 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -59.6664 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -156.9079 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -0.7403 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.8833 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) -122.8179 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) 79.3601 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.0554 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.755 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.1166 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) -60.1062 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) 54.0833 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) 176.955 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) -123.3284 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0435 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.1316 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -102.4822 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 101.952 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) -26.2069 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0319 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) -128.6456 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) 75.7885 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.0958 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -75.9208 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.4655 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.1004 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 102.495 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 128.67 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0563 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5095 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 0.491169 1.379210 -0.502399 2 1 0 0.156715 1.036245 -1.476502 3 1 0 0.456675 2.454806 -0.391033 4 6 0 1.309651 0.608657 0.297535 5 1 0 1.926642 1.078828 1.062828 6 6 0 1.203850 -0.798439 0.293493 7 1 0 1.743115 -1.360008 1.055844 8 6 0 0.279372 -1.433252 -0.510493 9 1 0 0.001482 -1.038710 -1.482936 10 1 0 0.085281 -2.492505 -0.405866 11 6 0 -1.503032 -0.581859 0.240533 12 1 0 -2.064945 -1.095474 -0.529531 13 1 0 -1.389014 -1.146424 1.158122 14 6 0 -1.400577 0.796106 0.244233 15 1 0 -1.203809 1.332906 1.164364 16 1 0 -1.878552 1.391402 -0.523565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085523 0.000000 3 H 1.081896 1.811224 0.000000 4 C 1.379695 2.158541 2.147082 0.000000 5 H 2.144935 3.095585 2.483511 1.089684 0.000000 6 C 2.425595 2.755982 3.407410 1.411074 2.153703 7 H 3.390989 3.830335 4.277988 2.153732 2.445742 8 C 2.820437 2.654549 3.893931 2.425649 3.391074 9 H 2.654728 2.080763 3.688374 2.755939 3.830290 10 H 3.894129 3.688284 4.961254 3.407500 4.278094 11 C 2.893886 2.884654 3.668877 3.054793 3.898296 12 H 3.557881 3.221297 4.356861 3.869883 4.816219 13 H 3.559669 3.754273 4.333048 3.332223 3.994296 14 C 2.115696 2.333185 2.569870 2.717225 3.438082 15 H 2.377645 2.985500 2.536756 2.755615 3.142386 16 H 2.369847 2.275200 2.569373 3.384011 4.134470 6 7 8 9 10 6 C 0.000000 7 H 1.089655 0.000000 8 C 1.379869 2.145069 0.000000 9 H 2.158499 3.095468 1.085602 0.000000 10 H 2.147128 2.483457 1.081959 1.811249 0.000000 11 C 2.716048 3.436236 2.113261 2.332942 2.567321 12 H 3.383876 4.133365 2.368603 2.276471 2.567189 13 H 2.755290 3.141069 2.376986 2.986682 2.536049 14 C 3.054184 3.897478 2.891691 2.883649 3.666793 15 H 3.331346 3.993485 3.557612 3.753064 4.331414 16 H 3.868357 4.814692 3.554642 3.218752 4.353760 11 12 13 14 15 11 C 0.000000 12 H 1.082841 0.000000 13 H 1.083376 1.818695 0.000000 14 C 1.381774 2.148994 2.146800 0.000000 15 H 2.146933 3.083483 2.486245 1.083287 0.000000 16 H 2.149098 2.493859 3.083550 1.082752 1.818737 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389861 -1.408198 0.509477 2 1 0 0.071536 -1.040792 1.480066 3 1 0 0.283408 -2.479268 0.400054 4 6 0 1.265186 -0.697011 -0.285243 5 1 0 1.855065 -1.209938 -1.044426 6 6 0 1.255024 0.714026 -0.284985 7 1 0 1.837306 1.235739 -1.044005 8 6 0 0.369228 1.412164 0.510003 9 1 0 0.057332 1.039923 1.480926 10 1 0 0.248276 2.481861 0.401583 11 6 0 -1.460654 0.681607 -0.253995 12 1 0 -1.992676 1.234156 0.510327 13 1 0 -1.301163 1.234732 -1.171774 14 6 0 -1.451858 -0.700140 -0.253998 15 1 0 -1.284482 -1.251457 -1.171356 16 1 0 -1.975324 -1.259643 0.511045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991889 3.8667363 2.4559375 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 144.0491226381 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\sg3415\Desktop\Y3 TS comp lab\Exercise 1\Cyclohexene TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860249854 A.U. after 2 cycles NFock= 1 Conv=0.19D-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=4.88D-03 Max=3.24D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.54D-06 Max=1.54D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.09D-07 Max=5.42D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.18D-07 Max=1.40D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.17D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=2.