Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12844. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Produc t Distort + Optimisation.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -1.41159 0.09202 0.3272 H -1.40129 0.09157 1.43796 H -2.47593 0.12873 0.03095 C -0.67132 1.3016 -0.1639 H -1.26939 2.14324 -0.49446 C 0.66634 1.3011 -0.17583 C 1.41763 0.09692 0.3093 H 2.47306 0.12687 -0.02275 H 1.25908 2.14229 -0.51832 H 1.44613 0.12333 1.42007 C 0.76993 -1.22204 -0.15465 C -0.77083 -1.20653 -0.19643 H 1.14854 -1.46393 -1.16825 H 1.116 -2.04145 0.50297 H -1.16828 -2.06447 0.38061 H -1.10185 -1.36461 -1.24286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1108 estimate D2E/DX2 ! ! R2 R(1,3) 1.1054 estimate D2E/DX2 ! ! R3 R(1,4) 1.5008 estimate D2E/DX2 ! ! R4 R(1,12) 1.5398 estimate D2E/DX2 ! ! R5 R(4,5) 1.0841 estimate D2E/DX2 ! ! R6 R(4,6) 1.3377 estimate D2E/DX2 ! ! R7 R(6,7) 1.4999 estimate D2E/DX2 ! ! R8 R(6,9) 1.0845 estimate D2E/DX2 ! ! R9 R(7,8) 1.1068 estimate D2E/DX2 ! ! R10 R(7,10) 1.1114 estimate D2E/DX2 ! ! R11 R(7,11) 1.5409 estimate D2E/DX2 ! ! R12 R(11,12) 1.5414 estimate D2E/DX2 ! ! R13 R(11,13) 1.1087 estimate D2E/DX2 ! ! R14 R(11,14) 1.1062 estimate D2E/DX2 ! ! R15 R(12,15) 1.1077 estimate D2E/DX2 ! ! R16 R(12,16) 1.1089 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.077 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.8423 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.6244 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.1292 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.7276 estimate D2E/DX2 ! ! A6 A(4,1,12) 111.2942 estimate D2E/DX2 ! ! A7 A(1,4,5) 116.9599 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.7268 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3133 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.8861 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.3012 estimate D2E/DX2 ! ! A12 A(7,6,9) 116.8117 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.0307 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.4817 estimate D2E/DX2 ! ! A15 A(6,7,11) 112.2875 estimate D2E/DX2 ! ! A16 A(8,7,10) 105.9457 estimate D2E/DX2 ! ! A17 A(8,7,11) 109.4904 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.3911 estimate D2E/DX2 ! ! A19 A(7,11,12) 114.8167 estimate D2E/DX2 ! ! A20 A(7,11,13) 108.5701 estimate D2E/DX2 ! ! A21 A(7,11,14) 108.8778 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.5877 estimate D2E/DX2 ! ! A23 A(12,11,14) 109.651 estimate D2E/DX2 ! ! A24 A(13,11,14) 105.9645 estimate D2E/DX2 ! ! A25 A(1,12,11) 114.5333 estimate D2E/DX2 ! ! A26 A(1,12,15) 109.0688 estimate D2E/DX2 ! ! A27 A(1,12,16) 108.4763 estimate D2E/DX2 ! ! A28 A(11,12,15) 109.6787 estimate D2E/DX2 ! ! A29 A(11,12,16) 108.8169 estimate D2E/DX2 ! ! A30 A(15,12,16) 105.9077 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.2037 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.738 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 15.2566 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.8018 estimate D2E/DX2 ! ! D5 D(12,1,4,5) 137.8736 estimate D2E/DX2 ! ! D6 D(12,1,4,6) -42.1848 estimate D2E/DX2 ! ! D7 D(2,1,12,11) -78.1585 estimate D2E/DX2 ! ! D8 D(2,1,12,15) 45.1693 estimate D2E/DX2 ! ! D9 D(2,1,12,16) 160.0837 estimate D2E/DX2 ! ! D10 D(3,1,12,11) 165.7249 estimate D2E/DX2 ! ! D11 D(3,1,12,15) -70.9472 estimate D2E/DX2 ! ! D12 D(3,1,12,16) 43.9671 estimate D2E/DX2 ! ! D13 D(4,1,12,11) 42.3046 estimate D2E/DX2 ! ! D14 D(4,1,12,15) 165.6324 estimate D2E/DX2 ! ! D15 D(4,1,12,16) -79.4533 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.3973 estimate D2E/DX2 ! ! D17 D(1,4,6,9) 179.9851 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 179.5404 estimate D2E/DX2 ! ! D19 D(5,4,6,9) -0.0771 estimate D2E/DX2 ! ! D20 D(4,6,7,8) 163.8597 estimate D2E/DX2 ! ! D21 D(4,6,7,10) -80.1101 estimate D2E/DX2 ! ! D22 D(4,6,7,11) 40.9095 estimate D2E/DX2 ! ! D23 D(9,6,7,8) -16.4985 estimate D2E/DX2 ! ! D24 D(9,6,7,10) 99.5318 estimate D2E/DX2 ! ! D25 D(9,6,7,11) -139.4487 estimate D2E/DX2 ! ! D26 D(6,7,11,12) -36.3188 estimate D2E/DX2 ! ! D27 D(6,7,11,13) 85.4052 estimate D2E/DX2 ! ! D28 D(6,7,11,14) -159.6643 estimate D2E/DX2 ! ! D29 D(8,7,11,12) -160.1319 estimate D2E/DX2 ! ! D30 D(8,7,11,13) -38.408 estimate D2E/DX2 ! ! D31 D(8,7,11,14) 76.5226 estimate D2E/DX2 ! ! D32 D(10,7,11,12) 84.1765 estimate D2E/DX2 ! ! D33 D(10,7,11,13) -154.0996 estimate D2E/DX2 ! ! D34 D(10,7,11,14) -39.169 estimate D2E/DX2 ! ! D35 D(7,11,12,1) -4.1054 estimate D2E/DX2 ! ! D36 D(7,11,12,15) -127.1051 estimate D2E/DX2 ! ! D37 D(7,11,12,16) 117.466 estimate D2E/DX2 ! ! D38 D(13,11,12,1) -125.8198 estimate D2E/DX2 ! ! D39 D(13,11,12,15) 111.1805 estimate D2E/DX2 ! ! D40 D(13,11,12,16) -4.2483 estimate D2E/DX2 ! ! D41 D(14,11,12,1) 118.8261 estimate D2E/DX2 ! ! D42 D(14,11,12,15) -4.1735 estimate D2E/DX2 ! ! D43 D(14,11,12,16) -119.6024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411594 0.092015 0.327196 2 1 0 -1.401291 0.091572 1.437961 3 1 0 -2.475934 0.128732 0.030951 4 6 0 -0.671317 1.301602 -0.163903 5 1 0 -1.269388 2.143236 -0.494460 6 6 0 0.666338 1.301103 -0.175829 7 6 0 1.417634 0.096921 0.309299 8 1 0 2.473055 0.126866 -0.022749 9 1 0 1.259079 2.142289 -0.518315 10 1 0 1.446130 0.123326 1.420065 11 6 0 0.769927 -1.222036 -0.154649 12 6 0 -0.770832 -1.206533 -0.196434 13 1 0 1.148539 -1.463929 -1.168251 14 1 0 1.116004 -2.041445 0.502969 15 1 0 -1.168281 -2.064465 0.380611 16 1 0 -1.101849 -1.364606 -1.242860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110813 0.000000 3 H 1.105409 1.770852 0.000000 4 C 1.500763 2.136119 2.161073 0.000000 5 H 2.214238 2.821520 2.406249 1.084115 0.000000 6 C 2.456162 2.888317 3.360221 1.337708 2.134888 7 C 2.829289 3.036486 3.903634 2.457416 3.471818 8 H 3.900535 4.140710 4.949281 3.359614 4.277165 9 H 3.471456 3.887162 4.278601 2.135133 2.528580 10 H 3.059727 2.847654 4.160800 2.894973 3.888378 11 C 2.591899 2.996024 3.520602 2.906203 3.949599 12 C 1.539802 2.180322 2.177616 2.510319 3.399754 13 H 3.348373 3.964033 4.136600 3.459588 4.394543 14 H 3.312295 3.429394 4.223090 3.849052 4.918995 15 H 2.170820 2.412629 2.577272 3.445849 4.298921 16 H 2.163969 3.065440 2.395989 2.908294 3.590700 6 7 8 9 10 6 C 0.000000 7 C 1.499950 0.000000 8 H 2.160207 1.106827 0.000000 9 H 1.084543 2.212152 2.404424 0.000000 10 H 2.131223 1.111445 1.770960 2.805088 0.000000 11 C 2.525353 1.540915 2.176598 3.419094 2.178755 12 C 2.890350 2.596949 3.511541 3.929218 3.049019 13 H 2.977049 2.166061 2.365829 3.665985 3.050790 14 H 3.440290 2.168202 2.611425 4.308958 2.374085 15 H 3.873306 3.370999 4.268953 4.939324 3.563992 16 H 3.372098 3.300463 4.061170 4.289203 3.974583 11 12 13 14 15 11 C 0.000000 12 C 1.541403 0.000000 13 H 1.108715 2.166718 0.000000 14 H 1.106192 2.178622 1.768491 0.000000 15 H 2.180101 1.107698 2.850837 2.287676 0.000000 16 H 2.169810 1.108858 2.253814 2.902568 1.769145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414935 0.004990 0.328196 2 1 0 -1.403840 0.005126 1.438953 3 1 0 -2.479728 -0.023794 0.032702 4 6 0 -0.750783 1.257832 -0.163310 5 1 0 -1.399708 2.061114 -0.493369 6 6 0 0.584363 1.339586 -0.176175 7 6 0 1.408624 0.183856 0.308313 8 1 0 2.459972 0.278658 -0.024473 9 1 0 1.124016 2.215645 -0.518999 10 1 0 1.436227 0.211908 1.419061 11 6 0 0.842917 -1.172410 -0.155303 12 6 0 -0.695909 -1.251675 -0.196005 13 1 0 1.234971 -1.390514 -1.169193 14 1 0 1.239189 -1.969021 0.501996 15 1 0 -1.039444 -2.132451 0.381239 16 1 0 -1.017318 -1.429751 -1.242213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108708 4.5962435 2.5800892 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 146.4473848422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177894260344E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07399 -0.94731 -0.94484 -0.79638 -0.75841 Alpha occ. eigenvalues -- -0.62501 -0.61599 -0.59213 -0.51317 -0.49891 Alpha occ. eigenvalues -- -0.49556 -0.47163 -0.46958 -0.42005 -0.41634 Alpha occ. eigenvalues -- -0.39559 -0.34795 Alpha virt. eigenvalues -- 0.05456 0.14764 0.15679 0.17056 0.17148 Alpha virt. eigenvalues -- 0.18693 0.20168 0.21157 0.21378 0.22900 Alpha virt. eigenvalues -- 0.23214 0.23278 0.23831 0.24054 0.24061 Alpha virt. eigenvalues -- 0.24193 0.24730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254765 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858922 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871411 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156605 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155768 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.255000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871229 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865588 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859374 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243458 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.243151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.872252 0.000000 0.000000 0.000000 14 H 0.000000 0.877703 0.000000 0.000000 15 H 0.000000 0.000000 0.877856 0.000000 16 H 0.000000 0.000000 0.000000 0.871347 Mulliken charges: 1 1 C -0.254765 2 H 0.141078 3 H 0.128589 4 C -0.156605 5 H 0.134428 6 C -0.155768 7 C -0.255000 8 H 0.128771 9 H 0.134412 10 H 0.140626 11 C -0.243458 12 C -0.243151 13 H 0.127748 14 H 0.122297 15 H 0.122144 16 H 0.128653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014901 4 C -0.022177 6 C -0.021356 7 C 0.014397 11 C 0.006588 12 C 0.007646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0446 Y= -0.4665 Z= 0.2181 Tot= 0.5169 N-N= 1.464473848422D+02 E-N=-2.509713878935D+02 KE=-2.116124572296D+01 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 0.000558568 -0.000042382 -0.000164765 2 1 0.000019208 0.000008228 -0.000117216 3 1 -0.000209568 -0.000070863 -0.000053015 4 6 0.000035534 0.000011888 0.000225994 5 1 -0.000071330 0.000028003 -0.000022331 6 6 -0.000191367 -0.000154607 -0.000156518 7 6 0.000386241 -0.000447961 0.000103826 8 1 -0.000308791 0.000027086 0.000056939 9 1 -0.000057815 0.000000637 0.000029573 10 1 0.000008853 -0.000002751 -0.000141483 11 6 -0.000435356 0.000143152 -0.000398163 12 6 -0.000226859 -0.000714516 0.000152005 13 1 -0.000170796 0.000091310 0.000607064 14 1 -0.000097217 0.000208316 -0.000167795 15 1 0.000455105 0.000797532 -0.000529790 16 1 0.000305589 0.000116927 0.000575675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797532 RMS 0.000290044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056986 RMS 0.000190360 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00700 0.01304 0.01387 0.01881 Eigenvalues --- 0.02782 0.02910 0.03610 0.04416 0.04732 Eigenvalues --- 0.05080 0.05750 0.05808 0.07894 0.08608 Eigenvalues --- 0.08649 0.09227 0.09375 0.10024 0.11805 Eigenvalues --- 0.12525 0.16000 0.16000 0.19591 0.20652 Eigenvalues --- 0.21880 0.27091 0.27172 0.28460 0.30544 Eigenvalues --- 0.31917 0.32447 0.32514 0.32721 0.32736 Eigenvalues --- 0.32845 0.32938 0.33006 0.33091 0.35451 Eigenvalues --- 0.35502 0.55165 RFO step: Lambda=-1.19608077D-05 EMin= 2.82137517D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00172674 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09913 -0.00012 0.00000 -0.00036 -0.00036 2.09877 R2 2.08892 0.00021 0.00000 0.00065 0.00065 2.08957 R3 2.83603 -0.00024 0.00000 -0.00081 -0.00081 2.83522 R4 2.90980 -0.00033 0.00000 -0.00121 -0.00121 2.90860 R5 2.04868 0.00007 0.00000 0.00019 0.00019 2.04887 R6 2.52790 -0.00016 0.00000 -0.00023 -0.00023 2.52767 R7 2.83449 0.00007 0.00000 0.00037 0.00037 2.83486 R8 2.04949 -0.00004 0.00000 -0.00011 -0.00011 2.04937 R9 2.09160 -0.00031 0.00000 -0.00094 -0.00094 2.09066 R10 2.10033 -0.00014 0.00000 -0.00044 -0.00044 2.09989 R11 2.91191 -0.00037 0.00000 -0.00132 -0.00132 2.91059 R12 2.91283 -0.00071 0.00000 -0.00259 -0.00259 2.91024 R13 2.09517 -0.00063 0.00000 -0.00193 -0.00193 2.09323 R14 2.09040 -0.00028 0.00000 -0.00086 -0.00086 2.08954 R15 2.09325 -0.00106 0.00000 -0.00322 -0.00322 2.09003 R16 2.09544 -0.00065 0.00000 -0.00199 -0.00199 2.09345 A1 1.85139 0.00002 0.00000 -0.00003 -0.00003 1.85136 A2 1.89966 -0.00001 0.00000 -0.00037 -0.00037 1.89929 A3 1.91331 -0.00004 0.00000 -0.00033 -0.00033 1.91298 A4 1.93957 0.00001 0.00000 0.00059 0.00059 1.94016 A5 1.91511 -0.00005 0.00000 -0.00046 -0.00046 1.91465 A6 1.94245 0.00007 0.00000 0.00056 0.00056 1.94301 A7 2.04134 0.00002 0.00000 -0.00001 -0.00001 2.04133 A8 2.08963 -0.00013 0.00000 -0.00051 -0.00051 2.08912 A9 2.15222 0.00011 0.00000 0.00051 0.00051 2.15274 A10 2.09241 0.00003 0.00000 0.00050 0.00050 2.09291 A11 2.15201 -0.00006 0.00000 -0.00053 -0.00053 2.15148 A12 2.03875 0.00003 0.00000 0.00002 0.00002 2.03877 A13 1.93785 0.00002 0.00000 -0.00030 -0.00030 1.93755 A14 1.89336 0.00004 0.00000 0.00020 0.00020 1.89356 A15 1.95979 -0.00014 0.00000 -0.00051 -0.00052 1.95927 A16 1.84910 -0.00001 0.00000 0.00022 0.00022 1.84932 A17 1.91097 0.00007 0.00000 0.00021 0.00021 1.91118 A18 1.90923 0.00002 0.00000 0.00023 0.00023 1.90947 A19 2.00393 0.00015 0.00000 0.00097 0.00096 2.00489 A20 1.89491 -0.00002 0.00000 -0.00004 -0.00004 1.89487 A21 1.90028 -0.00007 0.00000 -0.00033 -0.00033 1.89995 A22 1.89521 -0.00003 0.00000 0.00025 0.00025 1.89546 A23 1.91377 -0.00005 0.00000 -0.00044 -0.00044 1.91333 A24 1.84943 0.00000 0.00000 -0.00052 -0.00052 1.84891 A25 1.99898 0.00004 0.00000 0.00017 0.00017 1.99915 A26 1.90361 0.00005 0.00000 0.00041 0.00041 1.90402 A27 1.89327 0.00001 0.00000 0.00038 0.00038 1.89364 A28 1.91425 -0.00009 0.00000 -0.00058 -0.00057 1.91368 A29 1.89921 -0.00005 0.00000 -0.00094 -0.00094 1.89827 A30 1.84844 0.00004 0.00000 0.00061 0.00061 1.84904 D1 -1.76634 -0.00001 0.00000 -0.00001 -0.00001 -1.76634 D2 1.37424 0.00006 0.00000 0.00223 0.00223 1.37647 D3 0.26628 0.00001 0.00000 0.00007 0.00007 0.26635 D4 -2.87633 0.00008 0.00000 0.00231 0.00231 -2.87402 D5 2.40635 0.00000 0.00000 0.00029 0.00029 2.40664 D6 -0.73626 0.00007 0.00000 0.00253 0.00253 -0.73373 D7 -1.36412 0.00002 0.00000 0.00109 0.00109 -1.36303 D8 0.78835 -0.00003 0.00000 0.00078 0.00078 0.78913 D9 2.79399 0.00005 0.00000 0.00192 0.00192 2.79590 D10 2.89245 0.00005 0.00000 0.00158 0.00158 2.89403 D11 -1.23826 0.00001 0.00000 0.00127 0.00127 -1.23700 D12 0.76737 0.00008 0.00000 0.00241 0.00241 0.76978 D13 0.73835 0.00003 0.00000 0.00078 0.00077 0.73913 D14 2.89083 -0.00002 0.00000 0.00046 0.00046 2.89129 D15 -1.38672 0.00006 0.00000 0.00160 0.00160 -1.38512 D16 -0.00693 -0.00007 0.00000 -0.00302 -0.00302 -0.00996 D17 3.14133 -0.00005 0.00000 -0.00103 -0.00103 3.14031 D18 3.13357 0.00000 0.00000 -0.00063 -0.00063 3.13294 D19 -0.00135 0.00002 0.00000 0.00136 0.00136 0.00002 D20 2.85989 -0.00001 0.00000 -0.00002 -0.00002 2.85987 D21 -1.39818 0.00001 0.00000 0.00020 0.00020 -1.39798 D22 0.71400 -0.00003 0.00000 0.00030 0.00030 0.71431 D23 -0.28795 -0.00003 0.00000 -0.00189 -0.00189 -0.28984 D24 1.73716 -0.00001 0.00000 -0.00167 -0.00167 1.73549 D25 -2.43384 -0.00004 0.00000 -0.00157 -0.00157 -2.43541 D26 -0.63388 0.00000 0.00000 0.00239 0.00239 -0.63149 D27 1.49060 0.00005 0.00000 0.00334 0.00334 1.49394 D28 -2.78667 0.00001 0.00000 0.00254 0.00254 -2.78413 D29 -2.79483 0.00001 0.00000 0.00298 0.00299 -2.79184 D30 -0.67035 0.00007 0.00000 0.00394 0.00394 -0.66641 D31 1.33557 0.00002 0.00000 0.00313 0.00313 1.33870 D32 1.46916 -0.00003 0.00000 0.00247 0.00247 1.47163 D33 -2.68955 0.00003 0.00000 0.00342 0.00342 -2.68612 D34 -0.68363 -0.00002 0.00000 0.00262 0.00262 -0.68101 D35 -0.07165 0.00006 0.00000 -0.00237 -0.00237 -0.07402 D36 -2.21840 0.00002 0.00000 -0.00258 -0.00258 -2.22099 D37 2.05017 0.00005 0.00000 -0.00247 -0.00247 2.04770 D38 -2.19597 0.00000 0.00000 -0.00316 -0.00316 -2.19913 D39 1.94047 -0.00003 0.00000 -0.00338 -0.00338 1.93709 D40 -0.07415 0.00000 0.00000 -0.00326 -0.00326 -0.07741 D41 2.07391 0.00003 0.00000 -0.00245 -0.00245 2.07146 D42 -0.07284 0.00000 0.00000 -0.00266 -0.00266 -0.07550 D43 -2.08746 0.00003 0.00000 -0.00255 -0.00255 -2.09000 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.005591 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-5.980154D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411234 0.091795 0.326917 2 1 0 -1.400958 0.090543 1.437491 3 1 0 -2.475941 0.127702 0.030616 4 6 0 -0.671660 1.301915 -0.162614 5 1 0 -1.270135 2.143672 -0.492455 6 6 0 0.665855 1.300497 -0.176408 7 6 0 1.417764 0.096422 0.308643 8 1 0 2.472126 0.126119 -0.025125 9 1 0 1.258189 2.141899 -0.518876 10 1 0 1.447957 0.123482 1.419118 11 6 0 0.769011 -1.221787 -0.153645 12 6 0 -0.770331 -1.205827 -0.196956 13 1 0 1.148447 -1.465870 -1.165292 14 1 0 1.113538 -2.040084 0.505403 15 1 0 -1.167402 -2.063154 0.377976 16 1 0 -1.099007 -1.362675 -1.243189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110622 0.000000 3 H 1.105751 1.770950 0.000000 4 C 1.500333 2.135330 2.161375 0.000000 5 H 2.213928 2.820841 2.406596 1.084216 0.000000 6 C 2.455320 2.887971 3.359939 1.337587 2.135156 7 C 2.829061 3.036368 3.903744 2.457842 3.472434 8 H 3.899435 4.140204 4.948381 3.359284 4.277083 9 H 3.470463 3.886708 4.278161 2.134669 2.528463 10 H 3.060863 2.849166 4.162323 2.895402 3.888869 11 C 2.590348 2.993775 3.519202 2.905973 3.949585 12 C 1.539163 2.179377 2.176970 2.509917 3.399451 13 H 3.347384 3.961865 4.135924 3.461038 4.396709 14 H 3.309266 3.425062 4.220081 3.847354 4.917462 15 H 2.169301 2.411541 2.575420 3.444080 4.297161 16 H 2.162915 3.064158 2.395778 2.906941 3.589896 6 7 8 9 10 6 C 0.000000 7 C 1.500146 0.000000 8 H 2.159783 1.106328 0.000000 9 H 1.084482 2.212291 2.404330 0.000000 10 H 2.131372 1.111215 1.770526 2.804610 0.000000 11 C 2.524495 1.540216 2.175768 3.418636 2.178142 12 C 2.888721 2.596005 3.509577 3.927568 3.049518 13 H 2.977175 2.164665 2.363586 3.666865 3.048758 14 H 3.438715 2.167008 2.611446 4.308022 2.372284 15 H 3.870701 3.369223 4.266330 4.936629 3.564472 16 H 3.368270 3.297163 4.056251 4.285212 3.972854 11 12 13 14 15 11 C 0.000000 12 C 1.540033 0.000000 13 H 1.107691 2.164949 0.000000 14 H 1.105736 2.176753 1.766964 0.000000 15 H 2.177204 1.105995 2.846329 2.284614 0.000000 16 H 2.167128 1.107805 2.251170 2.900313 1.767350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414428 -0.014153 0.327851 2 1 0 -1.403331 -0.014717 1.438417 3 1 0 -2.479037 -0.058019 0.032271 4 6 0 -0.767841 1.247968 -0.162024 5 1 0 -1.427869 2.042592 -0.491355 6 6 0 0.566018 1.346671 -0.176718 7 6 0 1.406275 0.202218 0.307673 8 1 0 2.455228 0.310778 -0.026800 9 1 0 1.093476 2.230076 -0.519478 10 1 0 1.435114 0.231378 1.418131 11 6 0 0.857697 -1.160818 -0.154345 12 6 0 -0.678550 -1.260121 -0.196619 13 1 0 1.253651 -1.375737 -1.166279 14 1 0 1.262958 -1.951081 0.504366 15 1 0 -1.009943 -2.144809 0.378472 16 1 0 -0.995275 -1.441052 -1.242650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6149743 4.5982005 2.5814123 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 146.4801894208 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000037 -0.000022 -0.006679 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178449556293E-02 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 0.9999 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 0.000022210 0.000107151 0.000083065 2 1 -0.000034805 0.000016234 0.000046439 3 1 -0.000089065 -0.000003226 -0.000015995 4 6 -0.000031157 0.000070666 -0.000082261 5 1 -0.000009487 0.000025952 0.000018171 6 6 0.000015111 0.000040139 0.000037570 7 6 0.000229617 0.000042165 0.000062269 8 1 -0.000038226 0.000044219 0.000004878 9 1 0.000008008 0.000011772 0.000001914 10 1 0.000008553 0.000041177 -0.000020448 11 6 0.000175776 -0.000052294 -0.000144211 12 6 -0.000366699 -0.000361123 -0.000009163 13 1 0.000046532 -0.000041383 0.000055455 14 1 0.000061912 -0.000064458 0.000042228 15 1 0.000016124 0.000091886 -0.000077937 16 1 -0.000014404 0.000031123 -0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366699 RMS 0.000098326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409716 RMS 0.000064376 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.55D-06 DEPred=-5.98D-06 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D-01 4.7108D-02 Trust test= 9.29D-01 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00265 0.00686 0.01303 0.01386 0.01891 Eigenvalues --- 0.02797 0.02908 0.03604 0.04401 0.04652 Eigenvalues --- 0.05079 0.05746 0.05810 0.07862 0.08612 Eigenvalues --- 0.08696 0.09236 0.09342 0.10043 0.11806 Eigenvalues --- 0.12527 0.15989 0.16000 0.19250 0.20637 Eigenvalues --- 0.21874 0.27083 0.27372 0.28426 0.30527 Eigenvalues --- 0.30903 0.32449 0.32483 0.32693 0.32741 Eigenvalues --- 0.32883 0.32932 0.33063 0.35442 0.35493 Eigenvalues --- 0.40328 0.55893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.65046282D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93282 0.06718 Iteration 1 RMS(Cart)= 0.00129034 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09877 0.00005 0.00002 0.00006 0.00008 2.09886 R2 2.08957 0.00009 -0.00004 0.00038 0.00034 2.08991 R3 2.83522 0.00011 0.00005 0.00011 0.00016 2.83538 R4 2.90860 0.00022 0.00008 0.00044 0.00052 2.90911 R5 2.04887 0.00002 -0.00001 0.00009 0.00008 2.04895 R6 2.52767 0.00010 0.00002 0.00010 0.00012 2.52779 R7 2.83486 0.00008 -0.00002 0.00034 0.00032 2.83518 R8 2.04937 0.00001 0.00001 0.00001 0.00002 2.04939 R9 2.09066 -0.00004 0.00006 -0.00029 -0.00023 2.09043 R10 2.09989 -0.00002 0.00003 -0.00014 -0.00011 2.09978 R11 2.91059 0.00023 0.00009 0.00055 0.00064 2.91123 R12 2.91024 0.00041 0.00017 0.00085 0.00102 2.91126 R13 2.09323 -0.00003 0.00013 -0.00046 -0.00033 2.09290 R14 2.08954 0.00009 0.00006 0.00009 0.00015 2.08968 R15 2.09003 -0.00012 0.00022 -0.00098 -0.00076 2.08927 R16 2.09345 0.00000 0.00013 -0.00039 -0.00026 2.09319 A1 1.85136 -0.00001 0.00000 -0.00023 -0.00023 1.85113 A2 1.89929 -0.00002 0.00002 0.00003 0.00006 1.89934 A3 1.91298 0.00002 0.00002 0.00019 0.00021 1.91319 A4 1.94016 0.00000 -0.00004 0.00002 -0.00002 1.94014 A5 1.91465 -0.00002 0.00003 -0.00022 -0.00019 1.91445 A6 1.94301 0.00003 -0.00004 0.00019 0.00015 1.94316 A7 2.04133 -0.00001 0.00000 -0.00008 -0.00008 2.04125 A8 2.08912 0.00002 0.00003 0.00007 0.00010 2.08922 A9 2.15274 -0.00001 -0.00003 0.00001 -0.00003 2.15271 A10 2.09291 0.00005 -0.00003 0.00053 0.00050 2.09341 A11 2.15148 -0.00002 0.00004 -0.00032 -0.00028 2.15120 A12 2.03877 -0.00003 0.00000 -0.00022 -0.00022 2.03854 A13 1.93755 -0.00002 0.00002 -0.00034 -0.00032 1.93723 A14 1.89356 -0.00004 -0.00001 -0.00038 -0.00040 1.89317 A15 1.95927 0.00000 0.00003 0.00019 0.00023 1.95950 A16 1.84932 -0.00001 -0.00001 -0.00003 -0.00005 1.84928 A17 1.91118 0.00003 -0.00001 0.00037 0.00035 1.91153 A18 1.90947 0.00003 -0.00002 0.00018 0.00017 1.90963 A19 2.00489 -0.00002 -0.00006 0.00041 0.00034 2.00524 A20 1.89487 0.00000 0.00000 -0.00001 -0.00001 1.89486 A21 1.89995 -0.00001 0.00002 -0.00032 -0.00030 1.89965 A22 1.89546 0.00002 -0.00002 0.00044 0.00042 1.89588 A23 1.91333 0.00003 0.00003 0.00002 0.00005 1.91338 A24 1.84891 -0.00003 0.00003 -0.00062 -0.00058 1.84833 A25 1.99915 -0.00007 -0.00001 -0.00029 -0.00030 1.99885 A26 1.90402 0.00001 -0.00003 0.00017 0.00014 1.90416 A27 1.89364 0.00000 -0.00003 -0.00018 -0.00020 1.89344 A28 1.91368 0.00005 0.00004 0.00026 0.00030 1.91398 A29 1.89827 0.00002 0.00006 -0.00010 -0.00004 1.89823 A30 1.84904 -0.00001 -0.00004 0.00016 0.00012 1.84916 D1 -1.76634 0.00002 0.00000 0.00097 0.00097 -1.76537 D2 1.37647 0.00001 -0.00015 0.00098 0.00083 1.37730 D3 0.26635 0.00000 0.00000 0.00073 0.00072 0.26707 D4 -2.87402 -0.00002 -0.00016 0.00074 0.00059 -2.87344 D5 2.40664 -0.00001 -0.00002 0.00059 0.00057 2.40721 D6 -0.73373 -0.00003 -0.00017 0.00060 0.00043 -0.73330 D7 -1.36303 -0.00003 -0.00007 0.00059 0.00051 -1.36252 D8 0.78913 0.00000 -0.00005 0.00085 0.00080 0.78993 D9 2.79590 -0.00001 -0.00013 0.00104 0.00091 2.79681 D10 2.89403 -0.00001 -0.00011 0.00088 0.00077 2.89480 D11 -1.23700 0.00001 -0.00009 0.00115 0.00106 -1.23593 D12 0.76978 0.00000 -0.00016 0.00133 0.00117 0.77095 D13 0.73913 -0.00002 -0.00005 0.00088 0.00082 0.73995 D14 2.89129 0.00001 -0.00003 0.00114 0.00111 2.89240 D15 -1.38512 0.00000 -0.00011 0.00133 0.00122 -1.38390 D16 -0.00996 0.00000 0.00020 -0.00059 -0.00039 -0.01034 D17 3.14031 0.00001 0.00007 -0.00020 -0.00013 3.14018 D18 3.13294 -0.00002 0.00004 -0.00058 -0.00053 3.13240 D19 0.00002 -0.00001 -0.00009 -0.00018 -0.00028 -0.00026 D20 2.85987 0.00002 0.00000 -0.00075 -0.00075 2.85912 D21 -1.39798 -0.00002 -0.00001 -0.00121 -0.00122 -1.39920 D22 0.71431 0.00000 -0.00002 -0.00112 -0.00114 0.71317 D23 -0.28984 0.00002 0.00013 -0.00112 -0.00100 -0.29084 D24 1.73549 -0.00002 0.00011 -0.00158 -0.00147 1.73402 D25 -2.43541 -0.00001 0.00011 -0.00148 -0.00138 -2.43679 D26 -0.63149 0.00003 -0.00016 0.00268 0.00252 -0.62897 D27 1.49394 0.00004 -0.00022 0.00352 0.00329 1.49724 D28 -2.78413 0.00000 -0.00017 0.00261 0.00244 -2.78169 D29 -2.79184 0.00003 -0.00020 0.00272 0.00252 -2.78932 D30 -0.66641 0.00004 -0.00026 0.00356 0.00329 -0.66312 D31 1.33870 0.00000 -0.00021 0.00265 0.00244 1.34114 D32 1.47163 0.00000 -0.00017 0.00245 0.00228 1.47391 D33 -2.68612 0.00001 -0.00023 0.00328 0.00305 -2.68307 D34 -0.68101 -0.00003 -0.00018 0.00238 0.00220 -0.67881 D35 -0.07402 0.00000 0.00016 -0.00234 -0.00218 -0.07620 D36 -2.22099 0.00000 0.00017 -0.00255 -0.00238 -2.22337 D37 2.04770 -0.00003 0.00017 -0.00283 -0.00267 2.04503 D38 -2.19913 0.00000 0.00021 -0.00293 -0.00272 -2.20185 D39 1.93709 0.00000 0.00023 -0.00314 -0.00292 1.93417 D40 -0.07741 -0.00003 0.00022 -0.00342 -0.00320 -0.08061 D41 2.07146 0.00001 0.00016 -0.00245 -0.00228 2.06918 D42 -0.07550 0.00000 0.00018 -0.00266 -0.00248 -0.07799 D43 -2.09000 -0.00002 0.00017 -0.00294 -0.00277 -2.09277 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004848 0.001800 NO RMS Displacement 0.001290 0.001200 NO Predicted change in Energy=-8.254690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411544 0.091701 0.326936 2 1 0 -1.401665 0.090095 1.437558 3 1 0 -2.476385 0.127728 0.030459 4 6 0 -0.671885 1.302094 -0.162053 5 1 0 -1.270418 2.144220 -0.490983 6 6 0 0.665687 1.300578 -0.176361 7 6 0 1.418421 0.096510 0.307950 8 1 0 2.472208 0.126641 -0.027188 9 1 0 1.257707 2.142287 -0.518650 10 1 0 1.450109 0.124290 1.418306 11 6 0 0.769112 -1.222304 -0.152959 12 6 0 -0.770731 -1.206055 -0.197521 13 1 0 1.149656 -1.468436 -1.163503 14 1 0 1.113014 -2.039685 0.507678 15 1 0 -1.168569 -2.063435 0.376026 16 1 0 -1.098499 -1.361582 -1.244091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110667 0.000000 3 H 1.105930 1.770979 0.000000 4 C 1.500419 2.135479 2.161577 0.000000 5 H 2.213988 2.820624 2.406760 1.084257 0.000000 6 C 2.455520 2.888588 3.360203 1.337649 2.135233 7 C 2.830033 3.037917 3.904803 2.458397 3.472933 8 H 3.900020 4.141703 4.948929 3.359345 4.277029 9 H 3.470565 3.887222 4.278248 2.134575 2.528277 10 H 3.062877 2.852044 4.164551 2.896138 3.889315 11 C 2.590785 2.994062 3.519869 2.906740 3.950623 12 C 1.539437 2.179809 2.177202 2.510346 3.400021 13 H 3.348907 3.962798 4.137808 3.463632 4.400036 14 H 3.308908 3.424069 4.220095 3.847323 4.917635 15 H 2.169345 2.412235 2.575072 3.444272 4.297259 16 H 2.162904 3.064394 2.396057 2.906540 3.589899 6 7 8 9 10 6 C 0.000000 7 C 1.500315 0.000000 8 H 2.159606 1.106206 0.000000 9 H 1.084492 2.212306 2.404033 0.000000 10 H 2.131182 1.111155 1.770351 2.803770 0.000000 11 C 2.525109 1.540555 2.176237 3.419492 2.178519 12 C 2.889109 2.597030 3.510234 3.927986 3.051695 13 H 2.979280 2.164825 2.363182 3.669445 3.048407 14 H 3.438804 2.167140 2.612749 4.308500 2.371848 15 H 3.871202 3.370833 4.267818 4.937140 3.567908 16 H 3.367416 3.296930 4.055319 4.284281 3.973861 11 12 13 14 15 11 C 0.000000 12 C 1.540573 0.000000 13 H 1.107516 2.165605 0.000000 14 H 1.105814 2.177324 1.766498 0.000000 15 H 2.177598 1.105592 2.845758 2.285502 0.000000 16 H 2.167472 1.107668 2.252135 2.901605 1.766999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414696 -0.015212 0.327823 2 1 0 -1.404000 -0.016000 1.438438 3 1 0 -2.479405 -0.059793 0.032041 4 6 0 -0.768960 1.247597 -0.161661 5 1 0 -1.429648 2.042054 -0.490209 6 6 0 0.564890 1.347187 -0.176843 7 6 0 1.406798 0.203490 0.306989 8 1 0 2.455074 0.313167 -0.028837 9 1 0 1.091373 2.231216 -0.519527 10 1 0 1.437018 0.233652 1.417324 11 6 0 0.858730 -1.160658 -0.153482 12 6 0 -0.677964 -1.260849 -0.197039 13 1 0 1.256133 -1.377383 -1.164271 14 1 0 1.263862 -1.949667 0.506939 15 1 0 -1.009484 -2.145814 0.376777 16 1 0 -0.993719 -1.440769 -1.243392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6133979 4.5967887 2.5801555 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 146.4663073285 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000008 -0.000370 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178549087477E-02 A.U. after 9 cycles NFock= 8 Conv=0.46D-08 -V/T= 0.9999 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 0.000030938 0.000035892 0.000035960 2 1 -0.000008613 0.000000127 0.000000977 3 1 0.000003868 -0.000002688 -0.000003971 4 6 0.000038914 -0.000043330 -0.000046723 5 1 0.000007418 0.000002027 0.000016227 6 6 -0.000046410 -0.000036511 0.000054812 7 6 -0.000048095 0.000029855 -0.000039121 8 1 -0.000005296 -0.000002101 -0.000024777 9 1 0.000015614 0.000009382 0.000002916 10 1 -0.000001813 0.000005122 -0.000001748 11 6 0.000032370 0.000058992 0.000018287 12 6 -0.000012579 -0.000005887 -0.000002778 13 1 0.000001744 -0.000020903 -0.000016369 14 1 0.000001964 -0.000024155 0.000043220 15 1 -0.000003538 -0.000029073 0.000020071 16 1 -0.000006485 0.000023253 -0.000056980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058992 RMS 0.000027046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060876 RMS 0.000015094 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.95D-07 DEPred=-8.25D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00160 0.00664 0.01308 0.01374 0.01882 Eigenvalues --- 0.02780 0.02904 0.03633 0.04454 0.04630 Eigenvalues --- 0.05106 0.05729 0.05812 0.07924 0.08630 Eigenvalues --- 0.08770 0.09238 0.09441 0.10052 0.11807 Eigenvalues --- 0.12527 0.15999 0.16022 0.19617 0.20667 Eigenvalues --- 0.21905 0.26900 0.28347 0.29699 0.30548 Eigenvalues --- 0.31863 0.32461 0.32512 0.32741 0.32829 Eigenvalues --- 0.32932 0.33059 0.34753 0.35478 0.35636 Eigenvalues --- 0.41490 0.58426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.54227493D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28054 -0.24939 -0.03115 Iteration 1 RMS(Cart)= 0.00189270 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09886 0.00000 0.00001 0.00000 0.00001 2.09887 R2 2.08991 0.00000 0.00012 0.00005 0.00017 2.09007 R3 2.83538 -0.00002 0.00002 -0.00017 -0.00015 2.83523 R4 2.90911 0.00001 0.00011 -0.00003 0.00008 2.90919 R5 2.04895 -0.00001 0.00003 -0.00001 0.00002 2.04897 R6 2.52779 -0.00006 0.00003 -0.00014 -0.00011 2.52768 R7 2.83518 -0.00006 0.00010 -0.00014 -0.00004 2.83514 R8 2.04939 0.00001 0.00000 0.00005 0.00005 2.04945 R9 2.09043 0.00000 -0.00009 -0.00005 -0.00015 2.09028 R10 2.09978 0.00000 -0.00005 -0.00004 -0.00008 2.09970 R11 2.91123 -0.00003 0.00014 -0.00004 0.00010 2.91133 R12 2.91126 0.00001 0.00021 0.00005 0.00026 2.91152 R13 2.09290 0.00002 -0.00015 -0.00004 -0.00019 2.09271 R14 2.08968 0.00004 0.00001 0.00015 0.00016 2.08985 R15 2.08927 0.00003 -0.00031 -0.00008 -0.00040 2.08887 R16 2.09319 0.00005 -0.00013 0.00009 -0.00004 2.09315 A1 1.85113 0.00000 -0.00006 0.00000 -0.00007 1.85107 A2 1.89934 0.00000 0.00000 0.00024 0.00025 1.89959 A3 1.91319 0.00000 0.00005 0.00020 0.00025 1.91345 A4 1.94014 0.00000 0.00001 -0.00008 -0.00007 1.94008 A5 1.91445 -0.00001 -0.00007 -0.00014 -0.00020 1.91425 A6 1.94316 0.00000 0.00006 -0.00021 -0.00015 1.94301 A7 2.04125 0.00000 -0.00002 0.00001 -0.00001 2.04125 A8 2.08922 0.00001 0.00001 0.00001 0.00002 2.08924 A9 2.15271 -0.00001 0.00001 -0.00002 -0.00001 2.15270 A10 2.09341 0.00000 0.00016 0.00023 0.00038 2.09379 A11 2.15120 0.00001 -0.00009 -0.00006 -0.00015 2.15105 A12 2.03854 -0.00001 -0.00006 -0.00017 -0.00023 2.03831 A13 1.93723 -0.00001 -0.00010 -0.00017 -0.00027 1.93695 A14 1.89317 -0.00001 -0.00010 -0.00024 -0.00034 1.89283 A15 1.95950 0.00002 0.00005 0.00049 0.00053 1.96003 A16 1.84928 0.00001 -0.00001 0.00009 0.00008 1.84936 A17 1.91153 -0.00001 0.00011 -0.00012 -0.00001 1.91152 A18 1.90963 0.00000 0.00005 -0.00008 -0.00002 1.90961 A19 2.00524 -0.00001 0.00013 0.00021 0.00033 2.00557 A20 1.89486 0.00001 0.00000 0.00011 0.00011 1.89496 A21 1.89965 0.00001 -0.00009 -0.00011 -0.00021 1.89944 A22 1.89588 -0.00001 0.00013 -0.00005 0.00008 1.89596 A23 1.91338 0.00000 0.00000 -0.00014 -0.00013 1.91325 A24 1.84833 0.00000 -0.00018 -0.00004 -0.00022 1.84811 A25 1.99885 -0.00002 -0.00008 -0.00024 -0.00032 1.99854 A26 1.90416 0.00000 0.00005 0.00011 0.00017 1.90432 A27 1.89344 0.00000 -0.00004 -0.00009 -0.00013 1.89331 A28 1.91398 0.00000 0.00007 -0.00003 0.00004 1.91402 A29 1.89823 0.00000 -0.00004 -0.00004 -0.00008 1.89816 A30 1.84916 0.00001 0.00005 0.00032 0.00037 1.84954 D1 -1.76537 0.00001 0.00027 0.00049 0.00077 -1.76460 D2 1.37730 0.00000 0.00030 0.00014 0.00044 1.37775 D3 0.26707 0.00001 0.00021 0.00059 0.00080 0.26787 D4 -2.87344 0.00000 0.00024 0.00024 0.00047 -2.87297 D5 2.40721 0.00000 0.00017 0.00021 0.00038 2.40759 D6 -0.73330 -0.00001 0.00020 -0.00014 0.00006 -0.73324 D7 -1.36252 0.00000 0.00018 0.00169 0.00187 -1.36065 D8 0.78993 -0.00001 0.00025 0.00157 0.00182 0.79175 D9 2.79681 0.00000 0.00031 0.00196 0.00228 2.79909 D10 2.89480 0.00000 0.00027 0.00165 0.00192 2.89672 D11 -1.23593 -0.00001 0.00034 0.00153 0.00187 -1.23407 D12 0.77095 0.00001 0.00040 0.00192 0.00233 0.77327 D13 0.73995 0.00000 0.00026 0.00199 0.00225 0.74220 D14 2.89240 0.00000 0.00033 0.00187 0.00220 2.89460 D15 -1.38390 0.00001 0.00039 0.00227 0.00266 -1.38124 D16 -0.01034 0.00001 -0.00020 -0.00021 -0.00042 -0.01076 D17 3.14018 0.00001 -0.00007 0.00000 -0.00007 3.14011 D18 3.13240 0.00000 -0.00017 -0.00059 -0.00076 3.13164 D19 -0.00026 -0.00001 -0.00003 -0.00038 -0.00042 -0.00068 D20 2.85912 -0.00001 -0.00021 -0.00106 -0.00127 2.85785 D21 -1.39920 -0.00001 -0.00034 -0.00119 -0.00152 -1.40073 D22 0.71317 0.00000 -0.00031 -0.00113 -0.00144 0.71173 D23 -0.29084 -0.00001 -0.00034 -0.00126 -0.00159 -0.29243 D24 1.73402 0.00000 -0.00046 -0.00138 -0.00185 1.73218 D25 -2.43679 0.00000 -0.00044 -0.00133 -0.00177 -2.43855 D26 -0.62897 0.00001 0.00078 0.00298 0.00376 -0.62520 D27 1.49724 0.00000 0.00103 0.00315 0.00418 1.50141 D28 -2.78169 0.00001 0.00076 0.00310 0.00386 -2.77783 D29 -2.78932 0.00001 0.00080 0.00295 0.00375 -2.78557 D30 -0.66312 0.00000 0.00105 0.00311 0.00416 -0.65896 D31 1.34114 0.00001 0.00078 0.00307 0.00385 1.34499 D32 1.47391 0.00001 0.00072 0.00295 0.00367 1.47758 D33 -2.68307 0.00000 0.00096 0.00312 0.00408 -2.67899 D34 -0.67881 0.00001 0.00070 0.00307 0.00377 -0.67504 D35 -0.07620 -0.00001 -0.00069 -0.00334 -0.00402 -0.08022 D36 -2.22337 -0.00001 -0.00075 -0.00329 -0.00404 -2.22740 D37 2.04503 -0.00002 -0.00083 -0.00364 -0.00446 2.04057 D38 -2.20185 -0.00001 -0.00086 -0.00359 -0.00445 -2.20630 D39 1.93417 0.00000 -0.00092 -0.00354 -0.00446 1.92971 D40 -0.08061 -0.00002 -0.00100 -0.00389 -0.00489 -0.08550 D41 2.06918 -0.00001 -0.00072 -0.00344 -0.00416 2.06502 D42 -0.07799 0.00000 -0.00078 -0.00339 -0.00417 -0.08216 D43 -2.09277 -0.00001 -0.00086 -0.00374 -0.00460 -2.09737 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.007324 0.001800 NO RMS Displacement 0.001893 0.001200 NO Predicted change in Energy=-3.472808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411579 0.091464 0.327200 2 1 0 -1.401595 0.089138 1.437824 3 1 0 -2.476556 0.127545 0.030893 4 6 0 -0.672214 1.302095 -0.161398 5 1 0 -1.270926 2.144569 -0.489137 6 6 0 0.665291 1.300581 -0.176492 7 6 0 1.418792 0.096678 0.306968 8 1 0 2.471865 0.126876 -0.030143 9 1 0 1.256993 2.142592 -0.518677 10 1 0 1.452457 0.125356 1.417199 11 6 0 0.769029 -1.222754 -0.151708 12 6 0 -0.770876 -1.205877 -0.198541 13 1 0 1.150955 -1.471876 -1.160886 14 1 0 1.111467 -2.038740 0.511554 15 1 0 -1.169837 -2.063890 0.372871 16 1 0 -1.097046 -1.359110 -1.245924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110672 0.000000 3 H 1.106018 1.771010 0.000000 4 C 1.500338 2.135596 2.161526 0.000000 5 H 2.213917 2.820470 2.406732 1.084266 0.000000 6 C 2.455414 2.888880 3.360093 1.337591 2.135182 7 C 2.830448 3.038663 3.905241 2.458597 3.473071 8 H 3.900011 4.142468 4.948798 3.359107 4.276710 9 H 3.470433 3.887500 4.278064 2.134461 2.528093 10 H 3.064629 2.854356 4.166413 2.896707 3.889493 11 C 2.590671 2.993206 3.520011 2.907256 3.951474 12 C 1.539480 2.180037 2.177154 2.510186 3.399998 13 H 3.350375 3.963026 4.139725 3.466675 4.404025 14 H 3.307192 3.420720 4.218737 3.846500 4.917038 15 H 2.169350 2.413166 2.574267 3.444260 4.297023 16 H 2.162826 3.064748 2.396550 2.904942 3.588694 6 7 8 9 10 6 C 0.000000 7 C 1.500293 0.000000 8 H 2.159331 1.106128 0.000000 9 H 1.084520 2.212155 2.403682 0.000000 10 H 2.130877 1.111112 1.770309 2.802689 0.000000 11 C 2.525589 1.540610 2.176220 3.420282 2.178520 12 C 2.888839 2.597466 3.509979 3.927719 3.053851 13 H 2.981849 2.164878 2.362073 3.672608 3.047717 14 H 3.438539 2.167099 2.614194 4.308839 2.370608 15 H 3.871584 3.372447 4.268943 4.937494 3.572093 16 H 3.365037 3.295487 4.052579 4.281623 3.974397 11 12 13 14 15 11 C 0.000000 12 C 1.540709 0.000000 13 H 1.107416 2.165709 0.000000 14 H 1.105900 2.177409 1.766338 0.000000 15 H 2.177589 1.105382 2.844111 2.285654 0.000000 16 H 2.167518 1.107645 2.252433 2.903129 1.767063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414601 -0.020208 0.328024 2 1 0 -1.403790 -0.021591 1.438642 3 1 0 -2.479281 -0.068396 0.032369 4 6 0 -0.773465 1.244974 -0.161131 5 1 0 -1.437049 2.037484 -0.488571 6 6 0 0.559972 1.349107 -0.177048 7 6 0 1.406502 0.208544 0.306049 8 1 0 2.453695 0.321780 -0.031713 9 1 0 1.083111 2.235177 -0.519668 10 1 0 1.438471 0.239938 1.416257 11 6 0 0.862706 -1.158149 -0.152117 12 6 0 -0.673748 -1.262959 -0.198003 13 1 0 1.262503 -1.376458 -1.161509 14 1 0 1.268928 -1.944450 0.511002 15 1 0 -1.003346 -2.149729 0.373726 16 1 0 -0.987432 -1.441614 -1.245172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134501 4.5963367 2.5797442 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 146.4639491520 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000026 -0.000008 -0.001719 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178609110577E-02 A.U. after 9 cycles NFock= 8 Conv=0.45D-08 -V/T= 0.9999 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 -0.000054752 -0.000034022 0.000023644 2 1 0.000007987 -0.000006527 -0.000016816 3 1 0.000030703 0.000000264 0.000012724 4 6 0.000002012 -0.000018952 -0.000017628 5 1 0.000007597 -0.000002788 -0.000001676 6 6 0.000014345 -0.000009012 0.000032196 7 6 -0.000121429 0.000020424 -0.000065850 8 1 0.000039855 -0.000017316 -0.000031404 9 1 0.000017145 0.000011443 -0.000000170 10 1 0.000004934 -0.000008238 0.000027250 11 6 -0.000006863 0.000027043 0.000095602 12 6 0.000125657 0.000145084 -0.000020848 13 1 -0.000002582 -0.000018620 -0.000058008 14 1 -0.000015421 0.000001435 0.000030324 15 1 -0.000033828 -0.000098433 0.000053376 16 1 -0.000015359 0.000008215 -0.000062718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145084 RMS 0.000046074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116207 RMS 0.000021962 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.00D-07 DEPred=-3.47D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00026 0.00688 0.01305 0.01404 0.01909 Eigenvalues --- 0.02822 0.02901 0.03607 0.04479 0.04909 Eigenvalues --- 0.05094 0.05737 0.05836 0.08014 0.08631 Eigenvalues --- 0.08779 0.09237 0.09702 0.10087 0.11808 Eigenvalues --- 0.12531 0.15999 0.16007 0.20007 0.20678 Eigenvalues --- 0.21886 0.27029 0.28476 0.30527 0.31137 Eigenvalues --- 0.32458 0.32494 0.32738 0.32806 0.32889 Eigenvalues --- 0.33049 0.33346 0.35378 0.35500 0.37627 Eigenvalues --- 0.58231 0.62064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.11460625D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.91296 -1.43237 -0.42722 -0.05337 Iteration 1 RMS(Cart)= 0.00881185 RMS(Int)= 0.00004513 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00001262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09887 -0.00002 0.00004 -0.00009 -0.00005 2.09882 R2 2.09007 -0.00003 0.00052 0.00011 0.00062 2.09069 R3 2.83523 0.00001 -0.00026 -0.00008 -0.00033 2.83490 R4 2.90919 -0.00003 0.00034 -0.00011 0.00023 2.90942 R5 2.04897 -0.00001 0.00008 0.00003 0.00011 2.04907 R6 2.52768 0.00000 -0.00017 -0.00001 -0.00017 2.52751 R7 2.83514 -0.00004 0.00009 -0.00002 0.00008 2.83523 R8 2.04945 0.00002 0.00010 0.00016 0.00026 2.04970 R9 2.09028 0.00005 -0.00044 0.00004 -0.00040 2.08988 R10 2.09970 0.00003 -0.00023 0.00005 -0.00019 2.09951 R11 2.91133 -0.00005 0.00044 0.00002 0.00044 2.91178 R12 2.91152 -0.00007 0.00084 -0.00002 0.00081 2.91233 R13 2.09271 0.00006 -0.00063 -0.00003 -0.00066 2.09206 R14 2.08985 0.00001 0.00033 0.00023 0.00056 2.09041 R15 2.08887 0.00012 -0.00129 -0.00006 -0.00136 2.08751 R16 2.09315 0.00006 -0.00031 0.00015 -0.00016 2.09299 A1 1.85107 0.00000 -0.00024 0.00002 -0.00022 1.85085 A2 1.89959 0.00001 0.00048 0.00048 0.00097 1.90056 A3 1.91345 -0.00001 0.00057 0.00029 0.00087 1.91432 A4 1.94008 0.00000 -0.00010 0.00006 -0.00003 1.94004 A5 1.91425 0.00001 -0.00051 -0.00007 -0.00057 1.91367 A6 1.94301 -0.00002 -0.00018 -0.00073 -0.00093 1.94208 A7 2.04125 0.00000 -0.00005 0.00003 -0.00002 2.04123 A8 2.08924 0.00000 0.00006 0.00004 0.00009 2.08933 A9 2.15270 -0.00001 -0.00001 -0.00007 -0.00007 2.15263 A10 2.09379 -0.00002 0.00099 0.00060 0.00158 2.09537 A11 2.15105 0.00002 -0.00045 -0.00018 -0.00062 2.15043 A12 2.03831 0.00000 -0.00055 -0.00042 -0.00097 2.03734 A13 1.93695 0.00000 -0.00070 -0.00032 -0.00100 1.93595 A14 1.89283 0.00000 -0.00083 -0.00055 -0.00137 1.89146 A15 1.96003 0.00003 0.00110 0.00140 0.00247 1.96250 A16 1.84936 0.00001 0.00015 0.00004 0.00018 1.84954 A17 1.91152 -0.00002 0.00016 -0.00038 -0.00020 1.91133 A18 1.90961 -0.00001 0.00005 -0.00029 -0.00023 1.90938 A19 2.00557 0.00000 0.00085 0.00058 0.00137 2.00694 A20 1.89496 0.00000 0.00020 0.00022 0.00044 1.89540 A21 1.89944 0.00001 -0.00055 -0.00025 -0.00078 1.89866 A22 1.89596 -0.00001 0.00037 -0.00027 0.00011 1.89607 A23 1.91325 -0.00001 -0.00025 -0.00026 -0.00049 1.91276 A24 1.84811 0.00001 -0.00073 -0.00007 -0.00081 1.84730 A25 1.99854 0.00002 -0.00074 -0.00039 -0.00118 1.99735 A26 1.90432 -0.00001 0.00041 0.00028 0.00070 1.90503 A27 1.89331 0.00000 -0.00033 -0.00019 -0.00050 1.89281 A28 1.91402 -0.00001 0.00019 -0.00013 0.00007 1.91409 A29 1.89816 0.00000 -0.00021 -0.00001 -0.00021 1.89794 A30 1.84954 0.00001 0.00081 0.00050 0.00130 1.85084 D1 -1.76460 0.00000 0.00193 0.00011 0.00204 -1.76257 D2 1.37775 -0.00001 0.00136 0.00044 0.00180 1.37955 D3 0.26787 0.00000 0.00188 0.00045 0.00233 0.27020 D4 -2.87297 0.00000 0.00131 0.00078 0.00210 -2.87087 D5 2.40759 0.00001 0.00102 -0.00012 0.00091 2.40850 D6 -0.73324 0.00001 0.00045 0.00022 0.00067 -0.73257 D7 -1.36065 0.00001 0.00388 0.00566 0.00954 -1.35111 D8 0.79175 0.00000 0.00390 0.00543 0.00933 0.80108 D9 2.79909 0.00000 0.00490 0.00608 0.01098 2.81007 D10 2.89672 0.00001 0.00412 0.00551 0.00964 2.90636 D11 -1.23407 0.00000 0.00415 0.00528 0.00943 -1.22463 D12 0.77327 0.00000 0.00514 0.00593 0.01107 0.78435 D13 0.74220 0.00001 0.00474 0.00599 0.01072 0.75292 D14 2.89460 0.00000 0.00477 0.00576 0.01052 2.90512 D15 -1.38124 0.00000 0.00576 0.00640 0.01216 -1.36908 D16 -0.01076 0.00001 -0.00114 -0.00137 -0.00252 -0.01328 D17 3.14011 0.00000 -0.00025 -0.00074 -0.00100 3.13910 D18 3.13164 0.00001 -0.00175 -0.00102 -0.00277 3.12887 D19 -0.00068 0.00000 -0.00086 -0.00039 -0.00125 -0.00193 D20 2.85785 -0.00002 -0.00279 -0.00272 -0.00552 2.85233 D21 -1.40073 -0.00001 -0.00349 -0.00317 -0.00666 -1.40739 D22 0.71173 -0.00001 -0.00329 -0.00301 -0.00632 0.70541 D23 -0.29243 -0.00001 -0.00363 -0.00331 -0.00694 -0.29938 D24 1.73218 0.00000 -0.00433 -0.00376 -0.00809 1.72409 D25 -2.43855 0.00000 -0.00412 -0.00360 -0.00774 -2.44629 D26 -0.62520 0.00000 0.00854 0.00905 0.01759 -0.60761 D27 1.50141 -0.00001 0.00975 0.00926 0.01900 1.52041 D28 -2.77783 0.00001 0.00870 0.00916 0.01787 -2.75996 D29 -2.78557 0.00000 0.00854 0.00874 0.01729 -2.76828 D30 -0.65896 -0.00001 0.00975 0.00895 0.01870 -0.64025 D31 1.34499 0.00001 0.00870 0.00886 0.01757 1.36256 D32 1.47758 0.00001 0.00825 0.00907 0.01731 1.49489 D33 -2.67899 -0.00001 0.00945 0.00928 0.01872 -2.66027 D34 -0.67504 0.00001 0.00840 0.00919 0.01759 -0.65745 D35 -0.08022 -0.00002 -0.00887 -0.01030 -0.01917 -0.09939 D36 -2.22740 -0.00002 -0.00901 -0.01029 -0.01930 -2.24670 D37 2.04057 -0.00001 -0.00995 -0.01082 -0.02078 2.01979 D38 -2.20630 -0.00002 -0.00998 -0.01078 -0.02076 -2.22706 D39 1.92971 -0.00001 -0.01012 -0.01077 -0.02089 1.90882 D40 -0.08550 -0.00001 -0.01107 -0.01130 -0.02237 -0.10787 D41 2.06502 -0.00002 -0.00918 -0.01041 -0.01959 2.04543 D42 -0.08216 -0.00001 -0.00932 -0.01040 -0.01972 -0.10188 D43 -2.09737 -0.00001 -0.01026 -0.01092 -0.02120 -2.11857 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.034027 0.001800 NO RMS Displacement 0.008810 0.001200 NO Predicted change in Energy=-1.488885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411888 0.090289 0.328519 2 1 0 -1.400807 0.084323 1.439094 3 1 0 -2.477567 0.126539 0.033527 4 6 0 -0.673855 1.302295 -0.158146 5 1 0 -1.273438 2.146070 -0.481099 6 6 0 0.663510 1.300736 -0.177228 7 6 0 1.420459 0.097458 0.302523 8 1 0 2.470413 0.127572 -0.043514 9 1 0 1.253756 2.143961 -0.519371 10 1 0 1.463262 0.130185 1.412229 11 6 0 0.768596 -1.224791 -0.145737 12 6 0 -0.771333 -1.204746 -0.203404 13 1 0 1.156791 -1.487622 -1.148646 14 1 0 1.104009 -2.034199 0.529560 15 1 0 -1.175672 -2.066057 0.357788 16 1 0 -1.090016 -1.347365 -1.254496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110647 0.000000 3 H 1.106348 1.771105 0.000000 4 C 1.500164 2.136139 2.161600 0.000000 5 H 2.213794 2.820313 2.406921 1.084322 0.000000 6 C 2.455247 2.890253 3.359988 1.337503 2.135110 7 C 2.832475 3.041629 3.907404 2.459675 3.473896 8 H 3.900264 4.145641 4.948579 3.358502 4.275773 9 H 3.470179 3.889010 4.277669 2.134144 2.527485 10 H 3.072866 2.864561 4.175040 2.899515 3.890759 11 C 2.590147 2.988607 3.520767 2.909807 3.955385 12 C 1.539600 2.180765 2.177083 2.509343 3.399587 13 H 3.357072 3.963422 4.148687 3.480803 4.422143 14 H 3.299030 3.404333 4.212187 3.842646 4.914095 15 H 2.169443 2.417446 2.570516 3.444387 4.295964 16 H 2.162495 3.066227 2.399311 2.897563 3.582719 6 7 8 9 10 6 C 0.000000 7 C 1.500337 0.000000 8 H 2.158492 1.105917 0.000000 9 H 1.084657 2.211668 2.402606 0.000000 10 H 2.129828 1.111013 1.770183 2.798261 0.000000 11 C 2.527908 1.540845 2.176125 3.423955 2.178481 12 C 2.887369 2.599163 3.508497 3.926151 3.063613 13 H 2.993646 2.165154 2.357068 3.686975 3.044553 14 H 3.437350 2.166944 2.620826 4.310417 2.364894 15 H 3.873517 3.379904 4.273990 4.939209 3.591560 16 H 3.353774 3.288511 4.039625 4.268845 3.976657 11 12 13 14 15 11 C 0.000000 12 C 1.541138 0.000000 13 H 1.107069 2.165909 0.000000 14 H 1.106196 2.177644 1.765760 0.000000 15 H 2.177486 1.104665 2.836250 2.286366 0.000000 16 H 2.167673 1.107562 2.253668 2.910042 1.767290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414007 -0.045122 0.329017 2 1 0 -1.401956 -0.049558 1.439589 3 1 0 -2.478374 -0.111291 0.034482 4 6 0 -0.795728 1.231845 -0.158404 5 1 0 -1.473550 2.014144 -0.481393 6 6 0 0.535622 1.358459 -0.178076 7 6 0 1.404604 0.233457 0.301770 8 1 0 2.446698 0.363924 -0.044741 9 1 0 1.042197 2.254236 -0.520779 10 1 0 1.444522 0.270576 1.411445 11 6 0 0.882285 -1.145357 -0.145732 12 6 0 -0.652499 -1.273015 -0.202727 13 1 0 1.293477 -1.370172 -1.148718 14 1 0 1.294002 -1.918625 0.529706 15 1 0 -0.972202 -2.168891 0.358949 16 1 0 -0.956472 -1.445938 -1.253627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6137742 4.5938096 2.5778654 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 146.4513030359 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000080 -0.000034 -0.008533 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178796705458E-02 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9999 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 -0.000295901 -0.000223705 -0.000015881 2 1 0.000062114 -0.000022769 -0.000062821 3 1 0.000152361 0.000019868 0.000064449 4 6 -0.000012244 -0.000009993 0.000042006 5 1 0.000022125 -0.000030864 -0.000041250 6 6 0.000115240 0.000018862 -0.000004218 7 6 -0.000408352 0.000035391 -0.000173008 8 1 0.000164627 -0.000055958 -0.000052638 9 1 0.000008597 0.000001490 0.000003736 10 1 0.000023756 -0.000045086 0.000103057 11 6 -0.000141785 -0.000053311 0.000354401 12 6 0.000583729 0.000667172 -0.000079178 13 1 -0.000009163 -0.000014026 -0.000199947 14 1 -0.000072932 0.000091486 -0.000009732 15 1 -0.000142424 -0.000336569 0.000163854 16 1 -0.000049749 -0.000041987 -0.000092829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667172 RMS 0.000182858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397797 RMS 0.000078976 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.88D-06 DEPred=-1.49D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 5.0454D-01 2.6825D-01 Trust test= 1.26D+00 RLast= 8.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 1 0 Eigenvalues --- 0.00011 0.00712 0.01306 0.01410 0.01925 Eigenvalues --- 0.02837 0.02907 0.03603 0.04488 0.05057 Eigenvalues --- 0.05112 0.05751 0.05861 0.08052 0.08622 Eigenvalues --- 0.08783 0.09240 0.09722 0.10092 0.11812 Eigenvalues --- 0.12536 0.15992 0.16005 0.20037 0.20692 Eigenvalues --- 0.21887 0.27056 0.28484 0.30533 0.31542 Eigenvalues --- 0.32465 0.32539 0.32730 0.32808 0.32902 Eigenvalues --- 0.33012 0.33310 0.35425 0.35531 0.36896 Eigenvalues --- 0.57932 0.89309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.50753416D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25657 0.00000 0.40835 -0.63078 -0.03415 Iteration 1 RMS(Cart)= 0.01098715 RMS(Int)= 0.00007169 Iteration 2 RMS(Cart)= 0.00008404 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09882 -0.00006 0.00003 -0.00010 -0.00007 2.09875 R2 2.09069 -0.00016 0.00045 0.00014 0.00059 2.09129 R3 2.83490 0.00003 -0.00004 -0.00032 -0.00035 2.83455 R4 2.90942 -0.00017 0.00038 -0.00019 0.00019 2.90961 R5 2.04907 -0.00002 0.00009 0.00000 0.00009 2.04916 R6 2.52751 0.00003 0.00000 -0.00023 -0.00021 2.52730 R7 2.83523 -0.00008 0.00024 -0.00024 0.00000 2.83523 R8 2.04970 0.00000 0.00009 0.00020 0.00029 2.04999 R9 2.08988 0.00017 -0.00033 -0.00001 -0.00034 2.08954 R10 2.09951 0.00010 -0.00016 0.00001 -0.00015 2.09936 R11 2.91178 -0.00017 0.00052 0.00002 0.00053 2.91230 R12 2.91233 -0.00035 0.00086 0.00003 0.00087 2.91320 R13 2.09206 0.00018 -0.00050 -0.00008 -0.00058 2.09148 R14 2.09041 -0.00009 0.00025 0.00037 0.00063 2.09104 R15 2.08751 0.00040 -0.00107 -0.00017 -0.00124 2.08628 R16 2.09299 0.00011 -0.00029 0.00024 -0.00005 2.09294 A1 1.85085 0.00000 -0.00022 0.00006 -0.00017 1.85068 A2 1.90056 0.00003 0.00034 0.00083 0.00117 1.90173 A3 1.91432 -0.00003 0.00042 0.00061 0.00103 1.91535 A4 1.94004 0.00001 -0.00002 -0.00003 -0.00003 1.94002 A5 1.91367 0.00006 -0.00034 -0.00014 -0.00047 1.91320 A6 1.94208 -0.00007 -0.00016 -0.00124 -0.00144 1.94065 A7 2.04123 0.00001 -0.00006 0.00006 0.00001 2.04124 A8 2.08933 0.00000 0.00008 0.00005 0.00010 2.08943 A9 2.15263 -0.00001 -0.00002 -0.00010 -0.00011 2.15252 A10 2.09537 -0.00008 0.00085 0.00100 0.00181 2.09718 A11 2.15043 0.00005 -0.00040 -0.00031 -0.00070 2.14973 A12 2.03734 0.00003 -0.00045 -0.00069 -0.00113 2.03621 A13 1.93595 0.00001 -0.00055 -0.00060 -0.00113 1.93482 A14 1.89146 0.00003 -0.00069 -0.00096 -0.00163 1.88983 A15 1.96250 0.00004 0.00090 0.00223 0.00305 1.96555 A16 1.84954 0.00001 0.00004 0.00010 0.00013 1.84968 A17 1.91133 -0.00005 0.00019 -0.00048 -0.00026 1.91107 A18 1.90938 -0.00005 0.00006 -0.00042 -0.00035 1.90903 A19 2.00694 0.00000 0.00070 0.00083 0.00141 2.00835 A20 1.89540 0.00000 0.00013 0.00039 0.00055 1.89595 A21 1.89866 0.00002 -0.00046 -0.00044 -0.00086 1.89780 A22 1.89607 -0.00003 0.00034 -0.00031 0.00006 1.89612 A23 1.91276 -0.00003 -0.00014 -0.00040 -0.00050 1.91226 A24 1.84730 0.00004 -0.00067 -0.00013 -0.00082 1.84648 A25 1.99735 0.00011 -0.00058 -0.00085 -0.00153 1.99583 A26 1.90503 -0.00004 0.00033 0.00050 0.00085 1.90588 A27 1.89281 -0.00001 -0.00028 -0.00028 -0.00053 1.89228 A28 1.91409 -0.00006 0.00021 -0.00012 0.00012 1.91421 A29 1.89794 -0.00001 -0.00013 0.00003 -0.00008 1.89787 A30 1.85084 0.00000 0.00053 0.00085 0.00137 1.85221 D1 -1.76257 -0.00004 0.00137 0.00054 0.00190 -1.76066 D2 1.37955 -0.00002 0.00121 0.00051 0.00172 1.38126 D3 0.27020 -0.00002 0.00129 0.00110 0.00239 0.27259 D4 -2.87087 0.00001 0.00113 0.00107 0.00220 -2.86867 D5 2.40850 0.00002 0.00072 0.00002 0.00075 2.40925 D6 -0.73257 0.00004 0.00056 -0.00001 0.00056 -0.73201 D7 -1.35111 0.00005 0.00330 0.00922 0.01253 -1.33859 D8 0.80108 0.00003 0.00342 0.00884 0.01225 0.81334 D9 2.81007 0.00000 0.00407 0.00996 0.01404 2.82411 D10 2.90636 0.00003 0.00353 0.00888 0.01241 2.91876 D11 -1.22463 0.00000 0.00365 0.00850 0.01214 -1.21250 D12 0.78435 -0.00002 0.00430 0.00962 0.01392 0.79827 D13 0.75292 0.00002 0.00390 0.00987 0.01375 0.76668 D14 2.90512 0.00000 0.00402 0.00948 0.01348 2.91860 D15 -1.36908 -0.00003 0.00467 0.01060 0.01527 -1.35382 D16 -0.01328 0.00001 -0.00111 -0.00191 -0.00303 -0.01631 D17 3.13910 -0.00001 -0.00039 -0.00082 -0.00123 3.13787 D18 3.12887 0.00003 -0.00128 -0.00195 -0.00323 3.12564 D19 -0.00193 0.00001 -0.00057 -0.00086 -0.00143 -0.00336 D20 2.85233 -0.00004 -0.00224 -0.00453 -0.00679 2.84553 D21 -1.40739 -0.00001 -0.00291 -0.00531 -0.00821 -1.41560 D22 0.70541 -0.00001 -0.00274 -0.00507 -0.00783 0.69759 D23 -0.29938 -0.00002 -0.00292 -0.00555 -0.00848 -0.30785 D24 1.72409 0.00001 -0.00358 -0.00632 -0.00989 1.71420 D25 -2.44629 0.00001 -0.00341 -0.00608 -0.00951 -2.45580 D26 -0.60761 -0.00001 0.00724 0.01473 0.02197 -0.58564 D27 1.52041 -0.00005 0.00825 0.01519 0.02343 1.54384 D28 -2.75996 0.00000 0.00728 0.01500 0.02230 -2.73766 D29 -2.76828 -0.00002 0.00718 0.01429 0.02148 -2.74680 D30 -0.64025 -0.00006 0.00819 0.01475 0.02294 -0.61732 D31 1.36256 0.00000 0.00722 0.01457 0.02180 1.38436 D32 1.49489 0.00003 0.00699 0.01468 0.02166 1.51655 D33 -2.66027 -0.00001 0.00800 0.01514 0.02312 -2.63715 D34 -0.65745 0.00004 0.00703 0.01495 0.02199 -0.63547 D35 -0.09939 -0.00005 -0.00748 -0.01676 -0.02425 -0.12364 D36 -2.24670 -0.00004 -0.00766 -0.01671 -0.02436 -2.27107 D37 2.01979 0.00000 -0.00833 -0.01767 -0.02602 1.99378 D38 -2.22706 -0.00003 -0.00838 -0.01760 -0.02597 -2.25303 D39 1.90882 -0.00002 -0.00856 -0.01754 -0.02609 1.88273 D40 -0.10787 0.00002 -0.00923 -0.01851 -0.02774 -0.13561 D41 2.04543 -0.00004 -0.00770 -0.01706 -0.02476 2.02067 D42 -0.10188 -0.00003 -0.00787 -0.01700 -0.02487 -0.12675 D43 -2.11857 0.00001 -0.00855 -0.01796 -0.02653 -2.14510 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.042242 0.001800 NO RMS Displacement 0.010985 0.001200 NO Predicted change in Energy=-1.446686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412217 0.088737 0.330278 2 1 0 -1.399294 0.078174 1.440764 3 1 0 -2.478765 0.125266 0.037293 4 6 0 -0.675882 1.302425 -0.154187 5 1 0 -1.276531 2.147670 -0.471427 6 6 0 0.661293 1.300892 -0.178212 7 6 0 1.422358 0.098420 0.297027 8 1 0 2.468477 0.128254 -0.059904 9 1 0 1.249744 2.145550 -0.520394 10 1 0 1.476414 0.136162 1.406005 11 6 0 0.768000 -1.227257 -0.138244 12 6 0 -0.771758 -1.203170 -0.209597 13 1 0 1.163895 -1.507010 -1.133194 14 1 0 1.094470 -2.028197 0.551914 15 1 0 -1.182876 -2.068768 0.338636 16 1 0 -1.081108 -1.332500 -1.265157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110612 0.000000 3 H 1.106661 1.771216 0.000000 4 C 1.499978 2.136816 2.161655 0.000000 5 H 2.213673 2.820347 2.407131 1.084371 0.000000 6 C 2.455060 2.891736 3.359836 1.337391 2.134987 7 C 2.834786 3.044711 3.909852 2.460861 3.474759 8 H 3.900460 4.148996 4.948198 3.357762 4.274633 9 H 3.469893 3.890706 4.277188 2.133777 2.526751 10 H 3.082795 2.876503 4.185323 2.902886 3.892252 11 C 2.589343 2.982379 3.521593 2.912789 3.959956 12 C 1.539700 2.181590 2.177056 2.508041 3.398747 13 H 3.365191 3.963333 4.159728 3.498023 4.444131 14 H 3.288466 3.383152 4.203599 3.837417 4.909862 15 H 2.169677 2.422991 2.565916 3.444541 4.294570 16 H 2.162166 3.068103 2.403103 2.888130 3.574883 6 7 8 9 10 6 C 0.000000 7 C 1.500337 0.000000 8 H 2.157543 1.105738 0.000000 9 H 1.084810 2.211044 2.401426 0.000000 10 H 2.128558 1.110936 1.770068 2.792854 0.000000 11 C 2.530715 1.541124 2.176044 3.428402 2.178409 12 C 2.885298 2.600951 3.506312 3.923900 3.075428 13 H 3.008141 2.165581 2.351165 3.704604 3.040594 14 H 3.435631 2.166790 2.629163 4.312090 2.357924 15 H 3.875912 3.389053 4.279967 4.941260 3.615635 16 H 3.339486 3.279527 4.023182 4.252573 3.979070 11 12 13 14 15 11 C 0.000000 12 C 1.541598 0.000000 13 H 1.106761 2.166126 0.000000 14 H 1.106529 2.177928 1.765232 0.000000 15 H 2.177493 1.104010 2.826516 2.287670 0.000000 16 H 2.167997 1.107534 2.255639 2.918712 1.767654 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412692 -0.074239 0.330382 2 1 0 -1.398476 -0.082505 1.440872 3 1 0 -2.476373 -0.161224 0.037610 4 6 0 -0.821404 1.215991 -0.155022 5 1 0 -1.515625 1.986066 -0.472671 6 6 0 0.507012 1.368757 -0.179342 7 6 0 1.401824 0.262458 0.296499 8 1 0 2.437460 0.412575 -0.060682 9 1 0 0.994011 2.275452 -0.522195 10 1 0 1.451325 0.306919 1.405440 11 6 0 0.904753 -1.130161 -0.137779 12 6 0 -0.627508 -1.283966 -0.208807 13 1 0 1.330141 -1.363018 -1.132637 14 1 0 1.321568 -1.887621 0.552820 15 1 0 -0.935913 -2.190860 0.340071 16 1 0 -0.920022 -1.448828 -1.264216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6146188 4.5908147 2.5759284 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 146.4382155622 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000075 -0.000038 -0.009928 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178982341853E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9999 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 -0.000538570 -0.000428120 -0.000065704 2 1 0.000118419 -0.000040575 -0.000115410 3 1 0.000267279 0.000035660 0.000117258 4 6 -0.000047422 0.000021162 0.000117371 5 1 0.000030723 -0.000056674 -0.000088411 6 6 0.000229677 0.000058671 -0.000050737 7 6 -0.000668562 0.000024175 -0.000276320 8 1 0.000279551 -0.000096401 -0.000074099 9 1 -0.000000351 -0.000005071 0.000006256 10 1 0.000049891 -0.000086100 0.000177783 11 6 -0.000310453 -0.000135755 0.000604904 12 6 0.001056765 0.001165473 -0.000119262 13 1 -0.000022652 -0.000008695 -0.000317611 14 1 -0.000139482 0.000193214 -0.000064153 15 1 -0.000234341 -0.000549800 0.000245966 16 1 -0.000070472 -0.000091166 -0.000097831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165473 RMS 0.000319885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669841 RMS 0.000138104 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.86D-06 DEPred=-1.45D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3559D-01 Trust test= 1.28D+00 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00003 0.00717 0.01306 0.01422 0.01944 Eigenvalues --- 0.02851 0.02914 0.03597 0.04490 0.05061 Eigenvalues --- 0.05244 0.05765 0.05910 0.08067 0.08603 Eigenvalues --- 0.08796 0.09228 0.09790 0.10098 0.11816 Eigenvalues --- 0.12541 0.15990 0.16005 0.20020 0.20688 Eigenvalues --- 0.21895 0.27079 0.28494 0.30548 0.31445 Eigenvalues --- 0.32465 0.32545 0.32720 0.32754 0.32884 Eigenvalues --- 0.32964 0.33170 0.35432 0.35516 0.37143 Eigenvalues --- 0.58315 1.51672 Eigenvalue 1 is 2.86D-05 Eigenvector: D40 D43 D39 D37 D38 1 0.24639 0.23639 0.23279 0.23211 0.23186 D42 D41 D36 D35 D27 1 0.22278 0.22186 0.21850 0.21758 -0.20909 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.46791261D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.62109 4.79432 6.40584 -5.97727 -0.60180 Iteration 1 RMS(Cart)= 0.03495549 RMS(Int)= 0.00070787 Iteration 2 RMS(Cart)= 0.00085478 RMS(Int)= 0.00018662 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09875 -0.00011 0.00041 -0.00006 0.00035 2.09910 R2 2.09129 -0.00029 -0.00133 0.00015 -0.00118 2.09011 R3 2.83455 0.00007 0.00067 0.00007 0.00086 2.83541 R4 2.90961 -0.00032 0.00000 0.00005 0.00006 2.90967 R5 2.04916 -0.00004 -0.00024 0.00004 -0.00020 2.04896 R6 2.52730 0.00009 0.00029 0.00016 0.00062 2.52792 R7 2.83523 -0.00009 -0.00007 -0.00001 -0.00003 2.83520 R8 2.04999 -0.00001 -0.00094 0.00022 -0.00072 2.04928 R9 2.08954 0.00029 0.00039 0.00020 0.00059 2.09013 R10 2.09936 0.00018 0.00004 0.00009 0.00013 2.09949 R11 2.91230 -0.00029 -0.00129 -0.00016 -0.00160 2.91070 R12 2.91320 -0.00067 -0.00157 0.00031 -0.00143 2.91176 R13 2.09148 0.00028 0.00112 0.00023 0.00135 2.09283 R14 2.09104 -0.00022 -0.00165 0.00045 -0.00120 2.08983 R15 2.08628 0.00064 0.00242 0.00036 0.00278 2.08906 R16 2.09294 0.00012 -0.00022 0.00047 0.00025 2.09319 A1 1.85068 0.00001 0.00017 -0.00008 0.00005 1.85073 A2 1.90173 0.00005 -0.00359 0.00032 -0.00322 1.89852 A3 1.91535 -0.00006 -0.00283 0.00014 -0.00263 1.91272 A4 1.94002 0.00001 -0.00032 0.00006 -0.00013 1.93988 A5 1.91320 0.00012 0.00063 -0.00025 0.00049 1.91369 A6 1.94065 -0.00013 0.00557 -0.00018 0.00508 1.94573 A7 2.04124 0.00002 -0.00016 0.00002 -0.00005 2.04119 A8 2.08943 -0.00002 -0.00026 0.00007 -0.00035 2.08908 A9 2.15252 -0.00001 0.00041 -0.00010 0.00040 2.15292 A10 2.09718 -0.00014 -0.00531 0.00003 -0.00551 2.09167 A11 2.14973 0.00008 0.00196 0.00016 0.00223 2.15196 A12 2.03621 0.00007 0.00341 -0.00019 0.00333 2.03954 A13 1.93482 0.00002 0.00306 0.00004 0.00328 1.93811 A14 1.88983 0.00008 0.00482 -0.00025 0.00473 1.89456 A15 1.96555 0.00005 -0.01001 0.00050 -0.01010 1.95545 A16 1.84968 0.00000 -0.00007 0.00025 0.00009 1.84976 A17 1.91107 -0.00008 0.00131 -0.00042 0.00115 1.91222 A18 1.90903 -0.00008 0.00154 -0.00014 0.00149 1.91052 A19 2.00835 0.00002 -0.00387 0.00004 -0.00477 2.00358 A20 1.89595 0.00000 -0.00177 0.00028 -0.00124 1.89471 A21 1.89780 0.00003 0.00233 -0.00003 0.00261 1.90041 A22 1.89612 -0.00006 0.00054 -0.00026 0.00053 1.89666 A23 1.91226 -0.00005 0.00137 -0.00011 0.00156 1.91382 A24 1.84648 0.00007 0.00184 0.00009 0.00180 1.84828 A25 1.99583 0.00021 0.00458 -0.00012 0.00371 1.99954 A26 1.90588 -0.00006 -0.00265 0.00006 -0.00237 1.90351 A27 1.89228 -0.00001 0.00137 -0.00039 0.00122 1.89350 A28 1.91421 -0.00011 -0.00013 -0.00002 0.00013 1.91435 A29 1.89787 -0.00003 -0.00019 -0.00014 -0.00017 1.89769 A30 1.85221 -0.00001 -0.00356 0.00066 -0.00301 1.84920 D1 -1.76066 -0.00008 -0.00281 0.00067 -0.00220 -1.76286 D2 1.38126 -0.00003 -0.00421 0.00043 -0.00378 1.37748 D3 0.27259 -0.00004 -0.00495 0.00079 -0.00415 0.26844 D4 -2.86867 0.00002 -0.00635 0.00056 -0.00574 -2.87440 D5 2.40925 0.00003 -0.00045 0.00039 -0.00002 2.40924 D6 -0.73201 0.00009 -0.00185 0.00015 -0.00160 -0.73361 D7 -1.33859 0.00010 -0.04364 0.00094 -0.04271 -1.38129 D8 0.81334 0.00006 -0.04257 0.00088 -0.04171 0.77162 D9 2.82411 0.00000 -0.04745 0.00149 -0.04588 2.77823 D10 2.91876 0.00005 -0.04259 0.00110 -0.04154 2.87722 D11 -1.21250 0.00001 -0.04152 0.00105 -0.04055 -1.25305 D12 0.79827 -0.00004 -0.04640 0.00165 -0.04471 0.75356 D13 0.76668 0.00004 -0.04641 0.00132 -0.04520 0.72148 D14 2.91860 0.00000 -0.04534 0.00127 -0.04420 2.87440 D15 -1.35382 -0.00005 -0.05022 0.00187 -0.04837 -1.40219 D16 -0.01631 0.00001 0.01059 -0.00033 0.01023 -0.00608 D17 3.13787 -0.00003 0.00497 -0.00025 0.00463 -3.14068 D18 3.12564 0.00006 0.00909 -0.00058 0.00854 3.13418 D19 -0.00336 0.00003 0.00348 -0.00050 0.00294 -0.00042 D20 2.84553 -0.00006 0.02162 -0.00087 0.02061 2.86614 D21 -1.41560 -0.00001 0.02603 -0.00069 0.02533 -1.39028 D22 0.69759 -0.00002 0.02489 -0.00072 0.02399 0.72158 D23 -0.30785 -0.00003 0.02688 -0.00094 0.02586 -0.28200 D24 1.71420 0.00002 0.03128 -0.00076 0.03057 1.74477 D25 -2.45580 0.00001 0.03015 -0.00079 0.02924 -2.42656 D26 -0.58564 -0.00003 -0.07221 0.00215 -0.06999 -0.65563 D27 1.54384 -0.00009 -0.07554 0.00205 -0.07351 1.47034 D28 -2.73766 0.00000 -0.07307 0.00229 -0.07066 -2.80832 D29 -2.74680 -0.00004 -0.07007 0.00205 -0.06797 -2.81478 D30 -0.61732 -0.00011 -0.07340 0.00195 -0.07149 -0.68881 D31 1.38436 -0.00001 -0.07093 0.00219 -0.06865 1.31571 D32 1.51655 0.00005 -0.07159 0.00207 -0.06956 1.44699 D33 -2.63715 -0.00002 -0.07492 0.00197 -0.07308 -2.71023 D34 -0.63547 0.00008 -0.07245 0.00221 -0.07024 -0.70571 D35 -0.12364 -0.00009 0.08096 -0.00246 0.07847 -0.04517 D36 -2.27107 -0.00007 0.08123 -0.00245 0.07880 -2.19226 D37 1.99378 0.00002 0.08566 -0.00315 0.08242 2.07620 D38 -2.25303 -0.00005 0.08554 -0.00265 0.08296 -2.17008 D39 1.88273 -0.00004 0.08581 -0.00263 0.08329 1.96602 D40 -0.13561 0.00005 0.09024 -0.00333 0.08691 -0.04871 D41 2.02067 -0.00007 0.08231 -0.00256 0.07967 2.10034 D42 -0.12675 -0.00005 0.08258 -0.00255 0.08001 -0.04674 D43 -2.14510 0.00003 0.08701 -0.00324 0.08363 -2.06147 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.135947 0.001800 NO RMS Displacement 0.035000 0.001200 NO Predicted change in Energy=-1.792792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411099 0.093633 0.324344 2 1 0 -1.406118 0.098194 1.435119 3 1 0 -2.474817 0.128889 0.023378 4 6 0 -0.669225 1.301764 -0.166921 5 1 0 -1.266311 2.143072 -0.500560 6 6 0 0.668468 1.300126 -0.174865 7 6 0 1.416525 0.095024 0.314122 8 1 0 2.473944 0.125904 -0.008761 9 1 0 1.262827 2.140493 -0.516201 10 1 0 1.435013 0.117111 1.424752 11 6 0 0.769952 -1.219249 -0.162414 12 6 0 -0.770616 -1.208889 -0.189463 13 1 0 1.140909 -1.445486 -1.181097 14 1 0 1.125124 -2.046406 0.479974 15 1 0 -1.159119 -2.059383 0.400297 16 1 0 -1.109236 -1.380149 -1.230103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110795 0.000000 3 H 1.106038 1.770896 0.000000 4 C 1.500433 2.134976 2.161484 0.000000 5 H 2.213963 2.819207 2.406644 1.084262 0.000000 6 C 2.455492 2.888010 3.360259 1.337718 2.135416 7 C 2.827643 3.037097 3.902335 2.457230 3.472148 8 H 3.899430 4.140101 4.948866 3.359639 4.277889 9 H 3.470740 3.886117 4.278748 2.135016 2.529188 10 H 3.051525 2.841213 4.153403 2.892169 3.886964 11 C 2.591828 3.003839 3.518596 2.902888 3.945365 12 C 1.539734 2.179815 2.176982 2.512800 3.402666 13 H 3.338860 3.964199 4.123456 3.442749 4.374423 14 H 3.322110 3.452361 4.230835 3.853363 4.922614 15 H 2.169041 2.405619 2.581019 3.443696 4.299262 16 H 2.163206 3.062196 2.390234 2.918325 3.601387 6 7 8 9 10 6 C 0.000000 7 C 1.500323 0.000000 8 H 2.160123 1.106048 0.000000 9 H 1.084430 2.212917 2.404760 0.000000 10 H 2.132110 1.111003 1.770428 2.809097 0.000000 11 C 2.521449 1.540279 2.176381 3.414083 2.178821 12 C 2.892461 2.595645 3.513045 3.931922 3.037888 13 H 2.962109 2.164443 2.370784 3.649136 3.052647 14 H 3.440440 2.167521 2.603288 4.305979 2.381060 15 H 3.867453 3.358994 4.259337 4.934040 3.537818 16 H 3.384913 3.307603 4.074192 4.304795 3.970295 11 12 13 14 15 11 C 0.000000 12 C 1.540839 0.000000 13 H 1.107478 2.166389 0.000000 14 H 1.105893 2.177937 1.766496 0.000000 15 H 2.178023 1.105483 2.857937 2.285669 0.000000 16 H 2.167301 1.107666 2.251627 2.891474 1.766932 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414677 0.027766 0.325576 2 1 0 -1.409026 0.032291 1.436348 3 1 0 -2.479122 0.013519 0.025456 4 6 0 -0.730261 1.269251 -0.165941 5 1 0 -1.366143 2.081920 -0.498880 6 6 0 0.606051 1.329912 -0.174939 7 6 0 1.409806 0.160837 0.313130 8 1 0 2.464381 0.241003 -0.010577 9 1 0 1.160358 2.197126 -0.516512 10 1 0 1.428132 0.183498 1.423751 11 6 0 0.824758 -1.182007 -0.163258 12 6 0 -0.714642 -1.243394 -0.189092 13 1 0 1.205034 -1.390482 -1.182294 14 1 0 1.218577 -1.991879 0.478624 15 1 0 -1.062647 -2.111197 0.400740 16 1 0 -1.045751 -1.429991 -1.229512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6119221 4.5994024 2.5819038 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 146.4755607650 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999393 -0.000235 0.000179 0.034838 Ang= -3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178154506889E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9999 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 -0.000066348 -0.000012724 -0.000033551 2 1 0.000006965 -0.000000125 -0.000035781 3 1 0.000033629 0.000014245 0.000003799 4 6 0.000086326 -0.000016317 0.000049141 5 1 0.000014811 -0.000014750 -0.000002381 6 6 -0.000104316 0.000042162 0.000039980 7 6 -0.000020357 0.000035594 -0.000073932 8 1 0.000037318 -0.000000783 -0.000029965 9 1 -0.000007880 -0.000010841 0.000002098 10 1 0.000006390 -0.000005608 0.000023446 11 6 -0.000046120 -0.000074233 0.000106784 12 6 0.000121924 0.000090648 -0.000036172 13 1 -0.000015459 -0.000003344 -0.000046933 14 1 -0.000048990 0.000014559 0.000006235 15 1 0.000002770 -0.000055293 0.000054450 16 1 -0.000000662 -0.000003191 -0.000027218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121924 RMS 0.000045360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106205 RMS 0.000023214 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 8.28D-06 DEPred=-1.79D-05 R=-4.62D-01 Trust test=-4.62D-01 RLast= 3.57D-01 DXMaxT set to 1.68D-01 ITU= -1 1 1 0 0 1 0 Eigenvalues --- -1.89330 0.00000 0.00471 0.00887 0.01311 Eigenvalues --- 0.01565 0.02372 0.02932 0.03097 0.03635 Eigenvalues --- 0.04975 0.05099 0.05774 0.05798 0.07992 Eigenvalues --- 0.08450 0.08653 0.09230 0.09862 0.10004 Eigenvalues --- 0.11798 0.12470 0.15551 0.16003 0.19179 Eigenvalues --- 0.20339 0.20734 0.23246 0.27446 0.28695 Eigenvalues --- 0.30515 0.31337 0.32461 0.32542 0.32742 Eigenvalues --- 0.32826 0.32940 0.33086 0.35380 0.35487 Eigenvalues --- 0.37344 0.55400 Eigenvalue 2 is -3.07D-06 should be greater than 0.000000 Eigenvector: D40 D43 D39 D38 D37 1 0.24631 0.23523 0.23461 0.23396 0.23191 D42 D41 D36 D35 D27 1 0.22353 0.22288 0.22021 0.21956 -0.20506 Use linear search instead of GDIIS. RFO step: Lambda=-1.89329911D+00 EMin=-1.89329911D+00 I= 1 Eig= -1.89D+00 Dot1= 4.34D-05 I= 1 Stepn= 4.19D-01 RXN= 4.19D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.34D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.19D-01 in eigenvector direction(s). Step.Grad= 4.66D-07. Skip linear search -- no minimum in search direction. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.05056466 RMS(Int)= 0.00149723 Iteration 2 RMS(Cart)= 0.00158359 RMS(Int)= 0.00049483 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00049482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09910 -0.00004 0.00000 -0.02150 -0.02150 2.07759 R2 2.09011 -0.00003 0.00000 -0.09559 -0.09559 1.99452 R3 2.83541 -0.00002 0.00000 0.04412 0.04358 2.87899 R4 2.90967 -0.00001 0.00000 -0.10835 -0.10768 2.80199 R5 2.04896 -0.00002 0.00000 -0.00593 -0.00593 2.04303 R6 2.52792 -0.00009 0.00000 0.06336 0.06248 2.59040 R7 2.83520 0.00001 0.00000 -0.03463 -0.03493 2.80027 R8 2.04928 -0.00001 0.00000 -0.00235 -0.00235 2.04692 R9 2.09013 0.00004 0.00000 0.08377 0.08377 2.17390 R10 2.09949 0.00002 0.00000 0.05428 0.05428 2.15377 R11 2.91070 0.00003 0.00000 -0.10512 -0.10497 2.80573 R12 2.91176 -0.00011 0.00000 -0.18807 -0.18720 2.72457 R13 2.09283 0.00004 0.00000 0.08717 0.08717 2.18000 R14 2.08983 -0.00002 0.00000 -0.07791 -0.07791 2.01192 R15 2.08906 0.00007 0.00000 0.20471 0.20471 2.29377 R16 2.09319 0.00003 0.00000 0.02835 0.02835 2.12154 A1 1.85073 0.00000 0.00000 0.00279 0.00278 1.85351 A2 1.89852 -0.00001 0.00000 0.02251 0.02173 1.92024 A3 1.91272 -0.00001 0.00000 -0.01522 -0.01566 1.89706 A4 1.93988 0.00000 0.00000 0.00529 0.00539 1.94528 A5 1.91369 0.00002 0.00000 0.03884 0.03911 1.95280 A6 1.94573 0.00000 0.00000 -0.05186 -0.05146 1.89427 A7 2.04119 0.00000 0.00000 0.00764 0.00795 2.04914 A8 2.08908 0.00002 0.00000 -0.00809 -0.00882 2.08026 A9 2.15292 -0.00001 0.00000 0.00046 0.00078 2.15369 A10 2.09167 -0.00001 0.00000 -0.04857 -0.04906 2.04260 A11 2.15196 0.00000 0.00000 0.02408 0.02433 2.17628 A12 2.03954 0.00000 0.00000 0.02451 0.02475 2.06429 A13 1.93811 0.00001 0.00000 0.00769 0.00731 1.94541 A14 1.89456 -0.00001 0.00000 0.03306 0.03377 1.92833 A15 1.95545 0.00001 0.00000 0.01439 0.01421 1.96966 A16 1.84976 0.00001 0.00000 -0.00491 -0.00573 1.84404 A17 1.91222 0.00000 0.00000 -0.02789 -0.02749 1.88473 A18 1.91052 -0.00001 0.00000 -0.02335 -0.02426 1.88626 A19 2.00358 -0.00001 0.00000 0.00845 0.00913 2.01271 A20 1.89471 0.00001 0.00000 -0.00737 -0.00780 1.88691 A21 1.90041 0.00002 0.00000 0.00139 0.00146 1.90187 A22 1.89666 -0.00003 0.00000 -0.01013 -0.00978 1.88688 A23 1.91382 -0.00001 0.00000 -0.01167 -0.01241 1.90140 A24 1.84828 0.00001 0.00000 0.02057 0.02065 1.86893 A25 1.99954 0.00002 0.00000 0.06879 0.06951 2.06905 A26 1.90351 0.00000 0.00000 -0.02262 -0.02269 1.88082 A27 1.89350 0.00000 0.00000 -0.00608 -0.00723 1.88627 A28 1.91435 -0.00002 0.00000 -0.02966 -0.02976 1.88459 A29 1.89769 -0.00001 0.00000 -0.00019 -0.00127 1.89642 A30 1.84920 0.00001 0.00000 -0.01619 -0.01642 1.83277 D1 -1.76286 -0.00001 0.00000 -0.03369 -0.03388 -1.79674 D2 1.37748 0.00001 0.00000 -0.01893 -0.01867 1.35881 D3 0.26844 -0.00001 0.00000 -0.01376 -0.01387 0.25457 D4 -2.87440 0.00000 0.00000 0.00100 0.00134 -2.87306 D5 2.40924 0.00001 0.00000 0.00317 0.00354 2.41278 D6 -0.73361 0.00003 0.00000 0.01793 0.01875 -0.71485 D7 -1.38129 0.00000 0.00000 0.03740 0.03759 -1.34371 D8 0.77162 -0.00001 0.00000 0.03014 0.02979 0.80141 D9 2.77823 0.00001 0.00000 -0.00427 -0.00471 2.77352 D10 2.87722 0.00000 0.00000 0.02059 0.02099 2.89821 D11 -1.25305 -0.00001 0.00000 0.01333 0.01319 -1.23986 D12 0.75356 0.00000 0.00000 -0.02108 -0.02130 0.73225 D13 0.72148 -0.00002 0.00000 0.02205 0.02304 0.74452 D14 2.87440 -0.00003 0.00000 0.01479 0.01524 2.88963 D15 -1.40219 -0.00001 0.00000 -0.01962 -0.01926 -1.42144 D16 -0.00608 0.00000 0.00000 0.00080 0.00067 -0.00540 D17 -3.14068 -0.00001 0.00000 -0.00290 -0.00356 3.13894 D18 3.13418 0.00001 0.00000 0.01655 0.01685 -3.13215 D19 -0.00042 0.00000 0.00000 0.01285 0.01262 0.01219 D20 2.86614 -0.00001 0.00000 -0.01505 -0.01585 2.85030 D21 -1.39028 -0.00001 0.00000 0.00295 0.00216 -1.38812 D22 0.72158 -0.00003 0.00000 0.00514 0.00429 0.72586 D23 -0.28200 0.00000 0.00000 -0.01157 -0.01187 -0.29386 D24 1.74477 0.00000 0.00000 0.00643 0.00614 1.75091 D25 -2.42656 -0.00001 0.00000 0.00862 0.00826 -2.41830 D26 -0.65563 0.00004 0.00000 -0.02335 -0.02430 -0.67993 D27 1.47034 0.00000 0.00000 -0.03626 -0.03665 1.43369 D28 -2.80832 0.00004 0.00000 -0.01514 -0.01564 -2.82396 D29 -2.81478 0.00002 0.00000 -0.02308 -0.02349 -2.83827 D30 -0.68881 -0.00002 0.00000 -0.03599 -0.03584 -0.72465 D31 1.31571 0.00002 0.00000 -0.01487 -0.01483 1.30088 D32 1.44699 0.00002 0.00000 0.01177 0.01081 1.45779 D33 -2.71023 -0.00001 0.00000 -0.00114 -0.00154 -2.71177 D34 -0.70571 0.00002 0.00000 0.01998 0.01947 -0.68624 D35 -0.04517 -0.00001 0.00000 -0.02752 -0.02822 -0.07339 D36 -2.19226 -0.00001 0.00000 -0.02447 -0.02436 -2.21662 D37 2.07620 -0.00001 0.00000 0.01115 0.01137 2.08757 D38 -2.17008 0.00000 0.00000 -0.01612 -0.01695 -2.18702 D39 1.96602 0.00000 0.00000 -0.01306 -0.01309 1.95293 D40 -0.04871 0.00000 0.00000 0.02256 0.02264 -0.02607 D41 2.10034 0.00000 0.00000 -0.02870 -0.02945 2.07089 D42 -0.04674 0.00000 0.00000 -0.02564 -0.02559 -0.07234 D43 -2.06147 0.00001 0.00000 0.00998 0.01013 -2.05133 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.151978 0.001800 NO RMS Displacement 0.051274 0.001200 NO Predicted change in Energy=-1.666352D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412618 0.065702 0.328420 2 1 0 -1.398251 0.046792 1.427579 3 1 0 -2.429901 0.078607 0.047438 4 6 0 -0.677888 1.298987 -0.181699 5 1 0 -1.278649 2.126714 -0.532101 6 6 0 0.692845 1.304032 -0.191853 7 6 0 1.374557 0.088008 0.310540 8 1 0 2.477056 0.058002 -0.016510 9 1 0 1.303784 2.129413 -0.536509 10 1 0 1.391540 0.082286 1.450124 11 6 0 0.726339 -1.167012 -0.146805 12 6 0 -0.714896 -1.141148 -0.176801 13 1 0 1.103109 -1.397524 -1.212506 14 1 0 1.044701 -1.968412 0.477623 15 1 0 -1.119972 -2.094921 0.455311 16 1 0 -1.055537 -1.324877 -1.230648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099415 0.000000 3 H 1.055454 1.723398 0.000000 4 C 1.523496 2.162566 2.147413 0.000000 5 H 2.237457 2.860197 2.419916 1.081123 0.000000 6 C 2.497422 2.928463 3.363105 1.370780 2.163183 7 C 2.787321 2.989639 3.813557 2.433372 3.450488 8 H 3.904945 4.135641 4.907417 3.394260 4.318648 9 H 3.519353 3.936489 4.299675 2.177733 2.582438 10 H 3.020231 2.790109 4.070744 2.902713 3.903692 11 C 2.514072 2.909620 3.398698 2.837996 3.875185 12 C 1.482751 2.110026 2.116442 2.440420 3.335113 13 H 3.293078 3.913170 4.030953 3.392003 4.307665 14 H 3.193477 3.306278 4.055638 3.752054 4.815345 15 H 2.184041 2.368476 2.570311 3.481355 4.338476 16 H 2.119412 3.010830 2.343533 2.850890 3.528630 6 7 8 9 10 6 C 0.000000 7 C 1.481838 0.000000 8 H 2.183287 1.150377 0.000000 9 H 1.083184 2.211298 2.436742 0.000000 10 H 2.162620 1.139724 1.824815 2.853970 0.000000 11 C 2.471681 1.484730 2.140711 3.369233 2.133874 12 C 2.821500 2.472678 3.413533 3.860185 2.929291 13 H 2.916926 2.144798 2.331672 3.596739 3.059841 14 H 3.358703 2.089398 2.530249 4.229392 2.295956 15 H 3.906150 3.317953 4.218566 4.970242 3.469521 16 H 3.323717 3.205755 3.983177 4.240324 3.892921 11 12 13 14 15 11 C 0.000000 12 C 1.441779 0.000000 13 H 1.153608 2.107974 0.000000 14 H 1.064663 2.051540 1.784898 0.000000 15 H 2.152307 1.213811 2.865321 2.168481 0.000000 16 H 2.091583 1.122669 2.159945 2.782683 1.854610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380390 0.311719 0.319676 2 1 0 -1.382160 0.268321 1.418233 3 1 0 -2.374289 0.519500 0.031621 4 6 0 -0.423367 1.396629 -0.157942 5 1 0 -0.855679 2.328643 -0.494517 6 6 0 0.924403 1.146525 -0.157971 7 6 0 1.362304 -0.185051 0.322647 8 1 0 2.443585 -0.413249 0.003079 9 1 0 1.682060 1.850470 -0.480004 10 1 0 1.365104 -0.216797 1.461926 11 6 0 0.497120 -1.287928 -0.166786 12 6 0 -0.913715 -0.993523 -0.206734 13 1 0 0.836398 -1.563051 -1.234498 14 1 0 0.653795 -2.147012 0.442257 15 1 0 -1.496235 -1.867717 0.401371 16 1 0 -1.270711 -1.089330 -1.266811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7794874 4.7309618 2.6827722 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 147.6937628332 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993169 -0.008909 0.005048 0.116238 Ang= -13.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.214317844731E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0010 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 0.017255600 0.037258641 0.008893228 2 1 -0.000291732 0.005108688 0.008310139 3 1 -0.025843005 0.001781248 -0.007129947 4 6 0.030817287 0.001026927 0.003448478 5 1 0.000737185 -0.000791355 0.000723378 6 6 -0.043722513 0.005613410 0.001177017 7 6 0.045521869 0.020344490 0.019050495 8 1 -0.016062852 0.004367453 0.007224019 9 1 -0.003064178 -0.000596235 0.000223946 10 1 0.001180867 0.005050623 -0.011573016 11 6 0.048035513 -0.018138776 -0.034068663 12 6 -0.073741870 -0.067682578 -0.002984886 13 1 -0.001618462 0.000752073 0.014621161 14 1 0.013731684 -0.022061069 0.011626047 15 1 0.009916949 0.030443247 -0.022633434 16 1 -0.002852342 -0.002476788 0.003092039 ------------------------------------------------------------------- Cartesian Forces: Max 0.073741870 RMS 0.022937167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074267304 RMS 0.013414749 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 ITU= 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98835. Iteration 1 RMS(Cart)= 0.06475196 RMS(Int)= 0.00244800 Iteration 2 RMS(Cart)= 0.00255227 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07759 0.00822 0.02091 0.00000 0.02091 2.09851 R2 1.99452 0.02683 0.09564 0.00000 0.09564 2.09016 R3 2.87899 -0.00367 -0.04393 0.00000 -0.04393 2.83507 R4 2.80199 0.04194 0.10636 0.00000 0.10636 2.90835 R5 2.04303 -0.00125 0.00607 0.00000 0.00607 2.04909 R6 2.59040 -0.03014 -0.06236 0.00000 -0.06235 2.52805 R7 2.80027 0.01451 0.03455 0.00000 0.03456 2.83483 R8 2.04692 -0.00225 0.00304 0.00000 0.00304 2.04996 R9 2.17390 -0.01756 -0.08337 0.00000 -0.08337 2.09052 R10 2.15377 -0.01158 -0.05377 0.00000 -0.05377 2.10000 R11 2.80573 0.04314 0.10533 0.00000 0.10533 2.91106 R12 2.72457 0.07427 0.18644 0.00000 0.18643 2.91100 R13 2.18000 -0.01419 -0.08750 0.00000 -0.08750 2.09251 R14 2.01192 0.02753 0.07819 0.00000 0.07819 2.09011 R15 2.29377 -0.03902 -0.20508 0.00000 -0.20508 2.08869 R16 2.12154 -0.00163 -0.02827 0.00000 -0.02827 2.09327 A1 1.85351 0.00053 -0.00280 0.00000 -0.00280 1.85071 A2 1.92024 -0.00749 -0.01829 0.00000 -0.01829 1.90195 A3 1.89706 0.00508 0.01808 0.00000 0.01808 1.91514 A4 1.94528 -0.00104 -0.00520 0.00000 -0.00520 1.94007 A5 1.95280 -0.00495 -0.03914 0.00000 -0.03914 1.91366 A6 1.89427 0.00762 0.04584 0.00000 0.04584 1.94011 A7 2.04914 -0.00501 -0.00781 0.00000 -0.00781 2.04133 A8 2.08026 0.01009 0.00906 0.00000 0.00907 2.08933 A9 2.15369 -0.00504 -0.00116 0.00000 -0.00116 2.15253 A10 2.04260 0.01446 0.05394 0.00000 0.05395 2.09656 A11 2.17628 -0.00946 -0.02624 0.00000 -0.02625 2.15003 A12 2.06429 -0.00501 -0.02776 0.00000 -0.02776 2.03653 A13 1.94541 0.00187 -0.01047 0.00000 -0.01046 1.93495 A14 1.92833 -0.00705 -0.03805 0.00000 -0.03806 1.89027 A15 1.96966 -0.00052 -0.00407 0.00000 -0.00406 1.96560 A16 1.84404 -0.00151 0.00557 0.00000 0.00559 1.84962 A17 1.88473 0.00083 0.02604 0.00000 0.02603 1.91075 A18 1.88626 0.00662 0.02251 0.00000 0.02252 1.90878 A19 2.01271 -0.01385 -0.00431 0.00000 -0.00431 2.00840 A20 1.88691 0.00446 0.00894 0.00000 0.00893 1.89584 A21 1.90187 0.00186 -0.00402 0.00000 -0.00402 1.89785 A22 1.88688 0.00150 0.00914 0.00000 0.00914 1.89601 A23 1.90140 0.01103 0.01073 0.00000 0.01073 1.91213 A24 1.86893 -0.00469 -0.02219 0.00000 -0.02219 1.84674 A25 2.06905 -0.01687 -0.07237 0.00000 -0.07238 1.99667 A26 1.88082 0.00504 0.02477 0.00000 0.02477 1.90558 A27 1.88627 0.00347 0.00594 0.00000 0.00596 1.89223 A28 1.88459 0.00846 0.02928 0.00000 0.02928 1.91387 A29 1.89642 0.00545 0.00143 0.00000 0.00144 1.89786 A30 1.83277 -0.00448 0.01921 0.00000 0.01921 1.85198 D1 -1.79674 0.00230 0.03566 0.00000 0.03566 -1.76108 D2 1.35881 -0.00074 0.02219 0.00000 0.02219 1.38100 D3 0.25457 -0.00242 0.01781 0.00000 0.01782 0.27238 D4 -2.87306 -0.00546 0.00435 0.00000 0.00434 -2.86872 D5 2.41278 -0.00407 -0.00348 0.00000 -0.00348 2.40930 D6 -0.71485 -0.00711 -0.01695 0.00000 -0.01696 -0.73181 D7 -1.34371 -0.00238 0.00506 0.00000 0.00506 -1.33865 D8 0.80141 0.00101 0.01179 0.00000 0.01179 0.81320 D9 2.77352 -0.00003 0.05000 0.00000 0.05000 2.82352 D10 2.89821 -0.00331 0.02031 0.00000 0.02031 2.91852 D11 -1.23986 0.00008 0.02704 0.00000 0.02704 -1.21282 D12 0.73225 -0.00096 0.06525 0.00000 0.06525 0.79751 D13 0.74452 -0.00404 0.02190 0.00000 0.02189 0.76641 D14 2.88963 -0.00065 0.02863 0.00000 0.02862 2.91826 D15 -1.42144 -0.00169 0.06684 0.00000 0.06683 -1.35461 D16 -0.00540 -0.00111 -0.01078 0.00000 -0.01077 -0.01617 D17 3.13894 0.00300 -0.00105 0.00000 -0.00104 3.13790 D18 -3.13215 -0.00436 -0.02510 0.00000 -0.02510 3.12594 D19 0.01219 -0.00025 -0.01538 0.00000 -0.01537 -0.00317 D20 2.85030 0.00727 -0.00471 0.00000 -0.00470 2.84560 D21 -1.38812 0.00209 -0.02717 0.00000 -0.02716 -1.41528 D22 0.72586 0.00519 -0.02795 0.00000 -0.02793 0.69793 D23 -0.29386 0.00343 -0.01382 0.00000 -0.01382 -0.30768 D24 1.75091 -0.00175 -0.03628 0.00000 -0.03628 1.71463 D25 -2.41830 0.00135 -0.03706 0.00000 -0.03705 -2.45535 D26 -0.67993 0.00870 0.09319 0.00000 0.09319 -0.58674 D27 1.43369 0.00474 0.10887 0.00000 0.10887 1.54256 D28 -2.82396 0.00260 0.08530 0.00000 0.08530 -2.73867 D29 -2.83827 0.00607 0.09040 0.00000 0.09040 -2.74786 D30 -0.72465 0.00211 0.10608 0.00000 0.10608 -0.61857 D31 1.30088 -0.00003 0.08251 0.00000 0.08251 1.38339 D32 1.45779 0.00411 0.05807 0.00000 0.05808 1.51587 D33 -2.71177 0.00015 0.07376 0.00000 0.07376 -2.63801 D34 -0.68624 -0.00199 0.05018 0.00000 0.05019 -0.63606 D35 -0.07339 0.00159 -0.04967 0.00000 -0.04967 -0.12306 D36 -2.21662 -0.00005 -0.05381 0.00000 -0.05381 -2.27044 D37 2.08757 -0.00184 -0.09270 0.00000 -0.09270 1.99486 D38 -2.18702 0.00395 -0.06524 0.00000 -0.06524 -2.25226 D39 1.95293 0.00230 -0.06938 0.00000 -0.06938 1.88354 D40 -0.02607 0.00051 -0.10827 0.00000 -0.10827 -0.13434 D41 2.07089 0.00282 -0.04964 0.00000 -0.04963 2.02126 D42 -0.07234 0.00117 -0.05378 0.00000 -0.05378 -0.12612 D43 -2.05133 -0.00062 -0.09267 0.00000 -0.09267 -2.14401 Item Value Threshold Converged? Maximum Force 0.074267 0.000450 NO RMS Force 0.013415 0.000300 NO Maximum Displacement 0.217666 0.001800 NO RMS Displacement 0.064071 0.001200 NO Predicted change in Energy=-5.897046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412333 0.088620 0.329777 2 1 0 -1.399745 0.078245 1.440139 3 1 0 -2.478217 0.124839 0.036588 4 6 0 -0.675808 1.302377 -0.155073 5 1 0 -1.276327 2.147368 -0.473107 6 6 0 0.661770 1.300858 -0.178527 7 6 0 1.421739 0.098302 0.297583 8 1 0 2.468647 0.127350 -0.058710 9 1 0 1.250618 2.145188 -0.520778 10 1 0 1.475055 0.135824 1.406940 11 6 0 0.767530 -1.226638 -0.137837 12 6 0 -0.771060 -1.202481 -0.209153 13 1 0 1.163514 -1.506118 -1.133435 14 1 0 1.093677 -2.027448 0.551843 15 1 0 -1.182370 -2.068955 0.340127 16 1 0 -1.080470 -1.332684 -1.264774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110482 0.000000 3 H 1.106065 1.770658 0.000000 4 C 1.500252 2.137121 2.161483 0.000000 5 H 2.213947 2.820818 2.407270 1.084333 0.000000 6 C 2.455565 2.892180 3.359883 1.337784 2.135316 7 C 2.834272 3.044110 3.908770 2.460568 3.474506 8 H 3.900568 4.148905 4.947783 3.358210 4.275164 9 H 3.470479 3.891256 4.277462 2.134289 2.527396 10 H 3.082129 2.875568 4.184059 2.902920 3.892427 11 C 2.588508 2.981578 3.520198 2.911948 3.958999 12 C 1.539032 2.180749 2.176362 2.507252 3.398007 13 H 3.364397 3.962800 4.158266 3.496848 4.442613 14 H 3.287422 3.382331 4.201935 3.836476 4.908822 15 H 2.169821 2.422343 2.565948 3.444955 4.295062 16 H 2.161673 3.067443 2.402418 2.887687 3.574333 6 7 8 9 10 6 C 0.000000 7 C 1.500125 0.000000 8 H 2.157843 1.106257 0.000000 9 H 1.084791 2.211049 2.401827 0.000000 10 H 2.128953 1.111271 1.770714 2.793566 0.000000 11 C 2.530035 1.540469 2.175624 3.427715 2.177895 12 C 2.884553 2.599459 3.505252 3.923160 3.073736 13 H 3.007111 2.165331 2.350877 3.703373 3.040812 14 H 3.434765 2.165892 2.628017 4.311153 2.357199 15 H 3.876274 3.388244 4.279341 4.941619 3.614008 16 H 3.339294 3.278678 4.022751 4.252423 3.978100 11 12 13 14 15 11 C 0.000000 12 C 1.540432 0.000000 13 H 1.107307 2.165426 0.000000 14 H 1.106041 2.176449 1.765453 0.000000 15 H 2.177168 1.105288 2.826896 2.286250 0.000000 16 H 2.167104 1.107711 2.254505 2.917141 1.768668 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412961 -0.069465 0.330260 2 1 0 -1.398830 -0.078159 1.440617 3 1 0 -2.476337 -0.152655 0.037529 4 6 0 -0.816906 1.218913 -0.155081 5 1 0 -1.508234 1.991433 -0.472973 6 6 0 0.512452 1.366891 -0.179116 7 6 0 1.402259 0.256895 0.296832 8 1 0 2.439214 0.402700 -0.059920 9 1 0 1.003103 2.271678 -0.521742 10 1 0 1.451510 0.300350 1.406160 11 6 0 0.900048 -1.132942 -0.138116 12 6 0 -0.631633 -1.280908 -0.208767 13 1 0 1.324371 -1.366603 -1.133848 14 1 0 1.313940 -1.892154 0.551534 15 1 0 -0.943297 -2.187820 0.340814 16 1 0 -0.924992 -1.445075 -1.264235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160092 4.5928366 2.5771160 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 146.4517304713 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000107 0.000045 0.001848 Ang= -0.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988787 0.009111 -0.005049 -0.148970 Ang= 17.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179287507439E-02 A.U. after 6 cycles NFock= 5 Conv=0.74D-08 -V/T= 0.9999 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 -0.000287076 -0.000027573 0.000012815 2 1 0.000117282 0.000018664 -0.000023848 3 1 -0.000017082 0.000059769 0.000038172 4 6 0.000357067 0.000017458 0.000156463 5 1 0.000040271 -0.000066250 -0.000078769 6 6 -0.000331754 0.000109412 -0.000026289 7 6 -0.000160092 0.000232582 -0.000092456 8 1 0.000076523 -0.000053710 0.000024818 9 1 -0.000037691 -0.000013755 0.000009217 10 1 0.000055435 -0.000031395 0.000028953 11 6 0.000105610 -0.000321641 0.000226105 12 6 0.000300717 0.000350844 -0.000116192 13 1 -0.000053770 0.000012806 -0.000129967 14 1 0.000005531 -0.000038797 0.000074385 15 1 -0.000071070 -0.000128755 -0.000053867 16 1 -0.000099901 -0.000119661 -0.000049540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357067 RMS 0.000141850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337865 RMS 0.000060199 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 9 ITU= 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00872 0.00000 0.01074 0.01316 0.01579 Eigenvalues --- 0.02324 0.02927 0.03195 0.03592 0.04676 Eigenvalues --- 0.04983 0.05656 0.05788 0.07713 0.08419 Eigenvalues --- 0.08619 0.09160 0.09477 0.10065 0.11810 Eigenvalues --- 0.12512 0.15928 0.15990 0.18932 0.20637 Eigenvalues --- 0.21575 0.26294 0.26658 0.28514 0.29701 Eigenvalues --- 0.30896 0.31694 0.32464 0.32586 0.32752 Eigenvalues --- 0.32816 0.32990 0.33069 0.35418 0.35556 Eigenvalues --- 0.42014 0.54962 RFO step: Lambda=-8.72796207D-03 EMin=-8.71879785D-03 I= 1 Eig= -8.72D-03 Dot1= -1.19D-04 I= 1 Stepn= -4.19D-01 RXN= 4.19D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.19D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.19D-01 in eigenvector direction(s). Step.Grad= -1.11D-05. Quartic linear search produced a step of -0.00516. Iteration 1 RMS(Cart)= 0.03195228 RMS(Int)= 0.00128502 Iteration 2 RMS(Cart)= 0.00117018 RMS(Int)= 0.00059883 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00059883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09851 -0.00002 0.00000 -0.00060 -0.00060 2.09791 R2 2.09016 0.00001 0.00001 -0.00859 -0.00858 2.08158 R3 2.83507 0.00000 0.00000 0.01528 0.01547 2.85053 R4 2.90835 0.00011 0.00001 0.00721 0.00749 2.91584 R5 2.04909 -0.00005 0.00000 -0.00337 -0.00337 2.04573 R6 2.52805 -0.00034 0.00000 -0.01100 -0.01117 2.51688 R7 2.83483 0.00006 0.00000 0.01908 0.01872 2.85354 R8 2.04996 -0.00003 0.00000 -0.01043 -0.01043 2.03953 R9 2.09052 0.00006 -0.00001 0.00818 0.00818 2.09870 R10 2.10000 0.00003 0.00000 0.00584 0.00584 2.10584 R11 2.91106 0.00014 0.00001 0.03412 0.03397 2.94504 R12 2.91100 0.00001 0.00001 -0.00485 -0.00465 2.90634 R13 2.09251 0.00009 -0.00001 0.00894 0.00893 2.10144 R14 2.09011 0.00008 0.00000 -0.01534 -0.01534 2.07478 R15 2.08869 0.00010 -0.00001 0.01154 0.01153 2.10022 R16 2.09327 0.00009 0.00000 -0.00745 -0.00746 2.08581 A1 1.85071 0.00002 0.00000 0.02475 0.02531 1.87603 A2 1.90195 -0.00003 0.00000 -0.03432 -0.03578 1.86618 A3 1.91514 0.00000 0.00000 -0.02820 -0.03002 1.88512 A4 1.94007 -0.00001 0.00000 0.01061 0.01018 1.95025 A5 1.91366 0.00006 0.00000 0.05216 0.05222 1.96588 A6 1.94011 -0.00003 0.00000 -0.02405 -0.02406 1.91605 A7 2.04133 -0.00002 0.00000 -0.00297 -0.00484 2.03648 A8 2.08933 0.00008 0.00000 0.01007 0.00929 2.09862 A9 2.15253 -0.00006 0.00000 -0.00715 -0.00905 2.14348 A10 2.09656 0.00000 0.00000 -0.00472 -0.00448 2.09208 A11 2.15003 -0.00002 0.00000 -0.00698 -0.00710 2.14294 A12 2.03653 0.00002 0.00000 0.01169 0.01157 2.04810 A13 1.93495 0.00004 0.00000 0.02528 0.02518 1.96013 A14 1.89027 0.00000 0.00000 0.01874 0.01901 1.90928 A15 1.96560 0.00005 0.00000 0.00397 0.00368 1.96928 A16 1.84962 -0.00002 0.00000 -0.03357 -0.03390 1.81572 A17 1.91075 -0.00006 0.00000 -0.00565 -0.00572 1.90504 A18 1.90878 -0.00001 0.00000 -0.01131 -0.01148 1.89730 A19 2.00840 -0.00012 0.00000 -0.02567 -0.02605 1.98235 A20 1.89584 0.00005 0.00000 -0.01437 -0.01569 1.88015 A21 1.89785 0.00005 0.00000 0.01464 0.01480 1.91265 A22 1.89601 -0.00004 0.00000 -0.02897 -0.02982 1.86619 A23 1.91213 0.00006 0.00000 0.02372 0.02380 1.93594 A24 1.84674 0.00001 0.00000 0.03553 0.03587 1.88261 A25 1.99667 0.00004 0.00000 0.02472 0.02399 2.02066 A26 1.90558 0.00000 0.00000 -0.00677 -0.00660 1.89898 A27 1.89223 0.00002 0.00000 0.02851 0.02651 1.91874 A28 1.91387 -0.00002 0.00000 -0.00944 -0.00947 1.90440 A29 1.89786 0.00003 0.00000 0.03716 0.03565 1.93352 A30 1.85198 -0.00006 0.00000 -0.08204 -0.08145 1.77053 D1 -1.76108 -0.00006 0.00000 -0.15835 -0.15767 -1.91875 D2 1.38100 -0.00003 0.00000 -0.05899 -0.05811 1.32290 D3 0.27238 -0.00006 0.00000 -0.14280 -0.14289 0.12949 D4 -2.86872 -0.00004 0.00000 -0.04345 -0.04332 -2.91205 D5 2.40930 -0.00001 0.00000 -0.08535 -0.08564 2.32365 D6 -0.73181 0.00002 0.00000 0.01401 0.01393 -0.71788 D7 -1.33865 0.00007 0.00000 0.11720 0.11733 -1.22132 D8 0.81320 0.00007 0.00000 0.11727 0.11691 0.93011 D9 2.82352 0.00000 0.00000 0.03189 0.03118 2.85470 D10 2.91852 0.00002 0.00000 0.07354 0.07425 2.99277 D11 -1.21282 0.00001 0.00000 0.07360 0.07383 -1.13899 D12 0.79751 -0.00005 0.00000 -0.01177 -0.01190 0.78560 D13 0.76641 0.00001 0.00000 0.04005 0.04115 0.80755 D14 2.91826 0.00000 0.00000 0.04012 0.04073 2.95898 D15 -1.35461 -0.00007 0.00000 -0.04526 -0.04500 -1.39961 D16 -0.01617 -0.00001 0.00000 -0.03494 -0.03465 -0.05082 D17 3.13790 0.00000 0.00000 -0.03387 -0.03383 3.10407 D18 3.12594 0.00002 0.00000 0.07105 0.07123 -3.08602 D19 -0.00317 0.00003 0.00000 0.07212 0.07205 0.06887 D20 2.84560 0.00001 0.00000 0.03942 0.03923 2.88483 D21 -1.41528 0.00001 0.00000 0.02389 0.02369 -1.39159 D22 0.69793 0.00002 0.00000 0.02507 0.02478 0.72271 D23 -0.30768 0.00000 0.00000 0.03829 0.03833 -0.26936 D24 1.71463 0.00000 0.00000 0.02277 0.02278 1.73741 D25 -2.45535 0.00002 0.00000 0.02395 0.02388 -2.43147 D26 -0.58674 0.00006 0.00001 0.02808 0.02759 -0.55914 D27 1.54256 -0.00004 0.00001 -0.03829 -0.03824 1.50432 D28 -2.73867 0.00003 0.00001 0.00376 0.00362 -2.73505 D29 -2.74786 0.00002 0.00001 -0.00322 -0.00347 -2.75133 D30 -0.61857 -0.00008 0.00001 -0.06959 -0.06930 -0.68787 D31 1.38339 -0.00001 0.00001 -0.02754 -0.02744 1.35595 D32 1.51587 0.00008 0.00000 0.04657 0.04608 1.56195 D33 -2.63801 -0.00002 0.00000 -0.01980 -0.01976 -2.65777 D34 -0.63606 0.00005 0.00000 0.02225 0.02211 -0.61395 D35 -0.12306 -0.00006 0.00000 -0.06035 -0.06041 -0.18347 D36 -2.27044 -0.00007 0.00000 -0.06198 -0.06162 -2.33206 D37 1.99486 0.00000 -0.00001 0.02044 0.02135 2.01621 D38 -2.25226 -0.00001 0.00000 -0.00185 -0.00271 -2.25497 D39 1.88354 -0.00001 0.00000 -0.00348 -0.00391 1.87963 D40 -0.13434 0.00006 -0.00001 0.07895 0.07906 -0.05528 D41 2.02126 -0.00004 0.00000 -0.04098 -0.04142 1.97983 D42 -0.12612 -0.00004 0.00000 -0.04260 -0.04263 -0.16875 D43 -2.14401 0.00003 -0.00001 0.03982 0.04034 -2.10366 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.139018 0.001800 NO RMS Displacement 0.031983 0.001200 NO Predicted change in Energy=-8.833839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424023 0.089385 0.336799 2 1 0 -1.326179 0.063047 1.442332 3 1 0 -2.498344 0.148858 0.100889 4 6 0 -0.678594 1.310610 -0.141032 5 1 0 -1.277493 2.125364 -0.527574 6 6 0 0.652597 1.309917 -0.183724 7 6 0 1.420157 0.106718 0.309590 8 1 0 2.482015 0.121810 -0.015419 9 1 0 1.225946 2.147788 -0.549885 10 1 0 1.477659 0.135138 1.422104 11 6 0 0.772186 -1.242969 -0.123119 12 6 0 -0.760796 -1.182732 -0.231251 13 1 0 1.158449 -1.494911 -1.135021 14 1 0 1.085694 -2.039053 0.564923 15 1 0 -1.196544 -2.070710 0.275508 16 1 0 -1.086510 -1.343611 -1.273520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110167 0.000000 3 H 1.101524 1.783481 0.000000 4 C 1.508436 2.117268 2.172484 0.000000 5 H 2.216714 2.852376 2.406661 1.082552 0.000000 6 C 2.464344 2.848560 3.370088 1.331875 2.123308 7 C 2.844363 2.971090 3.924281 2.461132 3.471756 8 H 3.922020 4.078092 4.981790 3.379123 4.290738 9 H 3.470673 3.850768 4.276630 2.120212 2.503639 10 H 3.098344 2.804838 4.189796 2.911109 3.918304 11 C 2.609603 2.925654 3.561422 2.936980 3.963639 12 C 1.542994 2.161598 2.214164 2.496328 3.361291 13 H 3.368295 3.904275 4.195424 3.497669 4.405587 14 H 3.298631 3.317500 4.224643 3.851146 4.911270 15 H 2.172904 2.435406 2.579080 3.446027 4.273000 16 H 2.181862 3.067896 2.471789 2.914415 3.553406 6 7 8 9 10 6 C 0.000000 7 C 1.510031 0.000000 8 H 2.187851 1.110586 0.000000 9 H 1.079273 2.223146 2.442938 0.000000 10 H 2.153953 1.114362 1.753677 2.828932 0.000000 11 C 2.556404 1.558447 2.190373 3.447500 2.187369 12 C 2.865874 2.590704 3.502033 3.891148 3.079130 13 H 3.004648 2.172696 2.370468 3.690013 3.049236 14 H 3.458850 2.186640 2.637391 4.334985 2.369705 15 H 3.880574 3.404332 4.292269 4.934111 3.651275 16 H 3.354602 3.300465 4.057664 4.249819 4.003505 11 12 13 14 15 11 C 0.000000 12 C 1.537971 0.000000 13 H 1.112034 2.144238 0.000000 14 H 1.097924 2.185568 1.786391 0.000000 15 H 2.172546 1.111389 2.804841 2.300734 0.000000 16 H 2.188219 1.103765 2.254310 2.929502 1.714722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371706 -0.378273 0.344090 2 1 0 -1.263916 -0.367606 1.448960 3 1 0 -2.408699 -0.671081 0.115477 4 6 0 -1.065322 1.016967 -0.140487 5 1 0 -1.898327 1.592235 -0.524007 6 6 0 0.193924 1.447671 -0.192311 7 6 0 1.313047 0.559980 0.297343 8 1 0 2.310683 0.917324 -0.034965 9 1 0 0.462471 2.424868 -0.563525 10 1 0 1.364966 0.609395 1.409397 11 6 0 1.134987 -0.928377 -0.129094 12 6 0 -0.335365 -1.368692 -0.226786 13 1 0 1.575929 -1.045044 -1.143282 14 1 0 1.693791 -1.577440 0.557851 15 1 0 -0.456650 -2.348195 0.284146 16 1 0 -0.597642 -1.630109 -1.266578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180771 4.5427032 2.5704017 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 146.2802949203 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994015 0.000238 -0.002240 -0.109225 Ang= 12.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.337831809247E-03 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0000 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 0.013638191 0.003680182 0.001335264 2 1 -0.003508303 -0.000667290 0.001877436 3 1 0.001127481 -0.002284099 -0.001244112 4 6 -0.010517043 -0.005355902 -0.007264706 5 1 -0.001323424 0.002157316 0.002521434 6 6 0.009943186 -0.009174216 0.005153688 7 6 -0.000768869 -0.004578145 0.000390577 8 1 -0.003826957 0.001479906 -0.001701528 9 1 0.002880357 0.001182651 -0.000335329 10 1 -0.002247986 0.001287552 -0.002156517 11 6 -0.000687241 0.016974041 -0.006635155 12 6 -0.010345431 -0.008766022 0.004553688 13 1 0.001852778 -0.001389643 0.003111830 14 1 0.000444662 -0.000742952 0.000888618 15 1 0.000858115 0.001462789 0.002706403 16 1 0.002480483 0.004733831 -0.003201590 ------------------------------------------------------------------- Cartesian Forces: Max 0.016974041 RMS 0.005215150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009981172 RMS 0.002311483 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 10 9 ITU= 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97376. Iteration 1 RMS(Cart)= 0.03112964 RMS(Int)= 0.00106488 Iteration 2 RMS(Cart)= 0.00111021 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09791 0.00158 0.00058 0.00000 0.00058 2.09849 R2 2.08158 -0.00096 0.00836 0.00000 0.00836 2.08993 R3 2.85053 -0.00400 -0.01506 0.00000 -0.01507 2.83547 R4 2.91584 -0.00530 -0.00729 0.00000 -0.00730 2.90854 R5 2.04573 0.00146 0.00328 0.00000 0.00328 2.04900 R6 2.51688 0.00731 0.01087 0.00000 0.01088 2.52776 R7 2.85354 -0.00998 -0.01823 0.00000 -0.01822 2.83533 R8 2.03953 0.00256 0.01015 0.00000 0.01015 2.04968 R9 2.09870 -0.00314 -0.00796 0.00000 -0.00796 2.09074 R10 2.10584 -0.00224 -0.00569 0.00000 -0.00569 2.10015 R11 2.94504 -0.00920 -0.03308 0.00000 -0.03308 2.91196 R12 2.90634 -0.00023 0.00453 0.00000 0.00452 2.91087 R13 2.10144 -0.00187 -0.00870 0.00000 -0.00870 2.09274 R14 2.07478 0.00122 0.01494 0.00000 0.01494 2.08971 R15 2.10022 -0.00027 -0.01123 0.00000 -0.01123 2.08900 R16 2.08581 0.00160 0.00726 0.00000 0.00726 2.09307 A1 1.87603 -0.00048 -0.02465 0.00000 -0.02466 1.85136 A2 1.86618 0.00143 0.03484 0.00000 0.03488 1.90105 A3 1.88512 0.00097 0.02923 0.00000 0.02928 1.91440 A4 1.95025 0.00024 -0.00991 0.00000 -0.00990 1.94035 A5 1.96588 -0.00295 -0.05085 0.00000 -0.05085 1.91503 A6 1.91605 0.00101 0.02342 0.00000 0.02343 1.93948 A7 2.03648 0.00079 0.00472 0.00000 0.00476 2.04125 A8 2.09862 -0.00247 -0.00904 0.00000 -0.00903 2.08959 A9 2.14348 0.00184 0.00881 0.00000 0.00886 2.15234 A10 2.09208 -0.00009 0.00436 0.00000 0.00436 2.09643 A11 2.14294 0.00187 0.00691 0.00000 0.00691 2.14985 A12 2.04810 -0.00178 -0.01127 0.00000 -0.01126 2.03684 A13 1.96013 -0.00175 -0.02452 0.00000 -0.02452 1.93561 A14 1.90928 -0.00066 -0.01851 0.00000 -0.01851 1.89077 A15 1.96928 -0.00012 -0.00358 0.00000 -0.00357 1.96570 A16 1.81572 0.00133 0.03302 0.00000 0.03302 1.84874 A17 1.90504 0.00081 0.00557 0.00000 0.00557 1.91061 A18 1.89730 0.00055 0.01117 0.00000 0.01118 1.90848 A19 1.98235 0.00341 0.02537 0.00000 0.02538 2.00773 A20 1.88015 -0.00128 0.01528 0.00000 0.01531 1.89546 A21 1.91265 -0.00131 -0.01441 0.00000 -0.01441 1.89823 A22 1.86619 0.00143 0.02904 0.00000 0.02906 1.89525 A23 1.93594 -0.00198 -0.02318 0.00000 -0.02318 1.91276 A24 1.88261 -0.00035 -0.03493 0.00000 -0.03494 1.84767 A25 2.02066 -0.00326 -0.02336 0.00000 -0.02334 1.99732 A26 1.89898 0.00044 0.00643 0.00000 0.00643 1.90541 A27 1.91874 0.00045 -0.02581 0.00000 -0.02576 1.89298 A28 1.90440 0.00142 0.00922 0.00000 0.00922 1.91362 A29 1.93352 -0.00026 -0.03472 0.00000 -0.03468 1.89884 A30 1.77053 0.00193 0.07931 0.00000 0.07930 1.84983 D1 -1.91875 0.00200 0.15354 0.00000 0.15352 -1.76523 D2 1.32290 0.00018 0.05658 0.00000 0.05656 1.37945 D3 0.12949 0.00242 0.13914 0.00000 0.13915 0.26864 D4 -2.91205 0.00060 0.04219 0.00000 0.04218 -2.86986 D5 2.32365 -0.00048 0.08339 0.00000 0.08340 2.40706 D6 -0.71788 -0.00230 -0.01356 0.00000 -0.01356 -0.73144 D7 -1.22132 -0.00229 -0.11425 0.00000 -0.11425 -1.33557 D8 0.93011 -0.00241 -0.11384 0.00000 -0.11384 0.81628 D9 2.85470 0.00031 -0.03036 0.00000 -0.03034 2.82436 D10 2.99277 -0.00057 -0.07230 0.00000 -0.07232 2.92045 D11 -1.13899 -0.00069 -0.07189 0.00000 -0.07190 -1.21088 D12 0.78560 0.00203 0.01159 0.00000 0.01160 0.79720 D13 0.80755 0.00051 -0.04007 0.00000 -0.04009 0.76746 D14 2.95898 0.00039 -0.03966 0.00000 -0.03967 2.91931 D15 -1.39961 0.00310 0.04382 0.00000 0.04382 -1.35580 D16 -0.05082 0.00106 0.03374 0.00000 0.03373 -0.01709 D17 3.10407 0.00093 0.03294 0.00000 0.03294 3.13701 D18 -3.08602 -0.00079 -0.06936 0.00000 -0.06936 3.12780 D19 0.06887 -0.00093 -0.07016 0.00000 -0.07016 -0.00128 D20 2.88483 -0.00048 -0.03820 0.00000 -0.03819 2.84663 D21 -1.39159 -0.00027 -0.02306 0.00000 -0.02306 -1.41465 D22 0.72271 -0.00011 -0.02413 0.00000 -0.02412 0.69859 D23 -0.26936 -0.00033 -0.03732 0.00000 -0.03732 -0.30668 D24 1.73741 -0.00011 -0.02218 0.00000 -0.02219 1.71522 D25 -2.43147 0.00005 -0.02325 0.00000 -0.02325 -2.45472 D26 -0.55914 -0.00202 -0.02687 0.00000 -0.02685 -0.58600 D27 1.50432 0.00094 0.03724 0.00000 0.03724 1.54156 D28 -2.73505 -0.00090 -0.00353 0.00000 -0.00352 -2.73857 D29 -2.75133 -0.00027 0.00338 0.00000 0.00338 -2.74795 D30 -0.68787 0.00268 0.06749 0.00000 0.06748 -0.62039 D31 1.35595 0.00084 0.02672 0.00000 0.02671 1.38267 D32 1.56195 -0.00254 -0.04487 0.00000 -0.04486 1.51710 D33 -2.65777 0.00041 0.01924 0.00000 0.01924 -2.63853 D34 -0.61395 -0.00143 -0.02153 0.00000 -0.02152 -0.63547 D35 -0.18347 0.00108 0.05883 0.00000 0.05883 -0.12464 D36 -2.33206 0.00172 0.06000 0.00000 0.05999 -2.27206 D37 2.01621 -0.00120 -0.02079 0.00000 -0.02082 1.99540 D38 -2.25497 -0.00028 0.00263 0.00000 0.00266 -2.25231 D39 1.87963 0.00036 0.00381 0.00000 0.00382 1.88345 D40 -0.05528 -0.00256 -0.07699 0.00000 -0.07699 -0.13227 D41 1.97983 0.00037 0.04034 0.00000 0.04035 2.02018 D42 -0.16875 0.00101 0.04151 0.00000 0.04151 -0.12724 D43 -2.10366 -0.00191 -0.03928 0.00000 -0.03930 -2.14296 Item Value Threshold Converged? Maximum Force 0.009981 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.135396 0.001800 NO RMS Displacement 0.031145 0.001200 NO Predicted change in Energy=-3.730620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412641 0.088640 0.329951 2 1 0 -1.397828 0.077827 1.440273 3 1 0 -2.478790 0.125499 0.038256 4 6 0 -0.675875 1.302593 -0.154701 5 1 0 -1.276378 2.146851 -0.474545 6 6 0 0.661540 1.301108 -0.178664 7 6 0 1.421708 0.098526 0.297899 8 1 0 2.469025 0.127202 -0.057575 9 1 0 1.249983 2.145279 -0.521545 10 1 0 1.475123 0.135814 1.407341 11 6 0 0.767668 -1.227068 -0.137457 12 6 0 -0.770796 -1.201974 -0.209752 13 1 0 1.163403 -1.505854 -1.133486 14 1 0 1.093479 -2.027748 0.552192 15 1 0 -1.182756 -2.069029 0.338445 16 1 0 -1.080643 -1.333016 -1.265031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110473 0.000000 3 H 1.105946 1.770989 0.000000 4 C 1.500464 2.136635 2.161777 0.000000 5 H 2.214049 2.821726 2.407202 1.084286 0.000000 6 C 2.455809 2.891085 3.360176 1.337631 2.135031 7 C 2.834548 3.042241 3.909223 2.460585 3.474474 8 H 3.901153 4.147112 4.948742 3.358775 4.275616 9 H 3.470501 3.890243 4.277456 2.133923 2.526799 10 H 3.082560 2.873725 4.184247 2.903126 3.893138 11 C 2.589074 2.980160 3.521334 2.912610 3.959177 12 C 1.539132 2.180284 2.177369 2.506969 3.397110 13 H 3.364531 3.961337 4.159310 3.496904 4.441733 14 H 3.287724 3.380642 4.202583 3.836858 4.908939 15 H 2.169897 2.422657 2.566275 3.444989 4.294573 16 H 2.162244 3.067533 2.404296 2.888443 3.573885 6 7 8 9 10 6 C 0.000000 7 C 1.500390 0.000000 8 H 2.158638 1.106371 0.000000 9 H 1.084646 2.211374 2.402908 0.000000 10 H 2.129609 1.111352 1.770281 2.794501 0.000000 11 C 2.530738 1.540942 2.176015 3.428247 2.178151 12 C 2.884089 2.599246 3.505182 3.922354 3.073892 13 H 3.007090 2.165554 2.351405 3.703072 3.041060 14 H 3.435404 2.166435 2.628259 4.311792 2.357527 15 H 3.876423 3.388683 4.279692 4.941477 3.614995 16 H 3.339762 3.279303 4.023721 4.252426 3.978816 11 12 13 14 15 11 C 0.000000 12 C 1.540365 0.000000 13 H 1.107431 2.164891 0.000000 14 H 1.105828 2.176690 1.766005 0.000000 15 H 2.177047 1.105449 2.826343 2.286622 0.000000 16 H 2.167695 1.107607 2.254533 2.917492 1.767280 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412756 -0.077688 0.330614 2 1 0 -1.396132 -0.086412 1.440929 3 1 0 -2.476020 -0.166417 0.039556 4 6 0 -0.824000 1.214300 -0.154697 5 1 0 -1.519720 1.982080 -0.474327 6 6 0 0.504313 1.369951 -0.179467 7 6 0 1.400782 0.265127 0.296850 8 1 0 2.437270 0.416564 -0.059262 9 1 0 0.989301 2.277326 -0.522852 10 1 0 1.450088 0.308706 1.406252 11 6 0 0.906763 -1.128236 -0.137878 12 6 0 -0.624035 -1.284086 -0.209248 13 1 0 1.331935 -1.358843 -1.134097 14 1 0 1.324788 -1.884921 0.551715 15 1 0 -0.930956 -2.193402 0.339351 16 1 0 -0.916952 -1.450885 -1.264317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160123 4.5914865 2.5769102 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 146.4467099161 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 -0.000058 -0.002892 Ang= 0.33 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994326 -0.000237 0.002182 0.106349 Ang= -12.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179443138302E-02 A.U. after 7 cycles NFock= 6 Conv=0.46D-08 -V/T= 0.9999 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 0.000077082 0.000069782 0.000049782 2 1 0.000024323 0.000001498 0.000016158 3 1 0.000018003 -0.000003737 0.000005822 4 6 0.000077876 -0.000121871 -0.000042768 5 1 0.000008782 -0.000014257 -0.000006580 6 6 -0.000069102 -0.000145506 0.000110182 7 6 -0.000184817 0.000102054 -0.000087528 8 1 -0.000030133 -0.000012909 -0.000017337 9 1 0.000038271 0.000015903 0.000002631 10 1 -0.000005319 0.000002720 -0.000030625 11 6 0.000085556 0.000140812 0.000049547 12 6 0.000021390 0.000108567 0.000007384 13 1 -0.000005720 -0.000018878 -0.000041935 14 1 0.000016788 -0.000055552 0.000094784 15 1 -0.000044024 -0.000082207 0.000014830 16 1 -0.000028957 0.000013581 -0.000124347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184817 RMS 0.000066737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214185 RMS 0.000042285 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 10 9 11 ITU= 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00127 0.00003 0.01159 0.01271 0.01419 Eigenvalues --- 0.01961 0.02930 0.03227 0.03593 0.03934 Eigenvalues --- 0.04966 0.05404 0.05692 0.06237 0.07817 Eigenvalues --- 0.08587 0.09116 0.09267 0.09914 0.11803 Eigenvalues --- 0.12254 0.12585 0.15985 0.16035 0.18931 Eigenvalues --- 0.20779 0.21767 0.26033 0.27035 0.29149 Eigenvalues --- 0.30969 0.31650 0.32130 0.32469 0.32762 Eigenvalues --- 0.32797 0.32950 0.33068 0.35419 0.35743 Eigenvalues --- 0.35986 0.56450 RFO step: Lambda=-1.27983825D-03 EMin=-1.26929121D-03 I= 1 Eig= -1.27D-03 Dot1= -4.87D-05 I= 1 Stepn= -4.19D-01 RXN= 4.19D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.87D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 4.19D-01 in eigenvector direction(s). Step.Grad= -8.04D-06. Quartic linear search produced a step of 0.00010. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06162032 RMS(Int)= 0.00128357 Iteration 2 RMS(Cart)= 0.00132624 RMS(Int)= 0.00048288 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00048288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09849 0.00002 0.00000 -0.01158 -0.01158 2.08691 R2 2.08993 -0.00002 0.00000 0.01386 0.01386 2.10380 R3 2.83547 -0.00011 0.00000 -0.07363 -0.07352 2.76194 R4 2.90854 -0.00004 0.00000 -0.05495 -0.05517 2.85337 R5 2.04900 -0.00001 0.00000 -0.00553 -0.00553 2.04347 R6 2.52776 -0.00015 0.00000 -0.06855 -0.06869 2.45906 R7 2.83533 -0.00021 0.00000 -0.03093 -0.03121 2.80411 R8 2.04968 0.00003 0.00000 -0.00246 -0.00246 2.04723 R9 2.09074 -0.00002 0.00000 -0.03206 -0.03206 2.05867 R10 2.10015 -0.00003 0.00000 -0.02109 -0.02109 2.07906 R11 2.91196 -0.00012 0.00000 -0.07409 -0.07379 2.83817 R12 2.91087 0.00000 0.00000 -0.12291 -0.12269 2.78818 R13 2.09274 0.00004 0.00000 -0.04252 -0.04252 2.05022 R14 2.08971 0.00010 0.00000 0.00297 0.00297 2.09268 R15 2.08900 0.00009 0.00000 -0.07017 -0.07017 2.01883 R16 2.09307 0.00012 0.00000 -0.01990 -0.01990 2.07317 A1 1.85136 0.00001 0.00000 0.03928 0.03935 1.89072 A2 1.90105 0.00000 0.00000 -0.01233 -0.01243 1.88862 A3 1.91440 0.00001 0.00000 -0.01982 -0.02065 1.89375 A4 1.94035 0.00000 0.00000 0.00606 0.00584 1.94619 A5 1.91503 -0.00002 0.00000 -0.00083 -0.00015 1.91488 A6 1.93948 -0.00001 0.00000 -0.01073 -0.01110 1.92838 A7 2.04125 0.00000 0.00000 0.00643 0.00629 2.04754 A8 2.08959 0.00001 0.00000 -0.01785 -0.01837 2.07123 A9 2.15234 -0.00001 0.00000 0.01130 0.01107 2.16341 A10 2.09643 0.00000 0.00000 -0.01506 -0.01585 2.08059 A11 2.14985 0.00002 0.00000 0.00660 0.00656 2.15641 A12 2.03684 -0.00003 0.00000 0.00800 0.00802 2.04486 A13 1.93561 -0.00001 0.00000 0.02485 0.02464 1.96025 A14 1.89077 -0.00002 0.00000 0.03167 0.03173 1.92250 A15 1.96570 0.00005 0.00000 -0.00178 -0.00253 1.96317 A16 1.84874 0.00002 0.00000 0.01141 0.01006 1.85880 A17 1.91061 -0.00004 0.00000 -0.04841 -0.04831 1.86229 A18 1.90848 0.00000 0.00000 -0.01647 -0.01627 1.89221 A19 2.00773 -0.00003 0.00000 -0.01504 -0.01568 1.99205 A20 1.89546 0.00001 0.00000 0.00955 0.00797 1.90343 A21 1.89823 0.00002 0.00000 0.02461 0.02424 1.92247 A22 1.89525 -0.00001 0.00000 -0.05993 -0.06014 1.83511 A23 1.91276 0.00001 0.00000 -0.01632 -0.01587 1.89689 A24 1.84767 0.00001 0.00000 0.06428 0.06342 1.91109 A25 1.99732 -0.00005 0.00000 0.00216 0.00116 1.99847 A26 1.90541 0.00001 0.00000 0.01289 0.01280 1.91821 A27 1.89298 0.00002 0.00000 0.03380 0.03386 1.92684 A28 1.91362 0.00002 0.00000 -0.04823 -0.04826 1.86536 A29 1.89884 0.00002 0.00000 -0.01211 -0.01178 1.88706 A30 1.84983 -0.00001 0.00000 0.01329 0.01224 1.86207 D1 -1.76523 -0.00001 0.00000 -0.09081 -0.09038 -1.85561 D2 1.37945 -0.00003 0.00000 -0.04749 -0.04703 1.33242 D3 0.26864 0.00000 0.00000 -0.04694 -0.04653 0.22211 D4 -2.86986 -0.00002 0.00000 -0.00362 -0.00318 -2.87305 D5 2.40706 -0.00002 0.00000 -0.05129 -0.05045 2.35660 D6 -0.73144 -0.00004 0.00000 -0.00798 -0.00711 -0.73855 D7 -1.33557 0.00001 0.00000 0.11641 0.11681 -1.21876 D8 0.81628 0.00000 0.00000 0.06472 0.06443 0.88071 D9 2.82436 0.00001 0.00000 0.10555 0.10573 2.93009 D10 2.92045 0.00001 0.00000 0.08085 0.08138 3.00184 D11 -1.21088 0.00000 0.00000 0.02915 0.02900 -1.18188 D12 0.79720 0.00000 0.00000 0.06998 0.07030 0.86750 D13 0.76746 0.00002 0.00000 0.08105 0.08163 0.84909 D14 2.91931 0.00001 0.00000 0.02935 0.02925 2.94856 D15 -1.35580 0.00002 0.00000 0.07019 0.07054 -1.28525 D16 -0.01709 0.00002 0.00000 -0.05003 -0.04923 -0.06632 D17 3.13701 0.00002 0.00000 -0.00494 -0.00461 3.13240 D18 3.12780 0.00000 0.00000 -0.00381 -0.00279 3.12502 D19 -0.00128 0.00000 0.00000 0.04128 0.04183 0.04055 D20 2.84663 0.00000 0.00000 0.01498 0.01431 2.86094 D21 -1.41465 0.00000 0.00000 0.06100 0.06118 -1.35347 D22 0.69859 0.00002 0.00000 0.06090 0.06097 0.75955 D23 -0.30668 -0.00001 0.00000 -0.02726 -0.02748 -0.33416 D24 1.71522 0.00000 0.00000 0.01876 0.01939 1.73462 D25 -2.45472 0.00002 0.00000 0.01866 0.01918 -2.43554 D26 -0.58600 0.00000 0.00000 0.00406 0.00415 -0.58185 D27 1.54156 -0.00002 0.00000 -0.07694 -0.07723 1.46433 D28 -2.73857 0.00000 0.00000 0.01698 0.01747 -2.72110 D29 -2.74795 0.00001 0.00000 0.00898 0.00914 -2.73881 D30 -0.62039 -0.00001 0.00000 -0.07202 -0.07224 -0.69263 D31 1.38267 0.00001 0.00000 0.02190 0.02245 1.40512 D32 1.51710 0.00001 0.00000 0.03159 0.03133 1.54843 D33 -2.63853 -0.00001 0.00000 -0.04941 -0.05005 -2.68858 D34 -0.63547 0.00001 0.00000 0.04451 0.04465 -0.59083 D35 -0.12464 -0.00003 0.00000 -0.06402 -0.06341 -0.18805 D36 -2.27206 -0.00002 0.00000 -0.04518 -0.04456 -2.31662 D37 1.99540 -0.00003 0.00000 -0.02791 -0.02762 1.96778 D38 -2.25231 -0.00002 0.00000 -0.02059 -0.02088 -2.27319 D39 1.88345 0.00000 0.00000 -0.00175 -0.00203 1.88142 D40 -0.13227 -0.00001 0.00000 0.01552 0.01491 -0.11736 D41 2.02018 -0.00003 0.00000 -0.05526 -0.05507 1.96511 D42 -0.12724 -0.00001 0.00000 -0.03642 -0.03623 -0.16347 D43 -2.14296 -0.00002 0.00000 -0.01915 -0.01929 -2.16225 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.257043 0.001800 NO RMS Displacement 0.062008 0.001200 NO Predicted change in Energy=-1.606744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.360344 0.089162 0.340706 2 1 0 -1.261807 0.062049 1.440313 3 1 0 -2.444062 0.110024 0.086708 4 6 0 -0.671841 1.281231 -0.150300 5 1 0 -1.285580 2.104903 -0.488274 6 6 0 0.628230 1.273007 -0.205764 7 6 0 1.367489 0.093463 0.308096 8 1 0 2.400725 0.070593 -0.036429 9 1 0 1.217578 2.108603 -0.563659 10 1 0 1.405110 0.119124 1.407343 11 6 0 0.742556 -1.205026 -0.115078 12 6 0 -0.727818 -1.158391 -0.228003 13 1 0 1.095174 -1.460664 -1.108748 14 1 0 1.018575 -2.010028 0.593527 15 1 0 -1.105223 -2.020473 0.277646 16 1 0 -0.992541 -1.272927 -1.286481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104347 0.000000 3 H 1.113281 1.797853 0.000000 4 C 1.461558 2.089143 2.137444 0.000000 5 H 2.180827 2.809496 2.377441 1.081359 0.000000 6 C 2.377929 2.783565 3.298038 1.301280 2.105833 7 C 2.728031 2.862883 3.818011 2.404119 3.423284 8 H 3.779976 3.949048 4.846513 3.304433 4.234552 9 H 3.397307 3.788355 4.221955 2.103643 2.504296 10 H 2.964178 2.667731 4.069433 2.844376 3.844021 11 C 2.510946 2.835875 3.453203 2.860635 3.899774 12 C 1.509936 2.134922 2.157177 2.441501 3.320832 13 H 3.245373 3.791006 4.052452 3.399846 4.332002 14 H 3.182730 3.195417 4.091618 3.774012 4.838603 15 H 2.125941 2.390232 2.523483 3.357411 4.199749 16 H 2.153672 3.047962 2.430045 2.813801 3.483208 6 7 8 9 10 6 C 0.000000 7 C 1.483873 0.000000 8 H 2.148538 1.089403 0.000000 9 H 1.083346 2.200731 2.414807 0.000000 10 H 2.130048 1.100190 1.754447 2.806785 0.000000 11 C 2.482326 1.501895 2.093541 3.377426 2.123704 12 C 2.784072 2.498970 3.366732 3.817129 2.975867 13 H 2.916569 2.120593 2.280149 3.612723 2.987057 14 H 3.401404 2.151252 2.576075 4.282732 2.311924 15 H 3.753073 3.253299 4.094249 4.811701 3.486526 16 H 3.205718 3.159024 3.857710 4.103881 3.865647 11 12 13 14 15 11 C 0.000000 12 C 1.475441 0.000000 13 H 1.084929 2.047042 0.000000 14 H 1.107400 2.109522 1.790365 0.000000 15 H 2.057541 1.068317 2.660305 2.147186 0.000000 16 H 2.094601 1.097075 2.103660 2.849970 1.737244 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 -0.904868 -1.014810 0.347239 2 1 0 -0.812256 -0.955825 1.446114 3 1 0 -1.592844 -1.853956 0.098404 4 6 0 -1.422017 0.263628 -0.136808 5 1 0 -2.452041 0.290016 -0.464973 6 6 0 -0.613330 1.281258 -0.198306 7 6 0 0.775777 1.133574 0.302147 8 1 0 1.428479 1.932740 -0.047299 9 1 0 -0.910059 2.261373 -0.551812 10 1 0 0.789262 1.177231 1.401387 11 6 0 1.407201 -0.159093 -0.129137 12 6 0 0.461547 -1.286690 -0.234913 13 1 0 1.816564 -0.037970 -1.126545 14 1 0 2.217530 -0.440199 0.571349 15 1 0 0.911379 -2.116687 0.265144 16 1 0 0.378126 -1.563927 -1.293097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9432327 4.7438839 2.7377481 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 148.7936372370 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923220 -0.002063 -0.003081 -0.384255 Ang= -45.