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46232 -0.46104 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32530 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09828 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268661 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850781 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153685 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862514 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154181 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862481 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268137 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850830 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865376 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280211 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856168 0.000000 0.000000 0.000000 14 C 0.000000 4.280395 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.862564 Mulliken charges: 1 1 C -0.268661 2 H 0.149219 3 H 0.134675 4 C -0.153685 5 H 0.137486 6 C -0.154181 7 H 0.137519 8 C -0.268137 9 H 0.149170 10 H 0.134624 11 C -0.280211 12 H 0.137451 13 H 0.143832 14 C -0.280395 15 H 0.143859 16 H 0.137436 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015233 4 C -0.016199 6 C -0.016662 8 C 0.015657 11 C 0.001072 14 C 0.000900 APT charges: 1 1 C -0.220187 2 H 0.122277 3 H 0.154851 4 C -0.193598 5 H 0.154176 6 C -0.195177 7 H 0.154356 8 C -0.219026 9 H 0.122149 10 H 0.154892 11 C -0.303720 12 H 0.150708 13 H 0.135664 14 C -0.303762 15 H 0.135685 16 H 0.150636 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056941 4 C -0.039421 6 C -0.040821 8 C 0.058014 11 C -0.017348 14 C -0.017441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0019 Z= 0.1478 Tot= 0.5523 N-N= 1.440491226381D+02 E-N=-2.461482413985D+02 KE=-2.102716666582D+01 Exact polarizability: 62.781 -0.034 67.152 -6.698 -0.056 33.562 Approx polarizability: 52.500 -0.041 60.148 -7.626 -0.061 24.972 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 --- -949.8767 -2.8926 -0.6278 -0.0069 0.2396 2.9351 Low frequencies --- 4.7497 144.9554 200.4385 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5083637 4.9066767 3.6306269 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 -- -949.8767 144.9552 200.4385 Red. masses -- 6.8282 2.0453 4.7308 Frc consts -- 3.6299 0.0253 0.1120 IR Inten -- 15.7253 0.5785 2.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.25 -0.14 0.11 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.11 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.05 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 9 1 -0.25 -0.08 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 10 1 0.10 0.06 0.06 0.06 0.04 -0.14 -0.25 -0.14 -0.10 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 12 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 13 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.18 0.30 0.09 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 16 1 0.19 -0.05 0.08 0.03 -0.28 -0.37 0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3240 355.1121 406.9720 Red. masses -- 2.6558 2.7487 2.0298 Frc consts -- 0.1160 0.2042 0.1981 IR Inten -- 0.4116 0.6346 1.2586 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.03 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.01 -0.22 0.01 0.05 0.01 0.06 9 1 0.13 -0.22 0.14 -0.01 -0.47 -0.07 0.28 -0.02 0.13 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 13 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 16 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.3697 592.4439 662.1792 Red. masses -- 3.6321 2.3566 1.0870 Frc consts -- 0.4674 0.4873 0.2808 IR Inten -- 3.5507 3.2428 6.0266 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.01 0.13 0.00 -0.09 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.13 0.12 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 11 6 0.27 -0.06 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 