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.122445291184E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 1.0006 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 -0.029525069 -0.006709920 0.011966910 2 1 -0.004852352 -0.000261963 0.007156450 3 1 0.000794889 -0.000151891 0.003279627 4 6 -0.041340061 0.024850661 -0.011915602 5 1 -0.002477115 0.004363529 -0.000793882 6 6 0.051145368 0.016730806 -0.001951818 7 6 0.019684930 0.005148767 0.007389740 8 1 0.012581662 0.005644877 -0.001257203 9 1 0.002834811 0.001452361 -0.001682707 10 1 0.001276371 0.004356581 0.007521790 11 6 0.025058596 -0.017900895 0.001335697 12 6 -0.032112424 -0.008384745 -0.009493467 13 1 0.014282004 -0.008199708 -0.011508073 14 1 0.006297586 -0.002284346 -0.000689142 15 1 -0.016268211 -0.019094783 0.008852283 16 1 -0.007380983 0.000440669 -0.008210605 ------------------------------------------------------------------- Cartesian Forces: Max 0.051145368 RMS 0.014938174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068758823 RMS 0.012940232 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 10 9 12 11 ITU= 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99813. Iteration 1 RMS(Cart)= 0.06199462 RMS(Int)= 0.00119530 Iteration 2 RMS(Cart)= 0.00126626 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08691 0.00670 0.01156 0.00000 0.01156 2.09847 R2 2.10380 -0.00152 -0.01384 0.00000 -0.01384 2.08996 R3 2.76194 0.03859 0.07339 0.00000 0.07338 2.83533 R4 2.85337 0.02914 0.05507 0.00000 0.05507 2.90844 R5 2.04347 0.00498 0.00552 0.00000 0.00552 2.04899 R6 2.45906 0.06383 0.06857 0.00000 0.06857 2.52763 R7 2.80411 0.01969 0.03115 0.00000 0.03115 2.83527 R8 2.04723 0.00322 0.00245 0.00000 0.00245 2.04968 R9 2.05867 0.01221 0.03200 0.00000 0.03200 2.09068 R10 2.07906 0.00766 0.02105 0.00000 0.02105 2.10011 R11 2.83817 0.03987 0.07365 0.00000 0.07365 2.91182 R12 2.78818 0.06876 0.12246 0.00000 0.12246 2.91064 R13 2.05022 0.01711 0.04244 0.00000 0.04244 2.09266 R14 2.09268 0.00279 -0.00297 0.00000 -0.00297 2.08972 R15 2.01883 0.02535 0.07004 0.00000 0.07004 2.08886 R16 2.07317 0.00966 0.01987 0.00000 0.01987 2.09304 A1 1.89072 -0.00282 -0.03928 0.00000 -0.03928 1.85144 A2 1.88862 0.00004 0.01241 0.00000 0.01241 1.90103 A3 1.89375 0.00222 0.02061 0.00000 0.02061 1.91436 A4 1.94619 0.00188 -0.00582 0.00000 -0.00582 1.94036 A5 1.91488 0.00003 0.00015 0.00000 0.00014 1.91503 A6 1.92838 -0.00135 0.01108 0.00000 0.01108 1.93946 A7 2.04754 -0.00018 -0.00628 0.00000 -0.00628 2.04126 A8 2.07123 0.00115 0.01833 0.00000 0.01833 2.08956 A9 2.16341 -0.00093 -0.01105 0.00000 -0.01105 2.15236 A10 2.08059 0.00160 0.01582 0.00000 0.01582 2.09641 A11 2.15641 0.00061 -0.00654 0.00000 -0.00654 2.14986 A12 2.04486 -0.00215 -0.00800 0.00000 -0.00800 2.03685 A13 1.96025 -0.00321 -0.02459 0.00000 -0.02459 1.93566 A14 1.92250 -0.00218 -0.03167 0.00000 -0.03167 1.89083 A15 1.96317 -0.00068 0.00253 0.00000 0.00253 1.96570 A16 1.85880 -0.00160 -0.01004 0.00000 -0.01004 1.84876 A17 1.86229 0.00587 0.04822 0.00000 0.04822 1.91052 A18 1.89221 0.00211 0.01624 0.00000 0.01624 1.90845 A19 1.99205 0.00198 0.01565 0.00000 0.01565 2.00770 A20 1.90343 -0.00360 -0.00796 0.00000 -0.00795 1.89548 A21 1.92247 -0.00193 -0.02420 0.00000 -0.02420 1.89828 A22 1.83511 0.00532 0.06003 0.00000 0.06003 1.89514 A23 1.89689 0.00136 0.01584 0.00000 0.01584 1.91272 A24 1.91109 -0.00306 -0.06330 0.00000 -0.06330 1.84779 A25 1.99847 -0.00147 -0.00115 0.00000 -0.00115 1.99732 A26 1.91821 -0.00325 -0.01278 0.00000 -0.01278 1.90543 A27 1.92684 -0.00205 -0.03380 0.00000 -0.03380 1.89304 A28 1.86536 0.00702 0.04817 0.00000 0.04817 1.91353 A29 1.88706 0.00169 0.01176 0.00000 0.01176 1.89881 A30 1.86207 -0.00168 -0.01221 0.00000 -0.01221 1.84986 D1 -1.85561 0.00135 0.09021 0.00000 0.09021 -1.76540 D2 1.33242 0.00049 0.04695 0.00000 0.04695 1.37936 D3 0.22211 -0.00097 0.04644 0.00000 0.04644 0.26855 D4 -2.87305 -0.00183 0.00318 0.00000 0.00318 -2.86987 D5 2.35660 -0.00058 0.05036 0.00000 0.05036 2.40696 D6 -0.73855 -0.00144 0.00709 0.00000 0.00709 -0.73146 D7 -1.21876 -0.00414 -0.11660 0.00000 -0.11660 -1.33536 D8 0.88071 0.00154 -0.06431 0.00000 -0.06431 0.81640 D9 2.93009 -0.00372 -0.10553 0.00000 -0.10553 2.82456 D10 3.00184 -0.00205 -0.08123 0.00000 -0.08123 2.92060 D11 -1.18188 0.00363 -0.02895 0.00000 -0.02895 -1.21083 D12 0.86750 -0.00163 -0.07017 0.00000 -0.07017 0.79733 D13 0.84909 -0.00354 -0.08147 0.00000 -0.08148 0.76761 D14 2.94856 0.00214 -0.02919 0.00000 -0.02919 2.91936 D15 -1.28525 -0.00311 -0.07041 0.00000 -0.07041 -1.35566 D16 -0.06632 0.00058 0.04914 0.00000 0.04914 -0.01718 D17 3.13240 -0.00047 0.00460 0.00000 0.00460 3.13700 D18 3.12502 -0.00037 0.00278 0.00000 0.00278 3.12780 D19 0.04055 -0.00142 -0.04175 0.00000 -0.04176 -0.00121 D20 2.86094 0.00230 -0.01428 0.00000 -0.01428 2.84666 D21 -1.35347 -0.00322 -0.06107 0.00000 -0.06107 -1.41454 D22 0.75955 -0.00253 -0.06085 0.00000 -0.06085 0.69870 D23 -0.33416 0.00336 0.02743 0.00000 0.02743 -0.30673 D24 1.73462 -0.00216 -0.01936 0.00000 -0.01936 1.71526 D25 -2.43554 -0.00147 -0.01914 0.00000 -0.01914 -2.45469 D26 -0.58185 -0.00097 -0.00414 0.00000 -0.00415 -0.58599 D27 1.46433 0.00449 0.07708 0.00000 0.07708 1.54141 D28 -2.72110 -0.00270 -0.01744 0.00000 -0.01744 -2.73854 D29 -2.73881 -0.00060 -0.00912 0.00000 -0.00912 -2.74793 D30 -0.69263 0.00486 0.07211 0.00000 0.07211 -0.62053 D31 1.40512 -0.00233 -0.02241 0.00000 -0.02241 1.38271 D32 1.54843 -0.00270 -0.03127 0.00000 -0.03127 1.51716 D33 -2.68858 0.00276 0.04995 0.00000 0.04996 -2.63863 D34 -0.59083 -0.00443 -0.04456 0.00000 -0.04456 -0.63539 D35 -0.18805 0.00014 0.06329 0.00000 0.06329 -0.12476 D36 -2.31662 0.00011 0.04448 0.00000 0.04448 -2.27215 D37 1.96778 -0.00226 0.02757 0.00000 0.02757 1.99535 D38 -2.27319 -0.00009 0.02084 0.00000 0.02084 -2.25235 D39 1.88142 -0.00011 0.00203 0.00000 0.00203 1.88345 D40 -0.11736 -0.00248 -0.01488 0.00000 -0.01488 -0.13224 D41 1.96511 0.00005 0.05497 0.00000 0.05497 2.02008 D42 -0.16347 0.00002 0.03616 0.00000 0.03616 -0.12731 D43 -2.16225 -0.00235 0.01925 0.00000 0.01925 -2.14300 Item Value Threshold Converged? Maximum Force 0.068759 0.000450 NO RMS Force 0.012940 0.000300 NO Maximum Displacement 0.256563 0.001800 NO RMS Displacement 0.061892 0.001200 NO Predicted change in Energy=-5.412878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412544 0.088641 0.329972 2 1 0 -1.397574 0.077796 1.440280 3 1 0 -2.478727 0.125471 0.038346 4 6 0 -0.675869 1.302554 -0.154693 5 1 0 -1.276396 2.146775 -0.474572 6 6 0 0.661478 1.301057 -0.178715 7 6 0 1.421606 0.098517 0.297919 8 1 0 2.468899 0.127094 -0.057537 9 1 0 1.249923 2.145212 -0.521624 10 1 0 1.474992 0.135783 1.407341 11 6 0 0.767621 -1.227027 -0.137413 12 6 0 -0.770716 -1.201892 -0.209787 13 1 0 1.163275 -1.505772 -1.133441 14 1 0 1.093341 -2.027716 0.552273 15 1 0 -1.182611 -2.068941 0.338330 16 1 0 -1.080479 -1.332904 -1.265075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110462 0.000000 3 H 1.105960 1.771040 0.000000 4 C 1.500391 2.136546 2.161732 0.000000 5 H 2.213987 2.821704 2.407146 1.084281 0.000000 6 C 2.455664 2.890884 3.360060 1.337563 2.134977 7 C 2.834349 3.041907 3.909054 2.460480 3.474380 8 H 3.900929 4.146746 4.948555 3.358676 4.275542 9 H 3.470365 3.890054 4.277353 2.133866 2.526757 10 H 3.082339 2.873340 4.184035 2.903017 3.893047 11 C 2.588930 2.979891 3.521210 2.912515 3.959068 12 C 1.539078 2.180201 2.177330 2.506847 3.396968 13 H 3.364309 3.961019 4.159112 3.496726 4.441531 14 H 3.287529 3.380295 4.202381 3.836743 4.908812 15 H 2.169816 2.422598 2.566194 3.444827 4.294399 16 H 2.162229 3.067502 2.404343 2.888303 3.573716 6 7 8 9 10 6 C 0.000000 7 C 1.500359 0.000000 8 H 2.158620 1.106339 0.000000 9 H 1.084644 2.211354 2.402931 0.000000 10 H 2.129611 1.111331 1.770253 2.794525 0.000000 11 C 2.530648 1.540869 2.175861 3.428153 2.178048 12 C 2.883903 2.599059 3.504923 3.922159 3.073709 13 H 3.006924 2.165472 2.351271 3.702906 3.040961 14 H 3.435342 2.166407 2.628162 4.311740 2.357441 15 H 3.876195 3.388430 4.279346 4.941237 3.614754 16 H 3.339512 3.279077 4.023410 4.252151 3.978603 11 12 13 14 15 11 C 0.000000 12 C 1.540244 0.000000 13 H 1.107389 2.164670 0.000000 14 H 1.105831 2.176563 1.766054 0.000000 15 H 2.176822 1.105379 2.826030 2.286357 0.000000 16 H 2.167557 1.107587 2.254249 2.917363 1.767226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412551 -0.079540 0.330647 2 1 0 -1.395745 -0.088272 1.440947 3 1 0 -2.475730 -0.169696 0.039667 4 6 0 -0.825583 1.213177 -0.154664 5 1 0 -1.522335 1.980006 -0.474312 6 6 0 0.502457 1.370555 -0.179504 7 6 0 1.400339 0.266941 0.296859 8 1 0 2.436611 0.419646 -0.059242 9 1 0 0.986252 2.278557 -0.522908 10 1 0 1.449571 0.310543 1.406243 11 6 0 0.908197 -1.127008 -0.137860 12 6 0 -0.622275 -1.284814 -0.209297 13 1 0 1.333576 -1.357009 -1.134084 14 1 0 1.327133 -1.883172 0.551756 15 1 0 -0.927930 -2.194527 0.339211 16 1 0 -0.914902 -1.451942 -1.264374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165661 4.5917876 2.5771958 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 146.4509616485 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000004 -0.000659 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.923473 0.002058 0.003077 0.383646 Ang= 45.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179447680736E-02 A.U. after 5 cycles NFock= 4 Conv=0.49D-08 -V/T= 0.9999 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 0.000027304 0.000059283 0.000067567 2 1 0.000015031 0.000001256 0.000027966 3 1 0.000019456 -0.000003915 0.000012071 4 6 0.000009365 -0.000081343 -0.000064773 5 1 0.000004453 -0.000006321 -0.000007877 6 6 0.000016206 -0.000116205 0.000110184 7 6 -0.000151792 0.000107251 -0.000076479 8 1 -0.000008061 -0.000002095 -0.000019516 9 1 0.000043342 0.000018548 -0.000000307 10 1 -0.000003028 0.000010699 -0.000017172 11 6 0.000118801 0.000112611 0.000049394 12 6 -0.000023739 0.000092744 -0.000005863 13 1 0.000019542 -0.000033266 -0.000060876 14 1 0.000028009 -0.000058969 0.000092423 15 1 -0.000072462 -0.000114432 0.000031404 16 1 -0.000042428 0.000014154 -0.000138147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151792 RMS 0.000062523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180712 RMS 0.000038454 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 10 9 12 13 ITU= 0 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00010 0.00287 0.01006 0.01413 0.01478 Eigenvalues --- 0.02158 0.02911 0.03093 0.03687 0.04153 Eigenvalues --- 0.04944 0.05562 0.05834 0.07803 0.07958 Eigenvalues --- 0.08629 0.09185 0.09356 0.10028 0.11805 Eigenvalues --- 0.12511 0.14321 0.16014 0.17448 0.19190 Eigenvalues --- 0.20773 0.22558 0.25863 0.27263 0.29326 Eigenvalues --- 0.31158 0.31318 0.32460 0.32603 0.32776 Eigenvalues --- 0.32882 0.32991 0.33071 0.35425 0.35795 Eigenvalues --- 0.43067 0.70991 RFO step: Lambda=-1.34232462D-04 EMin=-9.82252959D-05 Quartic linear search produced a step of -0.00192. Maximum step size ( 0.168) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.09919601 RMS(Int)= 0.04036561 Iteration 2 RMS(Cart)= 0.03860454 RMS(Int)= 0.00298887 Iteration 3 RMS(Cart)= 0.00109815 RMS(Int)= 0.00283048 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00283048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09847 0.00003 0.00000 0.00211 0.00211 2.10057 R2 2.08996 -0.00002 0.00000 0.00183 0.00183 2.09179 R3 2.83533 -0.00005 0.00000 -0.01387 -0.01205 2.82327 R4 2.90844 0.00001 0.00000 0.00404 0.00352 2.91195 R5 2.04899 -0.00001 0.00000 -0.00219 -0.00219 2.04680 R6 2.52763 -0.00004 0.00000 -0.01382 -0.01102 2.51661 R7 2.83527 -0.00018 0.00000 -0.01474 -0.01373 2.82154 R8 2.04968 0.00004 0.00000 0.00627 0.00627 2.05595 R9 2.09068 0.00000 0.00000 -0.00075 -0.00075 2.08993 R10 2.10011 -0.00002 0.00000 -0.00225 -0.00225 2.09786 R11 2.91182 -0.00005 0.00000 0.00541 0.00356 2.91538 R12 2.91064 0.00011 0.00000 0.01879 0.01603 2.92667 R13 2.09266 0.00007 0.00000 0.00835 0.00835 2.10101 R14 2.08972 0.00011 0.00000 0.02231 0.02231 2.11203 R15 2.08886 0.00013 0.00000 0.01167 0.01167 2.10054 R16 2.09304 0.00014 0.00000 0.02439 0.02439 2.11742 A1 1.85144 0.00000 0.00000 0.00801 0.00710 1.85854 A2 1.90103 0.00000 0.00000 0.01665 0.01830 1.91933 A3 1.91436 0.00002 0.00000 0.01143 0.01270 1.92706 A4 1.94036 0.00000 0.00000 -0.00221 -0.00019 1.94017 A5 1.91503 -0.00001 0.00000 -0.00214 0.00001 1.91504 A6 1.93946 -0.00001 0.00000 -0.02945 -0.03587 1.90359 A7 2.04126 0.00000 0.00000 0.00319 0.00431 2.04557 A8 2.08956 0.00001 0.00000 0.00056 -0.00169 2.08787 A9 2.15236 -0.00001 0.00000 -0.00373 -0.00262 2.14974 A10 2.09641 0.00000 0.00000 0.01313 0.01014 2.10654 A11 2.14986 0.00003 0.00000 0.00252 0.00401 2.15387 A12 2.03685 -0.00003 0.00000 -0.01556 -0.01409 2.02277 A13 1.93566 -0.00002 0.00000 -0.00495 -0.00236 1.93329 A14 1.89083 -0.00002 0.00000 -0.02062 -0.01822 1.87261 A15 1.96570 0.00005 0.00000 0.04581 0.03794 2.00363 A16 1.84876 0.00001 0.00000 0.00781 0.00661 1.85537 A17 1.91052 -0.00003 0.00000 -0.01624 -0.01286 1.89765 A18 1.90845 0.00000 0.00000 -0.01440 -0.01335 1.89510 A19 2.00770 -0.00003 0.00000 0.00325 -0.01055 1.99715 A20 1.89548 0.00000 0.00000 0.00881 0.01348 1.90896 A21 1.89828 0.00001 0.00000 0.00084 0.00427 1.90255 A22 1.89514 0.00000 0.00000 -0.01986 -0.01587 1.87927 A23 1.91272 0.00001 0.00000 -0.00921 -0.00484 1.90789 A24 1.84779 0.00000 0.00000 0.01772 0.01558 1.86337 A25 1.99732 -0.00006 0.00000 -0.02881 -0.04072 1.95660 A26 1.90543 0.00000 0.00000 0.00954 0.01375 1.91918 A27 1.89304 0.00002 0.00000 -0.00383 -0.00129 1.89175 A28 1.91353 0.00003 0.00000 -0.00028 0.00366 1.91719 A29 1.89881 0.00002 0.00000 0.00356 0.00629 1.90510 A30 1.84986 -0.00001 0.00000 0.02381 0.02199 1.87184 D1 -1.76540 0.00000 0.00000 -0.02793 -0.02899 -1.79439 D2 1.37936 -0.00003 0.00000 -0.03521 -0.03511 1.34426 D3 0.26855 0.00000 0.00000 -0.00940 -0.00913 0.25942 D4 -2.86987 -0.00002 0.00000 -0.01667 -0.01524 -2.88511 D5 2.40696 -0.00002 0.00000 -0.03448 -0.03374 2.37322 D6 -0.73146 -0.00004 0.00000 -0.04175 -0.03985 -0.77131 D7 -1.33536 0.00001 0.00000 0.19351 0.19348 -1.14187 D8 0.81640 0.00001 0.00000 0.17993 0.17985 0.99625 D9 2.82456 0.00000 0.00000 0.21114 0.21284 3.03739 D10 2.92060 0.00000 0.00000 0.17850 0.17744 3.09804 D11 -1.21083 0.00000 0.00000 0.16491 0.16381 -1.04702 D12 0.79733 0.00000 0.00000 0.19612 0.19679 0.99412 D13 0.76761 0.00002 0.00000 0.20293 0.20137 0.96898 D14 2.91936 0.00002 0.00000 0.18935 0.18774 3.10710 D15 -1.35566 0.00001 0.00000 0.22055 0.22072 -1.13494 D16 -0.01718 0.00002 0.00000 -0.00499 -0.00579 -0.02297 D17 3.13700 0.00002 0.00000 -0.01344 -0.01519 3.12181 D18 3.12780 0.00000 0.00000 -0.01276 -0.01231 3.11549 D19 -0.00121 0.00000 0.00000 -0.02121 -0.02170 -0.02291 D20 2.84666 0.00000 0.00000 -0.08632 -0.08811 2.75856 D21 -1.41454 -0.00001 0.00000 -0.09172 -0.09198 -1.50652 D22 0.69870 0.00001 0.00000 -0.09475 -0.09751 0.60119 D23 -0.30673 0.00000 0.00000 -0.07829 -0.07927 -0.38600 D24 1.71526 -0.00001 0.00000 -0.08369 -0.08315 1.63211 D25 -2.45469 0.00001 0.00000 -0.08672 -0.08868 -2.54337 D26 -0.58599 0.00000 0.00000 0.26034 0.26097 -0.32503 D27 1.54141 -0.00001 0.00000 0.24345 0.24327 1.78468 D28 -2.73854 0.00000 0.00000 0.26947 0.27146 -2.46708 D29 -2.74793 0.00001 0.00000 0.24644 0.24667 -2.50126 D30 -0.62053 0.00000 0.00000 0.22954 0.22898 -0.39155 D31 1.38271 0.00001 0.00000 0.25557 0.25717 1.63988 D32 1.51716 0.00001 0.00000 0.25423 0.25312 1.77028 D33 -2.63863 0.00000 0.00000 0.23733 0.23543 -2.40320 D34 -0.63539 0.00000 0.00000 0.26336 0.26362 -0.37177 D35 -0.12476 -0.00003 0.00000 -0.30981 -0.30781 -0.43257 D36 -2.27215 -0.00002 0.00000 -0.30135 -0.29968 -2.57183 D37 1.99535 -0.00003 0.00000 -0.33162 -0.33176 1.66359 D38 -2.25235 -0.00002 0.00000 -0.30840 -0.30627 -2.55862 D39 1.88345 0.00000 0.00000 -0.29995 -0.29814 1.58531 D40 -0.13224 -0.00002 0.00000 -0.33022 -0.33022 -0.46246 D41 2.02008 -0.00003 0.00000 -0.31359 -0.31350 1.70658 D42 -0.12731 -0.00001 0.00000 -0.30513 -0.30537 -0.43268 D43 -2.14300 -0.00003 0.00000 -0.33540 -0.33745 -2.48045 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.491361 0.001800 NO RMS Displacement 0.131818 0.001200 NO Predicted change in Energy=-2.193649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402432 0.065174 0.365711 2 1 0 -1.327179 -0.002759 1.472654 3 1 0 -2.482410 0.103892 0.126059 4 6 0 -0.698033 1.290161 -0.119369 5 1 0 -1.312789 2.137606 -0.396975 6 6 0 0.631808 1.300601 -0.189505 7 6 0 1.427020 0.111754 0.238989 8 1 0 2.428632 0.120201 -0.229847 9 1 0 1.206000 2.151546 -0.549858 10 1 0 1.594051 0.203237 1.332673 11 6 0 0.759067 -1.249781 -0.044108 12 6 0 -0.767649 -1.174724 -0.293226 13 1 0 1.225453 -1.709732 -0.942462 14 1 0 0.960421 -1.939095 0.812290 15 1 0 -1.257561 -2.098079 0.084874 16 1 0 -0.958180 -1.125354 -1.396296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111576 0.000000 3 H 1.106926 1.777428 0.000000 4 C 1.494012 2.145228 2.156726 0.000000 5 H 2.210136 2.841986 2.403658 1.083122 0.000000 6 C 2.443906 2.880825 3.351126 1.331731 2.127224 7 C 2.832671 3.020043 3.911068 2.456199 3.466278 8 H 3.877469 4.125500 4.923948 3.340217 4.253950 9 H 3.463398 3.892118 4.272483 2.133693 2.523463 10 H 3.151664 2.931828 4.252449 2.922923 3.896561 11 C 2.563032 2.864970 3.516896 2.929183 3.986414 12 C 1.540939 2.192010 2.179694 2.471990 3.358493 13 H 3.430362 3.906721 4.263709 3.657409 4.641362 14 H 3.130432 3.068973 4.061748 3.747874 4.821754 15 H 2.186211 2.514189 2.520045 3.440197 4.263363 16 H 2.172414 3.102781 2.480300 2.744619 3.430933 6 7 8 9 10 6 C 0.000000 7 C 1.493092 0.000000 8 H 2.150244 1.105941 0.000000 9 H 1.087960 2.198153 2.392405 0.000000 10 H 2.108826 1.110141 1.773383 2.736862 0.000000 11 C 2.557691 1.542752 2.167671 3.467644 2.168867 12 C 2.845430 2.599010 3.449212 3.876238 3.181187 13 H 3.159346 2.180429 2.303067 3.881235 2.995255 14 H 3.406936 2.179994 2.735396 4.318461 2.293877 15 H 3.898208 3.480530 4.313680 4.952911 3.871014 16 H 3.141602 3.145437 3.792428 4.017238 3.965641 11 12 13 14 15 11 C 0.000000 12 C 1.548727 0.000000 13 H 1.111805 2.163375 0.000000 14 H 1.117639 2.189213 1.789414 0.000000 15 H 2.191583 1.111556 2.715067 2.339628 0.000000 16 H 2.189254 1.120492 2.305583 3.036620 1.797133 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356244 -0.346331 0.362001 2 1 0 -1.265832 -0.390865 1.468999 3 1 0 -2.399711 -0.625906 0.120546 4 6 0 -1.041734 1.032174 -0.120575 5 1 0 -1.877761 1.662304 -0.398332 6 6 0 0.226576 1.432541 -0.188428 7 6 0 1.335107 0.528774 0.240163 8 1 0 2.290753 0.831511 -0.226952 9 1 0 0.526222 2.415073 -0.546897 10 1 0 1.466489 0.663591 1.334227 11 6 0 1.096527 -0.968406 -0.045519 12 6 0 -0.384657 -1.344336 -0.297165 13 1 0 1.678549 -1.269868 -0.943562 14 1 0 1.490183 -1.569570 0.810491 15 1 0 -0.582509 -2.371382 0.079118 16 1 0 -0.579829 -1.351385 -1.400506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6525362 4.5868294 2.5939251 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 146.5547448193 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995852 -0.001207 -0.000753 -0.090976 Ang= -10.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133428875793E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9999 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 -0.004112107 -0.005605056 -0.001532532 2 1 -0.000029658 -0.000194180 -0.001512036 3 1 0.000168767 -0.000212807 0.000887910 4 6 -0.005367213 0.005380948 0.001691191 5 1 -0.000885539 0.000688356 -0.000569156 6 6 0.006454276 0.002917666 -0.004334179 7 6 0.003533039 -0.005690080 0.001406443 8 1 0.000841154 0.000663975 0.000084635 9 1 -0.001013699 0.000002636 0.000600528 10 1 0.001472644 -0.000127931 0.001383318 11 6 -0.006439290 -0.003811623 -0.000806099 12 6 0.003219552 -0.000737831 -0.000056665 13 1 -0.000005215 0.000779630 0.003394296 14 1 -0.000792478 0.003910257 -0.005184903 15 1 0.001950330 0.003429878 -0.002338790 16 1 0.001005436 -0.001393838 0.006886040 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886040 RMS 0.003001375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008525013 RMS 0.001939977 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 6 10 9 12 14 13 DE= 4.60D-04 DEPred=-2.19D-05 R=-2.10D+01 Trust test=-2.10D+01 RLast= 1.36D+00 DXMaxT set to 8.39D-02 ITU= -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89293. Iteration 1 RMS(Cart)= 0.09797871 RMS(Int)= 0.02626015 Iteration 2 RMS(Cart)= 0.02505414 RMS(Int)= 0.00052069 Iteration 3 RMS(Cart)= 0.00048842 RMS(Int)= 0.00027006 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10057 -0.00150 -0.00188 0.00000 -0.00188 2.09869 R2 2.09179 -0.00036 -0.00163 0.00000 -0.00163 2.09016 R3 2.82327 0.00495 0.01076 0.00000 0.01059 2.83386 R4 2.91195 -0.00137 -0.00314 0.00000 -0.00310 2.90885 R5 2.04680 0.00119 0.00195 0.00000 0.00195 2.04876 R6 2.51661 0.00853 0.00984 0.00000 0.00959 2.52619 R7 2.82154 0.00575 0.01226 0.00000 0.01219 2.83372 R8 2.05595 -0.00073 -0.00560 0.00000 -0.00560 2.05035 R9 2.08993 0.00073 0.00067 0.00000 0.00067 2.09060 R10 2.09786 0.00157 0.00201 0.00000 0.00201 2.09987 R11 2.91538 0.00056 -0.00318 0.00000 -0.00300 2.91238 R12 2.92667 -0.00471 -0.01431 0.00000 -0.01406 2.91261 R13 2.10101 -0.00307 -0.00745 0.00000 -0.00745 2.09356 R14 2.11203 -0.00653 -0.01992 0.00000 -0.01992 2.09211 R15 2.10054 -0.00450 -0.01042 0.00000 -0.01042 2.09011 R16 2.11742 -0.00701 -0.02178 0.00000 -0.02178 2.09565 A1 1.85854 -0.00024 -0.00634 0.00000 -0.00625 1.85229 A2 1.91933 0.00019 -0.01634 0.00000 -0.01651 1.90282 A3 1.92706 -0.00101 -0.01134 0.00000 -0.01146 1.91560 A4 1.94017 0.00026 0.00017 0.00000 0.00000 1.94016 A5 1.91504 0.00094 -0.00001 0.00000 -0.00021 1.91482 A6 1.90359 -0.00015 0.03203 0.00000 0.03264 1.93623 A7 2.04557 0.00059 -0.00385 0.00000 -0.00395 2.04162 A8 2.08787 -0.00167 0.00151 0.00000 0.00172 2.08959 A9 2.14974 0.00108 0.00234 0.00000 0.00224 2.15198 A10 2.10654 -0.00053 -0.00905 0.00000 -0.00875 2.09779 A11 2.15387 -0.00052 -0.00358 0.00000 -0.00373 2.15014 A12 2.02277 0.00105 0.01258 0.00000 0.01243 2.03520 A13 1.93329 0.00001 0.00211 0.00000 0.00186 1.93515 A14 1.87261 0.00119 0.01627 0.00000 0.01607 1.88867 A15 2.00363 -0.00203 -0.03387 0.00000 -0.03316 1.97048 A16 1.85537 -0.00081 -0.00590 0.00000 -0.00579 1.84957 A17 1.89765 0.00154 0.01149 0.00000 0.01117 1.90882 A18 1.89510 0.00015 0.01192 0.00000 0.01183 1.90694 A19 1.99715 0.00270 0.00942 0.00000 0.01075 2.00790 A20 1.90896 -0.00115 -0.01203 0.00000 -0.01246 1.89650 A21 1.90255 -0.00101 -0.00381 0.00000 -0.00417 1.89838 A22 1.87927 0.00025 0.01417 0.00000 0.01381 1.89308 A23 1.90789 -0.00090 0.00432 0.00000 0.00388 1.91177 A24 1.86337 -0.00005 -0.01391 0.00000 -0.01370 1.84967 A25 1.95660 0.00260 0.03636 0.00000 0.03753 1.99413 A26 1.91918 -0.00052 -0.01228 0.00000 -0.01266 1.90652 A27 1.89175 -0.00039 0.00116 0.00000 0.00088 1.89263 A28 1.91719 -0.00096 -0.00327 0.00000 -0.00364 1.91355 A29 1.90510 -0.00073 -0.00562 0.00000 -0.00590 1.89921 A30 1.87184 -0.00011 -0.01963 0.00000 -0.01945 1.85239 D1 -1.79439 -0.00029 0.02588 0.00000 0.02598 -1.76841 D2 1.34426 0.00070 0.03135 0.00000 0.03133 1.37559 D3 0.25942 -0.00031 0.00815 0.00000 0.00812 0.26755 D4 -2.88511 0.00068 0.01361 0.00000 0.01347 -2.87164 D5 2.37322 0.00093 0.03012 0.00000 0.03006 2.40329 D6 -0.77131 0.00192 0.03559 0.00000 0.03541 -0.73590 D7 -1.14187 0.00023 -0.17277 0.00000 -0.17279 -1.31467 D8 0.99625 0.00042 -0.16060 0.00000 -0.16058 0.83567 D9 3.03739 -0.00023 -0.19005 0.00000 -0.19020 2.84719 D10 3.09804 0.00055 -0.15844 0.00000 -0.15837 2.93967 D11 -1.04702 0.00074 -0.14627 0.00000 -0.14616 -1.19318 D12 0.99412 0.00009 -0.17572 0.00000 -0.17578 0.81834 D13 0.96898 -0.00027 -0.17981 0.00000 -0.17971 0.78927 D14 3.10710 -0.00008 -0.16764 0.00000 -0.16750 2.93961 D15 -1.13494 -0.00073 -0.19709 0.00000 -0.19712 -1.33206 D16 -0.02297 -0.00057 0.00517 0.00000 0.00526 -0.01771 D17 3.12181 -0.00065 0.01356 0.00000 0.01374 3.13555 D18 3.11549 0.00049 0.01099 0.00000 0.01095 3.12644 D19 -0.02291 0.00041 0.01938 0.00000 0.01943 -0.00348 D20 2.75856 -0.00020 0.07867 0.00000 0.07884 2.83739 D21 -1.50652 -0.00049 0.08214 0.00000 0.08216 -1.42436 D22 0.60119 -0.00073 0.08707 0.00000 0.08735 0.68854 D23 -0.38600 -0.00013 0.07079 0.00000 0.07088 -0.31513 D24 1.63211 -0.00042 0.07425 0.00000 0.07420 1.70631 D25 -2.54337 -0.00066 0.07919 0.00000 0.07939 -2.46398 D26 -0.32503 -0.00064 -0.23302 0.00000 -0.23314 -0.55817 D27 1.78468 0.00067 -0.21722 0.00000 -0.21723 1.56746 D28 -2.46708 -0.00060 -0.24240 0.00000 -0.24260 -2.70968 D29 -2.50126 -0.00040 -0.22026 0.00000 -0.22032 -2.72158 D30 -0.39155 0.00092 -0.20446 0.00000 -0.20440 -0.59595 D31 1.63988 -0.00036 -0.22963 0.00000 -0.22978 1.41010 D32 1.77028 -0.00034 -0.22602 0.00000 -0.22595 1.54432 D33 -2.40320 0.00098 -0.21022 0.00000 -0.21003 -2.61323 D34 -0.37177 -0.00030 -0.23539 0.00000 -0.23541 -0.60718 D35 -0.43257 0.00017 0.27486 0.00000 0.27475 -0.15783 D36 -2.57183 -0.00027 0.26760 0.00000 0.26747 -2.30436 D37 1.66359 0.00084 0.29624 0.00000 0.29629 1.95988 D38 -2.55862 -0.00032 0.27348 0.00000 0.27331 -2.28531 D39 1.58531 -0.00076 0.26622 0.00000 0.26604 1.85135 D40 -0.46246 0.00036 0.29486 0.00000 0.29486 -0.16761 D41 1.70658 0.00007 0.27993 0.00000 0.27996 1.98654 D42 -0.43268 -0.00037 0.27267 0.00000 0.27269 -0.15999 D43 -2.48045 0.00075 0.30132 0.00000 0.30150 -2.17894 Item Value Threshold Converged? Maximum Force 0.008525 0.000450 NO RMS Force 0.001940 0.000300 NO Maximum Displacement 0.436325 0.001800 NO RMS Displacement 0.117834 0.001200 NO Predicted change in Energy=-6.871031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411696 0.086556 0.333950 2 1 0 -1.390187 0.069665 1.444194 3 1 0 -2.479462 0.124030 0.047863 4 6 0 -0.678381 1.301537 -0.150727 5 1 0 -1.280503 2.146215 -0.465947 6 6 0 0.658107 1.301400 -0.179791 7 6 0 1.422589 0.100509 0.291428 8 1 0 2.465513 0.127742 -0.076621 9 1 0 1.244849 2.146480 -0.524459 10 1 0 1.488266 0.143575 1.399853 11 6 0 0.767284 -1.229949 -0.127672 12 6 0 -0.771022 -1.199445 -0.218477 13 1 0 1.171225 -1.528486 -1.115125 14 1 0 1.080692 -2.020303 0.581397 15 1 0 -1.192144 -2.073514 0.312545 16 1 0 -1.068910 -1.311364 -1.280809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110581 0.000000 3 H 1.106063 1.771784 0.000000 4 C 1.499614 2.137276 2.160985 0.000000 5 H 2.213423 2.823602 2.406395 1.084157 0.000000 6 C 2.454356 2.889639 3.358924 1.336804 2.133966 7 C 2.834638 3.039989 3.909717 2.460091 3.473506 8 H 3.899104 4.145199 4.946544 3.356689 4.272991 9 H 3.469494 3.890010 4.276489 2.133640 2.526031 10 H 3.090175 2.879743 4.191793 2.905088 3.893310 11 C 2.587322 2.968913 3.522135 2.915288 3.963124 12 C 1.539297 2.181395 2.177450 2.503614 3.393266 13 H 3.373375 3.957909 4.172634 3.515699 4.464957 14 H 3.272931 3.349273 4.190169 3.829486 4.902249 15 H 2.171304 2.431680 2.560555 3.445221 4.291850 16 H 2.163129 3.071825 2.411510 2.873474 3.558599 6 7 8 9 10 6 C 0.000000 7 C 1.499540 0.000000 8 H 2.157506 1.106297 0.000000 9 H 1.084999 2.209811 2.401226 0.000000 10 H 2.127205 1.111204 1.770661 2.788164 0.000000 11 C 2.534239 1.541164 2.174836 3.433043 2.177089 12 C 2.880648 2.600349 3.500959 3.918237 3.086597 13 H 3.024301 2.166841 2.344518 3.722860 3.036680 14 H 3.433904 2.167675 2.639093 4.314156 2.349118 15 H 3.880190 3.400537 4.286658 4.944478 3.644492 16 H 3.319844 3.266938 4.001655 4.228739 3.980195 11 12 13 14 15 11 C 0.000000 12 C 1.541286 0.000000 13 H 1.107862 2.164387 0.000000 14 H 1.107095 2.177717 1.768691 0.000000 15 H 2.178245 1.106041 2.814394 2.289300 0.000000 16 H 2.169784 1.108969 2.256723 2.931074 1.770548 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408963 -0.112058 0.334032 2 1 0 -1.385003 -0.125357 1.444275 3 1 0 -2.471485 -0.225020 0.048266 4 6 0 -0.853679 1.193694 -0.151265 5 1 0 -1.568546 1.945322 -0.466570 6 6 0 0.469575 1.381248 -0.180746 7 6 0 1.395260 0.299796 0.290623 8 1 0 2.423926 0.473097 -0.077760 9 1 0 0.931725 2.300231 -0.525870 10 1 0 1.454529 0.352062 1.399013 11 6 0 0.933193 -1.109661 -0.127844 12 6 0 -0.594175 -1.295536 -0.218180 13 1 0 1.374798 -1.348867 -1.115327 14 1 0 1.354681 -1.847907 0.581382 15 1 0 -0.888226 -2.219892 0.313256 16 1 0 -0.873671 -1.448567 -1.280383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194924 4.5901117 2.5774004 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 146.4509768181 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000017 -0.000101 -0.011121 Ang= 1.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996803 0.001222 0.000651 0.079892 Ang= 9.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.179910229022E-02 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 0.9999 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 -0.000346812 -0.000630876 -0.000019249 2 1 0.000019095 -0.000033774 -0.000123732 3 1 0.000016892 -0.000038719 0.000113819 4 6 -0.000680438 0.000482520 0.000057559 5 1 -0.000099128 0.000079486 -0.000076372 6 6 0.000872705 0.000164136 -0.000399890 7 6 0.000128430 -0.000539605 0.000080635 8 1 0.000098636 0.000055129 0.000021023 9 1 -0.000058543 0.000028882 0.000053643 10 1 0.000132229 -0.000012916 0.000149892 11 6 -0.000589497 -0.000281684 0.000004847 12 6 0.000330365 0.000088542 -0.000100203 13 1 0.000037850 -0.000025524 0.000324598 14 1 -0.000094964 0.000451716 -0.000398969 15 1 0.000091988 0.000223034 -0.000313647 16 1 0.000141191 -0.000010346 0.000626044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872705 RMS 0.000295683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970924 RMS 0.000187411 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 7 6 10 9 12 11 13 15 ITU= 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00005 0.00850 0.01169 0.01321 0.01884 Eigenvalues --- 0.02853 0.02937 0.03594 0.03684 0.04447 Eigenvalues --- 0.04536 0.05476 0.05844 0.07696 0.08382 Eigenvalues --- 0.08598 0.09216 0.09390 0.09997 0.11807 Eigenvalues --- 0.12516 0.15940 0.16025 0.19183 0.20705 Eigenvalues --- 0.21890 0.26459 0.28494 0.29079 0.30928 Eigenvalues --- 0.31116 0.32396 0.32523 0.32775 0.32816 Eigenvalues --- 0.33013 0.33171 0.35273 0.35504 0.37233 Eigenvalues --- 0.46111 0.81011 RFO step: Lambda=-9.84353402D-05 EMin=-5.44769147D-05 Quartic linear search produced a step of -0.10118. Maximum step size ( 0.084) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.07336913 RMS(Int)= 0.00310175 Iteration 2 RMS(Cart)= 0.00376719 RMS(Int)= 0.00082885 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00082885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09869 -0.00012 -0.00002 -0.00091 -0.00093 2.09776 R2 2.09016 -0.00005 -0.00002 0.00035 0.00033 2.09049 R3 2.83386 0.00049 0.00015 -0.00002 0.00059 2.83445 R4 2.90885 -0.00022 -0.00004 -0.00218 -0.00227 2.90658 R5 2.04876 0.00014 0.00002 0.00008 0.00010 2.04886 R6 2.52619 0.00097 0.00015 -0.00113 -0.00024 2.52596 R7 2.83372 0.00041 0.00016 -0.00127 -0.00081 2.83291 R8 2.05035 -0.00003 -0.00007 0.00115 0.00108 2.05143 R9 2.09060 0.00009 0.00001 0.00074 0.00075 2.09135 R10 2.09987 0.00016 0.00002 0.00086 0.00088 2.10075 R11 2.91238 -0.00007 -0.00006 0.00181 0.00118 2.91356 R12 2.91261 -0.00044 -0.00020 -0.00049 -0.00146 2.91115 R13 2.09356 -0.00027 -0.00009 -0.00024 -0.00033 2.09322 R14 2.09211 -0.00060 -0.00024 0.00137 0.00113 2.09324 R15 2.09011 -0.00036 -0.00013 -0.00071 -0.00083 2.08928 R16 2.09565 -0.00064 -0.00026 0.00056 0.00029 2.09594 A1 1.85229 -0.00003 -0.00009 0.00224 0.00194 1.85422 A2 1.90282 0.00007 -0.00018 0.00650 0.00660 1.90942 A3 1.91560 -0.00007 -0.00013 0.00481 0.00489 1.92049 A4 1.94016 0.00003 0.00002 0.00060 0.00123 1.94139 A5 1.91482 0.00008 0.00002 0.00279 0.00339 1.91821 A6 1.93623 -0.00008 0.00033 -0.01593 -0.01708 1.91916 A7 2.04162 0.00006 -0.00004 0.00036 0.00068 2.04230 A8 2.08959 -0.00018 0.00000 0.00063 -0.00010 2.08948 A9 2.15198 0.00012 0.00004 -0.00099 -0.00060 2.15138 A10 2.09779 -0.00009 -0.00014 0.00896 0.00796 2.10576 A11 2.15014 -0.00001 -0.00003 -0.00372 -0.00334 2.14680 A12 2.03520 0.00010 0.00017 -0.00537 -0.00482 2.03038 A13 1.93515 -0.00001 0.00005 -0.00414 -0.00341 1.93174 A14 1.88867 0.00011 0.00022 -0.00792 -0.00686 1.88181 A15 1.97048 -0.00016 -0.00048 0.02065 0.01761 1.98809 A16 1.84957 -0.00008 -0.00008 -0.00273 -0.00318 1.84639 A17 1.90882 0.00013 0.00017 -0.00377 -0.00250 1.90632 A18 1.90694 0.00001 0.00015 -0.00362 -0.00313 1.90380 A19 2.00790 0.00025 -0.00002 0.00394 -0.00020 2.00770 A20 1.89650 -0.00011 -0.00010 0.00274 0.00386 1.90036 A21 1.89838 -0.00012 -0.00001 -0.00435 -0.00308 1.89530 A22 1.89308 0.00004 0.00021 -0.00215 -0.00065 1.89243 A23 1.91177 -0.00006 0.00010 0.00072 0.00199 1.91376 A24 1.84967 -0.00002 -0.00019 -0.00127 -0.00206 1.84761 A25 1.99413 0.00025 0.00032 -0.00870 -0.01182 1.98231 A26 1.90652 -0.00005 -0.00011 0.00575 0.00669 1.91321 A27 1.89263 -0.00005 0.00004 -0.00136 -0.00028 1.89235 A28 1.91355 -0.00010 0.00000 0.00060 0.00184 1.91539 A29 1.89921 -0.00003 -0.00004 0.00428 0.00505 1.90426 A30 1.85239 -0.00003 -0.00026 -0.00001 -0.00079 1.85160 D1 -1.76841 -0.00004 0.00030 -0.00238 -0.00232 -1.77072 D2 1.37559 0.00005 0.00038 0.00168 0.00212 1.37771 D3 0.26755 -0.00002 0.00010 0.00464 0.00480 0.27235 D4 -2.87164 0.00007 0.00018 0.00871 0.00924 -2.86240 D5 2.40329 0.00005 0.00037 -0.00254 -0.00187 2.40142 D6 -0.73590 0.00014 0.00045 0.00153 0.00257 -0.73334 D7 -1.31467 0.00006 -0.00209 0.10037 0.09824 -1.21643 D8 0.83567 0.00006 -0.00195 0.09936 0.09732 0.93299 D9 2.84719 -0.00003 -0.00229 0.10167 0.09981 2.94700 D10 2.93967 0.00009 -0.00193 0.09328 0.09106 3.03073 D11 -1.19318 0.00009 -0.00179 0.09227 0.09014 -1.10303 D12 0.81834 0.00001 -0.00213 0.09458 0.09264 0.91098 D13 0.78927 0.00005 -0.00219 0.10139 0.09868 0.88795 D14 2.93961 0.00005 -0.00205 0.10039 0.09776 3.03737 D15 -1.33206 -0.00004 -0.00239 0.10270 0.10025 -1.23181 D16 -0.01771 -0.00006 0.00005 -0.02191 -0.02192 -0.03963 D17 3.13555 -0.00006 0.00015 -0.00845 -0.00874 3.12681 D18 3.12644 0.00003 0.00014 -0.01757 -0.01719 3.10925 D19 -0.00348 0.00004 0.00023 -0.00411 -0.00401 -0.00749 D20 2.83739 -0.00001 0.00094 -0.04230 -0.04204 2.79535 D21 -1.42436 -0.00005 0.00099 -0.05249 -0.05166 -1.47602 D22 0.68854 -0.00005 0.00103 -0.04934 -0.04914 0.63940 D23 -0.31513 -0.00002 0.00085 -0.05490 -0.05437 -0.36950 D24 1.70631 -0.00005 0.00091 -0.06508 -0.06399 1.64232 D25 -2.46398 -0.00006 0.00094 -0.06193 -0.06147 -2.52545 D26 -0.55817 -0.00009 -0.00282 0.14922 0.14640 -0.41177 D27 1.56746 0.00005 -0.00264 0.15121 0.14835 1.71581 D28 -2.70968 -0.00009 -0.00292 0.14886 0.14632 -2.56336 D29 -2.72158 -0.00005 -0.00267 0.14278 0.14013 -2.58145 D30 -0.59595 0.00009 -0.00249 0.14477 0.14208 -0.45386 D31 1.41010 -0.00005 -0.00277 0.14242 0.14006 1.55016 D32 1.54432 -0.00004 -0.00275 0.15016 0.14704 1.69136 D33 -2.61323 0.00010 -0.00257 0.15215 0.14899 -2.46424 D34 -0.60718 -0.00004 -0.00285 0.14980 0.14696 -0.46022 D35 -0.15783 -0.00001 0.00335 -0.17233 -0.16886 -0.32669 D36 -2.30436 -0.00004 0.00326 -0.17408 -0.17056 -2.47491 D37 1.95988 0.00007 0.00359 -0.17679 -0.17347 1.78640 D38 -2.28531 -0.00007 0.00333 -0.17695 -0.17325 -2.45856 D39 1.85135 -0.00010 0.00325 -0.17870 -0.17494 1.67641 D40 -0.16761 0.00001 0.00358 -0.18141 -0.17786 -0.34546 D41 1.98654 -0.00003 0.00339 -0.17465 -0.17150 1.81503 D42 -0.15999 -0.00006 0.00331 -0.17640 -0.17320 -0.33319 D43 -2.17894 0.00005 0.00364 -0.17911 -0.17612 -2.35506 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.268813 0.001800 NO RMS Displacement 0.073323 0.001200 NO Predicted change in Energy=-5.217940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412936 0.073158 0.347884 2 1 0 -1.368552 0.024075 1.455998 3 1 0 -2.486216 0.111929 0.082683 4 6 0 -0.691664 1.300007 -0.125805 5 1 0 -1.300924 2.151004 -0.408850 6 6 0 0.643507 1.300684 -0.189282 7 6 0 1.430412 0.104978 0.256151 8 1 0 2.448030 0.122754 -0.178486 9 1 0 1.218527 2.153534 -0.536362 10 1 0 1.570056 0.180247 1.356445 11 6 0 0.760110 -1.243224 -0.075751 12 6 0 -0.767987 -1.183200 -0.261498 13 1 0 1.209942 -1.648477 -1.003323 14 1 0 1.009989 -1.968145 0.723646 15 1 0 -1.232868 -2.087195 0.173274 16 1 0 -1.003206 -1.207480 -1.345121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110089 0.000000 3 H 1.106238 1.772819 0.000000 4 C 1.499925 2.142027 2.162271 0.000000 5 H 2.214191 2.829498 2.409222 1.084209 0.000000 6 C 2.454451 2.895696 3.358909 1.336679 2.133558 7 C 2.845006 3.046371 3.920474 2.465196 3.476874 8 H 3.896997 4.153019 4.941165 3.353562 4.268668 9 H 3.469071 3.898342 4.275101 2.132110 2.522677 10 H 3.150700 2.944438 4.252114 2.926825 3.904188 11 C 2.575744 2.912645 3.521387 2.928852 3.984922 12 C 1.538096 2.183572 2.179020 2.488082 3.379742 13 H 3.416033 3.936283 4.235566 3.616587 4.592811 14 H 3.190404 3.187904 4.118372 3.781270 4.856980 15 H 2.174865 2.474117 2.532831 3.443180 4.278532 16 H 2.161985 3.081635 2.445155 2.805580 3.499237 6 7 8 9 10 6 C 0.000000 7 C 1.499114 0.000000 8 H 2.154980 1.106694 0.000000 9 H 1.085572 2.206706 2.400796 0.000000 10 H 2.122061 1.111672 1.769225 2.756838 0.000000 11 C 2.549108 1.541789 2.173827 3.458363 2.175654 12 C 2.857833 2.600062 3.472056 3.893017 3.153280 13 H 3.111441 2.170135 2.313110 3.830590 3.007062 14 H 3.413647 2.166367 2.693262 4.315014 2.308613 15 H 3.889724 3.450443 4.307740 4.949414 3.794413 16 H 3.215356 3.195171 3.878349 4.109331 3.980694 11 12 13 14 15 11 C 0.000000 12 C 1.540514 0.000000 13 H 1.107686 2.163098 0.000000 14 H 1.107694 2.178955 1.767652 0.000000 15 H 2.178591 1.105599 2.746667 2.312464 0.000000 16 H 2.172984 1.109124 2.282396 2.985191 1.769793 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385167 -0.272788 0.345198 2 1 0 -1.331678 -0.309887 1.453376 3 1 0 -2.434952 -0.497642 0.078451 4 6 0 -0.985241 1.093379 -0.127480 5 1 0 -1.783759 1.769586 -0.411422 6 6 0 0.309291 1.420652 -0.189034 7 6 0 1.364148 0.453608 0.257559 8 1 0 2.347112 0.719906 -0.175612 9 1 0 0.658713 2.388364 -0.535305 10 1 0 1.479595 0.560385 1.358052 11 6 0 1.044458 -1.017491 -0.075277 12 6 0 -0.451638 -1.333017 -0.263226 13 1 0 1.581054 -1.300094 -1.002191 14 1 0 1.462948 -1.659531 0.724497 15 1 0 -0.681880 -2.323408 0.170898 16 1 0 -0.672253 -1.413739 -1.347186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379973 4.5779189 2.5771822 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 146.4634874189 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998553 -0.000497 -0.000184 -0.053777 Ang= -6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188444432459E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9999 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 -0.000620074 -0.000395162 -0.000361209 2 1 0.000021917 -0.000025599 -0.000238722 3 1 0.000194855 -0.000043321 0.000223715 4 6 -0.000891308 0.000772983 0.000462662 5 1 -0.000101389 -0.000014226 -0.000228892 6 6 0.000791136 0.000434520 -0.000074268 7 6 0.000814132 -0.000550268 -0.000119884 8 1 0.000069655 0.000178711 -0.000108848 9 1 -0.000044789 -0.000008669 0.000003188 10 1 0.000161543 -0.000027253 0.000164334 11 6 -0.000904782 -0.000514957 0.000036313 12 6 0.000461718 -0.000404702 0.000024194 13 1 -0.000014918 0.000013186 0.000331490 14 1 -0.000465430 0.000486527 -0.000533695 15 1 0.000210426 0.000161367 -0.000113682 16 1 0.000317309 -0.000063137 0.000533305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904782 RMS 0.000386658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001223717 RMS 0.000253954 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -8.53D-05 DEPred=-5.22D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 7.51D-01 DXNew= 1.4110D-01 2.2516D+00 Trust test= 1.64D+00 RLast= 7.51D-01 DXMaxT set to 1.41D-01 ITU= 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Eigenvalues --- -0.16732 -0.00018 0.00634 0.01295 0.01855 Eigenvalues --- 0.02353 0.02775 0.02950 0.03515 0.03969 Eigenvalues --- 0.04484 0.05313 0.05446 0.06619 0.07946 Eigenvalues --- 0.08437 0.09101 0.09442 0.09826 0.10732 Eigenvalues --- 0.11811 0.12546 0.15995 0.16176 0.19267 Eigenvalues --- 0.20576 0.21995 0.26483 0.28145 0.30760 Eigenvalues --- 0.31029 0.32367 0.32439 0.32749 0.32791 Eigenvalues --- 0.32983 0.33057 0.34689 0.35454 0.36717 Eigenvalues --- 0.42711 0.69834 Use linear search instead of GDIIS. RFO step: Lambda=-1.67320574D-01 EMin=-1.67320489D-01 I= 1 Eig= -1.67D-01 Dot1= -4.25D-05 I= 1 Stepn= -3.53D-01 RXN= 3.53D-01 EDone=F I= 2 Eig= -1.79D-04 Dot1= 3.68D-05 I= 2 Stepn= 1.76D-01 RXN= 3.94D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 7.93D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.94D-01 in eigenvector direction(s). Step.Grad= -1.42D-05. Skip linear search -- no minimum in search direction. Maximum step size ( 0.141) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.04645357 RMS(Int)= 0.00111690 Iteration 2 RMS(Cart)= 0.00133054 RMS(Int)= 0.00030795 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00030795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09776 -0.00024 0.00000 -0.00030 -0.00030 2.09746 R2 2.09049 -0.00024 0.00000 -0.05033 -0.05033 2.04015 R3 2.83445 0.00057 0.00000 -0.00147 -0.00172 2.83273 R4 2.90658 0.00010 0.00000 -0.04354 -0.04364 2.86294 R5 2.04886 0.00011 0.00000 0.00332 0.00332 2.05218 R6 2.52596 0.00122 0.00000 0.11569 0.11570 2.64166 R7 2.83291 0.00070 0.00000 -0.03566 -0.03539 2.79752 R8 2.05143 -0.00003 0.00000 0.02800 0.02800 2.07943 R9 2.09135 0.00011 0.00000 0.03898 0.03898 2.13032 R10 2.10075 0.00018 0.00000 0.01800 0.01800 2.11876 R11 2.91356 0.00039 0.00000 -0.06792 -0.06778 2.84578 R12 2.91115 -0.00084 0.00000 -0.04487 -0.04493 2.86622 R13 2.09322 -0.00029 0.00000 0.06468 0.06468 2.15791 R14 2.09324 -0.00081 0.00000 0.00742 0.00742 2.10065 R15 2.08928 -0.00027 0.00000 0.15109 0.15109 2.24037 R16 2.09594 -0.00059 0.00000 0.08621 0.08621 2.18215 A1 1.85422 -0.00002 0.00000 -0.01407 -0.01444 1.83978 A2 1.90942 -0.00003 0.00000 0.03176 0.03176 1.94117 A3 1.92049 -0.00016 0.00000 0.00459 0.00467 1.92516 A4 1.94139 0.00002 0.00000 0.01351 0.01351 1.95491 A5 1.91821 0.00008 0.00000 -0.02351 -0.02324 1.89497 A6 1.91916 0.00012 0.00000 -0.01179 -0.01246 1.90670 A7 2.04230 0.00008 0.00000 0.01812 0.01827 2.06057 A8 2.08948 -0.00024 0.00000 -0.03132 -0.03213 2.05735 A9 2.15138 0.00016 0.00000 0.01299 0.01314 2.16452 A10 2.10576 -0.00006 0.00000 -0.02705 -0.02719 2.07857 A11 2.14680 0.00000 0.00000 0.04792 0.04793 2.19473 A12 2.03038 0.00006 0.00000 -0.02052 -0.02051 2.00987 A13 1.93174 -0.00001 0.00000 -0.00985 -0.00992 1.92182 A14 1.88181 0.00007 0.00000 0.00354 0.00375 1.88556 A15 1.98809 -0.00025 0.00000 0.00797 0.00780 1.99589 A16 1.84639 -0.00006 0.00000 0.02158 0.02157 1.86796 A17 1.90632 0.00028 0.00000 -0.00155 -0.00136 1.90496 A18 1.90380 -0.00003 0.00000 -0.02079 -0.02085 1.88296 A19 2.00770 0.00044 0.00000 0.02478 0.02443 2.03213 A20 1.90036 -0.00012 0.00000 0.00215 0.00235 1.90271 A21 1.89530 -0.00003 0.00000 0.03501 0.03567 1.93097 A22 1.89243 -0.00009 0.00000 -0.02255 -0.02254 1.86989 A23 1.91376 -0.00029 0.00000 -0.05209 -0.05250 1.86126 A24 1.84761 0.00006 0.00000 0.01207 0.01085 1.85846 A25 1.98231 0.00023 0.00000 -0.01847 -0.01961 1.96269 A26 1.91321 0.00002 0.00000 -0.01393 -0.01436 1.89886 A27 1.89235 0.00004 0.00000 0.02852 0.02891 1.92126 A28 1.91539 -0.00014 0.00000 -0.01408 -0.01421 1.90118 A29 1.90426 -0.00020 0.00000 -0.00771 -0.00734 1.89692 A30 1.85160 0.00005 0.00000 0.02963 0.02953 1.88113 D1 -1.77072 -0.00009 0.00000 -0.05300 -0.05319 -1.82391 D2 1.37771 0.00013 0.00000 -0.02005 -0.02013 1.35757 D3 0.27235 -0.00013 0.00000 -0.04266 -0.04247 0.22988 D4 -2.86240 0.00009 0.00000 -0.00971 -0.00942 -2.87182 D5 2.40142 0.00006 0.00000 -0.07142 -0.07135 2.33007 D6 -0.73334 0.00028 0.00000 -0.03847 -0.03829 -0.77163 D7 -1.21643 -0.00001 0.00000 0.04598 0.04584 -1.17058 D8 0.93299 -0.00002 0.00000 0.00401 0.00410 0.93709 D9 2.94700 0.00007 0.00000 0.04755 0.04777 2.99477 D10 3.03073 0.00007 0.00000 0.07426 0.07404 3.10478 D11 -1.10303 0.00006 0.00000 0.03229 0.03230 -1.07073 D12 0.91098 0.00014 0.00000 0.07583 0.07597 0.98695 D13 0.88795 -0.00009 0.00000 0.08079 0.08028 0.96824 D14 3.03737 -0.00009 0.00000 0.03882 0.03854 3.07591 D15 -1.23181 -0.00001 0.00000 0.08235 0.08221 -1.14959 D16 -0.03963 -0.00006 0.00000 0.00383 0.00406 -0.03557 D17 3.12681 -0.00017 0.00000 -0.01370 -0.01404 3.11277 D18 3.10925 0.00018 0.00000 0.03894 0.03925 -3.13468 D19 -0.00749 0.00006 0.00000 0.02140 0.02115 0.01366 D20 2.79535 -0.00007 0.00000 -0.00393 -0.00398 2.79137 D21 -1.47602 -0.00011 0.00000 0.01861 0.01860 -1.45743 D22 0.63940 -0.00026 0.00000 -0.00012 -0.00020 0.63920 D23 -0.36950 0.00003 0.00000 0.01344 0.01322 -0.35627 D24 1.64232 0.00000 0.00000 0.03598 0.03580 1.67812 D25 -2.52545 -0.00015 0.00000 0.01725 0.01701 -2.50844 D26 -0.41177 0.00007 0.00000 0.01893 0.01882 -0.39296 D27 1.71581 0.00016 0.00000 0.00836 0.00815 1.72396 D28 -2.56336 0.00016 0.00000 0.04240 0.04222 -2.52114 D29 -2.58145 0.00003 0.00000 0.02728 0.02726 -2.55419 D30 -0.45386 0.00013 0.00000 0.01671 0.01660 -0.43726 D31 1.55016 0.00013 0.00000 0.05075 0.05066 1.60082 D32 1.69136 -0.00003 0.00000 0.01380 0.01376 1.70512 D33 -2.46424 0.00007 0.00000 0.00323 0.00310 -2.46114 D34 -0.46022 0.00007 0.00000 0.03727 0.03716 -0.42306 D35 -0.32669 0.00004 0.00000 -0.07188 -0.07184 -0.39853 D36 -2.47491 -0.00004 0.00000 -0.02994 -0.02996 -2.50487 D37 1.78640 0.00010 0.00000 -0.05327 -0.05326 1.73314 D38 -2.45856 -0.00004 0.00000 -0.07453 -0.07419 -2.53274 D39 1.67641 -0.00012 0.00000 -0.03259 -0.03230 1.64411 D40 -0.34546 0.00001 0.00000 -0.05592 -0.05560 -0.40107 D41 1.81503 0.00009 0.00000 -0.04856 -0.04913 1.76590 D42 -0.33319 0.00001 0.00000 -0.00662 -0.00725 -0.34043 D43 -2.35506 0.00015 0.00000 -0.02995 -0.03055 -2.38561 Item Value Threshold Converged? Maximum Force 0.001224 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.169934 0.001800 NO RMS Displacement 0.046671 0.001200 NO Predicted change in Energy=-1.081971D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397583 0.061254 0.372475 2 1 0 -1.332546 -0.016103 1.477795 3 1 0 -2.453151 0.054812 0.146031 4 6 0 -0.723927 1.304533 -0.125009 5 1 0 -1.350315 2.133661 -0.440455 6 6 0 0.671976 1.306329 -0.199833 7 6 0 1.418652 0.111119 0.253475 8 1 0 2.453561 0.107992 -0.193516 9 1 0 1.294972 2.135198 -0.568217 10 1 0 1.541665 0.179893 1.365781 11 6 0 0.742587 -1.198212 -0.056991 12 6 0 -0.757162 -1.148017 -0.277727 13 1 0 1.206960 -1.642094 -1.001076 14 1 0 0.920063 -1.933582 0.757520 15 1 0 -1.245603 -2.128765 0.175149 16 1 0 -0.963931 -1.143370 -1.413798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109930 0.000000 3 H 1.079603 1.741947 0.000000 4 C 1.499015 2.164135 2.150693 0.000000 5 H 2.226647 2.881229 2.425247 1.085966 0.000000 6 C 2.482100 2.929397 3.384129 1.397907 2.198189 7 C 2.819189 3.014006 3.873702 2.481558 3.498485 8 H 3.892793 4.140445 4.918734 3.396003 4.316688 9 H 3.526471 3.964608 4.345870 2.227642 2.648372 10 H 3.104820 2.883063 4.178755 2.936014 3.929790 11 C 2.520123 2.838860 3.438608 2.901555 3.953310 12 C 1.515005 2.166600 2.121968 2.457525 3.338821 13 H 3.401717 3.903554 4.194252 3.630210 4.594592 14 H 3.082063 3.044629 3.963105 3.737238 4.809597 15 H 2.204137 2.483503 2.495402 3.485653 4.307924 16 H 2.197714 3.125367 2.467080 2.776834 3.440294 6 7 8 9 10 6 C 0.000000 7 C 1.480386 0.000000 8 H 2.147114 1.127319 0.000000 9 H 1.100389 2.188007 2.364804 0.000000 10 H 2.115743 1.121199 1.807797 2.761237 0.000000 11 C 2.509605 1.505921 2.156905 3.417324 2.135879 12 C 2.841182 2.569390 3.448680 3.882672 3.122350 13 H 3.101837 2.166210 2.295423 3.803031 3.005607 14 H 3.387491 2.164128 2.724722 4.295708 2.285420 15 H 3.951909 3.481589 4.338526 5.018814 3.810035 16 H 3.186052 3.167056 3.838522 4.070216 3.969269 11 12 13 14 15 11 C 0.000000 12 C 1.516736 0.000000 13 H 1.141915 2.150609 0.000000 14 H 1.111618 2.121775 1.805529 0.000000 15 H 2.207423 1.185554 2.763226 2.251080 0.000000 16 H 2.180857 1.154743 2.265355 2.981357 1.890792 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385754 0.178081 0.359041 2 1 0 -1.338216 0.085965 1.464121 3 1 0 -2.435331 0.270618 0.123740 4 6 0 -0.596169 1.358187 -0.121533 5 1 0 -1.140799 2.243983 -0.434686 6 6 0 0.794617 1.232203 -0.184676 7 6 0 1.424116 -0.030311 0.264022 8 1 0 2.458405 -0.124927 -0.174319 9 1 0 1.494494 2.003266 -0.540332 10 1 0 1.542748 0.017691 1.377894 11 6 0 0.633454 -1.269308 -0.063910 12 6 0 -0.853253 -1.079569 -0.296702 13 1 0 1.063687 -1.746225 -1.008060 14 1 0 0.735140 -2.024570 0.745370 15 1 0 -1.433879 -2.014933 0.143189 16 1 0 -1.048318 -1.046564 -1.434371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6805300 4.6014921 2.6172779 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 146.5630879151 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985744 -0.004790 0.002441 0.168167 Ang= -19.