713.0762 796.8596 863.2193 Red. masses -- 1.1620 1.2234 1.0313 Frc consts -- 0.3481 0.4577 0.4528 IR Inten -- 23.7477 0.0048 9.0428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 -0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 -0.31 -0.10 -0.30 -0.41 -0.11 -0.33 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 13 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 15 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 16 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.8743 924.1888 926.9580 Red. masses -- 1.2700 1.1334 1.0664 Frc consts -- 0.6032 0.5704 0.5399 IR Inten -- 8.9707 26.7260 0.8840 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.27 -0.26 0.21 -0.27 -0.12 -0.05 -0.04 -0.01 -0.02 3 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 5 1 0.20 -0.06 0.20 -0.34 0.02 -0.27 0.00 0.02 -0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 7 1 0.20 0.06 0.19 -0.33 -0.03 -0.27 0.00 0.02 0.03 8 6 0.03 -0.01 0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 10 1 0.32 0.03 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 13 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 -0.02 -0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6762 973.5090 1035.6102 Red. masses -- 1.3245 1.4211 1.1318 Frc consts -- 0.7112 0.7935 0.7152 IR Inten -- 5.4529 2.0856 0.7723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 2 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.01 -0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.20 0.07 -0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 0.03 -0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 10 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 13 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8567 1092.1107 1092.8684 Red. masses -- 1.4822 1.2392 1.3017 Frc consts -- 0.9589 0.8708 0.9160 IR Inten -- 10.1299 85.7605 27.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 -0.08 0.03 -0.06 -0.02 0.02 -0.01 2 1 -0.15 -0.31 0.10 0.44 -0.11 0.17 0.12 -0.09 0.07 3 1 0.39 0.05 -0.28 0.38 -0.05 0.18 0.15 -0.01 0.01 4 6 0.01 -0.06 -0.07 0.00 0.01 0.02 0.01 -0.02 -0.01 5 1 0.04 -0.20 0.06 0.00 0.01 0.01 0.00 -0.10 0.03 6 6 -0.01 -0.06 0.07 -0.01 -0.02 0.02 -0.01 -0.01 -0.02 7 1 -0.04 -0.20 -0.06 0.00 -0.09 -0.02 0.00 -0.04 -0.03 8 6 -0.01 0.10 -0.04 -0.02 0.00 -0.03 0.08 0.04 0.06 9 1 0.15 -0.31 -0.10 0.14 -0.02 0.03 -0.44 -0.15 -0.18 10 1 -0.39 0.05 0.28 0.07 0.02 0.09 -0.40 -0.05 -0.16 11 6 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.10 0.01 0.03 12 1 0.13 0.02 0.08 0.15 0.02 0.08 -0.38 -0.12 -0.19 13 1 0.20 0.04 0.05 0.16 0.07 0.06 -0.48 -0.05 -0.11 14 6 0.03 0.00 0.01 -0.08 0.01 -0.03 -0.05 0.01 -0.01 15 1 -0.20 0.04 -0.06 0.48 -0.08 0.13 0.12 0.03 0.01 16 1 -0.13 0.01 -0.08 0.39 -0.10 0.20 0.08 -0.04 0.04 22 23 24 A A A Frequencies -- 1132.4077 1176.4601 1247.8449 Red. masses -- 1.4925 1.2990 1.1550 Frc consts -- 1.1276 1.0593 1.0596 IR Inten -- 0.3249 3.2377 0.8765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.61 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 -0.01 -0.01 0.21 -0.60 -0.13 -0.26 0.55 0.22 8 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.01 -0.05 9 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.04 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 16 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0748 1306.1097 1324.1464 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1891 0.3280 23.9190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 3 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 10 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.40 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.10 -0.44 0.22 -0.15 -0.41 0.26 16 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.08 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2314 1388.7212 1443.9075 Red. masses -- 1.1035 2.1699 3.8980 Frc consts -- 1.1471 2.4656 4.7881 IR Inten -- 9.6588 15.5304 1.3772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 2 1 0.14 0.44 -0.09 0.00 -0.32 0.01 -0.25 0.08 -0.09 3 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.22 -0.04 5 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 9 1 -0.15 0.43 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 10 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 12 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9138 1609.7245 2704.6721 Red. masses -- 8.9478 7.0509 1.0872 Frc consts -- 13.5960 10.7645 4.6858 IR Inten -- 1.5948 0.1684 0.7437 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 0.01 0.01 2 1 0.11 -0.13 -0.01 -0.10 