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103965250006E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 1.0005 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 0.002009152 0.006905581 0.001159446 2 1 0.002019043 0.002152683 0.000437822 3 1 -0.015160678 0.003445388 -0.002022072 4 6 0.065348056 0.004756180 -0.003755078 5 1 0.004762494 -0.002391375 0.001817225 6 6 -0.064609357 0.013153900 -0.001960455 7 6 0.019861888 0.006490290 0.007661800 8 1 -0.006523332 0.000577269 0.005373971 9 1 -0.011810530 -0.004322020 0.002819053 10 1 0.002761575 0.001914789 -0.002788057 11 6 0.004501050 -0.031525813 -0.015895549 12 6 -0.018861271 -0.033368441 -0.010946996 13 1 -0.003712663 0.004191916 0.013000873 14 1 0.005380642 0.001222036 -0.001177120 15 1 0.013205345 0.028030526 -0.016694413 16 1 0.000828588 -0.001232909 0.022969549 ------------------------------------------------------------------- Cartesian Forces: Max 0.065348056 RMS 0.017444393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064866189 RMS 0.009753792 Search for a local minimum. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 17 16 ITU= 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99695. Iteration 1 RMS(Cart)= 0.04669771 RMS(Int)= 0.00107464 Iteration 2 RMS(Cart)= 0.00131816 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09746 0.00040 0.00030 0.00000 0.00030 2.09776 R2 2.04015 0.01523 0.05018 0.00000 0.05018 2.09033 R3 2.83273 0.00193 0.00171 0.00000 0.00172 2.83444 R4 2.86294 0.01320 0.04350 0.00000 0.04350 2.90645 R5 2.05218 -0.00510 -0.00331 0.00000 -0.00331 2.04887 R6 2.64166 -0.06487 -0.11535 0.00000 -0.11535 2.52631 R7 2.79752 0.01569 0.03528 0.00000 0.03528 2.83281 R8 2.07943 -0.01089 -0.02792 0.00000 -0.02792 2.05152 R9 2.13032 -0.00812 -0.03886 0.00000 -0.03886 2.09147 R10 2.11876 -0.00235 -0.01795 0.00000 -0.01795 2.10081 R11 2.84578 0.02087 0.06757 0.00000 0.06757 2.91335 R12 2.86622 0.01115 0.04480 0.00000 0.04480 2.91101 R13 2.15791 -0.01389 -0.06449 0.00000 -0.06449 2.09342 R14 2.10065 -0.00081 -0.00739 0.00000 -0.00739 2.09326 R15 2.24037 -0.03501 -0.15063 0.00000 -0.15063 2.08974 R16 2.18215 -0.02275 -0.08595 0.00000 -0.08595 2.09620 A1 1.83978 0.00017 0.01440 0.00000 0.01440 1.85418 A2 1.94117 -0.00304 -0.03166 0.00000 -0.03166 1.90951 A3 1.92516 0.00139 -0.00466 0.00000 -0.00466 1.92050 A4 1.95491 -0.00076 -0.01347 0.00000 -0.01347 1.94143 A5 1.89497 0.00199 0.02317 0.00000 0.02317 1.91814 A6 1.90670 0.00040 0.01242 0.00000 0.01242 1.91912 A7 2.06057 -0.00210 -0.01821 0.00000 -0.01821 2.04236 A8 2.05735 0.00867 0.03203 0.00000 0.03204 2.08939 A9 2.16452 -0.00650 -0.01310 0.00000 -0.01310 2.15142 A10 2.07857 0.00883 0.02711 0.00000 0.02711 2.10567 A11 2.19473 -0.01158 -0.04779 0.00000 -0.04779 2.14695 A12 2.00987 0.00274 0.02045 0.00000 0.02045 2.03032 A13 1.92182 0.00216 0.00989 0.00000 0.00989 1.93171 A14 1.88556 -0.00271 -0.00374 0.00000 -0.00374 1.88182 A15 1.99589 -0.00080 -0.00777 0.00000 -0.00777 1.98811 A16 1.86796 -0.00193 -0.02150 0.00000 -0.02150 1.84646 A17 1.90496 -0.00046 0.00136 0.00000 0.00136 1.90632 A18 1.88296 0.00366 0.02078 0.00000 0.02078 1.90374 A19 2.03213 -0.01330 -0.02435 0.00000 -0.02435 2.00778 A20 1.90271 0.00460 -0.00234 0.00000 -0.00234 1.90037 A21 1.93097 -0.00046 -0.03556 0.00000 -0.03556 1.89541 A22 1.86989 0.00296 0.02247 0.00000 0.02247 1.89236 A23 1.86126 0.01009 0.05234 0.00000 0.05234 1.91360 A24 1.85846 -0.00316 -0.01082 0.00000 -0.01082 1.84764 A25 1.96269 -0.00188 0.01955 0.00000 0.01956 1.98225 A26 1.89886 0.00257 0.01431 0.00000 0.01432 1.91317 A27 1.92126 -0.00204 -0.02882 0.00000 -0.02882 1.89243 A28 1.90118 0.00185 0.01416 0.00000 0.01416 1.91535 A29 1.89692 0.00160 0.00732 0.00000 0.00732 1.90423 A30 1.88113 -0.00211 -0.02944 0.00000 -0.02944 1.85169 D1 -1.82391 0.00032 0.05303 0.00000 0.05303 -1.77089 D2 1.35757 -0.00125 0.02007 0.00000 0.02007 1.37764 D3 0.22988 -0.00197 0.04234 0.00000 0.04234 0.27222 D4 -2.87182 -0.00354 0.00939 0.00000 0.00939 -2.86243 D5 2.33007 0.00030 0.07113 0.00000 0.07113 2.40120 D6 -0.77163 -0.00127 0.03817 0.00000 0.03817 -0.73346 D7 -1.17058 -0.00038 -0.04570 0.00000 -0.04570 -1.21629 D8 0.93709 0.00251 -0.00409 0.00000 -0.00409 0.93300 D9 2.99477 0.00030 -0.04763 0.00000 -0.04763 2.94715 D10 3.10478 -0.00246 -0.07382 0.00000 -0.07382 3.03096 D11 -1.07073 0.00043 -0.03220 0.00000 -0.03220 -1.10294 D12 0.98695 -0.00178 -0.07574 0.00000 -0.07574 0.91121 D13 0.96824 -0.00301 -0.08004 0.00000 -0.08004 0.88820 D14 3.07591 -0.00013 -0.03842 0.00000 -0.03842 3.03749 D15 -1.14959 -0.00234 -0.08196 0.00000 -0.08196 -1.23155 D16 -0.03557 -0.00086 -0.00405 0.00000 -0.00405 -0.03962 D17 3.11277 0.00146 0.01400 0.00000 0.01400 3.12677 D18 -3.13468 -0.00267 -0.03913 0.00000 -0.03913 3.10937 D19 0.01366 -0.00035 -0.02109 0.00000 -0.02109 -0.00743 D20 2.79137 0.00335 0.00397 0.00000 0.00397 2.79534 D21 -1.45743 0.00066 -0.01854 0.00000 -0.01854 -1.47596 D22 0.63920 0.00286 0.00020 0.00000 0.00020 0.63940 D23 -0.35627 0.00121 -0.01318 0.00000 -0.01318 -0.36946 D24 1.67812 -0.00148 -0.03569 0.00000 -0.03569 1.64243 D25 -2.50844 0.00072 -0.01695 0.00000 -0.01695 -2.52540 D26 -0.39296 0.00426 -0.01876 0.00000 -0.01876 -0.41172 D27 1.72396 0.00243 -0.00813 0.00000 -0.00813 1.71584 D28 -2.52114 0.00106 -0.04209 0.00000 -0.04209 -2.56323 D29 -2.55419 0.00237 -0.02718 0.00000 -0.02718 -2.58137 D30 -0.43726 0.00054 -0.01655 0.00000 -0.01655 -0.45381 D31 1.60082 -0.00083 -0.05051 0.00000 -0.05051 1.55031 D32 1.70512 0.00291 -0.01372 0.00000 -0.01372 1.69140 D33 -2.46114 0.00108 -0.00309 0.00000 -0.00309 -2.46423 D34 -0.42306 -0.00029 -0.03705 0.00000 -0.03705 -0.46011 D35 -0.39853 0.00317 0.07162 0.00000 0.07162 -0.32691 D36 -2.50487 -0.00013 0.02987 0.00000 0.02987 -2.47500 D37 1.73314 0.00046 0.05310 0.00000 0.05310 1.78624 D38 -2.53274 0.00386 0.07396 0.00000 0.07396 -2.45878 D39 1.64411 0.00056 0.03220 0.00000 0.03220 1.67631 D40 -0.40107 0.00116 0.05543 0.00000 0.05543 -0.34564 D41 1.76590 0.00139 0.04898 0.00000 0.04898 1.81489 D42 -0.34043 -0.00191 0.00722 0.00000 0.00723 -0.33321 D43 -2.38561 -0.00131 0.03046 0.00000 0.03046 -2.35515 Item Value Threshold Converged? Maximum Force 0.064866 0.000450 NO RMS Force 0.009754 0.000300 NO Maximum Displacement 0.169425 0.001800 NO RMS Displacement 0.046530 0.001200 NO Predicted change in Energy=-3.156910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412893 0.073121 0.347959 2 1 0 -1.368448 0.023952 1.456067 3 1 0 -2.486123 0.111754 0.082879 4 6 0 -0.691761 1.300022 -0.125803 5 1 0 -1.301073 2.150956 -0.408948 6 6 0 0.643596 1.300702 -0.189314 7 6 0 1.430378 0.104997 0.256142 8 1 0 2.448049 0.122710 -0.178534 9 1 0 1.218762 2.153484 -0.536461 10 1 0 1.569973 0.180245 1.356473 11 6 0 0.760057 -1.243088 -0.075693 12 6 0 -0.767954 -1.183095 -0.261549 13 1 0 1.209935 -1.648456 -1.003317 14 1 0 1.009719 -1.968044 0.723757 15 1 0 -1.232910 -2.087322 0.173279 16 1 0 -1.003089 -1.207290 -1.345335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110088 0.000000 3 H 1.106157 1.772725 0.000000 4 C 1.499922 2.142096 2.162236 0.000000 5 H 2.214229 2.829659 2.409270 1.084215 0.000000 6 C 2.454539 2.895806 3.358992 1.336866 2.133754 7 C 2.844931 3.046279 3.920337 2.465246 3.476941 8 H 3.896989 4.152989 4.941104 3.353692 4.268816 9 H 3.469253 3.898555 4.275326 2.132401 2.523060 10 H 3.150566 2.944260 4.251899 2.926855 3.904269 11 C 2.575577 2.912424 3.521140 2.928770 3.984828 12 C 1.538026 2.183520 2.178845 2.487991 3.379620 13 H 3.415992 3.936188 4.235446 3.616628 4.592817 14 H 3.190083 3.187476 4.117911 3.781143 4.856845 15 H 2.174954 2.474145 2.532716 3.443311 4.278626 16 H 2.162091 3.081768 2.445212 2.805494 3.499061 6 7 8 9 10 6 C 0.000000 7 C 1.499056 0.000000 8 H 2.154956 1.106756 0.000000 9 H 1.085617 2.206649 2.400688 0.000000 10 H 2.122041 1.111701 1.769342 2.756850 0.000000 11 C 2.548988 1.541680 2.173775 3.458239 2.175532 12 C 2.857785 2.599971 3.471987 3.892990 3.153188 13 H 3.111411 2.170122 2.313055 3.830507 3.007056 14 H 3.413568 2.166360 2.693357 4.314955 2.308541 15 H 3.889918 3.450541 4.307839 4.949633 3.794465 16 H 3.215273 3.195088 3.878231 4.109221 3.980662 11 12 13 14 15 11 C 0.000000 12 C 1.540442 0.000000 13 H 1.107791 2.163060 0.000000 14 H 1.107706 2.178784 1.767769 0.000000 15 H 2.178678 1.105843 2.746721 2.312281 0.000000 16 H 2.173006 1.109263 2.282341 2.985178 1.770159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385483 -0.270957 0.345241 2 1 0 -1.331980 -0.308235 1.453413 3 1 0 -2.435490 -0.494491 0.078593 4 6 0 -0.983834 1.094692 -0.127462 5 1 0 -1.781458 1.771924 -0.411494 6 6 0 0.311324 1.420247 -0.189023 7 6 0 1.364734 0.451719 0.257578 8 1 0 2.348133 0.716641 -0.175610 9 1 0 0.662231 2.387461 -0.535325 10 1 0 1.480269 0.558273 1.358112 11 6 0 1.042993 -1.018822 -0.075241 12 6 0 -0.453440 -1.332307 -0.263329 13 1 0 1.579288 -1.302229 -1.002208 14 1 0 1.460392 -1.661544 0.724571 15 1 0 -0.685056 -2.322640 0.170816 16 1 0 -0.674089 -1.412591 -1.347457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6379920 4.5781143 2.5773000 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 146.4636612927 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000005 0.000681 Ang= -0.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985858 0.004774 -0.002437 -0.167496 Ang= 19.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188456497767E-02 A.U. after 5 cycles NFock= 4 Conv=0.52D-08 -V/T= 0.9999 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 -0.000610359 -0.000376062 -0.000357785 2 1 0.000028214 -0.000018921 -0.000237021 3 1 0.000150454 -0.000031328 0.000215575 4 6 -0.000651773 0.000785907 0.000448890 5 1 -0.000085662 -0.000022405 -0.000222572 6 6 0.000553905 0.000473058 -0.000078530 7 6 0.000869328 -0.000531266 -0.000097523 8 1 0.000048735 0.000179485 -0.000091692 9 1 -0.000082418 -0.000024597 0.000012087 10 1 0.000169234 -0.000021466 0.000154606 11 6 -0.000887509 -0.000604312 -0.000013579 12 6 0.000396425 -0.000512408 -0.000002902 13 1 -0.000026754 0.000025576 0.000372412 14 1 -0.000448430 0.000489598 -0.000537206 15 1 0.000255272 0.000254590 -0.000171333 16 1 0.000321338 -0.000065450 0.000606573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887509 RMS 0.000377369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983767 RMS 0.000244986 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 17 16 18 ITU= 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00019 0.00593 0.01225 0.01494 0.01944 Eigenvalues --- 0.02768 0.02988 0.03444 0.03723 0.04222 Eigenvalues --- 0.04556 0.05440 0.05822 0.07505 0.08252 Eigenvalues --- 0.08512 0.09109 0.09447 0.09959 0.11796 Eigenvalues --- 0.12511 0.15899 0.16059 0.19109 0.20582 Eigenvalues --- 0.21985 0.26207 0.26783 0.28260 0.30911 Eigenvalues --- 0.31166 0.32434 0.32600 0.32773 0.32816 Eigenvalues --- 0.32984 0.33053 0.35389 0.35749 0.42791 Eigenvalues --- 0.45262 0.77390 RFO step: Lambda=-3.52185580D-04 EMin=-1.89202640D-04 Quartic linear search produced a step of -0.00197. Iteration 1 RMS(Cart)= 0.09228251 RMS(Int)= 0.01094125 Iteration 2 RMS(Cart)= 0.00994994 RMS(Int)= 0.00150592 Iteration 3 RMS(Cart)= 0.00010161 RMS(Int)= 0.00150265 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00150265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09776 -0.00023 0.00000 -0.00291 -0.00291 2.09485 R2 2.09033 -0.00020 0.00000 0.00013 0.00013 2.09047 R3 2.83444 0.00057 0.00000 0.00031 0.00143 2.83587 R4 2.90645 0.00014 0.00000 0.00230 0.00269 2.90914 R5 2.04887 0.00009 0.00000 0.00038 0.00038 2.04925 R6 2.52631 0.00098 0.00000 0.00259 0.00378 2.53009 R7 2.83281 0.00074 0.00000 0.00473 0.00489 2.83769 R8 2.05152 -0.00007 0.00000 0.00158 0.00157 2.05309 R9 2.09147 0.00008 0.00000 -0.00131 -0.00131 2.09016 R10 2.10081 0.00017 0.00000 0.00030 0.00030 2.10111 R11 2.91335 0.00045 0.00000 0.00705 0.00567 2.91902 R12 2.91101 -0.00081 0.00000 -0.00888 -0.01017 2.90084 R13 2.09342 -0.00033 0.00000 -0.00532 -0.00532 2.08810 R14 2.09326 -0.00081 0.00000 -0.00197 -0.00197 2.09129 R15 2.08974 -0.00038 0.00000 -0.00766 -0.00766 2.08208 R16 2.09620 -0.00066 0.00000 -0.00286 -0.00286 2.09335 A1 1.85418 -0.00002 0.00000 -0.00421 -0.00438 1.84980 A2 1.90951 -0.00004 0.00000 0.00103 0.00080 1.91031 A3 1.92050 -0.00016 0.00000 -0.00042 -0.00018 1.92032 A4 1.94143 0.00001 0.00000 0.00459 0.00560 1.94703 A5 1.91814 0.00009 0.00000 0.00257 0.00304 1.92119 A6 1.91912 0.00012 0.00000 -0.00355 -0.00482 1.91430 A7 2.04236 0.00007 0.00000 -0.00279 -0.00221 2.04015 A8 2.08939 -0.00022 0.00000 0.00524 0.00345 2.09284 A9 2.15142 0.00014 0.00000 -0.00269 -0.00212 2.14930 A10 2.10567 -0.00003 0.00000 0.02208 0.01950 2.12517 A11 2.14695 -0.00004 0.00000 -0.00935 -0.00819 2.13876 A12 2.03032 0.00007 0.00000 -0.01222 -0.01106 2.01925 A13 1.93171 0.00000 0.00000 -0.01074 -0.00911 1.92260 A14 1.88182 0.00007 0.00000 -0.01359 -0.01166 1.87016 A15 1.98811 -0.00025 0.00000 0.02194 0.01600 2.00412 A16 1.84646 -0.00007 0.00000 0.00110 0.00027 1.84673 A17 1.90632 0.00028 0.00000 0.00532 0.00746 1.91377 A18 1.90374 -0.00002 0.00000 -0.00576 -0.00448 1.89926 A19 2.00778 0.00040 0.00000 0.01195 0.00432 2.01210 A20 1.90037 -0.00010 0.00000 0.00471 0.00684 1.90721 A21 1.89541 -0.00003 0.00000 -0.00059 0.00187 1.89728 A22 1.89236 -0.00008 0.00000 0.00039 0.00275 1.89510 A23 1.91360 -0.00026 0.00000 -0.01436 -0.01219 1.90141 A24 1.84764 0.00005 0.00000 -0.00316 -0.00430 1.84334 A25 1.98225 0.00022 0.00000 -0.01483 -0.01979 1.96246 A26 1.91317 0.00002 0.00000 0.00865 0.00997 1.92314 A27 1.89243 0.00003 0.00000 0.00462 0.00603 1.89847 A28 1.91535 -0.00013 0.00000 -0.00221 -0.00004 1.91531 A29 1.90423 -0.00019 0.00000 -0.00636 -0.00555 1.89868 A30 1.85169 0.00004 0.00000 0.01195 0.01115 1.86284 D1 -1.77089 -0.00009 0.00000 0.00032 0.00005 -1.77083 D2 1.37764 0.00012 0.00000 0.03730 0.03709 1.41474 D3 0.27222 -0.00014 0.00000 -0.00148 -0.00150 0.27072 D4 -2.86243 0.00008 0.00000 0.03550 0.03554 -2.82689 D5 2.40120 0.00006 0.00000 0.00242 0.00279 2.40399 D6 -0.73346 0.00027 0.00000 0.03940 0.03983 -0.69362 D7 -1.21629 -0.00001 0.00000 0.07783 0.07729 -1.13899 D8 0.93300 -0.00001 0.00000 0.07095 0.07065 1.00365 D9 2.94715 0.00007 0.00000 0.09238 0.09293 3.04007 D10 3.03096 0.00006 0.00000 0.08169 0.08093 3.11189 D11 -1.10294 0.00006 0.00000 0.07480 0.07429 -1.02865 D12 0.91121 0.00014 0.00000 0.09624 0.09657 1.00777 D13 0.88820 -0.00009 0.00000 0.07659 0.07510 0.96330 D14 3.03749 -0.00009 0.00000 0.06970 0.06846 3.10595 D15 -1.23155 -0.00001 0.00000 0.09113 0.09074 -1.14082 D16 -0.03962 -0.00006 0.00000 -0.01622 -0.01597 -0.05559 D17 3.12677 -0.00017 0.00000 -0.04190 -0.04215 3.08462 D18 3.10937 0.00017 0.00000 0.02318 0.02348 3.13285 D19 -0.00743 0.00006 0.00000 -0.00250 -0.00269 -0.01012 D20 2.79534 -0.00006 0.00000 -0.10376 -0.10489 2.69044 D21 -1.47596 -0.00011 0.00000 -0.11591 -0.11581 -1.59177 D22 0.63940 -0.00025 0.00000 -0.11878 -0.11962 0.51977 D23 -0.36946 0.00004 0.00000 -0.07973 -0.08040 -0.44986 D24 1.64243 -0.00001 0.00000 -0.09189 -0.09132 1.55111 D25 -2.52540 -0.00015 0.00000 -0.09476 -0.09514 -2.62053 D26 -0.41172 0.00008 0.00000 0.22566 0.22560 -0.18611 D27 1.71584 0.00017 0.00000 0.23804 0.23754 1.95337 D28 -2.56323 0.00016 0.00000 0.23648 0.23708 -2.32614 D29 -2.58137 0.00004 0.00000 0.21973 0.21993 -2.36144 D30 -0.45381 0.00013 0.00000 0.23211 0.23187 -0.22195 D31 1.55031 0.00013 0.00000 0.23056 0.23141 1.78172 D32 1.69140 -0.00002 0.00000 0.21867 0.21800 1.90941 D33 -2.46423 0.00007 0.00000 0.23106 0.22994 -2.23429 D34 -0.46011 0.00007 0.00000 0.22950 0.22949 -0.23062 D35 -0.32691 0.00005 0.00000 -0.20247 -0.20238 -0.52929 D36 -2.47500 -0.00004 0.00000 -0.20152 -0.20133 -2.67633 D37 1.78624 0.00010 0.00000 -0.21103 -0.21153 1.57471 D38 -2.45878 -0.00003 0.00000 -0.21710 -0.21644 -2.67523 D39 1.67631 -0.00012 0.00000 -0.21614 -0.21539 1.46092 D40 -0.34564 0.00002 0.00000 -0.22566 -0.22560 -0.57123 D41 1.81489 0.00009 0.00000 -0.20586 -0.20636 1.60853 D42 -0.33321 0.00001 0.00000 -0.20490 -0.20530 -0.53851 D43 -2.35515 0.00014 0.00000 -0.21442 -0.21551 -2.57066 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.335160 0.001800 NO RMS Displacement 0.099301 0.001200 NO Predicted change in Energy=-2.494091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423237 0.054739 0.347436 2 1 0 -1.385723 -0.039440 1.451338 3 1 0 -2.496272 0.093127 0.081242 4 6 0 -0.705998 1.304340 -0.072203 5 1 0 -1.320581 2.161513 -0.324192 6 6 0 0.629300 1.306899 -0.169842 7 6 0 1.451108 0.105178 0.198164 8 1 0 2.408358 0.113867 -0.355893 9 1 0 1.188094 2.170738 -0.518993 10 1 0 1.721473 0.209065 1.271634 11 6 0 0.743649 -1.252346 -0.008401 12 6 0 -0.759410 -1.169346 -0.308960 13 1 0 1.237623 -1.799569 -0.831510 14 1 0 0.895587 -1.872879 0.895235 15 1 0 -1.256818 -2.094952 0.022371 16 1 0 -0.900931 -1.106286 -1.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108547 0.000000 3 H 1.106227 1.768631 0.000000 4 C 1.500677 2.142182 2.166948 0.000000 5 H 2.213621 2.828594 2.413472 1.084415 0.000000 6 C 2.459348 2.915677 3.362364 1.338866 2.134532 7 C 2.878661 3.104669 3.949130 2.482780 3.490506 8 H 3.896061 4.205310 4.924116 3.346180 4.254274 9 H 3.470908 3.923216 4.272155 2.130223 2.516244 10 H 3.281335 3.122294 4.384045 2.982975 3.951305 11 C 2.555481 2.852403 3.509333 2.939760 4.001900 12 C 1.539450 2.183484 2.182381 2.485564 3.377835 13 H 3.450876 3.897614 4.284552 3.740115 4.742568 14 H 3.064758 2.979115 4.004058 3.687240 4.761799 15 H 2.180489 2.506729 2.515433 3.444928 4.271026 16 H 2.166726 3.088131 2.488989 2.761822 3.467643 6 7 8 9 10 6 C 0.000000 7 C 1.501642 0.000000 8 H 2.150113 1.106066 0.000000 9 H 1.086450 2.202277 2.397158 0.000000 10 H 2.115640 1.111858 1.769100 2.709058 0.000000 11 C 2.566880 1.544681 2.181408 3.489375 2.174937 12 C 2.842474 2.601533 3.418126 3.872085 3.248549 13 H 3.233884 2.175745 2.293048 3.982895 2.948209 14 H 3.363969 2.169614 2.793019 4.293768 2.271179 15 H 3.894480 3.493471 4.295983 4.946390 3.967287 16 H 3.113313 3.093947 3.680016 3.986148 3.971892 11 12 13 14 15 11 C 0.000000 12 C 1.535060 0.000000 13 H 1.104976 2.158327 0.000000 14 H 1.106665 2.164269 1.761820 0.000000 15 H 2.170898 1.101790 2.653035 2.333250 0.000000 16 H 2.163045 1.107752 2.320321 3.018280 1.773091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386600 -0.304635 0.335640 2 1 0 -1.333108 -0.382365 1.440164 3 1 0 -2.432500 -0.541229 0.063881 4 6 0 -1.008036 1.084794 -0.086505 5 1 0 -1.818782 1.756681 -0.345767 6 6 0 0.283316 1.426406 -0.177456 7 6 0 1.381355 0.474379 0.200546 8 1 0 2.308309 0.724229 -0.348736 9 1 0 0.606277 2.402712 -0.528022 10 1 0 1.609880 0.647299 1.274838 11 6 0 1.043502 -1.019105 -0.002919 12 6 0 -0.429418 -1.321997 -0.311418 13 1 0 1.665366 -1.425608 -0.820851 14 1 0 1.342682 -1.577495 0.904494 15 1 0 -0.677201 -2.342496 0.021939 16 1 0 -0.575631 -1.300782 -1.409273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6433477 4.5647952 2.5640678 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 146.4102950807 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000415 0.000849 -0.006378 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.211151433055E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 0.9999 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 -0.000807969 -0.000702529 -0.000060348 2 1 0.000058150 -0.000167256 0.000539699 3 1 0.000558864 0.000330508 -0.000279511 4 6 0.001936490 -0.001508843 -0.001801445 5 1 0.000160589 0.000291158 0.000876279 6 6 -0.001784941 -0.001110257 -0.001500693 7 6 -0.001928384 0.000691529 0.000372625 8 1 -0.000052706 -0.000349970 -0.000492829 9 1 0.000000361 0.000389024 0.001178473 10 1 0.000710282 -0.000417672 0.000143661 11 6 0.001577588 0.000030970 0.001930610 12 6 0.000383830 0.003521058 -0.000625856 13 1 0.000825626 -0.000112201 -0.000727895 14 1 0.000517206 0.000220518 0.000508655 15 1 -0.001048450 -0.000930557 0.000144507 16 1 -0.001106536 -0.000175482 -0.000205933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003521058 RMS 0.001020349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002157613 RMS 0.000541596 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -2.27D-04 DEPred=-2.49D-04 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.3730D-01 3.0078D+00 Trust test= 9.10D-01 RLast= 1.00D+00 DXMaxT set to 2.37D-01 ITU= 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Eigenvalues --- -0.17751 0.00007 0.00922 0.01280 0.01929 Eigenvalues --- 0.02263 0.02993 0.03256 0.03858 0.04295 Eigenvalues --- 0.04848 0.05401 0.05823 0.07002 0.08352 Eigenvalues --- 0.08596 0.08851 0.09340 0.10004 0.11043 Eigenvalues --- 0.11796 0.12715 0.15988 0.16239 0.20290 Eigenvalues --- 0.20466 0.22845 0.26740 0.27626 0.30690 Eigenvalues --- 0.31044 0.32417 0.32465 0.32764 0.32818 Eigenvalues --- 0.32937 0.33032 0.35363 0.35771 0.40609 Eigenvalues --- 0.48917 0.86283 Eigenvalue 2 is 7.21D-05 Eigenvector: D27 D30 D28 D31 D33 1 0.24301 0.24073 0.23988 0.23760 0.23659 D34 D40 D26 D29 D32 1 0.23346 -0.22642 0.22429 0.22201 0.21787 Use linear search instead of GDIIS. RFO step: Lambda=-1.77816555D-01 EMin=-1.77514590D-01 I= 1 Eig= -1.78D-01 Dot1= 4.34D-03 I= 1 Stepn= 5.93D-01 RXN= 5.93D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.34D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.93D-01 in eigenvector direction(s). Step.Grad= 7.14D-05. Quartic linear search produced a step of 2.00000. Maximum step size ( 0.237) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12419667 RMS(Int)= 0.11127084 Iteration 2 RMS(Cart)= 0.08592304 RMS(Int)= 0.02519201 Iteration 3 RMS(Cart)= 0.01927703 RMS(Int)= 0.00825411 Iteration 4 RMS(Cart)= 0.00047373 RMS(Int)= 0.00823807 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00823807 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00823807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09485 0.00055 -0.00583 0.03862 0.03279 2.12764 R2 2.09047 -0.00046 0.00026 0.04021 0.04047 2.13094 R3 2.83587 -0.00068 0.00285 -0.12080 -0.10841 2.72746 R4 2.90914 -0.00133 0.00538 0.08361 0.08978 2.99892 R5 2.04925 -0.00006 0.00076 -0.01682 -0.01606 2.03319 R6 2.53009 -0.00210 0.00756 -0.02271 -0.00658 2.52351 R7 2.83769 -0.00073 0.00977 -0.19437 -0.18512 2.65257 R8 2.05309 -0.00007 0.00315 0.05102 0.05417 2.10726 R9 2.09016 0.00020 -0.00261 -0.04344 -0.04605 2.04411 R10 2.10111 0.00027 0.00059 -0.06257 -0.06198 2.03913 R11 2.91902 -0.00140 0.01134 -0.03498 -0.03287 2.88615 R12 2.90084 0.00216 -0.02034 0.12107 0.09340 2.99424 R13 2.08810 0.00097 -0.01064 0.04931 0.03867 2.12677 R14 2.09129 0.00036 -0.00394 0.20973 0.20580 2.29709 R15 2.08208 0.00130 -0.01532 0.07847 0.06315 2.14523 R16 2.09335 0.00034 -0.00571 0.22032 0.21461 2.30796 A1 1.84980 0.00005 -0.00876 0.01412 0.00385 1.85365 A2 1.91031 0.00027 0.00160 -0.00495 -0.00094 1.90937 A3 1.92032 0.00005 -0.00036 0.04019 0.04536 1.96568 A4 1.94703 -0.00005 0.01119 -0.03474 -0.01793 1.92910 A5 1.92119 0.00035 0.00609 -0.04792 -0.03905 1.88214 A6 1.91430 -0.00064 -0.00965 0.03353 0.00843 1.92273 A7 2.04015 -0.00016 -0.00442 -0.00474 -0.00669 2.03346 A8 2.09284 0.00056 0.00691 0.03676 0.03675 2.12959 A9 2.14930 -0.00037 -0.00423 -0.02748 -0.02919 2.12011 A10 2.12517 0.00033 0.03900 -0.02854 -0.00650 2.11867 A11 2.13876 -0.00022 -0.01637 0.04863 0.03917 2.17793 A12 2.01925 -0.00010 -0.02213 -0.02010 -0.03471 1.98454 A13 1.92260 -0.00001 -0.01822 -0.01704 -0.02237 1.90023 A14 1.87016 0.00044 -0.02332 -0.04378 -0.06038 1.80978 A15 2.00412 0.00017 0.03201 0.07622 0.07527 2.07939 A16 1.84673 0.00001 0.00055 0.02329 0.01889 1.86563 A17 1.91377 -0.00032 0.01491 -0.06653 -0.03956 1.87421 A18 1.89926 -0.00028 -0.00895 0.02598 0.02512 1.92438 A19 2.01210 -0.00087 0.00864 -0.01177 -0.04136 1.97074 A20 1.90721 -0.00018 0.01368 0.05350 0.08413 1.99134 A21 1.89728 -0.00007 0.00374 -0.03549 -0.02814 1.86914 A22 1.89510 0.00046 0.00549 -0.00266 0.01226 1.90736 A23 1.90141 0.00076 -0.02438 -0.01102 -0.02387 1.87754 A24 1.84334 -0.00004 -0.00861 0.00924 -0.00419 1.83915 A25 1.96246 0.00017 -0.03957 -0.08738 -0.14701 1.81545 A26 1.92314 -0.00041 0.01994 0.07643 0.10889 2.03203 A27 1.89847 -0.00031 0.01207 -0.02425 -0.01885 1.87961 A28 1.91531 0.00025 -0.00007 0.03212 0.04327 1.95858 A29 1.89868 0.00054 -0.01111 0.00834 -0.00430 1.89438 A30 1.86284 -0.00026 0.02230 -0.00240 0.01601 1.87885 D1 -1.77083 0.00022 0.00011 0.12283 0.11976 -1.65107 D2 1.41474 -0.00038 0.07419 0.01180 0.08363 1.49837 D3 0.27072 0.00042 -0.00299 0.11635 0.11333 0.38406 D4 -2.82689 -0.00018 0.07109 0.00532 0.07720 -2.74969 D5 2.40399 0.00039 0.00559 0.05548 0.05835 2.46234 D6 -0.69362 -0.00021 0.07966 -0.05555 0.02221 -0.67141 D7 -1.13899 0.00016 0.15459 -0.09681 0.05713 -1.08186 D8 1.00365 0.00031 0.14130 -0.06117 0.07882 1.08247 D9 3.04007 -0.00041 0.18585 -0.03499 0.15298 -3.09013 D10 3.11189 -0.00014 0.16187 -0.10946 0.04989 -3.12140 D11 -1.02865 0.00001 0.14858 -0.07382 0.07158 -0.95706 D12 1.00777 -0.00071 0.19313 -0.04764 0.14574 1.15351 D13 0.96330 0.00012 0.15021 -0.05641 0.09177 1.05507 D14 3.10595 0.00027 0.13692 -0.02078 0.11347 -3.06377 D15 -1.14082 -0.00045 0.18147 0.00541 0.18763 -0.95319 D16 -0.05559 0.00000 -0.03195 0.05177 0.01570 -0.03989 D17 3.08462 0.00064 -0.08430 0.03279 -0.05598 3.02864 D18 3.13285 -0.00065 0.04696 -0.06724 -0.02292 3.10993 D19 -0.01012 0.00000 -0.00539 -0.08622 -0.09460 -0.10472 D20 2.69044 -0.00012 -0.20978 -0.04417 -0.25649 2.43396 D21 -1.59177 0.00013 -0.23162 -0.04921 -0.27582 -1.86760 D22 0.51977 0.00020 -0.23925 0.00073 -0.24153 0.27824 D23 -0.44986 -0.00072 -0.16081 -0.02647 -0.19226 -0.64212 D24 1.55111 -0.00047 -0.18264 -0.03152 -0.21159 1.33951 D25 -2.62053 -0.00041 -0.19027 0.01843 -0.17730 -2.79783 D26 -0.18611 0.00003 0.45120 -0.04314 0.41126 0.22514 D27 1.95337 -0.00012 0.47507 -0.01314 0.46352 2.41690 D28 -2.32614 -0.00030 0.47417 0.00720 0.48782 -1.83832 D29 -2.36144 0.00018 0.43986 -0.02401 0.41817 -1.94326 D30 -0.22195 0.00003 0.46373 0.00599 0.47044 0.24849 D31 1.78172 -0.00015 0.46282 0.02632 0.49474 2.27646 D32 1.90941 0.00050 0.43601 -0.02996 0.40398 2.31339 D33 -2.23429 0.00035 0.45988 0.00004 0.45625 -1.77804 D34 -0.23062 0.00017 0.45897 0.02037 0.48055 0.24993 D35 -0.52929 -0.00032 -0.40476 0.08466 -0.30809 -0.83738 D36 -2.67633 -0.00010 -0.40266 0.02386 -0.37220 -3.04853 D37 1.57471 -0.00024 -0.42307 0.00405 -0.41430 1.16041 D38 -2.67523 0.00016 -0.43289 0.02484 -0.39849 -3.07372 D39 1.46092 0.00039 -0.43078 -0.03596 -0.46260 0.99832 D40 -0.57123 0.00025 -0.45119 -0.05577 -0.50469 -1.07593 D41 1.60853 -0.00044 -0.41271 0.02115 -0.38736 1.22117 D42 -0.53851 -0.00021 -0.41061 -0.03965 -0.45147 -0.98998 D43 -2.57066 -0.00035 -0.43102 -0.05946 -0.49357 -3.06423 Item Value Threshold Converged? Maximum Force 0.002158 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.716084 0.001800 NO RMS Displacement 0.208073 0.001200 NO Predicted change in Energy=-2.164076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400745 0.029902 0.363959 2 1 0 -1.399809 -0.117733 1.480138 3 1 0 -2.483247 0.106636 0.057550 4 6 0 -0.695738 1.247146 0.040813 5 1 0 -1.295335 2.132844 -0.075879 6 6 0 0.630117 1.277170 -0.115562 7 6 0 1.414858 0.128861 0.073882 8 1 0 2.177509 0.095852 -0.692497 9 1 0 1.209668 2.163718 -0.464322 10 1 0 1.918635 0.315290 1.009736 11 6 0 0.736493 -1.239218 0.101817 12 6 0 -0.760863 -1.196029 -0.414559 13 1 0 1.297827 -2.041815 -0.452575 14 1 0 0.714537 -1.603536 1.261297 15 1 0 -1.284001 -2.196803 -0.298491 16 1 0 -0.753687 -0.917637 -1.603705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125901 0.000000 3 H 1.127645 1.802203 0.000000 4 C 1.443309 2.104820 2.120432 0.000000 5 H 2.151031 2.738102 2.352543 1.075916 0.000000 6 C 2.431053 2.934725 3.330638 1.335382 2.107396 7 C 2.832236 3.156060 3.898202 2.388780 3.373948 8 H 3.731535 4.190843 4.720734 3.181002 4.073107 9 H 3.471812 3.974332 4.259291 2.173899 2.535129 10 H 3.393635 3.379476 4.508521 2.939747 3.848593 11 C 2.499434 2.778719 3.489986 2.870019 3.940901 12 C 1.586961 2.271750 2.210526 2.486102 3.388474 13 H 3.498719 3.835976 4.378651 3.877499 4.928912 14 H 2.819177 2.593446 3.820932 3.406589 4.448389 15 H 2.326087 2.738515 2.621218 3.510265 4.335381 16 H 2.277766 3.250755 2.607735 2.719206 3.454428 6 7 8 9 10 6 C 0.000000 7 C 1.403682 0.000000 8 H 2.030466 1.081695 0.000000 9 H 1.115114 2.114807 2.294526 0.000000 10 H 1.962598 1.079059 1.735732 2.468232 0.000000 11 C 2.527999 1.527285 2.118932 3.482008 2.153664 12 C 2.853233 2.593775 3.221838 3.895301 3.390046 13 H 3.402217 2.236669 2.324011 4.206474 2.842481 14 H 3.193954 2.213957 2.974142 4.173143 2.279261 15 H 3.970617 3.582069 4.170559 5.025935 4.275388 16 H 2.991097 2.934628 3.232549 3.827232 3.935923 11 12 13 14 15 11 C 0.000000 12 C 1.584483 0.000000 13 H 1.125438 2.225985 0.000000 14 H 1.215567 2.269662 1.862706 0.000000 15 H 2.271478 1.135206 2.591062 2.603663 0.000000 16 H 2.287544 1.221320 2.607219 3.291562 1.902914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233005 0.665899 0.320982 2 1 0 -1.301135 0.579267 1.441475 3 1 0 -2.169809 1.198575 -0.011040 4 6 0 -0.062569 1.433960 -0.030164 5 1 0 -0.210036 2.487498 -0.191118 6 6 0 1.141348 0.870756 -0.159125 7 6 0 1.339015 -0.496820 0.087830 8 1 0 2.011733 -0.893879 -0.660407 9 1 0 2.053514 1.396371 -0.526768 10 1 0 1.870113 -0.512638 1.027007 11 6 0 0.127051 -1.424118 0.149961 12 6 0 -1.196191 -0.747595 -0.399522 13 1 0 0.279145 -2.414053 -0.363367 14 1 0 -0.057276 -1.693231 1.320946 15 1 0 -2.107247 -1.410129 -0.259097 16 1 0 -1.062896 -0.550275 -1.597403 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7160676 4.6189992 2.6317078 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 146.7416527757 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937723 0.009000 0.003481 0.347251 Ang= 40.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.294923390876E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0014 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 -0.030276036 -0.054607006 -0.005745301 2 1 0.000261750 -0.005026597 -0.009616688 3 1 0.007525670 -0.002645771 0.004312362 4 6 0.011355906 0.037284913 -0.008400164 5 1 -0.004272806 0.007481914 -0.001252389 6 6 -0.037869700 0.065921290 -0.024002809 7 6 0.038773745 -0.061821532 0.001825469 8 1 0.017735821 -0.003118400 -0.012413359 9 1 -0.011280390 -0.002300216 0.006466002 10 1 0.017201655 -0.005798839 0.021019236 11 6 -0.032129703 -0.032724019 0.029149398 12 6 0.020914063 0.021669906 -0.014017526 13 1 -0.005186192 0.013302170 0.006413994 14 1 -0.000896234 0.011558119 -0.044844291 15 1 0.009092626 0.023804572 0.000947429 16 1 -0.000950175 -0.012980506 0.050158636 ------------------------------------------------------------------- Cartesian Forces: Max 0.065921290 RMS 0.024447184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092498518 RMS 0.015642383 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 ITU= 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98107. Iteration 1 RMS(Cart)= 0.12521449 RMS(Int)= 0.10330300 Iteration 2 RMS(Cart)= 0.08026933 RMS(Int)= 0.01724587 Iteration 3 RMS(Cart)= 0.01370553 RMS(Int)= 0.00028316 Iteration 4 RMS(Cart)= 0.00024041 RMS(Int)= 0.00010421 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12764 -0.00887 -0.03217 0.00000 -0.03217 2.09547 R2 2.13094 -0.00858 -0.03971 0.00000 -0.03971 2.09123 R3 2.72746 0.04256 0.10636 0.00000 0.10622 2.83368 R4 2.99892 -0.02725 -0.08808 0.00000 -0.08810 2.91082 R5 2.03319 0.00868 0.01576 0.00000 0.01576 2.04894 R6 2.52351 0.00934 0.00646 0.00000 0.00637 2.52987 R7 2.65257 0.09250 0.18161 0.00000 0.18165 2.83423 R8 2.10726 -0.00971 -0.05314 0.00000 -0.05314 2.05412 R9 2.04411 0.02139 0.04518 0.00000 0.04518 2.08929 R10 2.03913 0.02526 0.06081 0.00000 0.06081 2.09993 R11 2.88615 0.00656 0.03225 0.00000 0.03237 2.91852 R12 2.99424 -0.02640 -0.09163 0.00000 -0.09156 2.90268 R13 2.12677 -0.01523 -0.03794 0.00000 -0.03794 2.08883 R14 2.29709 -0.04622 -0.20190 0.00000 -0.20190 2.09519 R15 2.14523 -0.02508 -0.06195 0.00000 -0.06195 2.08328 R16 2.30796 -0.05180 -0.21055 0.00000 -0.21055 2.09741 A1 1.85365 -0.00021 -0.00378 0.00000 -0.00376 1.84989 A2 1.90937 0.00578 0.00092 0.00000 0.00087 1.91024 A3 1.96568 -0.00911 -0.04450 0.00000 -0.04459 1.92110 A4 1.92910 -0.00082 0.01759 0.00000 0.01754 1.94664 A5 1.88214 0.00367 0.03831 0.00000 0.03827 1.92041 A6 1.92273 0.00061 -0.00827 0.00000 -0.00806 1.91467 A7 2.03346 0.00469 0.00656 0.00000 0.00654 2.04000 A8 2.12959 -0.00790 -0.03605 0.00000 -0.03599 2.09360 A9 2.12011 0.00319 0.02864 0.00000 0.02861 2.14872 A10 2.11867 -0.00138 0.00638 0.00000 0.00662 2.12529 A11 2.17793 -0.00783 -0.03843 0.00000 -0.03853 2.13940 A12 1.98454 0.00911 0.03405 0.00000 0.03395 2.01849 A13 1.90023 0.00631 0.02194 0.00000 0.02177 1.92200 A14 1.80978 0.01648 0.05923 0.00000 0.05922 1.86900 A15 2.07939 -0.02046 -0.07385 0.00000 -0.07351 2.00588 A16 1.86563 -0.00420 -0.01854 0.00000 -0.01848 1.84714 A17 1.87421 0.00699 0.03881 0.00000 0.03867 1.91288 A18 1.92438 -0.00407 -0.02464 0.00000 -0.02472 1.89966 A19 1.97074 0.01028 0.04058 0.00000 0.04103 2.01177 A20 1.99134 -0.00740 -0.08254 0.00000 -0.08277 1.90857 A21 1.86914 0.00114 0.02760 0.00000 0.02759 1.89674 A22 1.90736 0.00010 -0.01202 0.00000 -0.01210 1.89526 A23 1.87754 -0.00646 0.02342 0.00000 0.02326 1.90080 A24 1.83915 0.00166 0.00411 0.00000 0.00416 1.84331 A25 1.81545 0.02497 0.14423 0.00000 0.14445 1.95990 A26 2.03203 -0.01208 -0.10682 0.00000 -0.10700 1.92503 A27 1.87961 -0.00393 0.01850 0.00000 0.01864 1.89826 A28 1.95858 -0.00946 -0.04245 0.00000 -0.04259 1.91600 A29 1.89438 -0.00375 0.00422 0.00000 0.00427 1.89865 A30 1.87885 0.00461 -0.01571 0.00000 -0.01566 1.86319 D1 -1.65107 -0.00111 -0.11750 0.00000 -0.11745 -1.76852 D2 1.49837 0.00106 -0.08205 0.00000 -0.08202 1.41634 D3 0.38406 0.00160 -0.11119 0.00000 -0.11118 0.27287 D4 -2.74969 0.00377 -0.07574 0.00000 -0.07576 -2.82545 D5 2.46234 0.00601 -0.05724 0.00000 -0.05718 2.40516 D6 -0.67141 0.00819 -0.02179 0.00000 -0.02175 -0.69316 D7 -1.08186 0.00207 -0.05605 0.00000 -0.05607 -1.13793 D8 1.08247 0.00139 -0.07733 0.00000 -0.07731 1.00516 D9 -3.09013 -0.00373 -0.15009 0.00000 -0.15011 3.04295 D10 -3.12140 0.00522 -0.04894 0.00000 -0.04894 3.11284 D11 -0.95706 0.00455 -0.07023 0.00000 -0.07019 -1.02725 D12 1.15351 -0.00057 -0.14298 0.00000 -0.14298 1.01054 D13 1.05507 0.00359 -0.09004 0.00000 -0.09007 0.96500 D14 -3.06377 0.00292 -0.11132 0.00000 -0.11132 3.10809 D15 -0.95319 -0.00220 -0.18407 0.00000 -0.18411 -1.13730 D16 -0.03989 0.00165 -0.01540 0.00000 -0.01531 -0.05520 D17 3.02864 0.00033 0.05492 0.00000 0.05501 3.08365 D18 3.10993 0.00392 0.02249 0.00000 0.02254 3.13247 D19 -0.10472 0.00260 0.09281 0.00000 0.09286 -0.01186 D20 2.43396 -0.00538 0.25163 0.00000 0.25164 2.68560 D21 -1.86760 0.00037 0.27060 0.00000 0.27052 -1.59708 D22 0.27824 -0.00477 0.23696 0.00000 0.23702 0.51526 D23 -0.64212 -0.00357 0.18862 0.00000 0.18868 -0.45344 D24 1.33951 0.00217 0.20759 0.00000 0.20756 1.54708 D25 -2.79783 -0.00297 0.17395 0.00000 0.17406 -2.62377 D26 0.22514 -0.00405 -0.40347 0.00000 -0.40360 -0.17846 D27 2.41690 -0.00138 -0.45475 0.00000 -0.45482 1.96207 D28 -1.83832 -0.00277 -0.47859 0.00000 -0.47871 -2.31704 D29 -1.94326 -0.00342 -0.41026 0.00000 -0.41033 -2.35359 D30 0.24849 -0.00074 -0.46154 0.00000 -0.46155 -0.21305 D31 2.27646 -0.00213 -0.48537 0.00000 -0.48544 1.79102 D32 2.31339 -0.00022 -0.39634 0.00000 -0.39636 1.91703 D33 -1.77804 0.00246 -0.44762 0.00000 -0.44758 -2.22562 D34 0.24993 0.00107 -0.47145 0.00000 -0.47147 -0.22155 D35 -0.83738 -0.00520 0.30226 0.00000 0.30210 -0.53528 D36 -3.04853 -0.00172 0.36516 0.00000 0.36507 -2.68346 D37 1.16041 0.00076 0.40646 0.00000 0.40639 1.56679 D38 -3.07372 -0.00338 0.39095 0.00000 0.39081 -2.68291 D39 0.99832 0.00010 0.45384 0.00000 0.45378 1.45210 D40 -1.07593 0.00258 0.49514 0.00000 0.49510 -0.58083 D41 1.22117 -0.00199 0.38003 0.00000 0.37995 1.60112 D42 -0.98998 0.00149 0.44293 0.00000 0.44292 -0.54706 D43 -3.06423 0.00397 0.48423 0.00000 0.48424 -2.57999 Item Value Threshold Converged? Maximum Force 0.092499 0.000450 NO RMS Force 0.015642 0.000300 NO Maximum Displacement 0.716779 0.001800 NO RMS Displacement 0.204213 0.001200 NO Predicted change in Energy=-3.257556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421664 0.054245 0.353406 2 1 0 -1.380625 -0.042042 1.457331 3 1 0 -2.495901 0.093709 0.090555 4 6 0 -0.706201 1.303640 -0.065739 5 1 0 -1.321467 2.161806 -0.311923 6 6 0 0.628509 1.306737 -0.169639 7 6 0 1.451372 0.105563 0.190226 8 1 0 2.403239 0.114242 -0.372121 9 1 0 1.186299 2.171434 -0.519955 10 1 0 1.730682 0.209956 1.260710 11 6 0 0.743452 -1.252305 -0.010432 12 6 0 -0.761034 -1.169517 -0.308877 13 1 0 1.235815 -1.804240 -0.831878 14 1 0 0.896151 -1.869885 0.897615 15 1 0 -1.258123 -2.097017 0.019726 16 1 0 -0.904284 -1.101677 -1.407403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108875 0.000000 3 H 1.106632 1.769278 0.000000 4 C 1.499519 2.141367 2.165961 0.000000 5 H 2.212356 2.826784 2.412117 1.084254 0.000000 6 C 2.458764 2.915965 3.361707 1.338751 2.133962 7 C 2.878123 3.106050 3.948549 2.481135 3.488399 8 H 3.893568 4.205823 4.920982 3.343225 4.250833 9 H 3.470839 3.924059 4.271799 2.130947 2.516398 10 H 3.284011 3.127682 4.387115 2.982283 3.949494 11 C 2.554834 2.851449 3.509324 2.938946 4.001367 12 C 1.540339 2.185082 2.182900 2.485685 3.378137 13 H 3.452688 3.897637 4.287050 3.743970 4.747585 14 H 3.061161 2.972877 4.001633 3.683320 4.757662 15 H 2.183121 2.510903 2.517219 3.446214 4.272187 16 H 2.168937 3.091347 2.491199 2.761313 3.467628 6 7 8 9 10 6 C 0.000000 7 C 1.499809 0.000000 8 H 2.147723 1.105604 0.000000 9 H 1.086993 2.200556 2.394753 0.000000 10 H 2.112726 1.111237 1.768511 2.704536 0.000000 11 C 2.566564 1.544415 2.180175 3.489659 2.174542 12 C 2.842894 2.601859 3.415356 3.872804 3.251953 13 H 3.238141 2.176811 2.292341 3.988199 2.946321 14 H 3.361784 2.170499 2.796481 4.292547 2.270247 15 H 3.896252 3.495968 4.295205 4.948347 3.974308 16 H 3.111587 3.091757 3.672870 3.983888 3.972688 11 12 13 14 15 11 C 0.000000 12 C 1.536034 0.000000 13 H 1.105363 2.159585 0.000000 14 H 1.108726 2.166195 1.763754 0.000000 15 H 2.172729 1.102422 2.651542 2.337344 0.000000 16 H 2.165467 1.109901 2.324832 3.024040 1.775556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388420 -0.295161 0.335278 2 1 0 -1.336451 -0.373795 1.440140 3 1 0 -2.436108 -0.524200 0.062287 4 6 0 -1.000429 1.090852 -0.085426 5 1 0 -1.806496 1.768776 -0.342879 6 6 0 0.292920 1.424184 -0.177042 7 6 0 1.383883 0.465859 0.198243 8 1 0 2.309801 0.707867 -0.355355 9 1 0 0.622749 2.398707 -0.527855 10 1 0 1.617314 0.640554 1.270549 11 6 0 1.036612 -1.025887 -0.000038 12 6 0 -0.438244 -1.319718 -0.312868 13 1 0 1.659006 -1.441923 -0.813283 14 1 0 1.327973 -1.582675 0.913400 15 1 0 -0.693480 -2.340131 0.017204 16 1 0 -0.582240 -1.293951 -1.413087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6427476 4.5670084 2.5645460 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 146.4097617096 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000166 0.000090 0.003318 Ang= 0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938871 -0.008836 -0.003427 -0.344138 Ang= -40.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212296503446E-02 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 0.9999 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 -0.001270297 -0.001772493 -0.000115869 2 1 0.000063275 -0.000278129 0.000343354 3 1 0.000698790 0.000275141 -0.000192095 4 6 0.002047471 -0.000866035 -0.001973524 5 1 0.000079847 0.000419941 0.000819944 6 6 -0.002151593 -0.000177354 -0.002011980 7 6 -0.001384062 -0.000166879 0.000416352 8 1 0.000308447 -0.000381271 -0.000610117 9 1 -0.000212900 0.000323757 0.001276052 10 1 0.000897540 -0.000527846 0.000541435 11 6 0.000926443 -0.000795474 0.002430948 12 6 0.000752977 0.003827024 -0.001053651 13 1 0.000697897 0.000075929 -0.000500717 14 1 0.000333303 0.000742596 -0.000352228 15 1 -0.000836560 -0.000440525 0.000048905 16 1 -0.000950578 -0.000258380 0.000933191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827024 RMS 0.001097789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954895 RMS 0.000522190 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 21 ITU= 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00967 0.01320 0.01962 0.02518 Eigenvalues --- 0.03012 0.03366 0.03912 0.04294 0.04842 Eigenvalues --- 0.05402 0.05823 0.07614 0.08409 0.08661 Eigenvalues --- 0.09217 0.09884 0.10889 0.11792 0.12510 Eigenvalues --- 0.15736 0.16058 0.19182 0.20374 0.21079 Eigenvalues --- 0.22762 0.26733 0.27917 0.29171 0.31044 Eigenvalues --- 0.32307 0.32428 0.32745 0.32818 0.32923 Eigenvalues --- 0.33042 0.35365 0.35541 0.39498 0.47372 Eigenvalues --- 0.55212 0.95152 RFO step: Lambda=-2.88631665D-04 EMin= 9.03469164D-05 Quartic linear search produced a step of -0.00611. Iteration 1 RMS(Cart)= 0.07442928 RMS(Int)= 0.00315737 Iteration 2 RMS(Cart)= 0.00379067 RMS(Int)= 0.00078794 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00078794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09547 0.00037 0.00000 -0.00128 -0.00128 2.09419 R2 2.09123 -0.00062 0.00000 0.00087 0.00087 2.09210 R3 2.83368 0.00005 0.00001 0.00066 0.00128 2.83496 R4 2.91082 -0.00195 -0.00001 0.00190 0.00211 2.91293 R5 2.04894 0.00010 0.00000 0.00033 0.00034 2.04928 R6 2.52987 -0.00186 0.00000 0.00361 0.00420 2.53407 R7 2.83423 0.00060 0.00002 0.00109 0.00114 2.83537 R8 2.05412 -0.00026 -0.00001 0.00223 0.00223 2.05635 R9 2.08929 0.00057 0.00001 -0.00121 -0.00120 2.08809 R10 2.09993 0.00070 0.00001 0.00001 0.00002 2.09995 R11 2.91852 -0.00129 0.00000 -0.00037 -0.00109 2.91744 R12 2.90268 0.00145 -0.00001 -0.00554 -0.00619 2.89649 R13 2.08883 0.00065 0.00000 -0.00356 -0.00356 2.08527 R14 2.09519 -0.00066 -0.00002 0.00170 0.00168 2.09686 R15 2.08328 0.00076 -0.00001 -0.00525 -0.00526 2.07802 R16 2.09741 -0.00082 -0.00002 0.00012 0.00009 2.09750 A1 1.84989 0.00004 0.00000 -0.00411 -0.00419 1.84570 A2 1.91024 0.00041 0.00000 0.00425 0.00411 1.91435 A3 1.92110 -0.00011 0.00000 0.00229 0.00244 1.92354 A4 1.94664 -0.00005 0.00000 -0.00019 0.00036 1.94700 A5 1.92041 0.00043 0.00000 -0.00019 0.00003 1.92044 A6 1.91467 -0.00068 0.00000 -0.00198 -0.00265 1.91202 A7 2.04000 -0.00007 0.00000 -0.00188 -0.00141 2.03859 A8 2.09360 0.00040 0.00000 0.00448 0.00354 2.09714 A9 2.14872 -0.00030 0.00000 -0.00262 -0.00215 2.14657 A10 2.12529 0.00028 0.00000 0.01290 0.01139 2.13668 A11 2.13940 -0.00035 0.00000 -0.00577 -0.00502 2.13437 A12 2.01849 0.00007 0.00000 -0.00715 -0.00639 2.01210 A13 1.92200 0.00010 0.00000 -0.00728 -0.00634 1.91566 A14 1.86900 0.00069 0.00001 -0.00525 -0.00419 1.86481 A15 2.00588 -0.00018 -0.00001 0.00914 0.00591 2.01179 A16 1.84714 -0.00007 0.00000 -0.00120 -0.00163 1.84551 A17 1.91288 -0.00017 0.00001 0.00416 0.00529 1.91817 A18 1.89966 -0.00035 0.00000 -0.00053 0.00017 1.89983 A19 2.01177 -0.00068 0.00000 -0.00052 -0.00447 2.00730 A20 1.90857 -0.00027 -0.00001 0.00673 0.00790 1.91647 A21 1.89674 -0.00007 0.00000 -0.00084 0.00033 1.89706 A22 1.89526 0.00045 0.00000 0.00654 0.00783 1.90309 A23 1.90080 0.00064 0.00000 -0.00554 -0.00444 1.89636 A24 1.84331 -0.00001 0.00000 -0.00710 -0.00766 1.83565 A25 1.95990 0.00064 0.00002 -0.01596 -0.01834 1.94156 A26 1.92503 -0.00061 -0.00001 0.00868 0.00936 1.93438 A27 1.89826 -0.00043 0.00000 0.00277 0.00340 1.90166 A28 1.91600 0.00008 0.00000 0.00130 0.00241 1.91840 A29 1.89865 0.00044 0.00000 -0.00002 0.00031 1.89897 A30 1.86319 -0.00017 0.00000 0.00415 0.00374 1.86693 D1 -1.76852 0.00017 -0.00001 0.03905 0.03890 -1.72962 D2 1.41634 -0.00036 -0.00001 0.03958 0.03941 1.45575 D3 0.27287 0.00044 -0.00001 0.03653 0.03651 0.30938 D4 -2.82545 -0.00008 -0.00001 0.03706 0.03703 -2.78843 D5 2.40516 0.00048 -0.00001 0.03480 0.03496 2.44012 D6 -0.69316 -0.00005 0.00000 0.03533 0.03548 -0.65769 D7 -1.13793 0.00021 -0.00001 0.03487 0.03454 -1.10339 D8 1.00516 0.00033 -0.00001 0.03160 0.03145 1.03661 D9 3.04295 -0.00047 -0.00002 0.04315 0.04341 3.08636 D10 3.11284 -0.00002 -0.00001 0.03863 0.03819 -3.13215 D11 -1.02725 0.00009 -0.00001 0.03536 0.03510 -0.99215 D12 1.01054 -0.00070 -0.00002 0.04691 0.04706 1.05759 D13 0.96500 0.00022 -0.00001 0.04031 0.03949 1.00449 D14 3.10809 0.00033 -0.00001 0.03704 0.03640 -3.13869 D15 -1.13730 -0.00046 -0.00002 0.04859 0.04835 -1.08895 D16 -0.05520 -0.00001 0.00000 -0.00663 -0.00649 -0.06170 D17 3.08365 0.00060 0.00001 -0.01184 -0.01191 3.07174 D18 3.13247 -0.00058 0.00000 -0.00611 -0.00598 3.12649 D19 -0.01186 0.00003 0.00001 -0.01131 -0.01140 -0.02326 D20 2.68560 -0.00020 0.00003 -0.09075 -0.09127 2.59433 D21 -1.59708 0.00014 0.00003 -0.09871 -0.09861 -1.69568 D22 0.51526 0.00008 0.00003 -0.09737 -0.09768 0.41758 D23 -0.45344 -0.00078 0.00002 -0.08589 -0.08620 -0.53964 D24 1.54708 -0.00043 0.00002 -0.09385 -0.09354 1.45354 D25 -2.62377 -0.00050 0.00002 -0.09251 -0.09262 -2.71639 D26 -0.17846 -0.00002 -0.00005 0.16686 0.16669 -0.01177 D27 1.96207 -0.00013 -0.00005 0.18041 0.18004 2.14211 D28 -2.31704 -0.00032 -0.00006 0.17513 0.17535 -2.14169 D29 -2.35359 0.00012 -0.00005 0.16632 0.16638 -2.18721 D30 -0.21305 0.00001 -0.00005 0.17986 0.17972 -0.03333 D31 1.79102 -0.00019 -0.00006 0.17459 0.17503 1.96605 D32 1.91703 0.00049 -0.00005 0.16578 0.16534 2.08237 D33 -2.22562 0.00038 -0.00005 0.17932 0.17869 -2.04693 D34 -0.22155 0.00019 -0.00006 0.17405 0.17399 -0.04755 D35 -0.53528 -0.00038 0.00004 -0.13979 -0.13958 -0.67486 D36 -2.68346 -0.00011 0.00004 -0.14077 -0.14059 -2.82405 D37 1.56679 -0.00020 0.00005 -0.14647 -0.14662 1.42017 D38 -2.68291 0.00011 0.00005 -0.15338 -0.15294 -2.83584 D39 1.45210 0.00038 0.00005 -0.15436 -0.15395 1.29816 D40 -0.58083 0.00028 0.00006 -0.16006 -0.15998 -0.74081 D41 1.60112 -0.00045 0.00005 -0.14555 -0.14568 1.45544 D42 -0.54706 -0.00018 0.00005 -0.14654 -0.14669 -0.69375 D43 -2.57999 -0.00028 0.00006 -0.15223 -0.15272 -2.73271 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.270251 0.001800 NO RMS Displacement 0.074376 0.001200 NO Predicted change in Energy=-5.649221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429675 0.039351 0.346606 2 1 0 -1.409893 -0.087020 1.447397 3 1 0 -2.500354 0.080407 0.068017 4 6 0 -0.713350 1.302545 -0.029973 5 1 0 -1.328846 2.172700 -0.229947 6 6 0 0.621712 1.308080 -0.155614 7 6 0 1.462816 0.101939 0.142718 8 1 0 2.355658 0.098851 -0.508264 9 1 0 1.170620 2.186668 -0.488631 10 1 0 1.845557 0.224499 1.178748 11 6 0 0.731474 -1.253662 0.038181 12 6 0 -0.751182 -1.162622 -0.339689 13 1 0 1.249053 -1.902642 -0.688867 14 1 0 0.818111 -1.780443 1.010928 15 1 0 -1.262261 -2.100974 -0.079884 16 1 0 -0.833218 -1.043029 -1.440124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108197 0.000000 3 H 1.107092 1.766303 0.000000 4 C 1.500197 2.144454 2.167165 0.000000 5 H 2.212184 2.815383 2.416382 1.084432 0.000000 6 C 2.463754 2.939960 3.362214 1.340972 2.134893 7 C 2.900344 3.160751 3.963933 2.491381 3.495756 8 H 3.881119 4.247179 4.890122 3.331134 4.237202 9 H 3.474208 3.946759 4.268752 2.131052 2.512856 10 H 3.384358 3.281336 4.487920 3.028398 3.982052 11 C 2.537238 2.816451 3.496476 2.937067 4.007090 12 C 1.541458 2.187349 2.184250 2.484835 3.386755 13 H 3.466861 3.863949 4.308527 3.815547 4.844026 14 H 2.967409 2.832346 3.919701 3.596340 4.666533 15 H 2.188816 2.531876 2.512603 3.447860 4.276827 16 H 2.172490 3.095849 2.513153 2.739455 3.471468 6 7 8 9 10 6 C 0.000000 7 C 1.500411 0.000000 8 H 2.143167 1.104968 0.000000 9 H 1.088172 2.197744 2.400767 0.000000 10 H 2.110087 1.111246 1.766919 2.661917 0.000000 11 C 2.571405 1.543841 2.183086 3.508027 2.174174 12 C 2.832505 2.594922 3.357407 3.864356 3.312522 13 H 3.314612 2.180728 2.294160 4.094961 2.892842 14 H 3.307320 2.170897 2.864217 4.255692 2.259115 15 H 3.895733 3.511186 4.255829 4.946702 4.080504 16 H 3.048688 3.014651 3.513002 3.918118 3.954865 11 12 13 14 15 11 C 0.000000 12 C 1.532757 0.000000 13 H 1.103477 2.161132 0.000000 14 H 1.109612 2.160682 1.757825 0.000000 15 H 2.169530 1.099639 2.591697 2.370772 0.000000 16 H 2.162872 1.109950 2.374694 3.046034 1.775831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400666 -0.272176 0.321115 2 1 0 -1.369987 -0.383708 1.423259 3 1 0 -2.449416 -0.471742 0.027942 4 6 0 -0.976944 1.116023 -0.058297 5 1 0 -1.767112 1.826435 -0.274959 6 6 0 0.325339 1.417045 -0.166245 7 6 0 1.408543 0.429792 0.155056 8 1 0 2.289546 0.620731 -0.483950 9 1 0 0.670539 2.393362 -0.500550 10 1 0 1.738819 0.641139 1.194824 11 6 0 0.997966 -1.055026 0.054126 12 6 0 -0.462028 -1.297995 -0.344278 13 1 0 1.657608 -1.577672 -0.659580 14 1 0 1.184628 -1.542964 1.033061 15 1 0 -0.755977 -2.324667 -0.082086 16 1 0 -0.551904 -1.206894 -1.446826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6504803 4.5648720 2.5611629 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 146.4137428522 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000287 0.001514 0.012733 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.244400612715E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9999 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 -0.002006402 -0.001993742 -0.001083272 2 1 0.000346113 -0.000218383 0.000465346 3 1 0.000930149 0.000490166 -0.000349777 4 6 0.004872288 -0.001612302 -0.001941443 5 1 0.000198361 0.000254630 0.000761715 6 6 -0.005173468 -0.000027328 -0.001910963 7 6 -0.001810279 0.000688526 0.000374013 8 1 0.000439774 -0.000677987 -0.001136669 9 1 -0.000380855 0.000114339 0.001727680 10 1 0.001170428 -0.000822810 0.000506709 11 6 0.001980981 -0.001416294 0.004403432 12 6 0.001049012 0.005909526 -0.001427991 13 1 0.001127512 0.000082207 -0.001419607 14 1 0.000335095 0.000780452 -0.000158969 15 1 -0.001668304 -0.001129456 0.000387478 16 1 -0.001410405 -0.000421544 0.000802317 ------------------------------------------------------------------- Cartesian Forces: Max 0.005909526 RMS 0.001812690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004706901 RMS 0.000888151 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -3.21D-04 DEPred=-5.65D-04 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 7.40D-01 DXNew= 3.9909D-01 2.2186D+00 Trust test= 5.68D-01 RLast= 7.40D-01 DXMaxT set to 3.99D-01 ITU= 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 0 ITU= 1 0 Eigenvalues --- -0.04818 0.00014 0.01197 0.01645 0.02031 Eigenvalues --- 0.02257 0.03042 0.03381 0.03791 0.04580 Eigenvalues --- 0.05252 0.05481 0.06311 0.07579 0.08335 Eigenvalues --- 0.08673 0.09167 0.09734 0.11083 0.11753 Eigenvalues --- 0.12468 0.15866 0.16089 0.18624 0.20122 Eigenvalues --- 0.21351 0.21612 0.26665 0.28400 0.30059 Eigenvalues --- 0.31772 0.32268 0.32576 0.32766 0.32819 Eigenvalues --- 0.32995 0.35227 0.35436 0.35705 0.39772 Eigenvalues --- 0.43257 0.67109 Use linear search instead of GDIIS. RFO step: Lambda=-4.85818474D-02 EMin=-4.81766222D-02 I= 1 Eig= -4.82D-02 Dot1= 2.66D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.66D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.77D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06789236 RMS(Int)= 0.00381679 Iteration 2 RMS(Cart)= 0.00444570 RMS(Int)= 0.00156763 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00156759 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09419 0.00049 0.00000 0.01015 0.01015 2.10434 R2 2.09210 -0.00079 0.00000 -0.01618 -0.01618 2.07592 R3 2.83496 -0.00068 0.00000 -0.06294 -0.06320 2.77177 R4 2.91293 -0.00274 0.00000 -0.07042 -0.06985 2.84308 R5 2.04928 -0.00005 0.00000 -0.00527 -0.00527 2.04401 R6 2.53407 -0.00471 0.00000 -0.11862 -0.11924 2.41483 R7 2.83537 0.00061 0.00000 -0.00344 -0.00387 2.83149 R8 2.05635 -0.00063 0.00000 -0.02227 -0.02227 2.03408 R9 2.08809 0.00103 0.00000 0.03742 0.03742 2.12550 R10 2.09995 0.00078 0.00000 -0.00143 -0.00143 2.09852 R11 2.91744 -0.00140 0.00000 0.02440 0.02452 2.94195 R12 2.89649 0.00276 0.00000 0.11634 0.11683 3.01332 R13 2.08527 0.00142 0.00000 0.05929 0.05929 2.14456 R14 2.09686 -0.00048 0.00000 0.01583 0.01583 2.11269 R15 2.07802 0.00183 0.00000 0.09239 0.09239 2.17041 R16 2.09750 -0.00074 0.00000 0.01858 0.01858 2.11608 A1 1.84570 0.00016 0.00000 0.05284 0.05353 1.89922 A2 1.91435 0.00033 0.00000 -0.06937 -0.07008 1.84427 A3 1.92354 -0.00007 0.00000 -0.03421 -0.03671 1.88683 A4 1.94700 -0.00004 0.00000 0.01837 0.01803 1.96503 A5 1.92044 0.00061 0.00000 0.03594 0.03684 1.95729 A6 1.91202 -0.00094 0.00000 -0.00348 -0.00581 1.90621 A7 2.03859 -0.00035 0.00000 -0.03603 -0.03717 2.00142 A8 2.09714 0.00102 0.00000 0.06562 0.06250 2.15964 A9 2.14657 -0.00065 0.00000 -0.03408 -0.03536 2.11121 A10 2.13668 0.00073 0.00000 0.04430 0.04267 2.17935 A11 2.13437 -0.00062 0.00000 -0.02319 -0.02303 2.11134 A12 2.01210 -0.00010 0.00000 -0.02147 -0.02124 1.99086 A13 1.91566 0.00025 0.00000 0.03850 0.03777 1.95343 A14 1.86481 0.00094 0.00000 0.03750 0.03829 1.90309 A15 2.01179 -0.00021 0.00000 0.00209 0.00104 2.01283 A16 1.84551 0.00000 0.00000 0.01968 0.01701 1.86252 A17 1.91817 -0.00030 0.00000 -0.03188 -0.03092 1.88724 A18 1.89983 -0.00064 0.00000 -0.06361 -0.06432 1.83552 A19 2.00730 -0.00153 0.00000 -0.06479 -0.06789 1.93941 A20 1.91647 -0.00021 0.00000 -0.05451 -0.05979 1.85668 A21 1.89706 0.00012 0.00000 0.03171 0.03345 1.93052 A22 1.90309 0.00063 0.00000 -0.03209 -0.03761 1.86548 A23 1.89636 0.00104 0.00000 0.03914 0.03924 1.93560 A24 1.83565 0.00009 0.00000 0.09690 0.09802 1.93367 A25 1.94156 0.00086 0.00000 0.06562 0.06345 2.00501 A26 1.93438 -0.00092 0.00000 -0.07581 -0.07725 1.85714 A27 1.90166 -0.00060 0.00000 -0.02946 -0.03015 1.87151 A28 1.91840 0.00027 0.00000 0.04553 0.04735 1.96575 A29 1.89897 0.00055 0.00000 0.00419 0.00585 1.90481 A30 1.86693 -0.00019 0.00000 -0.01270 -0.01570 1.85124 D1 -1.72962 0.00005 0.00000 -0.10127 -0.10042 -1.83004 D2 1.45575 -0.00040 0.00000 0.01121 0.01309 1.46885 D3 0.30938 0.00042 0.00000 -0.06841 -0.06851 0.24087 D4 -2.78843 -0.00003 0.00000 0.04406 0.04500 -2.74342 D5 2.44012 0.00053 0.00000 -0.01308 -0.01295 2.42717 D6 -0.65769 0.00008 0.00000 0.09939 0.10056 -0.55713 D7 -1.10339 0.00030 0.00000 0.01878 0.01976 -1.08363 D8 1.03661 0.00061 0.00000 0.06963 0.06765 1.10426 D9 3.08636 -0.00053 0.00000 -0.00806 -0.00699 3.07937 D10 -3.13215 -0.00021 0.00000 -0.04663 -0.04525 3.10578 D11 -0.99215 0.00010 0.00000 0.00422 0.00264 -0.98951 D12 1.05759 -0.00103 0.00000 -0.07348 -0.07200 0.98560 D13 1.00449 0.00006 0.00000 -0.09105 -0.08948 0.91501 D14 -3.13869 0.00037 0.00000 -0.04020 -0.04159 3.10290 D15 -1.08895 -0.00077 0.00000 -0.11790 -0.11623 -1.20518 D16 -0.06170 -0.00008 0.00000 0.00773 0.00791 -0.05378 D17 3.07174 0.00057 0.00000 -0.04813 -0.04896 3.02278 D18 3.12649 -0.00057 0.00000 0.12725 0.12809 -3.02860 D19 -0.02326 0.00008 0.00000 0.07139 0.07122 0.04796 D20 2.59433 -0.00050 0.00000 -0.13402 -0.13604 2.45828 D21 -1.69568 0.00012 0.00000 -0.07210 -0.07270 -1.76838 D22 0.41758 -0.00015 0.00000 -0.12446 -0.12641 0.29118 D23 -0.53964 -0.00111 0.00000 -0.08176 -0.08261 -0.62225 D24 1.45354 -0.00049 0.00000 -0.01983 -0.01926 1.43427 D25 -2.71639 -0.00075 0.00000 -0.07220 -0.07297 -2.78936 D26 -0.01177 0.00019 0.00000 0.11288 0.10944 0.09767 D27 2.14211 -0.00026 0.00000 -0.02104 -0.02021 2.12191 D28 -2.14169 -0.00020 0.00000 0.08253 0.08154 -2.06015 D29 -2.18721 0.00026 0.00000 0.08575 0.08350 -2.10371 D30 -0.03333 -0.00020 0.00000 -0.04817 -0.04615 -0.07948 D31 1.96605 -0.00013 0.00000 0.05540 0.05560 2.02166 D32 2.08237 0.00079 0.00000 0.11550 0.11226 2.19463 D33 -2.04693 0.00033 0.00000 -0.01842 -0.01739 -2.06432 D34 -0.04755 0.00040 0.00000 0.08515 0.08437 0.03682 D35 -0.67486 -0.00045 0.00000 -0.02115 -0.01970 -0.69456 D36 -2.82405 -0.00006 0.00000 -0.00154 -0.00063 -2.82468 D37 1.42017 -0.00030 0.00000 -0.01437 -0.01278 1.40739 D38 -2.83584 0.00044 0.00000 0.12350 0.12248 -2.71336 D39 1.29816 0.00083 0.00000 0.14311 0.14155 1.43970 D40 -0.74081 0.00058 0.00000 0.13028 0.12939 -0.61142 D41 1.45544 -0.00056 0.00000 0.00520 0.00491 1.46035 D42 -0.69375 -0.00017 0.00000 0.02482 0.02398 -0.66977 D43 -2.73271 -0.00041 0.00000 0.01199 0.01182 -2.72089 Item Value Threshold Converged? Maximum Force 0.004707 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.205559 0.001800 NO RMS Displacement 0.067232 0.001200 NO Predicted change in Energy=-1.144470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461927 0.045888 0.294652 2 1 0 -1.447773 -0.069438 1.402144 3 1 0 -2.505497 0.118215 -0.040760 4 6 0 -0.694067 1.263514 0.013318 5 1 0 -1.293073 2.122913 -0.256082 6 6 0 0.579464 1.291928 -0.088036 7 6 0 1.482329 0.115624 0.126969 8 1 0 2.331079 0.097292 -0.610860 9 1 0 1.090327 2.185789 -0.402106 10 1 0 1.938512 0.188895 1.136779 11 6 0 0.783165 -1.275012 0.095787 12 6 0 -0.753308 -1.136701 -0.307717 13 1 0 1.288358 -1.868793 -0.728891 14 1 0 0.891833 -1.792309 1.080923 15 1 0 -1.369833 -2.063294 -0.024090 16 1 0 -0.833369 -1.039862 -1.420427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113570 0.000000 3 H 1.098532 1.798879 0.000000 4 C 1.466755 2.067286 2.143809 0.000000 5 H 2.155424 2.753189 2.352690 1.081643 0.000000 6 C 2.422054 2.860707 3.301034 1.277873 2.055522 7 C 2.949852 3.200909 3.991353 2.463182 3.446563 8 H 3.899934 4.284823 4.870105 3.301693 4.166952 9 H 3.402742 3.844909 4.163579 2.051154 2.388697 10 H 3.506082 3.406476 4.597914 3.057358 4.015423 11 C 2.612424 2.852553 3.574217 2.938218 3.997558 12 C 1.504495 2.131890 2.171692 2.422314 3.304406 13 H 3.503956 3.907096 4.337633 3.780506 4.777138 14 H 3.088264 2.923221 4.055875 3.604568 4.678713 15 H 2.135117 2.452688 2.459469 3.394953 4.193333 16 H 2.124955 3.047313 2.457770 2.716720 3.401495 6 7 8 9 10 6 C 0.000000 7 C 1.498361 0.000000 8 H 2.183725 1.124768 0.000000 9 H 1.076387 2.172365 2.438209 0.000000 10 H 2.136320 1.110490 1.793527 2.659919 0.000000 11 C 2.581564 1.556815 2.186003 3.509900 2.135770 12 C 2.778990 2.599104 3.335878 3.800900 3.330115 13 H 3.302027 2.169799 2.228607 4.072547 2.852631 14 H 3.313089 2.213351 2.916188 4.250181 2.241390 15 H 3.880897 3.592399 4.325411 4.924428 4.167148 16 H 3.034568 3.015300 3.458648 3.891325 3.966417 11 12 13 14 15 11 C 0.000000 12 C 1.594583 0.000000 13 H 1.134852 2.209467 0.000000 14 H 1.117988 2.250473 1.854321 0.000000 15 H 2.295900 1.148530 2.756910 2.531723 0.000000 16 H 2.228762 1.119781 2.380561 3.130375 1.812447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426174 -0.295156 0.274299 2 1 0 -1.387097 -0.391853 1.382975 3 1 0 -2.455979 -0.478581 -0.061302 4 6 0 -0.971836 1.067896 -0.020722 5 1 0 -1.758744 1.755797 -0.299144 6 6 0 0.257999 1.399538 -0.123087 7 6 0 1.415957 0.476204 0.104231 8 1 0 2.245905 0.653862 -0.633824 9 1 0 0.540467 2.386347 -0.447168 10 1 0 1.839201 0.667465 1.112929 11 6 0 1.070414 -1.041699 0.088604 12 6 0 -0.453604 -1.279896 -0.315532 13 1 0 1.704869 -1.505941 -0.729830 14 1 0 1.297816 -1.507298 1.079262 15 1 0 -0.830750 -2.324125 -0.021475 16 1 0 -0.552227 -1.216994 -1.429186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7992299 4.4890457 2.5578356 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 146.6023966593 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000265 -0.004154 -0.010768 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128376738392E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0006 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 -0.003442236 -0.006528522 0.024463894 2 1 -0.007646029 -0.002125633 0.004013599 3 1 -0.003193931 -0.000924323 -0.000029248 4 6 -0.079743932 0.018911567 -0.010683379 5 1 -0.006023724 0.009118490 0.003409370 6 6 0.092895520 -0.003034551 -0.010481045 7 6 0.003845003 -0.016539613 0.005706700 8 1 -0.008202989 0.003821925 0.005645156 9 1 0.008323435 0.008740480 0.000143603 10 1 0.003042693 0.004850430 -0.000856594 11 6 -0.026133571 0.006285935 -0.019794023 12 6 0.013229256 -0.035994803 -0.005212120 13 1 -0.007969118 0.002399376 0.015159547 14 1 -0.002460957 0.004226796 -0.011673848 15 1 0.018839265 0.011291297 -0.005412404 16 1 0.004641314 -0.004498852 0.005600794 ------------------------------------------------------------------- Cartesian Forces: Max 0.092895520 RMS 0.020778482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091695586 RMS 0.012569924 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 22 ITU= 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92348. Iteration 1 RMS(Cart)= 0.06145600 RMS(Int)= 0.00298111 Iteration 2 RMS(Cart)= 0.00379069 RMS(Int)= 0.00011078 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00011054 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10434 0.00411 -0.00938 0.00000 -0.00938 2.09497 R2 2.07592 0.00298 0.01494 0.00000 0.01494 2.09086 R3 2.77177 0.02981 0.05836 0.00000 0.05838 2.83015 R4 2.84308 0.02571 0.06450 0.00000 0.06446 2.90755 R5 2.04401 0.00973 0.00487 0.00000 0.00487 2.04888 R6 2.41483 0.09170 0.11012 0.00000 0.11017 2.52500 R7 2.83149 -0.00167 0.00358 0.00000 0.00361 2.83510 R8 2.03408 0.01117 0.02057 0.00000 0.02057 2.05464 R9 2.12550 -0.00996 -0.03455 0.00000 -0.03455 2.09095 R10 2.09852 0.00079 0.00132 0.00000 0.00132 2.09984 R11 2.94195 0.00083 -0.02264 0.00000 -0.02266 2.91930 R12 3.01332 -0.03064 -0.10789 0.00000 -0.10794 2.90539 R13 2.14456 -0.01582 -0.05475 0.00000 -0.05475 2.08981 R14 2.11269 -0.01248 -0.01462 0.00000 -0.01462 2.09807 R15 2.17041 -0.02056 -0.08532 0.00000 -0.08532 2.08509 R16 2.11608 -0.00629 -0.01716 0.00000 -0.01716 2.09892 A1 1.89922 -0.00236 -0.04943 0.00000 -0.04948 1.84974 A2 1.84427 0.00255 0.06472 0.00000 0.06476 1.90904 A3 1.88683 -0.00041 0.03390 0.00000 0.03408 1.92091 A4 1.96503 -0.00119 -0.01665 0.00000 -0.01662 1.94840 A5 1.95729 -0.00090 -0.03402 0.00000 -0.03410 1.92319 A6 1.90621 0.00248 0.00537 0.00000 0.00554 1.91175 A7 2.00142 0.00808 0.03433 0.00000 0.03441 2.03583 A8 2.15964 -0.01661 -0.05772 0.00000 -0.05750 2.10214 A9 2.11121 0.00887 0.03266 0.00000 0.03274 2.14395 A10 2.17935 -0.01327 -0.03940 0.00000 -0.03930 2.14006 A11 2.11134 0.00983 0.02127 0.00000 0.02126 2.13260 A12 1.99086 0.00347 0.01961 0.00000 0.01960 2.01047 A13 1.95343 -0.00537 -0.03488 0.00000 -0.03483 1.91860 A14 1.90309 -0.00226 -0.03536 0.00000 -0.03541 1.86768 A15 2.01283 0.00414 -0.00096 0.00000 -0.00089 2.01193 A16 1.86252 -0.00052 -0.01571 0.00000 -0.01552 1.84700 A17 1.88724 0.00057 0.02856 0.00000 0.02849 1.91574 A18 1.83552 0.00367 0.05939 0.00000 0.05945 1.89497 A19 1.93941 0.02241 0.06269 0.00000 0.06294 2.00235 A20 1.85668 -0.00399 0.05522 0.00000 0.05559 1.91227 A21 1.93052 -0.00479 -0.03089 0.00000 -0.03103 1.89949 A22 1.86548 -0.00469 0.03473 0.00000 0.03513 1.90061 A23 1.93560 -0.00980 -0.03624 0.00000 -0.03626 1.89934 A24 1.93367 0.00130 -0.09052 0.00000 -0.09060 1.84307 A25 2.00501 -0.00115 -0.05860 0.00000 -0.05846 1.94655 A26 1.85714 0.00486 0.07134 0.00000 0.07145 1.92859 A27 1.87151 0.00582 0.02784 0.00000 0.02791 1.89941 A28 1.96575 -0.00641 -0.04373 0.00000 -0.04385 1.92190 A29 1.90481 -0.00252 -0.00540 0.00000 -0.00552 1.89929 A30 1.85124 0.00013 0.01450 0.00000 0.01471 1.86594 D1 -1.83004 0.00460 0.09273 0.00000 0.09267 -1.73736 D2 1.46885 0.00113 -0.01209 0.00000 -0.01223 1.45662 D3 0.24087 0.00269 0.06327 0.00000 0.06327 0.30415 D4 -2.74342 -0.00078 -0.04156 0.00000 -0.04163 -2.78506 D5 2.42717 0.00255 0.01196 0.00000 0.01195 2.43911 D6 -0.55713 -0.00093 -0.09286 0.00000 -0.09296 -0.65009 D7 -1.08363 -0.00092 -0.01825 0.00000 -0.01833 -1.10195 D8 1.10426 -0.00627 -0.06247 0.00000 -0.06234 1.04192 D9 3.07937 -0.00123 0.00645 0.00000 0.00638 3.08575 D10 3.10578 0.00282 0.04178 0.00000 0.04168 -3.13572 D11 -0.98951 -0.00252 -0.00243 0.00000 -0.00233 -0.99184 D12 0.98560 0.00251 0.06649 0.00000 0.06639 1.05199 D13 0.91501 0.00315 0.08263 0.00000 0.08252 0.99753 D14 3.10290 -0.00220 0.03841 0.00000 0.03850 3.14140 D15 -1.20518 0.00284 0.10733 0.00000 0.10722 -1.09796 D16 -0.05378 0.00306 -0.00731 0.00000 -0.00732 -0.06110 D17 3.02278 0.00367 0.04521 0.00000 0.04528 3.06806 D18 -3.02860 -0.00036 -0.11829 0.00000 -0.11836 3.13622 D19 0.04796 0.00025 -0.06577 0.00000 -0.06576 -0.01780 D20 2.45828 0.00189 0.12563 0.00000 0.12578 2.58407 D21 -1.76838 -0.00344 0.06714 0.00000 0.06718 -1.70120 D22 0.29118 0.00229 0.11673 0.00000 0.11688 0.40805 D23 -0.62225 0.00105 0.07629 0.00000 0.07635 -0.54590 D24 1.43427 -0.00427 0.01779 0.00000 0.01775 1.45202 D25 -2.78936 0.00146 0.06739 0.00000 0.06744 -2.72191 D26 0.09767 -0.00392 -0.10106 0.00000 -0.10083 -0.00317 D27 2.12191 -0.00023 0.01866 0.00000 0.01861 2.14052 D28 -2.06015 -0.00379 -0.07530 0.00000 -0.07524 -2.13538 D29 -2.10371 -0.00032 -0.07711 0.00000 -0.07696 -2.18067 D30 -0.07948 0.00336 0.04262 0.00000 0.04249 -0.03699 D31 2.02166 -0.00019 -0.05135 0.00000 -0.05136 1.97030 D32 2.19463 -0.00173 -0.10367 0.00000 -0.10346 2.09117 D33 -2.06432 0.00196 0.01606 0.00000 0.01599 -2.04833 D34 0.03682 -0.00160 -0.07791 0.00000 -0.07786 -0.04104 D35 -0.69456 -0.00263 0.01819 0.00000 0.01810 -0.67646 D36 -2.82468 -0.00312 0.00058 0.00000 0.00053 -2.82415 D37 1.40739 0.00226 0.01181 0.00000 0.01171 1.41910 D38 -2.71336 -0.00688 -0.11311 0.00000 -0.11305 -2.82641 D39 1.43970 -0.00738 -0.13071 0.00000 -0.13062 1.30908 D40 -0.61142 -0.00200 -0.11949 0.00000 -0.11944 -0.73085 D41 1.46035 0.00017 -0.00453 0.00000 -0.00451 1.45584 D42 -0.66977 -0.00032 -0.02214 0.00000 -0.02208 -0.69185 D43 -2.72089 0.00506 -0.01092 0.00000 -0.01090 -2.73179 Item Value Threshold Converged? Maximum Force 0.091696 0.000450 NO RMS Force 0.012570 0.000300 NO Maximum Displacement 0.189506 0.001800 NO RMS Displacement 0.062057 0.001200 NO Predicted change in Energy=-4.386402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432542 0.039856 0.342663 2 1 0 -1.413402 -0.085589 1.443985 3 1 0 -2.501254 0.083328 0.059522 4 6 0 -0.711793 1.299661 -0.026618 5 1 0 -1.326251 2.169048 -0.231893 6 6 0 0.618612 1.307086 -0.150412 7 6 0 1.464655 0.102995 0.141457 8 1 0 2.354351 0.098783 -0.516363 9 1 0 1.164561 2.186931 -0.482028 10 1 0 1.853095 0.221611 1.175761 11 6 0 0.735378 -1.255255 0.042465 12 6 0 -0.751476 -1.160685 -0.337164 13 1 0 1.252233 -1.900439 -0.692086 14 1 0 0.823742 -1.781296 1.016188 15 1 0 -1.270390 -2.098562 -0.075315 16 1 0 -0.833299 -1.042824 -1.438560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108608 0.000000 3 H 1.106437 1.768810 0.000000 4 C 1.497650 2.138655 2.165423 0.000000 5 H 2.207911 2.810613 2.411593 1.084219 0.000000 6 C 2.460941 2.934403 3.357859 1.336172 2.128875 7 C 2.904862 3.164704 3.966803 2.489414 3.492438 8 H 3.883550 4.251225 4.889661 3.329143 4.232464 9 H 3.469149 3.939513 4.261058 2.124935 2.503404 10 H 3.394481 3.291856 4.497273 3.030934 3.985254 11 C 2.543091 2.819509 3.502554 2.937119 4.006425 12 C 1.538608 2.183224 2.183266 2.480184 3.380617 13 H 3.470370 3.868086 4.311486 3.813251 4.839533 14 H 2.976752 2.839585 3.930347 3.596888 4.667482 15 H 2.184909 2.526021 2.508754 3.444171 4.270846 16 H 2.168880 3.092229 2.508893 2.737805 3.466290 6 7 8 9 10 6 C 0.000000 7 C 1.500271 0.000000 8 H 2.146325 1.106483 0.000000 9 H 1.087270 2.195810 2.403569 0.000000 10 H 2.112094 1.111188 1.769075 2.661734 0.000000 11 C 2.572242 1.544826 2.183296 3.508267 2.171355 12 C 2.828765 2.595612 3.356268 3.859886 3.314133 13 H 3.314077 2.180290 2.289635 4.093703 2.890152 14 H 3.307739 2.174045 2.868130 4.255306 2.257580 15 H 3.895177 3.517714 4.261643 4.945690 4.087120 16 H 3.047859 3.014953 3.509248 3.916339 3.956031 11 12 13 14 15 11 C 0.000000 12 C 1.537465 0.000000 13 H 1.105878 2.165192 0.000000 14 H 1.110253 2.167494 1.765219 0.000000 15 H 2.179024 1.103381 2.604475 2.382735 0.000000 16 H 2.167789 1.110703 2.375325 3.052362 1.778783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403172 -0.272958 0.317487 2 1 0 -1.372181 -0.383334 1.420151 3 1 0 -2.450635 -0.470527 0.020856 4 6 0 -0.975740 1.113115 -0.055422 5 1 0 -1.765316 1.822397 -0.276830 6 6 0 0.321256 1.415750 -0.162975 7 6 0 1.409853 0.432347 0.151176 8 1 0 2.287390 0.621789 -0.495620 9 1 0 0.662323 2.392750 -0.496593 10 1 0 1.747470 0.641668 1.188933 11 6 0 1.002648 -1.054849 0.056743 12 6 0 -0.462434 -1.296389 -0.341994 13 1 0 1.660481 -1.573828 -0.664980 14 1 0 1.192084 -1.541225 1.036648 15 1 0 -0.763243 -2.324426 -0.077226 16 1 0 -0.552838 -1.207363 -1.445426 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6604740 4.5592830 2.5603707 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 146.4202865648 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000308 -0.000446 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.000236 0.003846 0.010321 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.254545239559E-02 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 0.9999 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 -0.001763621 -0.002340705 0.000850081 2 1 -0.000233648 -0.000364538 0.000699200 3 1 0.000634228 0.000380460 -0.000307746 4 6 -0.000659704 -0.000053282 -0.002654700 5 1 -0.000225297 0.000882143 0.000990279 6 6 0.001147991 -0.000425012 -0.002556263 7 6 -0.001459029 -0.000638141 0.000783365 8 1 -0.000277375 -0.000326804 -0.000651579 9 1 0.000260870 0.000725545 0.001608623 10 1 0.001320723 -0.000402773 0.000383181 11 6 -0.000484381 -0.000962137 0.002535682 12 6 0.002321079 0.002730724 -0.001550710 13 1 0.000316744 0.000405414 -0.000150181 14 1 0.000111814 0.001065176 -0.001090806 15 1 -0.000067153 0.000057773 -0.000086618 16 1 -0.000943241 -0.000733841 0.001198193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730724 RMS 0.001166314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001453985 RMS 0.000507859 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 22 24 ITU= 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 1 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00014 0.01191 0.01526 0.01858 0.02258 Eigenvalues --- 0.03037 0.03312 0.03612 0.04281 0.04833 Eigenvalues --- 0.05389 0.05947 0.06496 0.08097 0.08353 Eigenvalues --- 0.08765 0.09165 0.09846 0.11106 0.11803 Eigenvalues --- 0.12457 0.15879 0.16124 0.19518 0.20140 Eigenvalues --- 0.21511 0.26183 0.27796 0.28706 0.31180 Eigenvalues --- 0.32271 0.32574 0.32721 0.32816 0.32959 Eigenvalues --- 0.33458 0.35342 0.35583 0.38416 0.41154 Eigenvalues --- 0.46853 0.80940 RFO step: Lambda=-7.35682411D-04 EMin= 1.43284977D-04 Quartic linear search produced a step of -0.00196. Iteration 1 RMS(Cart)= 0.08049051 RMS(Int)= 0.00362216 Iteration 2 RMS(Cart)= 0.00447512 RMS(Int)= 0.00099365 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00099363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09497 0.00073 0.00000 0.00089 0.00089 2.09585 R2 2.09086 -0.00052 0.00000 -0.00189 -0.00188 2.08898 R3 2.83015 0.00143 0.00001 0.00214 0.00289 2.83304 R4 2.90755 -0.00082 0.00001 -0.00394 -0.00356 2.90399 R5 2.04888 0.00065 0.00000 0.00121 0.00121 2.05008 R6 2.52500 0.00145 0.00002 -0.00139 -0.00066 2.52434 R7 2.83510 0.00043 0.00000 0.00121 0.00128 2.83638 R8 2.05464 0.00023 0.00000 0.00049 0.00050 2.05514 R9 2.09095 0.00017 -0.00001 0.00291 0.00290 2.09385 R10 2.09984 0.00078 0.00000 0.00176 0.00176 2.10161 R11 2.91930 -0.00131 0.00000 -0.00167 -0.00256 2.91673 R12 2.90539 -0.00033 -0.00002 -0.00303 -0.00393 2.90146 R13 2.08981 0.00001 -0.00001 0.00121 0.00120 2.09101 R14 2.09807 -0.00145 0.00000 -0.00187 -0.00188 2.09620 R15 2.08509 -0.00004 -0.00001 0.00286 0.00285 2.08794 R16 2.09892 -0.00120 0.00000 -0.00230 -0.00230 2.09663 A1 1.84974 -0.00002 -0.00001 -0.00095 -0.00110 1.84864 A2 1.90904 0.00050 0.00001 0.00224 0.00216 1.91120 A3 1.92091 -0.00015 0.00001 0.00219 0.00235 1.92326 A4 1.94840 -0.00014 0.00000 -0.00030 0.00037 1.94877 A5 1.92319 0.00054 -0.00001 0.00689 0.00722 1.93041 A6 1.91175 -0.00069 0.00000 -0.00964 -0.01055 1.90119 A7 2.03583 0.00025 0.00001 -0.00236 -0.00187 2.03396 A8 2.10214 -0.00028 -0.00001 0.00639 0.00523 2.10737 A9 2.14395 0.00005 0.00001 -0.00308 -0.00259 2.14136 A10 2.14006 -0.00025 -0.00001 0.01209 0.01028 2.15033 A11 2.13260 0.00010 0.00000 -0.00660 -0.00584 2.12676 A12 2.01047 0.00015 0.00000 -0.00521 -0.00447 2.00600 A13 1.91860 -0.00021 -0.00001 -0.00332 -0.00243 1.91618 A14 1.86768 0.00070 -0.00001 0.00331 0.00487 1.87255 A15 2.01193 0.00011 0.00000 0.00226 -0.00165 2.01028 A16 1.84700 -0.00007 0.00000 -0.00672 -0.00721 1.83979 A17 1.91574 -0.00020 0.00000 0.00591 0.00746 1.92320 A18 1.89497 -0.00033 0.00001 -0.00238 -0.00172 1.89325 A19 2.00235 0.00013 0.00001 -0.01696 -0.02168 1.98066 A20 1.91227 -0.00052 0.00001 0.00198 0.00344 1.91572 A21 1.89949 -0.00016 0.00000 0.00578 0.00727 1.90676 A22 1.90061 0.00014 0.00000 0.00798 0.00980 1.91041 A23 1.89934 0.00025 -0.00001 0.00955 0.01061 1.90995 A24 1.84307 0.00017 -0.00001 -0.00766 -0.00844 1.83463 A25 1.94655 0.00068 -0.00001 -0.01516 -0.01845 1.92810 A26 1.92859 -0.00049 0.00001 0.00316 0.00417 1.93276 A27 1.89941 -0.00014 0.00000 0.00694 0.00796 1.90738 A28 1.92190 -0.00024 -0.00001 0.00473 0.00610 1.92799 A29 1.89929 0.00038 0.00000 0.00944 0.01006 1.90935 A30 1.86594 -0.00021 0.00000 -0.00863 -0.00918 1.85676 D1 -1.73736 0.00039 0.00002 0.06397 0.06377 -1.67359 D2 1.45662 -0.00026 0.00000 0.04423 0.04414 1.50076 D3 0.30415 0.00059 0.00001 0.06402 0.06399 0.36814 D4 -2.78506 -0.00006 -0.00001 0.04427 0.04436 -2.74070 D5 2.43911 0.00070 0.00000 0.06586 0.06607 2.50518 D6 -0.65009 0.00005 -0.00001 0.04612 0.04644 -0.60365 D7 -1.10195 0.00026 0.00000 0.04514 0.04481 -1.05715 D8 1.04192 0.00008 -0.00001 0.04285 0.04268 1.08460 D9 3.08575 -0.00054 0.00000 0.03832 0.03871 3.12446 D10 -3.13572 0.00006 0.00001 0.04093 0.04043 -3.09529 D11 -0.99184 -0.00012 0.00000 0.03863 0.03831 -0.95354 D12 1.05199 -0.00074 0.00001 0.03411 0.03433 1.08632 D13 0.99753 0.00035 0.00001 0.04320 0.04230 1.03983 D14 3.14140 0.00016 0.00001 0.04091 0.04018 -3.10161 D15 -1.09796 -0.00046 0.00002 0.03638 0.03620 -1.06175 D16 -0.06110 0.00017 0.00000 -0.01400 -0.01396 -0.07506 D17 3.06806 0.00080 0.00001 0.01450 0.01410 3.08216 D18 3.13622 -0.00053 -0.00002 -0.03505 -0.03487 3.10136 D19 -0.01780 0.00010 -0.00001 -0.00655 -0.00681 -0.02461 D20 2.58407 -0.00036 0.00002 -0.09666 -0.09755 2.48651 D21 -1.70120 -0.00017 0.00001 -0.10445 -0.10464 -1.80583 D22 0.40805 -0.00001 0.00002 -0.10361 -0.10432 0.30373 D23 -0.54590 -0.00096 0.00001 -0.12330 -0.12382 -0.66972 D24 1.45202 -0.00077 0.00000 -0.13108 -0.13090 1.32112 D25 -2.72191 -0.00060 0.00001 -0.13025 -0.13059 -2.85250 D26 -0.00317 -0.00017 -0.00002 0.18181 0.18101 0.17785 D27 2.14052 -0.00030 0.00000 0.18162 0.18098 2.32150 D28 -2.13538 -0.00047 -0.00001 0.17675 0.17681 -1.95857 D29 -2.18067 0.00019 -0.00001 0.17967 0.17939 -2.00128 D30 -0.03699 0.00006 0.00001 0.17949 0.17935 0.14237 D31 1.97030 -0.00011 -0.00001 0.17461 0.17519 2.14549 D32 2.09117 0.00056 -0.00002 0.18581 0.18492 2.27609 D33 -2.04833 0.00043 0.00000 0.18563 0.18489 -1.86344 D34 -0.04104 0.00026 -0.00001 0.18075 0.18072 0.13968 D35 -0.67646 -0.00059 0.00000 -0.15730 -0.15696 -0.83342 D36 -2.82415 -0.00026 0.00000 -0.15417 -0.15380 -2.97795 D37 1.41910 -0.00009 0.00000 -0.15194 -0.15212 1.26698 D38 -2.82641 -0.00011 -0.00002 -0.15402 -0.15359 -2.98000 D39 1.30908 0.00022 -0.00002 -0.15089 -0.15042 1.15866 D40 -0.73085 0.00039 -0.00002 -0.14866 -0.14874 -0.87959 D41 1.45584 -0.00052 0.00000 -0.15429 -0.15461 1.30123 D42 -0.69185 -0.00019 0.00000 -0.15116 -0.15145 -0.84330 D43 -2.73179 -0.00001 0.00000 -0.14893 -0.14976 -2.88156 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.312779 0.001800 NO RMS Displacement 0.080841 0.001200 NO Predicted change in Energy=-5.520056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442973 0.022190 0.330315 2 1 0 -1.445177 -0.132224 1.428588 3 1 0 -2.505398 0.070316 0.028758 4 6 0 -0.717419 1.293128 0.005010 5 1 0 -1.328582 2.179248 -0.129850 6 6 0 0.609946 1.302528 -0.144758 7 6 0 1.471925 0.095959 0.087686 8 1 0 2.290860 0.070661 -0.658242 9 1 0 1.148555 2.201958 -0.433986 10 1 0 1.972355 0.231843 1.071515 11 6 0 0.722716 -1.253401 0.102245 12 6 0 -0.734942 -1.148990 -0.368649 13 1 0 1.261539 -1.987318 -0.526570 14 1 0 0.749949 -1.675771 1.127585 15 1 0 -1.270141 -2.097383 -0.181860 16 1 0 -0.756991 -0.988096 -1.466186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109078 0.000000 3 H 1.105440 1.767658 0.000000 4 C 1.499178 2.141924 2.166264 0.000000 5 H 2.208560 2.790202 2.420258 1.084858 0.000000 6 C 2.465651 2.959301 3.354671 1.335821 2.127616 7 C 2.925909 3.218629 3.977842 2.496654 3.497179 8 H 3.862785 4.284157 4.845210 3.314223 4.222050 9 H 3.471536 3.955380 4.255514 2.121449 2.495841 10 H 3.501113 3.455368 4.600402 3.081987 4.016448 11 C 2.523758 2.777766 3.489748 2.927158 4.005593 12 C 1.536724 2.183646 2.186127 2.470601 3.389189 13 H 3.476601 3.819729 4.328054 3.867839 4.922031 14 H 2.885761 2.700318 3.854026 3.496813 4.556600 15 H 2.187415 2.546769 2.503824 3.440347 4.277347 16 H 2.172249 3.096100 2.532197 2.714768 3.484908 6 7 8 9 10 6 C 0.000000 7 C 1.500949 0.000000 8 H 2.146308 1.108018 0.000000 9 H 1.087532 2.193614 2.428493 0.000000 10 H 2.117037 1.112122 1.766207 2.612764 0.000000 11 C 2.570312 1.543470 2.188735 3.522554 2.169570 12 C 2.805136 2.574568 3.275193 3.844565 3.363068 13 H 3.375417 2.182112 2.304803 4.191822 2.825564 14 H 3.241716 2.177536 2.934895 4.199306 2.266365 15 H 3.885293 3.521694 4.196199 4.939432 4.184498 16 H 2.976852 2.925365 3.326130 3.856551 3.921416 11 12 13 14 15 11 C 0.000000 12 C 1.535385 0.000000 13 H 1.106514 2.171098 0.000000 14 H 1.109261 2.172812 1.759266 0.000000 15 H 2.182773 1.104888 2.557409 2.444006 0.000000 16 H 2.172531 1.109487 2.440447 3.077565 1.772944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413208 -0.272633 0.298548 2 1 0 -1.403436 -0.416618 1.398196 3 1 0 -2.456120 -0.451421 -0.021402 4 6 0 -0.965464 1.120395 -0.027850 5 1 0 -1.746817 1.856962 -0.182359 6 6 0 0.332752 1.408174 -0.155266 7 6 0 1.424880 0.411847 0.104425 8 1 0 2.244621 0.554580 -0.627254 9 1 0 0.675296 2.398902 -0.444831 10 1 0 1.866974 0.656743 1.095079 11 6 0 0.976343 -1.064923 0.120568 12 6 0 -0.461551 -1.273089 -0.375956 13 1 0 1.669259 -1.673106 -0.491276 14 1 0 1.072655 -1.465138 1.150622 15 1 0 -0.788537 -2.311655 -0.188236 16 1 0 -0.496406 -1.127873 -1.475346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6907108 4.5552790 2.5690553 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 146.5085563834 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000657 0.002033 0.005520 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318722815516E-02 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 0.9998 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 -0.001307452 -0.000760730 0.000081045 2 1 -0.000304602 -0.000181854 0.000373512 3 1 0.000392142 0.000356414 -0.000607164 4 6 -0.001695250 0.000262678 -0.000981007 5 1 -0.000240378 0.000405250 0.000150106 6 6 0.002006011 0.000311207 0.000000225 7 6 0.000031383 -0.000371265 0.000733266 8 1 -0.001265795 -0.000521678 -0.000691969 9 1 0.000506641 0.000523926 0.000858658 10 1 0.000956390 -0.000124532 -0.000151171 11 6 0.000670368 -0.001081405 0.000563768 12 6 0.000904435 -0.000895584 -0.000307496 13 1 -0.000022858 0.000769384 -0.000398393 14 1 -0.000647154 0.001177534 -0.000723766 15 1 0.000466231 0.000531170 0.000382234 16 1 -0.000450111 -0.000400517 0.000718152 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006011 RMS 0.000721508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002500082 RMS 0.000470639 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -6.42D-04 DEPred=-5.52D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-01 DXNew= 6.7119D-01 2.3611D+00 Trust test= 1.16D+00 RLast= 7.87D-01 DXMaxT set to 6.71D-01 ITU= 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00023 0.01098 0.01415 0.01845 0.02160 Eigenvalues --- 0.02894 0.03298 0.03637 0.04325 0.05296 Eigenvalues --- 0.05535 0.06256 0.06584 0.07916 0.08194 Eigenvalues --- 0.08732 0.09085 0.09850 0.11096 0.11800 Eigenvalues --- 0.12426 0.15891 0.16151 0.19452 0.19934 Eigenvalues --- 0.21464 0.26443 0.27810 0.28607 0.31250 Eigenvalues --- 0.32252 0.32542 0.32719 0.32816 0.32961 Eigenvalues --- 0.33283 0.35344 0.35445 0.38684 0.42344 Eigenvalues --- 0.45657 0.79774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 RFO step: Lambda=-8.12046305D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.88117 -1.88117 Iteration 1 RMS(Cart)= 0.12318593 RMS(Int)= 0.25870198 Iteration 2 RMS(Cart)= 0.11128914 RMS(Int)= 0.15561776 Iteration 3 RMS(Cart)= 0.10481663 RMS(Int)= 0.06436568 Iteration 4 RMS(Cart)= 0.05939915 RMS(Int)= 0.02253015 Iteration 5 RMS(Cart)= 0.00339795 RMS(Int)= 0.02225963 Iteration 6 RMS(Cart)= 0.00005294 RMS(Int)= 0.02225961 Iteration 7 RMS(Cart)= 0.00000140 RMS(Int)= 0.02225961 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.02225961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09585 0.00040 0.00167 0.00175 0.00341 2.09927 R2 2.08898 -0.00020 -0.00354 0.00056 -0.00299 2.08599 R3 2.83304 0.00120 0.00543 0.00039 0.02946 2.86249 R4 2.90399 0.00041 -0.00670 -0.00083 -0.00332 2.90067 R5 2.05008 0.00045 0.00227 0.00218 0.00445 2.05453 R6 2.52434 0.00250 -0.00125 -0.00846 0.00912 2.53345 R7 2.83638 0.00042 0.00241 0.00373 0.00361 2.84000 R8 2.05514 0.00046 0.00093 0.00383 0.00477 2.05990 R9 2.09385 -0.00046 0.00546 0.00163 0.00708 2.10093 R10 2.10161 0.00028 0.00332 0.00156 0.00488 2.10648 R11 2.91673 -0.00061 -0.00482 -0.01321 -0.03843 2.87830 R12 2.90146 -0.00049 -0.00739 0.00338 -0.02547 2.87599 R13 2.09101 -0.00030 0.00226 0.00093 0.00318 2.09419 R14 2.09620 -0.00113 -0.00353 0.00187 -0.00165 2.09454 R15 2.08794 -0.00062 0.00536 -0.00070 0.00466 2.09260 R16 2.09663 -0.00076 -0.00432 -0.00339 -0.00771 2.08891 A1 1.84864 0.00012 -0.00207 -0.01104 -0.01602 1.83262 A2 1.91120 -0.00008 0.00407 0.00810 0.00707 1.91827 A3 1.92326 -0.00013 0.00443 0.00964 0.02047 1.94373 A4 1.94877 -0.00006 0.00069 -0.00735 0.01127 1.96004 A5 1.93041 0.00014 0.01358 0.00060 0.01883 1.94925 A6 1.90119 0.00000 -0.01985 0.00024 -0.03970 1.86149 A7 2.03396 0.00020 -0.00352 -0.00874 -0.00251 2.03145 A8 2.10737 -0.00039 0.00984 0.02059 0.00551 2.11289 A9 2.14136 0.00019 -0.00487 -0.01001 -0.00482 2.13654 A10 2.15033 -0.00032 0.01933 0.02908 -0.00214 2.14819 A11 2.12676 0.00038 -0.01099 -0.01168 0.00171 2.12847 A12 2.00600 -0.00006 -0.00840 -0.01739 -0.00106 2.00494 A13 1.91618 -0.00010 -0.00456 -0.01259 0.00046 1.91663 A14 1.87255 0.00026 0.00916 0.01233 0.06032 1.93287 A15 2.01028 0.00028 -0.00311 -0.00892 -0.09896 1.91132 A16 1.83979 0.00020 -0.01356 0.00212 -0.02268 1.81710 A17 1.92320 -0.00049 0.01403 0.00757 0.04621 1.96940 A18 1.89325 -0.00013 -0.00323 0.00080 0.02184 1.91509 A19 1.98066 0.00056 -0.04078 -0.04408 -0.18085 1.79981 A20 1.91572 -0.00032 0.00648 0.02177 0.06698 1.98270 A21 1.90676 -0.00034 0.01368 0.00566 0.04238 1.94914 A22 1.91041 -0.00024 0.01843 0.02962 0.09144 2.00184 A23 1.90995 -0.00022 0.01996 0.00396 0.03969 1.94965 A24 1.83463 0.00057 -0.01587 -0.01474 -0.04801 1.78662 A25 1.92810 0.00045 -0.03472 -0.04349 -0.13863 1.78947 A26 1.93276 -0.00014 0.00784 0.01377 0.04720 1.97995 A27 1.90738 -0.00022 0.01498 0.00341 0.02969 1.93707 A28 1.92799 -0.00006 0.01147 0.01529 0.05715 1.98515 A29 1.90935 -0.00013 0.01892 0.00391 0.02852 1.93787 A30 1.85676 0.00007 -0.01727 0.00917 -0.01926 1.83750 D1 -1.67359 0.00019 0.11996 0.20983 0.32728 -1.34631 D2 1.50076 0.00006 0.08304 0.14873 0.22332 1.72408 D3 0.36814 0.00026 0.12037 0.19689 0.31877 0.68690 D4 -2.74070 0.00013 0.08345 0.13580 0.21481 -2.52589 D5 2.50518 0.00040 0.12429 0.19297 0.32242 2.82760 D6 -0.60365 0.00027 0.08736 0.13187 0.21846 -0.38519 D7 -1.05715 -0.00028 0.08429 0.00760 0.07817 -0.97897 D8 1.08460 -0.00014 0.08030 0.00649 0.08466 1.16927 D9 3.12446 -0.00026 0.07282 0.02776 0.10944 -3.04929 D10 -3.09529 -0.00044 0.07605 0.01492 0.07350 -3.02179 D11 -0.95354 -0.00030 0.07206 0.01382 0.07999 -0.87355 D12 1.08632 -0.00042 0.06458 0.03509 0.10477 1.19109 D13 1.03983 -0.00046 0.07957 0.02358 0.07412 1.11394 D14 -3.10161 -0.00031 0.07558 0.02247 0.08061 -3.02100 D15 -1.06175 -0.00044 0.06810 0.04374 0.10539 -0.95637 D16 -0.07506 0.00047 -0.02626 0.01493 -0.00177 -0.07683 D17 3.08216 0.00025 0.02652 0.01386 0.04619 3.12835 D18 3.10136 0.00033 -0.06559 -0.05010 -0.11215 2.98920 D19 -0.02461 0.00011 -0.01281 -0.05116 -0.06420 -0.08881 D20 2.48651 -0.00100 -0.18351 -0.33315 -0.52992 1.95659 D21 -1.80583 -0.00067 -0.19684 -0.33040 -0.52354 -2.32937 D22 0.30373 -0.00047 -0.19625 -0.32607 -0.51881 -0.21508 D23 -0.66972 -0.00079 -0.23292 -0.33214 -0.57475 -1.24447 D24 1.32112 -0.00046 -0.24625 -0.32939 -0.56836 0.75276 D25 -2.85250 -0.00025 -0.24566 -0.32506 -0.56364 2.86705 D26 0.17785 -0.00005 0.34052 0.45694 0.76458 0.94242 D27 2.32150 -0.00021 0.34045 0.48055 0.79826 3.11976 D28 -1.95857 0.00010 0.33262 0.47806 0.80506 -1.15351 D29 -2.00128 0.00028 0.33746 0.47457 0.80313 -1.19816 D30 0.14237 0.00012 0.33740 0.49818 0.83681 0.97917 D31 2.14549 0.00043 0.32956 0.49568 0.84361 2.98910 D32 2.27609 0.00037 0.34787 0.46751 0.79134 3.06744 D33 -1.86344 0.00021 0.34780 0.49112 0.82502 -1.03842 D34 0.13968 0.00052 0.33997 0.48863 0.83183 0.97151 D35 -0.83342 0.00016 -0.29527 -0.32590 -0.59761 -1.43103 D36 -2.97795 0.00007 -0.28932 -0.32403 -0.59782 2.70741 D37 1.26698 0.00009 -0.28616 -0.34643 -0.62826 0.63873 D38 -2.98000 0.00037 -0.28892 -0.34528 -0.61583 2.68736 D39 1.15866 0.00028 -0.28297 -0.34342 -0.61604 0.54262 D40 -0.87959 0.00030 -0.27981 -0.36582 -0.64647 -1.52607 D41 1.30123 -0.00006 -0.29085 -0.34617 -0.63667 0.66456 D42 -0.84330 -0.00015 -0.28490 -0.34431 -0.63688 -1.48019 D43 -2.88156 -0.00013 -0.28173 -0.36670 -0.66732 2.73431 Item Value Threshold Converged? Maximum Force 0.002500 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 1.549273 0.001800 NO RMS Displacement 0.369429 0.001200 NO Predicted change in Energy=-2.707542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462565 -0.067531 0.254106 2 1 0 -1.606804 -0.347183 1.319496 3 1 0 -2.482004 0.002704 -0.163408 4 6 0 -0.712135 1.245087 0.162408 5 1 0 -1.287551 2.145724 0.361846 6 6 0 0.608071 1.272338 -0.069206 7 6 0 1.451186 0.031403 -0.157695 8 1 0 1.814970 -0.103558 -1.199554 9 1 0 1.160361 2.208638 -0.150055 10 1 0 2.383292 0.143652 0.443256 11 6 0 0.653333 -1.162893 0.349276 12 6 0 -0.616272 -1.110931 -0.488345 13 1 0 1.206083 -2.121765 0.293269 14 1 0 0.433614 -1.078488 1.432382 15 1 0 -1.119997 -2.091226 -0.595666 16 1 0 -0.397361 -0.781326 -1.520508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110885 0.000000 3 H 1.103860 1.757100 0.000000 4 C 1.514767 2.162084 2.186803 0.000000 5 H 2.222776 2.689535 2.509012 1.087210 0.000000 6 C 2.487431 3.075225 3.342066 1.340645 2.131195 7 C 2.944370 3.417122 3.933299 2.501090 3.498708 8 H 3.585619 4.255996 4.421411 3.171757 4.137980 9 H 3.496288 4.043390 4.258303 2.128920 2.501654 10 H 3.856293 4.114557 4.904999 3.297530 4.182106 11 C 2.384512 2.591317 3.384051 2.774489 3.835900 12 C 1.534969 2.198353 2.196981 2.446118 3.432090 13 H 3.367951 3.480605 4.280644 3.877161 4.943114 14 H 2.450686 2.170450 3.495189 2.885234 3.808411 15 H 2.221443 2.635623 2.535045 3.445579 4.347027 16 H 2.189388 3.117187 2.608096 2.652855 3.592119 6 7 8 9 10 6 C 0.000000 7 C 1.502862 0.000000 8 H 2.151135 1.111765 0.000000 9 H 1.090054 2.196586 2.622253 0.000000 10 H 2.165170 1.114703 1.755826 2.472194 0.000000 11 C 2.471341 1.523133 2.206913 3.445813 2.169943 12 C 2.711949 2.385087 2.726088 3.780265 3.382195 13 H 3.465392 2.213499 2.583103 4.353276 2.557427 14 H 2.794921 2.189899 3.128213 3.719874 2.504644 15 H 3.817976 3.362790 3.595767 4.887477 4.283349 16 H 2.708266 2.436168 2.335977 3.639303 3.527603 11 12 13 14 15 11 C 0.000000 12 C 1.521909 0.000000 13 H 1.108199 2.225687 0.000000 14 H 1.108385 2.189179 1.727053 0.000000 15 H 2.213463 1.107355 2.490339 2.748149 0.000000 16 H 2.178450 1.105406 2.767237 3.081945 1.758800 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461376 -0.118695 0.166331 2 1 0 -1.650194 -0.364487 1.233102 3 1 0 -2.458258 -0.118981 -0.307729 4 6 0 -0.775073 1.227552 0.060845 5 1 0 -1.405972 2.103244 0.191823 6 6 0 0.552854 1.316194 -0.100652 7 6 0 1.461905 0.119468 -0.092548 8 1 0 1.889522 -0.035855 -1.106965 9 1 0 1.060212 2.276795 -0.190390 10 1 0 2.352170 0.304239 0.552317 11 6 0 0.699160 -1.095281 0.419836 12 6 0 -0.522862 -1.143276 -0.486015 13 1 0 1.302452 -2.024778 0.433150 14 1 0 0.415485 -0.981143 1.485209 15 1 0 -0.969075 -2.152420 -0.579598 16 1 0 -0.263987 -0.842384 -1.517698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8821316 4.6276963 2.7318483 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 147.8023045695 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996845 0.005501 0.019730 0.076689 Ang= 9.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612867712016E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0003 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 -0.006854916 0.010387447 -0.007975049 2 1 -0.000142946 0.000389695 -0.001335871 3 1 0.000821850 0.002138537 -0.001576514 4 6 -0.001996009 -0.001711450 0.005955404 5 1 -0.000608217 -0.001088459 -0.004095790 6 6 0.001319976 0.007625737 0.005243243 7 6 0.017330274 0.008329379 0.005724287 8 1 -0.002146053 -0.001961424 0.001293077 9 1 -0.001145542 -0.000623105 -0.000552623 10 1 -0.002340326 0.002266125 -0.000839867 11 6 0.013859184 -0.016041214 -0.004382329 12 6 -0.015895844 -0.015592804 0.006751382 13 1 -0.001015604 0.003156603 -0.005646955 14 1 0.000778612 0.001172222 0.000212729 15 1 0.000617867 0.003150370 0.003420137 16 1 -0.002582305 -0.001597659 -0.002195261 ------------------------------------------------------------------- Cartesian Forces: Max 0.017330274 RMS 0.006280194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014120127 RMS 0.003733758 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 25 DE= 9.32D-03 DEPred=-2.71D-02 R=-3.44D-01 Trust test=-3.44D-01 RLast= 3.45D+00 DXMaxT set to 3.36D-01 ITU= -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 -1 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69650. Iteration 1 RMS(Cart)= 0.13211701 RMS(Int)= 0.14503684 Iteration 2 RMS(Cart)= 0.10334832 RMS(Int)= 0.04805735 Iteration 3 RMS(Cart)= 0.04406740 RMS(Int)= 0.00461852 Iteration 4 RMS(Cart)= 0.00169243 RMS(Int)= 0.00431886 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00431886 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00431886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09927 -0.00136 -0.00238 0.00000 -0.00238 2.09689 R2 2.08599 -0.00003 0.00208 0.00000 0.00208 2.08807 R3 2.86249 0.00080 -0.02052 0.00000 -0.02413 2.83836 R4 2.90067 0.00633 0.00231 0.00000 0.00134 2.90201 R5 2.05453 -0.00133 -0.00310 0.00000 -0.00310 2.05143 R6 2.53345 0.00658 -0.00635 0.00000 -0.00949 2.52397 R7 2.84000 0.00871 -0.00252 0.00000 -0.00246 2.83754 R8 2.05990 -0.00107 -0.00332 0.00000 -0.00332 2.05658 R9 2.10093 -0.00168 -0.00493 0.00000 -0.00493 2.09600 R10 2.10648 -0.00218 -0.00340 0.00000 -0.00340 2.10309 R11 2.87830 0.01192 0.02677 0.00000 0.03052 2.90883 R12 2.87599 0.01412 0.01774 0.00000 0.02116 2.89715 R13 2.09419 -0.00295 -0.00222 0.00000 -0.00222 2.09197 R14 2.09454 0.00014 0.00115 0.00000 0.00115 2.09570 R15 2.09260 -0.00340 -0.00325 0.00000 -0.00325 2.08935 R16 2.08891 0.00106 0.00537 0.00000 0.00537 2.09429 A1 1.83262 0.00091 0.01116 0.00000 0.01171 1.84433 A2 1.91827 -0.00430 -0.00493 0.00000 -0.00411 1.91416 A3 1.94373 0.00008 -0.01425 0.00000 -0.01506 1.92867 A4 1.96004 0.00141 -0.00785 0.00000 -0.01103 1.94901 A5 1.94925 -0.00090 -0.01312 0.00000 -0.01435 1.93490 A6 1.86149 0.00262 0.02765 0.00000 0.03132 1.89281 A7 2.03145 -0.00259 0.00175 0.00000 -0.00055 2.03090 A8 2.11289 0.00394 -0.00384 0.00000 0.00179 2.11468 A9 2.13654 -0.00130 0.00336 0.00000 0.00106 2.13760 A10 2.14819 0.00154 0.00149 0.00000 0.01054 2.15873 A11 2.12847 -0.00131 -0.00119 0.00000 -0.00562 2.12285 A12 2.00494 -0.00006 0.00074 0.00000 -0.00371 2.00123 A13 1.91663 -0.00080 -0.00032 0.00000 -0.00517 1.91146 A14 1.93287 0.00154 -0.04201 0.00000 -0.04867 1.88421 A15 1.91132 -0.00178 0.06893 0.00000 0.08659 1.99791 A16 1.81710 0.00054 0.01580 0.00000 0.01829 1.83539 A17 1.96940 -0.00123 -0.03218 0.00000 -0.03745 1.93195 A18 1.91509 0.00193 -0.01521 0.00000 -0.01996 1.89513 A19 1.79981 0.00530 0.12596 0.00000 0.14620 1.94602 A20 1.98270 0.00105 -0.04665 0.00000 -0.05422 1.92847 A21 1.94914 -0.00608 -0.02952 0.00000 -0.03513 1.91402 A22 2.00184 -0.00085 -0.06368 0.00000 -0.07168 1.93016 A23 1.94965 -0.00294 -0.02765 0.00000 -0.03236 1.91728 A24 1.78662 0.00278 0.03344 0.00000 0.03750 1.82411 A25 1.78947 0.00420 0.09655 0.00000 0.10875 1.89822 A26 1.97995 0.00108 -0.03287 0.00000 -0.03733 1.94262 A27 1.93707 -0.00501 -0.02068 0.00000 -0.02375 1.91333 A28 1.98515 0.00139 -0.03981 0.00000 -0.04578 1.93936 A29 1.93787 -0.00285 -0.01986 0.00000 -0.02127 1.91660 A30 1.83750 0.00079 0.01342 0.00000 0.01588 1.85338 D1 -1.34631 -0.00099 -0.22795 0.00000 -0.22747 -1.57378 D2 1.72408 -0.00028 -0.15554 0.00000 -0.15442 1.56966 D3 0.68690 -0.00176 -0.22202 0.00000 -0.22227 0.46464 D4 -2.52589 -0.00104 -0.14961 0.00000 -0.14921 -2.67510 D5 2.82760 -0.00023 -0.22456 0.00000 -0.22586 2.60174 D6 -0.38519 0.00048 -0.15216 0.00000 -0.15281 -0.53800 D7 -0.97897 -0.00457 -0.05445 0.00000 -0.05241 -1.03138 D8 1.16927 0.00050 -0.05897 0.00000 -0.05840 1.11087 D9 -3.04929 -0.00127 -0.07623 0.00000 -0.07783 -3.12712 D10 -3.02179 -0.00518 -0.05119 0.00000 -0.04846 -3.07025 D11 -0.87355 -0.00011 -0.05571 0.00000 -0.05445 -0.92800 D12 1.19109 -0.00188 -0.07297 0.00000 -0.07389 1.11719 D13 1.11394 -0.00812 -0.05162 0.00000 -0.04667 1.06727 D14 -3.02100 -0.00305 -0.05614 0.00000 -0.05266 -3.07367 D15 -0.95637 -0.00482 -0.07340 0.00000 -0.07210 -1.02847 D16 -0.07683 0.00313 0.00123 0.00000 -0.00044 -0.07727 D17 3.12835 -0.00028 -0.03217 0.00000 -0.03279 3.09556 D18 2.98920 0.00385 0.07811 0.00000 0.07708 3.06629 D19 -0.08881 0.00044 0.04471 0.00000 0.04474 -0.04407 D20 1.95659 -0.00409 0.36909 0.00000 0.37166 2.32825 D21 -2.32937 -0.00302 0.36464 0.00000 0.36391 -1.96546 D22 -0.21508 -0.00079 0.36135 0.00000 0.36208 0.14700 D23 -1.24447 -0.00094 0.40031 0.00000 0.40185 -0.84262 D24 0.75276 0.00013 0.39586 0.00000 0.39410 1.14686 D25 2.86705 0.00236 0.39257 0.00000 0.39227 -3.02386 D26 0.94242 -0.00626 -0.53253 0.00000 -0.52958 0.41284 D27 3.11976 -0.00302 -0.55599 0.00000 -0.55288 2.56688 D28 -1.15351 -0.00289 -0.56072 0.00000 -0.56110 -1.71461 D29 -1.19816 -0.00309 -0.55937 0.00000 -0.55940 -1.75755 D30 0.97917 0.00015 -0.58283 0.00000 -0.58269 0.39648 D31 2.98910 0.00028 -0.58757 0.00000 -0.59092 2.39818 D32 3.06744 -0.00426 -0.55117 0.00000 -0.54816 2.51927 D33 -1.03842 -0.00102 -0.57463 0.00000 -0.57146 -1.60988 D34 0.97151 -0.00089 -0.57936 0.00000 -0.57969 0.39182 D35 -1.43103 0.00991 0.41623 0.00000 0.41432 -1.01671 D36 2.70741 0.00503 0.41638 0.00000 0.41485 3.12226 D37 0.63873 0.00509 0.43758 0.00000 0.43828 1.07700 D38 2.68736 0.00532 0.42892 0.00000 0.42604 3.11340 D39 0.54262 0.00044 0.42907 0.00000 0.42657 0.96919 D40 -1.52607 0.00051 0.45027 0.00000 0.45000 -1.07607 D41 0.66456 0.00438 0.44344 0.00000 0.44430 1.10886 D42 -1.48019 -0.00050 0.44359 0.00000 0.44483 -1.03535 D43 2.73431 -0.00044 0.46478 0.00000 0.46826 -3.08061 Item Value Threshold Converged? Maximum Force 0.014120 0.000450 NO RMS Force 0.003734 0.000300 NO Maximum Displacement 1.135123 0.001800 NO RMS Displacement 0.262658 0.001200 NO Predicted change in Energy=-7.406803D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454882 -0.003037 0.308698 2 1 0 -1.503239 -0.198957 1.399820 3 1 0 -2.504738 0.054718 -0.031015 4 6 0 -0.719265 1.282238 0.057844 5 1 0 -1.322280 2.184335 0.025280 6 6 0 0.604902 1.298102 -0.116005 7 6 0 1.476778 0.082709 0.015644 8 1 0 2.174541 0.032194 -0.845053 9 1 0 1.140131 2.218814 -0.340086 10 1 0 2.125991 0.221280 0.908884 11 6 0 0.706418 -1.240999 0.169731 12 6 0 -0.709475 -1.137716 -0.409057 13 1 0 1.262479 -2.070840 -0.307412 14 1 0 0.655613 -1.520629 1.241690 15 1 0 -1.250099 -2.097357 -0.312894 16 1 0 -0.656655 -0.920207 -1.494467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109626 0.000000 3 H 1.104961 1.764834 0.000000 4 C 1.501996 2.146964 2.168552 0.000000 5 H 2.209640 2.757207 2.436524 1.085572 0.000000 6 C 2.473064 2.997194 3.350088 1.335625 2.125888 7 C 2.947518 3.297845 3.981888 2.502650 3.500236 8 H 3.808555 4.314969 4.749613 3.279016 4.197255 9 H 3.477303 3.982499 4.250166 2.119641 2.489608 10 H 3.637746 3.686317 4.728087 3.153631 4.065085 11 C 2.494610 2.735244 3.468531 2.900314 3.983641 12 C 1.535676 2.187091 2.188101 2.464604 3.405907 13 H 3.469791 3.750704 4.334319 3.912015 4.989808 14 H 2.761838 2.536230 3.753573 3.338839 4.372467 15 H 2.194194 2.569317 2.506990 3.441060 4.295633 16 H 2.174803 3.100613 2.550996 2.695246 3.520066 6 7 8 9 10 6 C 0.000000 7 C 1.501559 0.000000 8 H 2.144249 1.109155 0.000000 9 H 1.088298 2.191534 2.471093 0.000000 10 H 2.126889 1.112905 1.764769 2.553818 0.000000 11 C 2.557144 1.539286 2.192303 3.523965 2.167902 12 C 2.783286 2.539589 3.142663 3.833027 3.409356 13 H 3.437851 2.188164 2.354500 4.291523 2.734748 14 H 3.129081 2.179034 3.012125 4.089034 2.303697 15 H 3.874137 3.506634 4.067720 4.933890 4.273969 16 H 2.900445 2.799609 3.056874 3.796641 3.849962 11 12 13 14 15 11 C 0.000000 12 C 1.533107 0.000000 13 H 1.107025 2.183954 0.000000 14 H 1.108995 2.176018 1.752351 0.000000 15 H 2.189574 1.105637 2.512724 2.526081 0.000000 16 H 2.174955 1.108248 2.533009 3.093397 1.770303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435086 -0.221727 0.263719 2 1 0 -1.481794 -0.404548 1.357183 3 1 0 -2.470726 -0.339365 -0.103092 4 6 0 -0.908464 1.160780 0.004225 5 1 0 -1.647230 1.953414 -0.062265 6 6 0 0.400337 1.386595 -0.136992 7 6 0 1.451871 0.329716 0.041795 8 1 0 2.172425 0.377711 -0.800062 9 1 0 0.786980 2.377544 -0.367034 10 1 0 2.045287 0.585909 0.947765 11 6 0 0.899832 -1.097930 0.204518 12 6 0 -0.497598 -1.233549 -0.411285 13 1 0 1.594893 -1.835364 -0.241113 14 1 0 0.864672 -1.364073 1.280530 15 1 0 -0.879752 -2.265929 -0.308409 16 1 0 -0.450110 -1.028609 -1.499383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7306181 4.5608313 2.5895858 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 146.6963112299 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 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.000360 0.003932 0.024558 Ang= 2.85 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998488 -0.006158 -0.015584 -0.052346 Ang= -6.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.365851452071E-02 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9998 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 -0.001771151 0.001208160 -0.001419730 2 1 -0.000139947 0.000027650 -0.000132780 3 1 0.000330598 0.000616778 -0.000906577 4 6 -0.002898852 0.000142140 0.001596269 5 1 -0.000419490 -0.000034837 -0.001023725 6 6 0.002906427 0.001332103 0.002051474 7 6 0.002535965 0.000478712 0.000671070 8 1 -0.001784500 -0.000837361 -0.000518068 9 1 0.000426593 0.000283059 0.000386424 10 1 0.000343943 0.000188710 -0.000735050 11 6 0.002069543 -0.002908075 -0.000441989 12 6 -0.000654135 -0.003868033 0.001112119 13 1 -0.000409777 0.001692915 -0.001205973 14 1 -0.000902452 0.001137346 -0.000548288 15 1 0.000760844 0.001186745 0.000991002 16 1 -0.000393609 -0.000646012 0.000123823 ------------------------------------------------------------------- Cartesian Forces: Max 0.003868033 RMS 0.001346095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003937681 RMS 0.000772639 Search for a local minimum. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 27 ITU= 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 0 ITU= -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00523 0.01162 0.01695 0.01989 Eigenvalues --- 0.02858 0.03313 0.03651 0.04108 0.04916 Eigenvalues --- 0.05305 0.05621 0.07147 0.07539 0.07925 Eigenvalues --- 0.08079 0.09001 0.09704 0.09807 0.11628 Eigenvalues --- 0.12213 0.15900 0.16147 0.18583 0.19170 Eigenvalues --- 0.21496 0.26215 0.27799 0.28118 0.31150 Eigenvalues --- 0.31620 0.32455 0.32722 0.32796 0.32975 Eigenvalues --- 0.33019 0.33735 0.35357 0.35739 0.38971 Eigenvalues --- 0.44699 0.80203 RFO step: Lambda=-6.77814408D-04 EMin= 6.72369564D-04 Quartic linear search produced a step of -0.05897. Iteration 1 RMS(Cart)= 0.03274159 RMS(Int)= 0.00054175 Iteration 2 RMS(Cart)= 0.00065923 RMS(Int)= 0.00006109 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09689 -0.00013 -0.00006 0.00267 0.00261 2.09950 R2 2.08807 0.00000 0.00005 -0.00134 -0.00128 2.08679 R3 2.83836 0.00049 -0.00031 -0.00011 -0.00045 2.83791 R4 2.90201 0.00164 0.00012 -0.00028 -0.00019 2.90182 R5 2.05143 0.00023 -0.00008 0.00193 0.00185 2.05329 R6 2.52397 0.00394 0.00002 -0.00314 -0.00317 2.52080 R7 2.83754 0.00136 -0.00007 0.00164 0.00154 2.83908 R8 2.05658 0.00037 -0.00009 -0.00020 -0.00029 2.05630 R9 2.09600 -0.00068 -0.00013 0.00060 0.00047 2.09647 R10 2.10309 -0.00037 -0.00009 0.00065 0.00057 2.10365 R11 2.90883 0.00104 0.00047 -0.00324 -0.00274 2.90609 R12 2.89715 0.00045 0.00025 0.00567 0.00603 2.90318 R13 2.09197 -0.00096 -0.00006 0.00001 -0.00005 2.09193 R14 2.09570 -0.00078 0.00003 -0.00490 -0.00487 2.09083 R15 2.08935 -0.00132 -0.00008 0.00027 0.00018 2.08953 R16 2.09429 -0.00027 0.00014 -0.00509 -0.00495 2.08934 A1 1.84433 0.00036 0.00025 -0.00121 -0.00099 1.84334 A2 1.91416 -0.00081 -0.00017 -0.00057 -0.00065 1.91352 A3 1.92867 -0.00023 -0.00032 -0.00128 -0.00161 1.92706 A4 1.94901 0.00001 -0.00001 -0.00755 -0.00760 1.94141 A5 1.93490 -0.00004 -0.00026 0.00311 0.00296 1.93786 A6 1.89281 0.00068 0.00049 0.00715 0.00750 1.90031 A7 2.03090 -0.00006 0.00018 -0.00435 -0.00426 2.02664 A8 2.11468 -0.00026 -0.00043 0.00732 0.00665 2.12133 A9 2.13760 0.00032 0.00022 -0.00291 -0.00278 2.13483 A10 2.15873 -0.00007 -0.00050 0.00683 0.00620 2.16493 A11 2.12285 0.00028 0.00023 -0.00376 -0.00352 2.11933 A12 2.00123 -0.00018 0.00028 -0.00354 -0.00325 1.99798 A13 1.91146 0.00019 0.00028 -0.00219 -0.00190 1.90956 A14 1.88421 0.00006 -0.00069 0.00784 0.00712 1.89133 A15 1.99791 -0.00007 0.00073 -0.00401 -0.00330 1.99461 A16 1.83539 0.00034 0.00026 0.00119 0.00145 1.83684 A17 1.93195 -0.00062 -0.00052 -0.00257 -0.00310 1.92885 A18 1.89513 0.00016 -0.00011 0.00051 0.00041 1.89554 A19 1.94602 0.00086 0.00204 -0.00329 -0.00110 1.94491 A20 1.92847 -0.00014 -0.00075 -0.00960 -0.01040 1.91807 A21 1.91402 -0.00076 -0.00043 0.00161 0.00106 1.91507 A22 1.93016 -0.00058 -0.00117 -0.00179 -0.00310 1.92706 A23 1.91728 -0.00040 -0.00043 0.01244 0.01198 1.92926 A24 1.82411 0.00100 0.00062 0.00115 0.00181 1.82592 A25 1.89822 0.00081 0.00176 0.00797 0.00972 1.90794 A26 1.94262 -0.00001 -0.00058 -0.00893 -0.00946 1.93317 A27 1.91333 -0.00055 -0.00035 0.00373 0.00322 1.91655 A28 1.93936 0.00014 -0.00067 -0.00338 -0.00409 1.93527 A29 1.91660 -0.00069 -0.00043 0.00710 0.00666 1.92326 A30 1.85338 0.00024 0.00020 -0.00653 -0.00631 1.84707 D1 -1.57378 -0.00017 -0.00589 0.06886 0.06298 -1.51080 D2 1.56966 0.00036 -0.00406 0.03603 0.03201 1.60167 D3 0.46464 -0.00023 -0.00569 0.06247 0.05684 0.52147 D4 -2.67510 0.00030 -0.00387 0.02963 0.02586 -2.64924 D5 2.60174 0.00018 -0.00569 0.06637 0.06071 2.66246 D6 -0.53800 0.00071 -0.00387 0.03353 0.02974 -0.50825 D7 -1.03138 -0.00083 -0.00152 -0.03755 -0.03898 -1.07036 D8 1.11087 -0.00011 -0.00155 -0.04221 -0.04374 1.06713 D9 -3.12712 -0.00016 -0.00186 -0.05329 -0.05514 3.10092 D10 -3.07025 -0.00110 -0.00148 -0.03717 -0.03858 -3.10883 D11 -0.92800 -0.00038 -0.00151 -0.04183 -0.04333 -0.97133 D12 1.11719 -0.00043 -0.00182 -0.05292 -0.05474 1.06246 D13 1.06727 -0.00154 -0.00162 -0.03453 -0.03604 1.03123 D14 -3.07367 -0.00082 -0.00165 -0.03919 -0.04079 -3.11446 D15 -1.02847 -0.00087 -0.00196 -0.05028 -0.05220 -1.08067 D16 -0.07727 0.00078 0.00013 0.01640 0.01656 -0.06072 D17 3.09556 -0.00029 -0.00079 0.03538 0.03459 3.13015 D18 3.06629 0.00135 0.00207 -0.01848 -0.01635 3.04993 D19 -0.04407 0.00028 0.00115 0.00050 0.00168 -0.04238 D20 2.32825 -0.00173 0.00933 -0.07385 -0.06451 2.26373 D21 -1.96546 -0.00120 0.00941 -0.06940 -0.05998 -2.02544 D22 0.14700 -0.00100 0.00924 -0.06566 -0.05643 0.09057 D23 -0.84262 -0.00072 0.01020 -0.09165 -0.08144 -0.92405 D24 1.14686 -0.00019 0.01028 -0.08720 -0.07690 1.06996 D25 -3.02386 0.00001 0.01011 -0.08346 -0.07336 -3.09722 D26 0.41284 -0.00006 -0.01386 0.05814 0.04433 0.45717 D27 2.56688 -0.00030 -0.01447 0.04661 0.03222 2.59910 D28 -1.71461 0.00039 -0.01439 0.04350 0.02915 -1.68546 D29 -1.75755 0.00024 -0.01437 0.06624 0.05186 -1.70569 D30 0.39648 0.00001 -0.01499 0.05471 0.03976 0.43624 D31 2.39818 0.00069 -0.01490 0.05160 0.03669 2.43486 D32 2.51927 0.00008 -0.01434 0.06592 0.05158 2.57085 D33 -1.60988 -0.00016 -0.01495 0.05438 0.03947 -1.57041 D34 0.39182 0.00053 -0.01487 0.05127 0.03640 0.42822 D35 -1.01671 0.00118 0.01081 -0.01469 -0.00382 -1.02053 D36 3.12226 0.00056 0.01079 -0.00668 0.00415 3.12642 D37 1.07700 0.00060 0.01120 -0.00100 0.01028 1.08729 D38 3.11340 0.00117 0.01119 0.00130 0.01249 3.12589 D39 0.96919 0.00054 0.01117 0.00930 0.02047 0.98966 D40 -1.07607 0.00059 0.01159 0.01498 0.02659 -1.04948 D41 1.10886 0.00052 0.01134 -0.00630 0.00509 1.11395 D42 -1.03535 -0.00011 0.01133 0.00171 0.01307 -1.02229 D43 -3.08061 -0.00006 0.01174 0.00739 0.01919 -3.06142 Item Value Threshold Converged? Maximum Force 0.003938 0.000450 NO RMS Force 0.000773 0.000300 NO Maximum Displacement 0.126150 0.001800 NO RMS Displacement 0.032703 0.001200 NO Predicted change in Energy=-3.694000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465812 -0.000602 0.285505 2 1 0 -1.555258 -0.194584 1.375785 3 1 0 -2.501945 0.069283 -0.089973 4 6 0 -0.718167 1.282293 0.060834 5 1 0 -1.314444 2.190601 0.065867 6 6 0 0.605921 1.299342 -0.100159 7 6 0 1.480932 0.082111 -0.000985 8 1 0 2.139165 0.027622 -0.892353 9 1 0 1.144519 2.228849 -0.273330 10 1 0 2.169473 0.214609 0.863645 11 6 0 0.711422 -1.236694 0.182160 12 6 0 -0.706688 -1.144993 -0.401584 13 1 0 1.270235 -2.067621 -0.289791 14 1 0 0.672867 -1.500530 1.255970 15 1 0 -1.246091 -2.102409 -0.278922 16 1 0 -0.659909 -0.962630 -1.491067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111008 0.000000 3 H 1.104282 1.764735 0.000000 4 C 1.501756 2.147320 2.162405 0.000000 5 H 2.207380 2.731846 2.436069 1.086552 0.000000 6 C 2.476019 3.013456 3.342450 1.333948 2.123607 7 C 2.961794 3.345221 3.983892 2.506052 3.502046 8 H 3.792625 4.340804 4.710143 3.262991 4.186177 9 H 3.478013 3.985147 4.241938 2.115947 2.482542 10 H 3.687256 3.781976 4.769973 3.181653 4.083953 11 C 2.505784 2.765605 3.479276 2.898920 3.982965 12 C 1.535575 2.186867 2.189638 2.470967 3.422582 13 H 3.476994 3.777012 4.340003 3.911343 4.993948 14 H 2.786671 2.585419 3.788840 3.332781 4.357775 15 H 2.187338 2.544295 2.515774 3.442432 4.307376 16 H 2.175128 3.100061 2.533970 2.729737 3.577055 6 7 8 9 10 6 C 0.000000 7 C 1.502375 0.000000 8 H 2.143754 1.109404 0.000000 9 H 1.088145 2.189938 2.493573 0.000000 10 H 2.133133 1.113206 1.766185 2.529902 0.000000 11 C 2.553882 1.537834 2.188955 3.522077 2.167166 12 C 2.790802 2.540069 3.116851 3.850484 3.423685 13 H 3.437109 2.179255 2.346948 4.298340 2.710648 14 H 3.111728 2.176617 3.016715 4.058261 2.309859 15 H 3.877346 3.505144 4.046392 4.947205 4.282534 16 H 2.941678 2.809810 3.028840 3.863208 3.864706 11 12 13 14 15 11 C 0.000000 12 C 1.536296 0.000000 13 H 1.107001 2.184483 0.000000 14 H 1.106419 2.185650 1.751519 0.000000 15 H 2.189502 1.105733 2.516590 2.529931 0.000000 16 H 2.180676 1.105629 2.527751 3.100297 1.764086 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446956 -0.210753 0.243954 2 1 0 -1.533702 -0.392978 1.336478 3 1 0 -2.471434 -0.309654 -0.156171 4 6 0 -0.899959 1.167102 0.003999 5 1 0 -1.628771 1.972377 -0.026988 6 6 0 0.409471 1.384913 -0.127797 7 6 0 1.458423 0.319733 0.021282 8 1 0 2.140060 0.348555 -0.853541 9 1 0 0.802999 2.382522 -0.312106 10 1 0 2.095770 0.575294 0.897470 11 6 0 0.896427 -1.097852 0.220146 12 6 0 -0.503318 -1.238599 -0.397195 13 1 0 1.588422 -1.842408 -0.218295 14 1 0 0.871119 -1.341573 1.299091 15 1 0 -0.892040 -2.264976 -0.262688 16 1 0 -0.456950 -1.074420 -1.489583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7346220 4.5437623 2.5766400 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 146.6079810669 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002223 -0.000090 0.003137 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.416707375652E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 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 -0.000388758 0.001254420 -0.001235989 2 1 0.000195376 0.000252480 -0.000724090 3 1 -0.000123584 -0.000026977 -0.001142930 4 6 -0.004407109 0.000101889 0.003687059 5 1 -0.000446584 -0.000215086 -0.001872068 6 6 0.005524488 0.001163071 0.003167528 7 6 0.001830907 0.001380482 0.000268322 8 1 -0.001592689 -0.000503585 -0.000405212 9 1 0.000610875 0.000415418 -0.000617206 10 1 -0.000105159 0.000529763 -0.001056609 11 6 0.000867119 -0.002314968 -0.002942107 12 6 -0.000534799 -0.004697028 0.003381011 13 1 -0.000781551 0.000777422 -0.001008582 14 1 -0.002019957 0.001059072 0.000108130 15 1 0.000873208 0.000600646 0.000948365 16 1 0.000498217 0.000222982 -0.000555621 ------------------------------------------------------------------- Cartesian Forces: Max 0.005524488 RMS 0.001786088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005426424 RMS 0.000960683 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -5.09D-04 DEPred=-3.69D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.6440D-01 8.5173D-01 Trust test= 1.38D+00 RLast= 2.84D-01 DXMaxT set to 5.64D-01 ITU= 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 0 ITU= 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00059 0.00473 0.01068 0.01665 0.01884 Eigenvalues --- 0.02873 0.03238 0.03684 0.04141 0.04661 Eigenvalues --- 0.05156 0.05331 0.05927 0.07413 0.08022 Eigenvalues --- 0.08264 0.09092 0.09497 0.10029 0.11687 Eigenvalues --- 0.12279 0.15885 0.16121 0.18671 0.19311 Eigenvalues --- 0.21768 0.25960 0.28107 0.28310 0.31182 Eigenvalues --- 0.31828 0.32503 0.32776 0.32819 0.32916 Eigenvalues --- 0.33215 0.34036 0.35357 0.35880 0.38906 Eigenvalues --- 0.47012 0.77060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-2.25188999D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.98345 -0.98345 Iteration 1 RMS(Cart)= 0.09952441 RMS(Int)= 0.00862427 Iteration 2 RMS(Cart)= 0.00877086 RMS(Int)= 0.00145118 Iteration 3 RMS(Cart)= 0.00008005 RMS(Int)= 0.00144871 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09950 -0.00077 0.00257 0.00041 0.00298 2.10248 R2 2.08679 0.00050 -0.00126 0.00149 0.00023 2.08702 R3 2.83791 0.00057 -0.00045 0.00026 0.00079 2.83870 R4 2.90182 0.00097 -0.00019 -0.00173 -0.00157 2.90025 R5 2.05329 0.00006 0.00182 0.00140 0.00322 2.05651 R6 2.52080 0.00543 -0.00312 0.00135 -0.00152 2.51927 R7 2.83908 0.00012 0.00152 -0.00265 -0.00183 2.83725 R8 2.05630 0.00076 -0.00028 0.00275 0.00247 2.05876 R9 2.09647 -0.00059 0.00046 -0.00072 -0.00026 2.09621 R10 2.10365 -0.00082 0.00056 -0.00291 -0.00235 2.10130 R11 2.90609 0.00215 -0.00270 -0.00011 -0.00387 2.90222 R12 2.90318 -0.00220 0.00593 0.00067 0.00682 2.90999 R13 2.09193 -0.00055 -0.00005 0.00111 0.00106 2.09299 R14 2.09083 -0.00008 -0.00479 -0.00007 -0.00485 2.08598 R15 2.08953 -0.00084 0.00018 0.00024 0.00042 2.08995 R16 2.08934 0.00061 -0.00487 0.00024 -0.00463 2.08471 A1 1.84334 0.00053 -0.00097 0.00076 -0.00062 1.84272 A2 1.91352 -0.00105 -0.00064 -0.00468 -0.00462 1.90890 A3 1.92706 -0.00025 -0.00158 -0.00242 -0.00387 1.92319 A4 1.94141 0.00021 -0.00747 -0.00411 -0.01081 1.93060 A5 1.93786 -0.00074 0.00291 -0.00669 -0.00248 1.93537 A6 1.90031 0.00123 0.00738 0.01637 0.02126 1.92158 A7 2.02664 0.00000 -0.00419 -0.00733 -0.01017 2.01648 A8 2.12133 -0.00040 0.00654 0.01292 0.01606 2.13739 A9 2.13483 0.00042 -0.00273 -0.00531 -0.00660 2.12823 A10 2.16493 -0.00105 0.00610 0.00365 0.00479 2.16972 A11 2.11933 0.00089 -0.00346 0.00183 0.00072 2.12005 A12 1.99798 0.00021 -0.00320 -0.00419 -0.00499 1.99299 A13 1.90956 0.00013 -0.00187 -0.01023 -0.01051 1.89905 A14 1.89133 -0.00055 0.00701 0.01218 0.02138 1.91271 A15 1.99461 0.00025 -0.00325 -0.01075 -0.02073 1.97388 A16 1.83684 0.00032 0.00143 0.00817 0.00886 1.84571 A17 1.92885 -0.00067 -0.00304 -0.00850 -0.01039 1.91846 A18 1.89554 0.00054 0.00041 0.01143 0.01408 1.90963 A19 1.94491 0.00137 -0.00108 -0.00894 -0.01494 1.92998 A20 1.91807 0.00022 -0.01023 0.00922 0.00099 1.91906 A21 1.91507 -0.00049 0.00104 -0.00216 -0.00024 1.91483 A22 1.92706 -0.00102 -0.00305 0.00139 -0.00022 1.92684 A23 1.92926 -0.00122 0.01178 -0.01020 0.00293 1.93219 A24 1.82592 0.00111 0.00178 0.01205 0.01306 1.83898 A25 1.90794 0.00053 0.00956 -0.00197 0.00447 1.91241 A26 1.93317 0.00036 -0.00930 -0.00020 -0.00794 1.92523 A27 1.91655 -0.00043 0.00317 -0.00408 -0.00071 1.91584 A28 1.93527 -0.00001 -0.00402 0.00036 -0.00268 1.93259 A29 1.92326 -0.00094 0.00655 -0.00378 0.00359 1.92685 A30 1.84707 0.00048 -0.00621 0.00985 0.00316 1.85022 D1 -1.51080 -0.00048 0.06194 0.05713 0.11912 -1.39168 D2 1.60167 0.00057 0.03148 0.06735 0.09882 1.70049 D3 0.52147 -0.00034 0.05589 0.05276 0.10929 0.63077 D4 -2.64924 0.00071 0.02544 0.06298 0.08899 -2.56025 D5 2.66246 -0.00030 0.05971 0.05281 0.11346 2.77592 D6 -0.50825 0.00075 0.02925 0.06303 0.09316 -0.41510 D7 -1.07036 -0.00086 -0.03834 -0.05846 -0.09673 -1.16709 D8 1.06713 -0.00028 -0.04301 -0.05947 -0.10231 0.96482 D9 3.10092 0.00025 -0.05423 -0.05000 -0.10356 2.99736 D10 -3.10883 -0.00090 -0.03794 -0.05381 -0.09208 3.08228 D11 -0.97133 -0.00033 -0.04261 -0.05482 -0.09766 -1.06899 D12 1.06246 0.00020 -0.05383 -0.04535 -0.09891 0.96355 D13 1.03123 -0.00152 -0.03544 -0.05537 -0.09131 0.93992 D14 -3.11446 -0.00095 -0.04012 -0.05637 -0.09689 3.07184 D15 -1.08067 -0.00042 -0.05133 -0.04691 -0.09814 -1.17881 D16 -0.06072 0.00076 0.01628 0.03480 0.05207 -0.00865 D17 3.13015 -0.00071 0.03402 0.00133 0.03604 -3.11699 D18 3.04993 0.00187 -0.01608 0.04565 0.03046 3.08039 D19 -0.04238 0.00040 0.00165 0.01218 0.01443 -0.02796 D20 2.26373 -0.00145 -0.06344 -0.17272 -0.23663 2.02711 D21 -2.02544 -0.00131 -0.05898 -0.16189 -0.22022 -2.24566 D22 0.09057 -0.00085 -0.05550 -0.14547 -0.20055 -0.10999 D23 -0.92405 -0.00006 -0.08009 -0.14121 -0.22152 -1.14557 D24 1.06996 0.00009 -0.07563 -0.13037 -0.20511 0.86485 D25 -3.09722 0.00054 -0.07214 -0.11395 -0.18544 3.00052 D26 0.45717 0.00002 0.04359 0.14479 0.18782 0.64499 D27 2.59910 -0.00019 0.03168 0.14690 0.17815 2.77725 D28 -1.68546 0.00099 0.02867 0.16532 0.19430 -1.49116 D29 -1.70569 0.00020 0.05101 0.17328 0.22444 -1.48124 D30 0.43624 -0.00001 0.03910 0.17540 0.21478 0.65102 D31 2.43486 0.00117 0.03608 0.19382 0.23092 2.66579 D32 2.57085 -0.00013 0.05072 0.16162 0.21153 2.78238 D33 -1.57041 -0.00033 0.03881 0.16373 0.20186 -1.36854 D34 0.42822 0.00084 0.03580 0.18215 0.21801 0.64623 D35 -1.02053 0.00131 -0.00376 -0.05432 -0.05662 -1.07715 D36 3.12642 0.00052 0.00409 -0.05298 -0.04790 3.07852 D37 1.08729 0.00052 0.01011 -0.06299 -0.05236 1.03493 D38 3.12589 0.00080 0.01228 -0.06089 -0.04755 3.07834 D39 0.98966 0.00001 0.02013 -0.05955 -0.03883 0.95083 D40 -1.04948 0.00001 0.02615 -0.06956 -0.04329 -1.09276 D41 1.11395 0.00077 0.00500 -0.07041 -0.06513 1.04881 D42 -1.02229 -0.00002 0.01285 -0.06907 -0.05641 -1.07870 D43 -3.06142 -0.00002 0.01888 -0.07908 -0.06087 -3.12229 Item Value Threshold Converged? Maximum Force 0.005426 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.358230 0.001800 NO RMS Displacement 0.103473 0.001200 NO Predicted change in Energy=-7.653831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483017 -0.004862 0.228466 2 1 0 -1.685089 -0.211388 1.302878 3 1 0 -2.475255 0.092419 -0.246621 4 6 0 -0.709260 1.276710 0.104373 5 1 0 -1.297748 2.189092 0.178845 6 6 0 0.616928 1.301826 -0.029272 7 6 0 1.487736 0.079164 -0.061135 8 1 0 1.975633 0.013414 -1.055173 9 1 0 1.164207 2.241524 -0.095268 10 1 0 2.314430 0.190964 0.674077 11 6 0 0.717210 -1.216983 0.230308 12 6 0 -0.689694 -1.162209 -0.393327 13 1 0 1.279478 -2.087150 -0.161306 14 1 0 0.654802 -1.375818 1.320887 15 1 0 -1.223112 -2.118904 -0.240580 16 1 0 -0.621029 -1.023151 -1.485551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112586 0.000000 3 H 1.104403 1.765675 0.000000 4 C 1.502174 2.145483 2.155105 0.000000 5 H 2.202322 2.678767 2.442044 1.088258 0.000000 6 C 2.486691 3.060021 3.327387 1.333142 2.120505 7 C 2.986018 3.465801 3.967351 2.507648 3.502614 8 H 3.689217 4.360256 4.524423 3.185767 4.119636 9 H 3.486954 4.011245 4.229331 2.116743 2.477724 10 H 3.828514 4.068591 4.878368 3.262837 4.157596 11 C 2.512019 2.816500 3.483364 2.875618 3.957784 12 C 1.534744 2.184487 2.187199 2.489259 3.453741 13 H 3.481267 3.801444 4.342328 3.916786 5.004402 14 H 2.764629 2.613678 3.796058 3.221254 4.222002 15 H 2.180992 2.496859 2.541230 3.451554 4.329009 16 H 2.172047 3.092979 2.493511 2.797320 3.680580 6 7 8 9 10 6 C 0.000000 7 C 1.501407 0.000000 8 H 2.135078 1.109269 0.000000 9 H 1.089450 2.186694 2.558183 0.000000 10 H 2.147143 1.111962 1.771048 2.473802 0.000000 11 C 2.534134 1.535789 2.179442 3.502438 2.174939 12 C 2.812697 2.528351 2.987323 3.887311 3.463407 13 H 3.455657 2.178606 2.386629 4.330711 2.637952 14 H 2.999024 2.172727 3.052904 3.917927 2.372243 15 H 3.889960 3.494624 3.929670 4.973302 4.322764 16 H 3.009785 2.773256 2.828842 3.972160 3.841222 11 12 13 14 15 11 C 0.000000 12 C 1.539902 0.000000 13 H 1.107564 2.187919 0.000000 14 H 1.103851 2.189025 1.758724 0.000000 15 H 2.190900 1.105953 2.504046 2.552825 0.000000 16 H 2.184634 1.103179 2.549048 3.102936 1.764406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477807 -0.098287 0.184141 2 1 0 -1.688552 -0.274906 1.262213 3 1 0 -2.463329 -0.096249 -0.314305 4 6 0 -0.799565 1.232022 0.020454 5 1 0 -1.456301 2.099462 0.043925 6 6 0 0.523744 1.352055 -0.087776 7 6 0 1.484190 0.198661 -0.049738 8 1 0 1.998424 0.129016 -1.030141 9 1 0 1.000473 2.327001 -0.183231 10 1 0 2.283021 0.403136 0.696264 11 6 0 0.806404 -1.138999 0.281802 12 6 0 -0.585901 -1.216893 -0.371435 13 1 0 1.441149 -1.979492 -0.060790 14 1 0 0.730948 -1.256849 1.376747 15 1 0 -1.049538 -2.204132 -0.188321 16 1 0 -0.502688 -1.118340 -1.467048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7478832 4.5322418 2.5675753 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 146.5835559954 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999218 0.006506 0.001185 0.038989 Ang= 4.