0.17 0.09 0.05 -0.04 -0.13 3 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 4 6 -0.13 -0.34 0.11 0.25 0.22 -0.24 0.00 0.00 0.00 5 1 0.01 -0.04 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.16 0.36 0.13 -0.24 0.19 0.23 0.00 0.00 0.00 7 1 0.02 0.01 0.07 0.08 -0.37 -0.01 0.02 0.02 -0.03 8 6 0.13 -0.15 -0.14 0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.12 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 10 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 11 6 0.01 0.39 0.01 0.01 0.00 0.01 -0.02 0.00 0.05 12 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 13 1 0.08 0.00 -0.19 -0.01 -0.02 -0.01 0.06 0.26 -0.39 14 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 15 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 16 1 -0.11 0.00 0.18 0.06 -0.03 0.01 -0.23 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.7086 2711.7433 2735.7989 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4491 10.0082 86.9525 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 -0.18 0.16 0.52 -0.17 0.16 0.50 -0.01 0.01 0.03 3 1 0.05 0.35 0.01 0.05 0.37 0.02 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.10 -0.09 0.13 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.18 -0.17 0.54 0.16 0.15 -0.47 -0.01 -0.01 0.03 10 1 0.06 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.28 0.34 13 1 0.00 0.01 -0.01 0.01 0.07 -0.10 -0.06 -0.27 0.39 14 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.00 -0.02 -0.03 -0.02 0.07 0.10 -0.07 0.27 0.39 16 1 0.03 0.04 -0.05 -0.06 -0.07 0.08 -0.24 -0.29 0.35 37 38 39 A A A Frequencies -- 2752.0780 2758.4436 2762.5933 Red. masses -- 1.0730 1.0530 1.0517 Frc consts -- 4.7882 4.7205 4.7289 IR Inten -- 65.9561 90.8896 28.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 2 1 -0.04 0.03 0.11 0.02 -0.03 -0.07 0.10 -0.12 -0.31 3 1 0.02 0.16 0.01 0.03 0.28 0.03 0.05 0.50 0.05 4 6 0.03 -0.03 -0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 -0.16 0.14 0.20 0.01 0.00 -0.01 6 6 -0.03 -0.03 0.03 0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.36 0.32 -0.47 -0.16 -0.14 0.20 -0.03 -0.02 0.03 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 9 1 0.04 0.03 -0.11 0.02 0.04 -0.07 -0.11 -0.13 0.33 10 1 -0.02 0.16 -0.01 0.04 -0.29 0.03 -0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 -0.01 0.01 0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 13 1 0.01 0.02 -0.04 0.06 0.21 -0.36 -0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 -0.01 0.02 0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 16 1 0.01 0.01 -0.02 -0.18 -0.19 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7567 2771.6721 2774.1541 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.8743 24.8426 140.6052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.02 -0.01 2 1 -0.07 0.07 0.21 0.09 -0.11 -0.29 -0.06 0.08 0.19 3 1 -0.01 -0.11 -0.02 0.06 0.51 0.05 -0.03 -0.27 -0.03 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.05 -0.04 0.03 0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.03 -0.03 0.04 0.04 0.03 -0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.01 9 1 -0.06 -0.07 0.19 0.09 0.12 -0.30 0.06 0.07 -0.18 10 1 -0.01 0.08 -0.01 0.06 -0.52 0.05 0.03 -0.25 0.03 11 6 0.00 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 0.07 -0.07 -0.10 0.13 -0.13 -0.19 0.21 -0.22 -0.30 13 1 -0.03 -0.10 0.16 -0.04 -0.12 0.21 -0.07 -0.22 0.36 14 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 -0.03 0.10 0.17 -0.03 0.11 0.19 0.07 -0.23 -0.38 16 1 0.07 0.08 -0.11 0.12 0.12 -0.17 -0.21 -0.23 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24408 466.73501 734.84817 X 0.99964 -0.00286 -0.02684 Y 0.00286 1.00000 -0.00021 Z 0.02684 0.00013 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18557 0.11787 Rotational constants (GHZ): 4.39919 3.86674 2.45594 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09355 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.56 288.39 391.81 510.93 585.54 (Kelvin) 672.44 852.39 952.73 1025.96 1146.50 1241.98 1291.84 1329.70 1333.68 1373.56 1400.66 1490.01 1507.63 1571.30 1572.39 1629.28 1692.66 1795.37 1867.64 1879.20 1905.15 1911.03 1998.06 2077.46 2310.55 2316.03 3891.41 3897.22 3901.59 3936.20 3959.62 3968.78 3974.75 3976.42 3987.81 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.937 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129125D-45 -45.888990 -105.663305 Total V=0 0.357211D+14 13.552925 31.206763 Vib (Bot) 0.329011D-58 -58.482789 -134.661599 Vib (Bot) 1 0.140084D+01 0.146390 0.337075 Vib (Bot) 2 0.994629D+00 -0.002339 -0.005386 Vib (Bot) 3 0.708832D+00 -0.149457 -0.344137 Vib (Bot) 4 0.517821D+00 -0.285820 -0.658126 Vib (Bot) 5 0.435711D+00 -0.360802 -0.830776 Vib (Bot) 6 0.361700D+00 -0.441652 -1.016941 Vib (Bot) 7 0.253997D+00 -0.595171 -1.370433 Vib (V=0) 0.910177D+01 0.959126 2.208469 Vib (V=0) 1 0.198740D+01 0.298286 0.686828 Vib (V=0) 2 0.161323D+01 0.207697 0.478240 Vib (V=0) 3 0.136743D+01 0.135906 0.312936 Vib (V=0) 4 0.121982D+01 0.086295 0.198702 Vib (V=0) 5 0.116321D+01 0.065657 0.151181 Vib (V=0) 6 0.111711D+01 0.048097 0.110746 Vib (V=0) 7 0.106082D+01 0.025640 0.059038 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134277D+06 5.128002 11.807660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148835 0.000013322 -0.000004970 2 1 0.000005907 -0.000001994 -0.000006394 3 1 0.000002821 0.000005777 -0.000005661 4 6 0.000056068 -0.000092233 0.000052585 5 1 -0.000000294 -0.000001608 0.000001310 6 6 0.000036691 0.000063388 0.000023135 7 1 0.000004100 0.000000374 -0.000002393 8 6 -0.000063594 -0.000010469 -0.000005812 9 1 -0.000016038 0.000004432 0.000013943 10 1 -0.000002597 0.000001789 0.000000227 11 6 0.000024788 -0.000098934 -0.000022561 12 1 0.000009775 -0.000000136 -0.000009151 13 1 0.000007891 0.000000242 -0.000000953 14 6 0.000099103 0.000110585 -0.000040730 15 1 -0.000002979 0.000001845 0.000009474 16 1 -0.000012806 0.000003620 -0.000002050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148835 RMS 0.000041499 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092824 RMS 0.000017061 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 --- -0.09149 0.00164 0.00615 0.00754 0.01017 Eigenvalues --- 0.01230 0.01521 0.01631 0.01865 0.02016 Eigenvalues --- 0.02121 0.02503 0.02570 0.02874 0.03190 Eigenvalues --- 0.03911 0.04280 0.04496 0.04597 0.05589 Eigenvalues --- 0.06031 0.06100 0.06878 0.08286 0.09893 Eigenvalues --- 0.10822 0.10937 0.12412 0.21574 0.22378 Eigenvalues --- 0.24863 0.26006 0.26487 0.26986 0.27081 Eigenvalues --- 0.27194 0.27698 0.27825 0.39931 0.54359 Eigenvalues --- 0.55805 0.63930 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 0.56870 0.51778 0.21212 0.19255 -0.17152 A17 R7 R17 D20 R3 1 0.16759 0.15604 -0.15382 -0.15369 -0.13788 Angle between quadratic step and forces= 83.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056111 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00001 0.00000 0.00007 0.00007 2.05141 R2 2.04449 0.00001 0.00000 0.00005 0.00005 2.04454 R3 2.60725 0.00009 0.00000 0.00013 0.00013 2.60738 R4 3.99809 -0.00007 0.00000 -0.00183 -0.00183 3.99626 R5 4.40908 -0.00001 0.00000 -0.00070 -0.00070 4.40838 R6 2.05920 0.00000 0.00000 -0.00003 -0.00003 2.05918 R7 2.66654 -0.00004 0.00000 0.00006 0.00006 2.66661 R8 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R9 2.60757 0.00005 0.00000 -0.00020 -0.00020 2.60738 R10 2.05149 0.00000 0.00000 -0.00008 -0.00008 2.05141 R11 2.04461 0.00000 0.00000 -0.00007 -0.00007 2.04454 R12 3.99349 -0.00003 0.00000 0.00278 0.00278 3.99626 R13 4.40862 -0.00002 0.00000 -0.00023 -0.00023 4.40839 R14 4.30191 -0.00001 0.00000 -0.00204 -0.00204 4.29987 R15 2.04627 0.00000 0.00000 -0.00008 -0.00008 2.04619 R16 2.04728 0.00000 0.00000 -0.00009 -0.00009 2.04720 R17 2.61117 0.00008 0.00000 -0.00003 -0.00003 2.61114 R18 2.04712 0.00001 0.00000 0.00008 0.00008 2.04720 R19 2.04610 0.00001 0.00000 0.00009 0.00009 2.04619 A1 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97862 A2 2.12540 -0.00001 0.00000 -0.00019 -0.00019 2.12521 A3 2.11119 0.00000 0.00000 -0.00007 -0.00007 2.11113 A4 1.78152 0.00000 0.00000 -0.00018 -0.00018 1.78134 A5 1.74356 0.00000 0.00000 0.00045 0.00045 1.74401 A6 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.06553 0.00000 0.00000 -0.00008 -0.00008 2.06545 A10 2.10675 0.00000 0.00000 0.00009 0.00009 2.10684 A11 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A12 2.12495 0.00000 0.00000 0.00026 0.00026 2.12521 A13 2.11092 0.00000 0.00000 0.00021 0.00021 2.11113 A14 1.74433 0.00000 0.00000 -0.00033 -0.00033 1.74401 A15 1.97851 0.00000 0.00000 0.00011 0.00011 1.97862 A16 1.78110 0.00000 0.00000 0.00024 0.00024 1.78134 A17 1.41835 -0.00001 0.00000 0.00159 0.00159 1.41994 A18 1.56465 0.00000 0.00000 -0.00064 -0.00064 1.56400 A19 1.57309 -0.00001 0.00000 -0.00100 -0.00100 1.57209 A20 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A21 2.04405 0.00000 0.00000 -0.00109 -0.00109 2.04296 A22 1.72081 0.00000 0.00000 0.00032 0.00032 1.72113 A23 1.99299 0.00000 0.00000 0.00026 0.00026 1.99325 A24 2.10993 0.00000 0.00000 0.00020 0.00020 2.11013 A25 2.10552 0.00000 0.00000 0.00022 0.00022 2.10574 A26 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A27 1.57156 0.00000 0.00000 0.00052 0.00052 1.57209 A28 1.56374 0.00001 0.00000 0.00027 0.00027 1.56401 A29 1.72152 -0.00001 0.00000 -0.00039 -0.00039 1.72113 A30 2.04226 0.00001 0.00000 0.00071 0.00071 2.04297 A31 1.28187 0.00000 0.00000 0.00048 0.00048 1.28235 A32 2.10587 0.00000 0.00000 -0.00013 -0.00013 2.10574 A33 2.11023 0.00000 0.00000 -0.00010 -0.00010 2.11013 A34 1.99331 0.00000 0.00000 -0.00007 -0.00007 1.99325 D1 2.73963 -0.00002 0.00000 -0.00010 -0.00010 2.73953 D2 -0.58404 -0.00002 0.00000 -0.00021 -0.00021 -0.58425 D3 0.01140 0.00001 0.00000 0.00079 0.00079 0.01219 D4 2.97091 0.00001 0.00000 0.00068 0.00068 2.97159 D5 -1.91943 0.00001 0.00000 0.00072 0.00072 -1.91871 D6 1.04008 0.00001 0.00000 0.00061 0.00061 1.04069 D7 -3.08714 0.00000 0.00000 -0.00071 -0.00071 -3.08785 D8 -0.94291 0.00000 0.00000 -0.00063 -0.00063 -0.94354 D9 1.05041 0.00000 0.00000 -0.00070 -0.00070 1.04971 D10 -0.90815 0.00000 0.00000 -0.00067 -0.00067 -0.90882 D11 1.23609 0.00000 0.00000 -0.00060 -0.00060 1.23549 D12 -3.05378 0.00000 0.00000 -0.00067 -0.00067 -3.05445 D13 -2.96258 0.00000 0.00000 -0.00003 -0.00003 -2.96261 D14 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D15 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D16 2.96254 0.00000 0.00000 0.00007 0.00007 2.96261 D17 0.58542 0.00001 0.00000 -0.00117 -0.00117 0.58425 D18 -2.97212 0.00000 0.00000 0.00053 0.00053 -2.97159 D19 -1.04138 0.00000 0.00000 0.00069 0.00069 -1.04069 D20 -2.73856 0.00000 0.00000 -0.00097 -0.00097 -2.73953 D21 -0.01292 0.00000 0.00000 0.00073 0.00073 -0.01219 D22 1.91783 0.00000 0.00000 0.00089 0.00089 1.91871 D23 -2.14358 0.00000 0.00000 0.00144 0.00144 -2.14214 D24 1.38509 0.00000 0.00000 -0.00016 -0.00016 1.38493 D25 3.05529 0.00000 0.00000 -0.00085 -0.00085 3.05445 D26 -1.23491 0.00000 0.00000 -0.00058 -0.00058 -1.23549 D27 0.90961 0.00000 0.00000 -0.00078 -0.00078 0.90882 D28 -1.04905 0.00000 0.00000 -0.00066 -0.00066 -1.04971 D29 0.94393 0.00000 0.00000 -0.00039 -0.00039 0.94354 D30 3.08845 0.00000 0.00000 -0.00059 -0.00059 3.08785 D31 -2.15249 0.00000 0.00000 -0.00055 -0.00055 -2.15304 D32 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D33 0.45608 0.00000 0.00000 0.00070 0.00070 0.45678 D34 -1.78865 0.00000 0.00000 0.00018 0.00018 -1.78847 D35 1.77940 0.00000 0.00000 0.00103 0.00103 1.78043 D36 -0.45740 0.00000 0.00000 0.00062 0.00062 -0.45678 D37 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D38 -2.24529 0.00000 0.00000 0.00004 0.00004 -2.24525 D39 1.32276 0.00000 0.00000 0.00089 0.00089 1.32365 D40 -1.78191 0.00000 0.00000 0.00148 0.00148 -1.78043 D41 -1.32507 0.00000 0.00000 0.00142 0.00142 -1.32365 D42 2.71338 0.00000 0.00000 0.00090 0.00090 2.71429 D43 -0.00175 0.00000 0.00000 0.00175 0.00175 0.00000 D44 1.78888 0.00000 0.00000 -0.00041 -0.00041 1.78847 D45 2.24572 0.00000 0.00000 -0.00047 -0.00047 2.24525 D46 0.00098 0.00000 0.00000 -0.00098 -0.00098 0.00000 D47 -2.71415 0.00000 0.00000 -0.00013 -0.00014 -2.71429 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-7.030726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3797 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.1157 -DE/DX = -0.0001 ! ! R5 R(2,14) 2.3332 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3799 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,10) 1.082 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1133 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2765 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0001 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.369 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7763 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9624 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0737 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.8985 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1396 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7158 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3463 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7078 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1399 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7505 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9467 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.943 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.36 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0495 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.2655 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.6477 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.1312 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.888 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.1154 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.5949 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1899 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8903 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6377 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8892 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0439 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.5954 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6359 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0129 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4459 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6575 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9074 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2085 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9692 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4633 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6532 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.2207 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9755 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.5921 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.8803 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0246 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1843 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0331 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.8227 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -174.9685 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7434 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.01 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0079 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7412 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) 33.5424 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) -170.29 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6664 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -156.9079 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -0.7403 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.8833 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) -122.8179 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) 79.3601 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.0554 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.755 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.1166 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) -60.1062 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) 54.0833 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) 176.955 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) -123.3284 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0435 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1316 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.4822 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.952 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) -26.2069 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) -0.0319 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) -128.6456 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) 75.7885 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0958 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.9208 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.4655 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.1004 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.495 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.67 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0563 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5095 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RPM6|ZDO|C6H10|SG3415|31-Oct-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.4911690325,1.3792100252,-0.5023986887|H,0.156 7151018,1.0362450765,-1.4765016368|H,0.4566752749,2.4548055927,-0.3910 332396|C,1.3096510879,0.608656677,0.2975352452|H,1.9266417197,1.078828 2407,1.0628278327|C,1.2038496123,-0.7984389588,0.2934925101|H,1.743114 7467,-1.3600078135,1.055844488|C,0.2793724554,-1.4332518844,-0.5104930 064|H,0.0014817989,-1.0387097428,-1.4829361821|H,0.0852814725,-2.49250 51287,-0.4058657695|C,-1.5030318138,-0.5818592453,0.2405327605|H,-2.06 49445561,-1.0954744433,-0.5295313974|H,-1.3890143418,-1.1464235632,1.1 581223541|C,-1.4005765868,0.7961063337,0.2442333795|H,-1.2038094125,1. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:28:57 2017.