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533841677375E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9997 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 0.000203628 0.001776122 -0.000372038 2 1 0.000544424 0.000586195 -0.001179844 3 1 -0.000479277 -0.000391079 -0.001199744 4 6 -0.005220438 -0.000045213 0.004393783 5 1 -0.000253017 -0.000297329 -0.001813729 6 6 0.006785846 0.002088606 0.002919368 7 6 0.000920651 0.000722566 -0.000463745 8 1 -0.000085005 -0.000055243 -0.000438381 9 1 -0.000080229 0.000351628 -0.001030032 10 1 -0.001081459 0.000328330 -0.001082804 11 6 -0.000456614 -0.002455643 -0.004426250 12 6 0.000162278 -0.004372346 0.005038106 13 1 -0.001027917 0.000859481 -0.000346500 14 1 -0.001997677 0.000327732 0.000842853 15 1 0.001015373 0.000369885 0.000525085 16 1 0.001049432 0.000206309 -0.001366129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006785846 RMS 0.002056929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005692943 RMS 0.001073294 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -1.17D-03 DEPred=-7.65D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 9.4920D-01 2.7531D+00 Trust test= 1.53D+00 RLast= 9.18D-01 DXMaxT set to 9.49D-01 ITU= 1 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 0 ITU= 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00309 0.00986 0.01614 0.01799 Eigenvalues --- 0.02889 0.03190 0.03625 0.04218 0.04337 Eigenvalues --- 0.05008 0.05368 0.05790 0.07426 0.07954 Eigenvalues --- 0.08257 0.09231 0.09296 0.09842 0.11720 Eigenvalues --- 0.12152 0.15876 0.16171 0.18404 0.19141 Eigenvalues --- 0.21813 0.25848 0.28195 0.28409 0.31306 Eigenvalues --- 0.31851 0.32523 0.32816 0.32820 0.32901 Eigenvalues --- 0.33294 0.33827 0.35398 0.35972 0.38904 Eigenvalues --- 0.46381 0.74985 RFO step: Lambda=-9.06275267D-04 EMin= 7.30272438D-04 Quartic linear search produced a step of 0.56111. Iteration 1 RMS(Cart)= 0.06186788 RMS(Int)= 0.00237617 Iteration 2 RMS(Cart)= 0.00254493 RMS(Int)= 0.00129002 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00129001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10248 -0.00135 0.00167 -0.00304 -0.00137 2.10112 R2 2.08702 0.00091 0.00013 0.00363 0.00376 2.09078 R3 2.83870 0.00033 0.00044 -0.00514 -0.00415 2.83455 R4 2.90025 0.00128 -0.00088 0.00397 0.00305 2.90330 R5 2.05651 -0.00024 0.00181 -0.00105 0.00076 2.05727 R6 2.51927 0.00569 -0.00086 0.00472 0.00416 2.52343 R7 2.83725 0.00076 -0.00103 0.00127 0.00005 2.83730 R8 2.05876 0.00033 0.00138 0.00010 0.00148 2.06025 R9 2.09621 0.00036 -0.00014 0.00043 0.00029 2.09650 R10 2.10130 -0.00149 -0.00132 -0.00692 -0.00824 2.09307 R11 2.90222 0.00251 -0.00217 0.00723 0.00440 2.90662 R12 2.90999 -0.00384 0.00382 -0.00263 0.00130 2.91129 R13 2.09299 -0.00107 0.00060 -0.00384 -0.00324 2.08975 R14 2.08598 0.00090 -0.00272 0.00424 0.00151 2.08749 R15 2.08995 -0.00074 0.00023 -0.00285 -0.00261 2.08733 R16 2.08471 0.00144 -0.00260 0.00563 0.00303 2.08774 A1 1.84272 0.00055 -0.00035 0.00516 0.00424 1.84696 A2 1.90890 -0.00109 -0.00259 -0.00835 -0.00996 1.89893 A3 1.92319 -0.00024 -0.00217 -0.00512 -0.00693 1.91626 A4 1.93060 0.00025 -0.00607 -0.00184 -0.00686 1.92374 A5 1.93537 -0.00096 -0.00139 -0.01179 -0.01173 1.92364 A6 1.92158 0.00142 0.01193 0.02094 0.02968 1.95126 A7 2.01648 0.00001 -0.00571 -0.00346 -0.00772 2.00875 A8 2.13739 -0.00042 0.00901 0.00620 0.01184 2.14923 A9 2.12823 0.00045 -0.00370 -0.00101 -0.00323 2.12499 A10 2.16972 -0.00182 0.00269 -0.00459 -0.00624 2.16348 A11 2.12005 0.00073 0.00040 0.00089 0.00294 2.12299 A12 1.99299 0.00113 -0.00280 0.00478 0.00360 1.99659 A13 1.89905 0.00016 -0.00590 -0.00230 -0.00712 1.89193 A14 1.91271 -0.00086 0.01200 -0.00632 0.00737 1.92008 A15 1.97388 0.00060 -0.01163 0.01241 -0.00438 1.96950 A16 1.84571 0.00011 0.00497 0.00622 0.01066 1.85637 A17 1.91846 -0.00035 -0.00583 -0.00885 -0.01400 1.90446 A18 1.90963 0.00030 0.00790 -0.00160 0.00817 1.91779 A19 1.92998 0.00131 -0.00838 0.02543 0.01290 1.94288 A20 1.91906 0.00030 0.00056 -0.00391 -0.00155 1.91751 A21 1.91483 -0.00023 -0.00013 -0.00856 -0.00790 1.90693 A22 1.92684 -0.00092 -0.00012 -0.01211 -0.01094 1.91590 A23 1.93219 -0.00129 0.00164 -0.01903 -0.01623 1.91596 A24 1.83898 0.00079 0.00733 0.01733 0.02396 1.86294 A25 1.91241 0.00046 0.00251 0.02077 0.01976 1.93217 A26 1.92523 0.00066 -0.00446 -0.00218 -0.00498 1.92025 A27 1.91584 -0.00021 -0.00040 -0.00722 -0.00702 1.90882 A28 1.93259 -0.00029 -0.00150 -0.00932 -0.00976 1.92283 A29 1.92685 -0.00102 0.00202 -0.01382 -0.01072 1.91613 A30 1.85022 0.00039 0.00177 0.01097 0.01211 1.86233 D1 -1.39168 -0.00038 0.06684 -0.03094 0.03587 -1.35581 D2 1.70049 0.00068 0.05545 0.00802 0.06337 1.76386 D3 0.63077 -0.00022 0.06133 -0.03066 0.03134 0.66210 D4 -2.56025 0.00084 0.04993 0.00830 0.05884 -2.50141 D5 2.77592 -0.00029 0.06367 -0.03250 0.03213 2.80806 D6 -0.41510 0.00077 0.05227 0.00646 0.05964 -0.35546 D7 -1.16709 -0.00059 -0.05428 -0.05834 -0.11244 -1.27953 D8 0.96482 -0.00022 -0.05741 -0.05769 -0.11488 0.84994 D9 2.99736 0.00051 -0.05811 -0.04989 -0.10721 2.89015 D10 3.08228 -0.00054 -0.05167 -0.05445 -0.10653 2.97575 D11 -1.06899 -0.00018 -0.05480 -0.05380 -0.10897 -1.17796 D12 0.96355 0.00056 -0.05550 -0.04601 -0.10130 0.86225 D13 0.93992 -0.00118 -0.05124 -0.05852 -0.11018 0.82974 D14 3.07184 -0.00082 -0.05436 -0.05787 -0.11262 2.95922 D15 -1.17881 -0.00008 -0.05507 -0.05007 -0.10495 -1.28375 D16 -0.00865 0.00072 0.02922 0.02511 0.05523 0.04659 D17 -3.11699 -0.00058 0.02023 -0.01699 0.00390 -3.11309 D18 3.08039 0.00183 0.01709 0.06649 0.08444 -3.11835 D19 -0.02796 0.00053 0.00810 0.02439 0.03311 0.00515 D20 2.02711 -0.00049 -0.13277 -0.00735 -0.14042 1.88668 D21 -2.24566 -0.00074 -0.12357 -0.00464 -0.12766 -2.37331 D22 -0.10999 -0.00057 -0.11253 -0.00274 -0.11475 -0.22473 D23 -1.14557 0.00072 -0.12430 0.03196 -0.09243 -1.23800 D24 0.86485 0.00047 -0.11509 0.03466 -0.07966 0.78519 D25 3.00052 0.00065 -0.10405 0.03656 -0.06676 2.93377 D26 0.64499 0.00030 0.10539 -0.04489 0.05996 0.70495 D27 2.77725 0.00021 0.09996 -0.04584 0.05371 2.83096 D28 -1.49116 0.00120 0.10902 -0.03206 0.07719 -1.41397 D29 -1.48124 -0.00007 0.12594 -0.04407 0.08192 -1.39932 D30 0.65102 -0.00015 0.12052 -0.04503 0.07567 0.72669 D31 2.66579 0.00084 0.12957 -0.03125 0.09916 2.76495 D32 2.78238 -0.00018 0.11869 -0.04564 0.07242 2.85480 D33 -1.36854 -0.00026 0.11327 -0.04660 0.06616 -1.30238 D34 0.64623 0.00073 0.12233 -0.03282 0.08965 0.73588 D35 -1.07715 0.00124 -0.03177 0.08200 0.05155 -1.02561 D36 3.07852 0.00030 -0.02688 0.07698 0.05109 3.12961 D37 1.03493 0.00062 -0.02938 0.07766 0.04863 1.08356 D38 3.07834 0.00060 -0.02668 0.07801 0.05229 3.13063 D39 0.95083 -0.00034 -0.02179 0.07299 0.05184 1.00267 D40 -1.09276 -0.00002 -0.02429 0.07367 0.04938 -1.04338 D41 1.04881 0.00096 -0.03655 0.07553 0.03923 1.08804 D42 -1.07870 0.00002 -0.03165 0.07051 0.03877 -1.03993 D43 -3.12229 0.00035 -0.03415 0.07119 0.03631 -3.08598 Item Value Threshold Converged? Maximum Force 0.005693 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.226690 0.001800 NO RMS Displacement 0.061640 0.001200 NO Predicted change in Energy=-7.196150D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488557 0.003398 0.190503 2 1 0 -1.774106 -0.194467 1.246700 3 1 0 -2.439806 0.116692 -0.363030 4 6 0 -0.700499 1.278409 0.133528 5 1 0 -1.292098 2.190067 0.197338 6 6 0 0.631044 1.309997 0.037972 7 6 0 1.492573 0.086157 -0.081583 8 1 0 1.887652 0.035818 -1.117049 9 1 0 1.181286 2.251097 0.024691 10 1 0 2.373087 0.175924 0.584317 11 6 0 0.730892 -1.213124 0.230691 12 6 0 -0.689980 -1.186165 -0.364126 13 1 0 1.287678 -2.080624 -0.169722 14 1 0 0.675218 -1.348670 1.325581 15 1 0 -1.214904 -2.131723 -0.139518 16 1 0 -0.633258 -1.108138 -1.464691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111863 0.000000 3 H 1.106395 1.769521 0.000000 4 C 1.499978 2.135684 2.149731 0.000000 5 H 2.195487 2.649433 2.435185 1.088660 0.000000 6 C 2.494630 3.083697 3.318870 1.335341 2.120943 7 C 2.994665 3.537552 3.942556 2.505454 3.501232 8 H 3.620709 4.364495 4.393402 3.131533 4.059459 9 H 3.493953 4.025970 4.221175 2.121104 2.480153 10 H 3.885505 4.216059 4.905600 3.296304 4.200013 11 C 2.531303 2.888763 3.489160 2.875075 3.959205 12 C 1.536359 2.180264 2.181589 2.514337 3.475158 13 H 3.490042 3.865018 4.331247 3.915087 5.002877 14 H 2.792564 2.708800 3.834328 3.196113 4.203085 15 H 2.177738 2.446889 2.570158 3.459503 4.335585 16 H 2.169498 3.080255 2.444889 2.873053 3.751608 6 7 8 9 10 6 C 0.000000 7 C 1.501435 0.000000 8 H 2.129945 1.109420 0.000000 9 H 1.090235 2.189785 2.590364 0.000000 10 H 2.149262 1.107603 1.774802 2.457624 0.000000 11 C 2.532439 1.538117 2.171256 3.499445 2.179750 12 C 2.852650 2.542080 2.950309 3.932885 3.483850 13 H 3.459857 2.178231 2.395146 4.337387 2.615090 14 H 2.954387 2.169541 3.058308 3.860926 2.399295 15 H 3.909535 3.500397 3.908920 4.997780 4.326991 16 H 3.115098 2.803300 2.790068 4.098206 3.858155 11 12 13 14 15 11 C 0.000000 12 C 1.540588 0.000000 13 H 1.105847 2.179216 0.000000 14 H 1.104652 2.178368 1.773921 0.000000 15 H 2.183346 1.104570 2.503286 2.516396 0.000000 16 H 2.178589 1.104785 2.512502 3.091211 1.772604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488985 0.002141 0.145185 2 1 0 -1.788689 -0.138009 1.206681 3 1 0 -2.432710 0.070222 -0.428276 4 6 0 -0.716355 1.282287 0.026001 5 1 0 -1.320404 2.187993 0.027734 6 6 0 0.616027 1.326360 -0.051154 7 6 0 1.494791 0.109460 -0.086298 8 1 0 1.906822 0.004536 -1.111010 9 1 0 1.154431 2.272492 -0.110877 10 1 0 2.363442 0.249634 0.586444 11 6 0 0.744798 -1.179752 0.289532 12 6 0 -0.666705 -1.206625 -0.327191 13 1 0 1.318810 -2.061369 -0.051291 14 1 0 0.673519 -1.252330 1.389490 15 1 0 -1.183087 -2.144610 -0.055882 16 1 0 -0.593558 -1.191780 -1.429452 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7190178 4.5276736 2.5416814 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 146.4168894954 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 0.004797 -0.001302 0.031082 Ang= 3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.602290302015E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9997 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 0.000135512 -0.000138198 0.000454148 2 1 0.000184435 0.000365150 -0.000508991 3 1 -0.000226113 -0.000432306 -0.000544305 4 6 -0.001512004 0.000420958 0.001224823 5 1 0.000129546 -0.000069220 0.000199498 6 6 0.003256627 0.001049790 0.000055980 7 6 -0.002416618 -0.000623872 -0.000847481 8 1 0.000967024 0.000642027 -0.000512599 9 1 -0.000544567 -0.000226949 -0.000322998 10 1 -0.000100568 -0.000172846 -0.000150401 11 6 -0.002041349 0.000092307 -0.001850725 12 6 0.002166340 0.000008857 0.002481350 13 1 -0.000167791 0.000235741 0.000725481 14 1 -0.000596196 -0.000638355 0.000654627 15 1 0.000332959 -0.000133532 -0.000245475 16 1 0.000432761 -0.000379551 -0.000812933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256627 RMS 0.000994217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003245370 RMS 0.000526626 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 30 DE= -6.84D-04 DEPred=-7.20D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 1.5964D+00 1.5796D+00 Trust test= 9.51D-01 RLast= 5.27D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 0 ITU= 0 0 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.00367 0.01064 0.01623 0.01783 Eigenvalues --- 0.02910 0.03177 0.03694 0.04194 0.04473 Eigenvalues --- 0.04912 0.05429 0.05727 0.07491 0.08042 Eigenvalues --- 0.08352 0.09362 0.09456 0.09782 0.11798 Eigenvalues --- 0.12189 0.15892 0.16157 0.18581 0.19036 Eigenvalues --- 0.21748 0.25855 0.28173 0.28453 0.31339 Eigenvalues --- 0.31980 0.32517 0.32772 0.32817 0.32841 Eigenvalues --- 0.33212 0.33677 0.35405 0.35579 0.38255 Eigenvalues --- 0.45090 0.74184 RFO step: Lambda=-3.04897722D-04 EMin= 6.11846279D-04 Quartic linear search produced a step of 0.08405. Iteration 1 RMS(Cart)= 0.05128225 RMS(Int)= 0.00133332 Iteration 2 RMS(Cart)= 0.00166760 RMS(Int)= 0.00041891 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00041890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10112 -0.00060 -0.00011 -0.00153 -0.00164 2.09947 R2 2.09078 0.00042 0.00032 0.00159 0.00191 2.09269 R3 2.83455 0.00052 -0.00035 0.00346 0.00337 2.83792 R4 2.90330 0.00019 0.00026 0.00167 0.00193 2.90523 R5 2.05727 -0.00012 0.00006 -0.00010 -0.00004 2.05723 R6 2.52343 0.00146 0.00035 0.00328 0.00380 2.52723 R7 2.83730 -0.00026 0.00000 -0.00169 -0.00175 2.83555 R8 2.06025 -0.00047 0.00012 -0.00103 -0.00090 2.05934 R9 2.09650 0.00079 0.00002 0.00356 0.00358 2.10008 R10 2.09307 -0.00018 -0.00069 -0.00162 -0.00232 2.09075 R11 2.90662 0.00036 0.00037 -0.00462 -0.00456 2.90206 R12 2.91129 -0.00325 0.00011 -0.00966 -0.00957 2.90172 R13 2.08975 -0.00053 -0.00027 -0.00173 -0.00200 2.08775 R14 2.08749 0.00076 0.00013 0.00340 0.00353 2.09102 R15 2.08733 -0.00009 -0.00022 0.00022 0.00000 2.08733 R16 2.08774 0.00081 0.00026 0.00239 0.00264 2.09039 A1 1.84696 0.00017 0.00036 -0.00123 -0.00101 1.84595 A2 1.89893 -0.00024 -0.00084 -0.00291 -0.00350 1.89543 A3 1.91626 -0.00013 -0.00058 0.00176 0.00140 1.91766 A4 1.92374 0.00011 -0.00058 0.00028 0.00006 1.92380 A5 1.92364 -0.00035 -0.00099 -0.00565 -0.00633 1.91731 A6 1.95126 0.00043 0.00249 0.00730 0.00885 1.96011 A7 2.00875 0.00028 -0.00065 -0.00085 -0.00108 2.00767 A8 2.14923 -0.00045 0.00100 0.00171 0.00181 2.15103 A9 2.12499 0.00017 -0.00027 -0.00100 -0.00085 2.12414 A10 2.16348 -0.00103 -0.00052 -0.00850 -0.01025 2.15323 A11 2.12299 0.00018 0.00025 0.00129 0.00211 2.12510 A12 1.99659 0.00085 0.00030 0.00724 0.00810 2.00469 A13 1.89193 -0.00018 -0.00060 0.00080 0.00083 1.89276 A14 1.92008 -0.00050 0.00062 0.00431 0.00541 1.92549 A15 1.96950 0.00075 -0.00037 -0.01094 -0.01309 1.95641 A16 1.85637 -0.00019 0.00090 -0.00522 -0.00456 1.85181 A17 1.90446 0.00043 -0.00118 0.01313 0.01225 1.91671 A18 1.91779 -0.00036 0.00069 -0.00161 -0.00022 1.91757 A19 1.94288 0.00010 0.00108 -0.01674 -0.01721 1.92567 A20 1.91751 0.00006 -0.00013 0.00574 0.00637 1.92388 A21 1.90693 0.00040 -0.00066 0.00668 0.00621 1.91314 A22 1.91590 -0.00009 -0.00092 0.01237 0.01190 1.92780 A23 1.91596 -0.00028 -0.00136 0.00059 -0.00025 1.91571 A24 1.86294 -0.00019 0.00201 -0.00823 -0.00649 1.85645 A25 1.93217 0.00020 0.00166 -0.00701 -0.00619 1.92598 A26 1.92025 0.00025 -0.00042 0.00429 0.00437 1.92462 A27 1.90882 0.00021 -0.00059 0.00428 0.00371 1.91253 A28 1.92283 -0.00032 -0.00082 0.00367 0.00314 1.92597 A29 1.91613 -0.00027 -0.00090 -0.00044 -0.00111 1.91501 A30 1.86233 -0.00008 0.00102 -0.00463 -0.00376 1.85858 D1 -1.35581 0.00021 0.00301 0.06852 0.07150 -1.28431 D2 1.76386 0.00039 0.00533 0.06079 0.06598 1.82984 D3 0.66210 0.00033 0.00263 0.06553 0.06832 0.73042 D4 -2.50141 0.00052 0.00495 0.05780 0.06279 -2.43862 D5 2.80806 0.00026 0.00270 0.06358 0.06641 2.87447 D6 -0.35546 0.00044 0.00501 0.05585 0.06089 -0.29457 D7 -1.27953 0.00011 -0.00945 -0.03263 -0.04213 -1.32166 D8 0.84994 0.00001 -0.00966 -0.02979 -0.03938 0.81056 D9 2.89015 0.00018 -0.00901 -0.03040 -0.03921 2.85094 D10 2.97575 0.00019 -0.00895 -0.02888 -0.03804 2.93771 D11 -1.17796 0.00009 -0.00916 -0.02603 -0.03529 -1.21325 D12 0.86225 0.00026 -0.00851 -0.02665 -0.03512 0.82713 D13 0.82974 0.00000 -0.00926 -0.03030 -0.03973 0.79001 D14 2.95922 -0.00010 -0.00947 -0.02745 -0.03698 2.92224 D15 -1.28375 0.00007 -0.00882 -0.02807 -0.03681 -1.32057 D16 0.04659 0.00002 0.00464 -0.00078 0.00402 0.05061 D17 -3.11309 -0.00004 0.00033 0.00162 0.00221 -3.11088 D18 -3.11835 0.00022 0.00710 -0.00902 -0.00186 -3.12021 D19 0.00515 0.00016 0.00278 -0.00661 -0.00367 0.00148 D20 1.88668 0.00071 -0.01180 -0.06778 -0.07957 1.80711 D21 -2.37331 0.00010 -0.01073 -0.07121 -0.08159 -2.45490 D22 -0.22473 -0.00020 -0.00964 -0.07786 -0.08716 -0.31189 D23 -1.23800 0.00077 -0.00777 -0.06998 -0.07783 -1.31583 D24 0.78519 0.00017 -0.00670 -0.07342 -0.07985 0.70534 D25 2.93377 -0.00014 -0.00561 -0.08007 -0.08542 2.84835 D26 0.70495 0.00059 0.00504 0.09710 0.10208 0.80702 D27 2.83096 0.00058 0.00451 0.10550 0.10989 2.94085 D28 -1.41397 0.00061 0.00649 0.10273 0.10936 -1.30461 D29 -1.39932 0.00002 0.00689 0.09411 0.10116 -1.29816 D30 0.72669 0.00001 0.00636 0.10250 0.10898 0.83567 D31 2.76495 0.00005 0.00833 0.09973 0.10845 2.87339 D32 2.85480 0.00021 0.00609 0.09376 0.09971 2.95451 D33 -1.30238 0.00020 0.00556 0.10215 0.10753 -1.19485 D34 0.73588 0.00023 0.00753 0.09938 0.10700 0.84288 D35 -1.02561 -0.00002 0.00433 -0.04444 -0.03958 -1.06519 D36 3.12961 -0.00025 0.00429 -0.04764 -0.04305 3.08657 D37 1.08356 0.00020 0.00409 -0.04390 -0.03966 1.04391 D38 3.13063 -0.00009 0.00440 -0.04900 -0.04416 3.08648 D39 1.00267 -0.00033 0.00436 -0.05219 -0.04763 0.95504 D40 -1.04338 0.00012 0.00415 -0.04846 -0.04423 -1.08761 D41 1.08804 0.00036 0.00330 -0.04661 -0.04313 1.04491 D42 -1.03993 0.00012 0.00326 -0.04981 -0.04660 -1.08653 D43 -3.08598 0.00057 0.00305 -0.04607 -0.04321 -3.12918 Item Value Threshold Converged? Maximum Force 0.003245 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.202346 0.001800 NO RMS Displacement 0.051473 0.001200 NO Predicted change in Energy=-1.805656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487954 0.001126 0.167239 2 1 0 -1.825542 -0.202993 1.205834 3 1 0 -2.411872 0.123859 -0.430803 4 6 0 -0.693898 1.275782 0.163462 5 1 0 -1.281792 2.185034 0.276503 6 6 0 0.639240 1.308789 0.062660 7 6 0 1.483720 0.082111 -0.120768 8 1 0 1.805424 0.032313 -1.183335 9 1 0 1.193555 2.246613 0.090738 10 1 0 2.411195 0.161160 0.477240 11 6 0 0.728071 -1.200876 0.255158 12 6 0 -0.677489 -1.192814 -0.363039 13 1 0 1.292572 -2.089106 -0.080911 14 1 0 0.652018 -1.278035 1.356363 15 1 0 -1.200617 -2.139756 -0.140076 16 1 0 -0.600411 -1.128557 -1.464663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110994 0.000000 3 H 1.107404 1.768953 0.000000 4 C 1.501761 2.133995 2.152095 0.000000 5 H 2.196337 2.619541 2.454752 1.088640 0.000000 6 C 2.499174 3.109257 3.310113 1.337350 2.122239 7 C 2.986696 3.576642 3.908133 2.499531 3.496879 8 H 3.559685 4.352862 4.284889 3.099465 4.036860 9 H 3.498364 4.044621 4.216301 2.123742 2.483071 10 H 3.914725 4.314324 4.907943 3.313976 4.215983 11 C 2.522559 2.901808 3.476307 2.857313 3.937562 12 C 1.537382 2.181544 2.178602 2.524172 3.490567 13 H 3.487402 3.864682 4.329266 3.915132 5.002337 14 H 2.762200 2.704936 3.814013 3.123538 4.110787 15 H 2.181830 2.439888 2.583721 3.466237 4.345565 16 H 2.174171 3.080448 2.432859 2.905233 3.804711 6 7 8 9 10 6 C 0.000000 7 C 1.500510 0.000000 8 H 2.131169 1.111316 0.000000 9 H 1.089756 2.194083 2.626932 0.000000 10 H 2.151453 1.106378 1.772306 2.445638 0.000000 11 C 2.518603 1.535702 2.179612 3.482656 2.176549 12 C 2.858848 2.520904 2.887677 3.941622 3.475526 13 H 3.463112 2.179980 2.445154 4.340246 2.574208 14 H 2.892315 2.173394 3.081789 3.783942 2.436974 15 H 3.913903 3.484642 3.852603 5.002556 4.326716 16 H 3.132109 2.759597 2.686039 4.126665 3.808428 11 12 13 14 15 11 C 0.000000 12 C 1.535524 0.000000 13 H 1.104788 2.182677 0.000000 14 H 1.106521 2.175132 1.770283 0.000000 15 H 2.181179 1.104569 2.494405 2.532617 0.000000 16 H 2.174369 1.106184 2.533932 3.090164 1.771242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489225 0.051484 0.115159 2 1 0 -1.848663 -0.074789 1.158792 3 1 0 -2.400018 0.152689 -0.506578 4 6 0 -0.667329 1.306132 0.040114 5 1 0 -1.236868 2.233006 0.080932 6 6 0 0.667720 1.304445 -0.038292 7 6 0 1.487938 0.050830 -0.123270 8 1 0 1.826307 -0.077468 -1.174017 9 1 0 1.242010 2.230261 -0.063272 10 1 0 2.406732 0.150824 0.484916 11 6 0 0.697987 -1.187740 0.324281 12 6 0 -0.696449 -1.192244 -0.318650 13 1 0 1.248360 -2.108254 0.059135 14 1 0 0.601727 -1.188586 1.426607 15 1 0 -1.243991 -2.110812 -0.042057 16 1 0 -0.599442 -1.204317 -1.420506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7213862 4.5471575 2.5551484 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 146.5245371542 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.003419 0.001290 0.017193 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611493528254E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9997 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 -0.000348200 0.000352306 -0.000494772 2 1 0.000202402 0.000072626 -0.000190251 3 1 0.000078111 0.000065212 -0.000266775 4 6 0.000187990 -0.000254702 0.000953644 5 1 0.000069663 -0.000221493 0.000012110 6 6 0.000084273 0.001419289 -0.000248042 7 6 0.000057487 0.000296394 -0.000204802 8 1 0.000279428 -0.000027693 0.000332088 9 1 -0.000579983 -0.000402912 -0.000360359 10 1 0.000423546 0.000123646 0.000246607 11 6 -0.000090435 -0.001082952 -0.000922332 12 6 -0.000039171 -0.000158903 0.001346242 13 1 -0.000159272 0.000079586 -0.000051643 14 1 -0.000054545 -0.000194632 0.000167404 15 1 -0.000068925 0.000154710 -0.000032286 16 1 -0.000042371 -0.000220483 -0.000286832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419289 RMS 0.000436454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129581 RMS 0.000225079 Search for a local minimum. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -9.20D-05 DEPred=-1.81D-04 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 2.6565D+00 1.3400D+00 Trust test= 5.10D-01 RLast= 4.47D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 0 ITU= 0 0 0 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00140 0.00390 0.00967 0.01622 0.01775 Eigenvalues --- 0.02891 0.03198 0.03678 0.04182 0.04486 Eigenvalues --- 0.04955 0.05358 0.05675 0.07148 0.07932 Eigenvalues --- 0.08293 0.09304 0.09438 0.09632 0.11765 Eigenvalues --- 0.12122 0.15888 0.16027 0.18253 0.18729 Eigenvalues --- 0.21642 0.25883 0.27996 0.28683 0.31035 Eigenvalues --- 0.31871 0.32448 0.32751 0.32836 0.32845 Eigenvalues --- 0.33104 0.33483 0.34460 0.35504 0.37655 Eigenvalues --- 0.44982 0.74045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.52951328D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68596 0.31404 Iteration 1 RMS(Cart)= 0.02136341 RMS(Int)= 0.00026999 Iteration 2 RMS(Cart)= 0.00032262 RMS(Int)= 0.00006029 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09947 -0.00025 0.00052 -0.00161 -0.00109 2.09839 R2 2.09269 0.00009 -0.00060 0.00121 0.00061 2.09330 R3 2.83792 -0.00016 -0.00106 -0.00038 -0.00144 2.83648 R4 2.90523 0.00003 -0.00061 -0.00021 -0.00078 2.90445 R5 2.05723 -0.00022 0.00001 -0.00086 -0.00085 2.05638 R6 2.52723 -0.00013 -0.00119 0.00106 -0.00015 2.52708 R7 2.83555 0.00080 0.00055 -0.00022 0.00031 2.83587 R8 2.05934 -0.00065 0.00028 -0.00228 -0.00199 2.05735 R9 2.10008 -0.00024 -0.00113 0.00086 -0.00027 2.09982 R10 2.09075 0.00050 0.00073 0.00061 0.00134 2.09209 R11 2.90206 0.00113 0.00143 0.00200 0.00346 2.90551 R12 2.90172 -0.00010 0.00301 -0.00537 -0.00240 2.89932 R13 2.08775 -0.00013 0.00063 -0.00122 -0.00059 2.08715 R14 2.09102 0.00018 -0.00111 0.00250 0.00139 2.09241 R15 2.08733 -0.00011 0.00000 -0.00033 -0.00033 2.08700 R16 2.09039 0.00027 -0.00083 0.00229 0.00146 2.09185 A1 1.84595 0.00015 0.00032 0.00137 0.00171 1.84766 A2 1.89543 -0.00014 0.00110 -0.00158 -0.00055 1.89488 A3 1.91766 -0.00014 -0.00044 -0.00034 -0.00083 1.91683 A4 1.92380 -0.00007 -0.00002 -0.00025 -0.00032 1.92348 A5 1.91731 -0.00003 0.00199 -0.00496 -0.00304 1.91428 A6 1.96011 0.00021 -0.00278 0.00554 0.00297 1.96308 A7 2.00767 -0.00022 0.00034 -0.00067 -0.00041 2.00726 A8 2.15103 0.00032 -0.00057 0.00160 0.00116 2.15219 A9 2.12414 -0.00009 0.00027 -0.00071 -0.00054 2.12361 A10 2.15323 -0.00026 0.00322 -0.00285 0.00049 2.15372 A11 2.12510 -0.00013 -0.00066 -0.00127 -0.00200 2.12311 A12 2.00469 0.00039 -0.00254 0.00417 0.00156 2.00626 A13 1.89276 0.00006 -0.00026 0.00064 0.00021 1.89298 A14 1.92549 0.00000 -0.00170 -0.00462 -0.00631 1.91918 A15 1.95641 -0.00006 0.00411 0.00587 0.01017 1.96658 A16 1.85181 -0.00013 0.00143 -0.00390 -0.00244 1.84937 A17 1.91671 -0.00004 -0.00385 0.00498 0.00109 1.91780 A18 1.91757 0.00017 0.00007 -0.00339 -0.00340 1.91417 A19 1.92567 -0.00003 0.00540 0.00542 0.01094 1.93661 A20 1.92388 0.00019 -0.00200 -0.00056 -0.00268 1.92121 A21 1.91314 -0.00003 -0.00195 0.00078 -0.00112 1.91201 A22 1.92780 0.00002 -0.00374 0.00126 -0.00247 1.92532 A23 1.91571 -0.00013 0.00008 -0.00346 -0.00348 1.91222 A24 1.85645 -0.00002 0.00204 -0.00382 -0.00177 1.85468 A25 1.92598 0.00012 0.00194 0.00528 0.00726 1.93324 A26 1.92462 -0.00001 -0.00137 -0.00067 -0.00212 1.92250 A27 1.91253 -0.00008 -0.00116 0.00021 -0.00090 1.91163 A28 1.92597 0.00009 -0.00098 -0.00045 -0.00143 1.92453 A29 1.91501 -0.00009 0.00035 -0.00234 -0.00202 1.91299 A30 1.85858 -0.00005 0.00118 -0.00233 -0.00115 1.85743 D1 -1.28431 -0.00005 -0.02245 0.01100 -0.01145 -1.29576 D2 1.82984 0.00013 -0.02072 0.01979 -0.00091 1.82892 D3 0.73042 0.00002 -0.02145 0.01161 -0.00988 0.72054 D4 -2.43862 0.00020 -0.01972 0.02039 0.00065 -2.43796 D5 2.87447 0.00009 -0.02086 0.00892 -0.01195 2.86252 D6 -0.29457 0.00027 -0.01912 0.01771 -0.00141 -0.29598 D7 -1.32166 -0.00007 0.01323 -0.01944 -0.00621 -1.32788 D8 0.81056 0.00012 0.01237 -0.01693 -0.00458 0.80598 D9 2.85094 0.00001 0.01231 -0.02003 -0.00775 2.84319 D10 2.93771 -0.00015 0.01195 -0.01803 -0.00606 2.93165 D11 -1.21325 0.00004 0.01108 -0.01552 -0.00443 -1.21768 D12 0.82713 -0.00007 0.01103 -0.01863 -0.00760 0.81953 D13 0.79001 -0.00020 0.01248 -0.01798 -0.00551 0.78450 D14 2.92224 -0.00001 0.01161 -0.01547 -0.00388 2.91836 D15 -1.32057 -0.00012 0.01156 -0.01857 -0.00705 -1.32762 D16 0.05061 -0.00018 -0.00126 -0.01579 -0.01707 0.03354 D17 -3.11088 -0.00022 -0.00069 -0.01234 -0.01309 -3.12397 D18 -3.12021 0.00002 0.00058 -0.00643 -0.00584 -3.12605 D19 0.00148 -0.00002 0.00115 -0.00298 -0.00186 -0.00038 D20 1.80711 0.00013 0.02499 0.02430 0.04926 1.85637 D21 -2.45490 0.00001 0.02562 0.01745 0.04301 -2.41190 D22 -0.31189 0.00018 0.02737 0.01387 0.04116 -0.27073 D23 -1.31583 0.00017 0.02444 0.02112 0.04555 -1.27028 D24 0.70534 0.00005 0.02508 0.01427 0.03931 0.74464 D25 2.84835 0.00022 0.02683 0.01069 0.03746 2.88581 D26 0.80702 -0.00023 -0.03206 -0.01375 -0.04587 0.76115 D27 2.94085 -0.00010 -0.03451 -0.00891 -0.04345 2.89740 D28 -1.30461 -0.00003 -0.03434 -0.01342 -0.04782 -1.35243 D29 -1.29816 -0.00024 -0.03177 -0.02184 -0.05368 -1.35184 D30 0.83567 -0.00010 -0.03422 -0.01700 -0.05126 0.78441 D31 2.87339 -0.00003 -0.03406 -0.02150 -0.05563 2.81777 D32 2.95451 -0.00015 -0.03131 -0.01804 -0.04938 2.90513 D33 -1.19485 -0.00002 -0.03377 -0.01320 -0.04696 -1.24181 D34 0.84288 0.00005 -0.03360 -0.01770 -0.05133 0.79155 D35 -1.06519 0.00034 0.01243 0.01917 0.03149 -1.03370 D36 3.08657 0.00021 0.01352 0.01678 0.03025 3.11682 D37 1.04391 0.00026 0.01245 0.02129 0.03370 1.07761 D38 3.08648 0.00010 0.01387 0.01538 0.02915 3.11563 D39 0.95504 -0.00003 0.01496 0.01299 0.02792 0.98296 D40 -1.08761 0.00003 0.01389 0.01750 0.03137 -1.05625 D41 1.04491 0.00019 0.01354 0.02138 0.03485 1.07975 D42 -1.08653 0.00006 0.01463 0.01899 0.03361 -1.05292 D43 -3.12918 0.00011 0.01357 0.02350 0.03706 -3.09212 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.083357 0.001800 NO RMS Displacement 0.021339 0.001200 NO Predicted change in Energy=-6.678289D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487786 0.004256 0.172807 2 1 0 -1.819243 -0.195076 1.213687 3 1 0 -2.414351 0.124020 -0.422331 4 6 0 -0.694683 1.278544 0.159485 5 1 0 -1.283594 2.187995 0.260688 6 6 0 0.637850 1.313150 0.052459 7 6 0 1.485852 0.085487 -0.108059 8 1 0 1.845764 0.041349 -1.158405 9 1 0 1.187429 2.252909 0.061907 10 1 0 2.392887 0.167737 0.521350 11 6 0 0.729547 -1.207057 0.240276 12 6 0 -0.683738 -1.193824 -0.356706 13 1 0 1.291559 -2.085173 -0.124305 14 1 0 0.666275 -1.314281 1.340511 15 1 0 -1.207312 -2.137304 -0.121328 16 1 0 -0.620235 -1.138082 -1.460435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110418 0.000000 3 H 1.107725 1.769895 0.000000 4 C 1.501000 2.132495 2.151440 0.000000 5 H 2.195025 2.621861 2.450535 1.088191 0.000000 6 C 2.499203 3.108135 3.309892 1.337272 2.121475 7 C 2.987977 3.570628 3.913033 2.499939 3.496618 8 H 3.589715 4.372069 4.324027 3.117909 4.051517 9 H 3.496500 4.044664 4.211825 2.121615 2.479855 10 H 3.899722 4.284041 4.899182 3.301201 4.203082 11 C 2.527528 2.909977 3.477773 2.865863 3.947091 12 C 1.536969 2.180138 2.176244 2.525703 3.489656 13 H 3.489806 3.878115 4.324710 3.916667 5.003958 14 H 2.782455 2.728829 3.829697 3.157494 4.151379 15 H 2.179784 2.434948 2.580916 3.465496 4.342806 16 H 2.173721 3.078605 2.426811 2.910286 3.803301 6 7 8 9 10 6 C 0.000000 7 C 1.500676 0.000000 8 H 2.131367 1.111175 0.000000 9 H 1.088703 2.194462 2.610280 0.000000 10 H 2.147553 1.107084 1.771128 2.451970 0.000000 11 C 2.528859 1.537532 2.181918 3.494687 2.176181 12 C 2.863377 2.530925 2.926901 3.944169 3.477133 13 H 3.465137 2.179398 2.428703 4.343325 2.589478 14 H 2.926308 2.174721 3.077906 3.825085 2.418386 15 H 3.916689 3.492006 3.891443 5.004230 4.322925 16 H 3.143273 2.785972 2.750169 4.133279 3.835563 11 12 13 14 15 11 C 0.000000 12 C 1.534254 0.000000 13 H 1.104475 2.179521 0.000000 14 H 1.107257 2.172002 1.769447 0.000000 15 H 2.178884 1.104394 2.499416 2.514889 0.000000 16 H 2.172346 1.106959 2.517375 3.087306 1.770964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488475 0.058590 0.120593 2 1 0 -1.842519 -0.064558 1.165827 3 1 0 -2.401465 0.161551 -0.498199 4 6 0 -0.663469 1.309917 0.039685 5 1 0 -1.230964 2.237891 0.070890 6 6 0 0.671142 1.305510 -0.044515 7 6 0 1.490617 0.050016 -0.109501 8 1 0 1.867142 -0.071019 -1.147908 9 1 0 1.243936 2.230438 -0.085611 10 1 0 2.388583 0.151281 0.530060 11 6 0 0.696228 -1.198599 0.307526 12 6 0 -0.705905 -1.190357 -0.315283 13 1 0 1.242111 -2.111812 0.011013 14 1 0 0.611552 -1.232430 1.411022 15 1 0 -1.256969 -2.103684 -0.029190 16 1 0 -0.622232 -1.208118 -1.418932 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076188 4.5447377 2.5444844 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 146.4423804774 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001096 -0.000160 0.001678 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617674876290E-02 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9997 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 -0.000284092 0.000073731 -0.000136113 2 1 -0.000002578 -0.000002831 0.000102776 3 1 0.000049732 0.000174830 -0.000085057 4 6 0.000354339 -0.000229906 -0.000033657 5 1 -0.000077011 0.000028819 0.000149863 6 6 -0.000589192 0.000035243 0.000198986 7 6 -0.000119668 -0.000031415 -0.000375726 8 1 -0.000097942 -0.000191235 0.000286983 9 1 -0.000041012 -0.000106739 -0.000202926 10 1 0.000397584 -0.000067848 0.000188115 11 6 0.000291223 0.000220724 0.000210572 12 6 0.000191065 0.000255322 -0.000041248 13 1 0.000063979 -0.000082483 -0.000121699 14 1 0.000049124 0.000094484 -0.000046009 15 1 -0.000124860 -0.000095572 -0.000024945 16 1 -0.000060692 -0.000075125 -0.000069915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589192 RMS 0.000185382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427650 RMS 0.000114914 Search for a local minimum. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 DE= -6.18D-05 DEPred=-6.68D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.6565D+00 6.3052D-01 Trust test= 9.26D-01 RLast= 2.10D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 0 ITU= 0 0 0 0 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00147 0.00364 0.00880 0.01619 0.01763 Eigenvalues --- 0.02813 0.03170 0.03621 0.04237 0.04493 Eigenvalues --- 0.04918 0.05380 0.05618 0.07400 0.08015 Eigenvalues --- 0.08355 0.09461 0.09562 0.09782 0.11879 Eigenvalues --- 0.12208 0.15876 0.16123 0.18502 0.19191 Eigenvalues --- 0.21713 0.25956 0.27980 0.28890 0.31086 Eigenvalues --- 0.32045 0.32180 0.32813 0.32824 0.32970 Eigenvalues --- 0.33271 0.33605 0.34789 0.35678 0.38167 Eigenvalues --- 0.45382 0.74351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-2.69486502D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98203 0.04727 -0.02930 Iteration 1 RMS(Cart)= 0.00537148 RMS(Int)= 0.00001701 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09839 0.00010 -0.00003 0.00022 0.00019 2.09858 R2 2.09330 0.00002 0.00004 0.00030 0.00035 2.09365 R3 2.83648 -0.00026 0.00012 -0.00070 -0.00058 2.83590 R4 2.90445 0.00012 0.00007 0.00025 0.00032 2.90477 R5 2.05638 0.00008 0.00001 0.00026 0.00028 2.05666 R6 2.52708 -0.00032 0.00011 -0.00037 -0.00025 2.52682 R7 2.83587 0.00018 -0.00006 0.00049 0.00044 2.83631 R8 2.05735 -0.00011 0.00001 -0.00053 -0.00052 2.05683 R9 2.09982 -0.00030 0.00011 -0.00085 -0.00074 2.09908 R10 2.09209 0.00043 -0.00009 0.00127 0.00117 2.09326 R11 2.90551 -0.00032 -0.00020 -0.00082 -0.00101 2.90451 R12 2.89932 0.00030 -0.00024 0.00032 0.00009 2.89941 R13 2.08715 0.00014 -0.00005 0.00022 0.00017 2.08733 R14 2.09241 -0.00006 0.00008 -0.00005 0.00003 2.09245 R15 2.08700 0.00014 0.00001 0.00028 0.00029 2.08729 R16 2.09185 0.00006 0.00005 0.00026 0.00031 2.09216 A1 1.84766 0.00002 -0.00006 0.00117 0.00111 1.84877 A2 1.89488 0.00003 -0.00009 0.00000 -0.00008 1.89480 A3 1.91683 0.00000 0.00006 0.00032 0.00038 1.91721 A4 1.92348 -0.00007 0.00001 -0.00175 -0.00173 1.92174 A5 1.91428 0.00017 -0.00013 0.00022 0.00010 1.91437 A6 1.96308 -0.00014 0.00021 0.00011 0.00028 1.96336 A7 2.00726 -0.00009 -0.00002 -0.00092 -0.00093 2.00633 A8 2.15219 0.00007 0.00003 0.00095 0.00096 2.15315 A9 2.12361 0.00002 -0.00002 0.00000 -0.00001 2.12360 A10 2.15372 0.00018 -0.00031 0.00022 -0.00010 2.15362 A11 2.12311 -0.00005 0.00010 -0.00019 -0.00009 2.12302 A12 2.00626 -0.00013 0.00021 -0.00005 0.00016 2.00642 A13 1.89298 0.00015 0.00002 0.00127 0.00130 1.89427 A14 1.91918 0.00014 0.00027 0.00151 0.00178 1.92096 A15 1.96658 -0.00014 -0.00057 -0.00111 -0.00169 1.96489 A16 1.84937 -0.00002 -0.00009 -0.00068 -0.00077 1.84860 A17 1.91780 -0.00013 0.00034 -0.00134 -0.00100 1.91680 A18 1.91417 0.00000 0.00005 0.00038 0.00044 1.91461 A19 1.93661 -0.00008 -0.00070 -0.00049 -0.00120 1.93541 A20 1.92121 -0.00002 0.00023 0.00010 0.00034 1.92155 A21 1.91201 0.00000 0.00020 -0.00039 -0.00019 1.91182 A22 1.92532 0.00002 0.00039 -0.00007 0.00032 1.92564 A23 1.91222 0.00006 0.00006 0.00050 0.00056 1.91279 A24 1.85468 0.00002 -0.00016 0.00040 0.00024 1.85492 A25 1.93324 0.00007 -0.00031 0.00153 0.00120 1.93444 A26 1.92250 -0.00011 0.00017 -0.00063 -0.00046 1.92204 A27 1.91163 0.00004 0.00012 0.00010 0.00023 1.91186 A28 1.92453 0.00006 0.00012 0.00035 0.00047 1.92500 A29 1.91299 -0.00003 0.00000 -0.00004 -0.00004 1.91296 A30 1.85743 -0.00003 -0.00009 -0.00142 -0.00151 1.85592 D1 -1.29576 0.00000 0.00230 0.00753 0.00983 -1.28593 D2 1.82892 0.00003 0.00195 0.00955 0.01150 1.84042 D3 0.72054 0.00000 0.00218 0.00798 0.01016 0.73070 D4 -2.43796 0.00004 0.00183 0.01000 0.01183 -2.42613 D5 2.86252 0.00006 0.00216 0.00706 0.00922 2.87174 D6 -0.29598 0.00010 0.00181 0.00908 0.01089 -0.28509 D7 -1.32788 0.00002 -0.00112 -0.00659 -0.00771 -1.33559 D8 0.80598 0.00007 -0.00107 -0.00555 -0.00662 0.79936 D9 2.84319 -0.00001 -0.00101 -0.00758 -0.00859 2.83460 D10 2.93165 -0.00010 -0.00101 -0.00831 -0.00932 2.92232 D11 -1.21768 -0.00005 -0.00095 -0.00728 -0.00824 -1.22591 D12 0.81953 -0.00013 -0.00089 -0.00930 -0.01020 0.80933 D13 0.78450 -0.00003 -0.00107 -0.00629 -0.00736 0.77714 D14 2.91836 0.00002 -0.00101 -0.00526 -0.00627 2.91209 D15 -1.32762 -0.00006 -0.00095 -0.00728 -0.00823 -1.33585 D16 0.03354 -0.00010 0.00042 -0.00502 -0.00460 0.02895 D17 -3.12397 -0.00017 0.00030 -0.00683 -0.00653 -3.13050 D18 -3.12605 -0.00006 0.00005 -0.00288 -0.00283 -3.12888 D19 -0.00038 -0.00013 -0.00007 -0.00468 -0.00475 -0.00514 D20 1.85637 -0.00014 -0.00322 -0.00311 -0.00633 1.85004 D21 -2.41190 -0.00001 -0.00316 -0.00239 -0.00555 -2.41745 D22 -0.27073 0.00000 -0.00329 -0.00158 -0.00487 -0.27560 D23 -1.27028 -0.00007 -0.00310 -0.00142 -0.00452 -1.27479 D24 0.74464 0.00006 -0.00305 -0.00070 -0.00374 0.74090 D25 2.88581 0.00007 -0.00318 0.00012 -0.00306 2.88276 D26 0.76115 -0.00002 0.00382 0.00326 0.00708 0.76822 D27 2.89740 -0.00006 0.00400 0.00290 0.00690 2.90430 D28 -1.35243 -0.00004 0.00406 0.00321 0.00727 -1.34515 D29 -1.35184 -0.00003 0.00393 0.00333 0.00726 -1.34458 D30 0.78441 -0.00007 0.00411 0.00297 0.00709 0.79149 D31 2.81777 -0.00005 0.00418 0.00328 0.00746 2.82522 D32 2.90513 0.00006 0.00381 0.00470 0.00851 2.91364 D33 -1.24181 0.00002 0.00399 0.00435 0.00834 -1.23347 D34 0.79155 0.00004 0.00406 0.00465 0.00871 0.80026 D35 -1.03370 -0.00009 -0.00173 0.00006 -0.00165 -1.03535 D36 3.11682 -0.00004 -0.00180 -0.00040 -0.00220 3.11462 D37 1.07761 -0.00002 -0.00177 0.00114 -0.00062 1.07699 D38 3.11563 -0.00002 -0.00182 0.00032 -0.00149 3.11414 D39 0.98296 0.00002 -0.00190 -0.00015 -0.00204 0.98092 D40 -1.05625 0.00005 -0.00186 0.00140 -0.00046 -1.05671 D41 1.07975 -0.00010 -0.00189 -0.00041 -0.00230 1.07746 D42 -1.05292 -0.00005 -0.00197 -0.00088 -0.00285 -1.05576 D43 -3.09212 -0.00003 -0.00193 0.00067 -0.00126 -3.09339 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.021325 0.001800 NO RMS Displacement 0.005372 0.001200 NO Predicted change in Energy=-5.434097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488697 0.004477 0.170167 2 1 0 -1.828238 -0.195690 1.208385 3 1 0 -2.410083 0.127742 -0.432591 4 6 0 -0.694246 1.277623 0.164411 5 1 0 -1.282921 2.186672 0.271973 6 6 0 0.637929 1.312702 0.054789 7 6 0 1.485767 0.085330 -0.110909 8 1 0 1.838707 0.039414 -1.163130 9 1 0 1.187036 2.252419 0.063984 10 1 0 2.397976 0.166649 0.512206 11 6 0 0.730438 -1.205814 0.242351 12 6 0 -0.682537 -1.194086 -0.355513 13 1 0 1.292668 -2.085331 -0.118777 14 1 0 0.667082 -1.308445 1.343036 15 1 0 -1.206332 -2.137401 -0.119256 16 1 0 -0.618329 -1.141612 -1.459526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110519 0.000000 3 H 1.107910 1.770863 0.000000 4 C 1.500695 2.132246 2.150054 0.000000 5 H 2.194239 2.617229 2.450734 1.088337 0.000000 6 C 2.499460 3.112556 3.306364 1.337138 2.121475 7 C 2.988808 3.578007 3.909338 2.499964 3.496837 8 H 3.584762 4.373310 4.312042 3.116309 4.051518 9 H 3.496292 4.049045 4.207149 2.121211 2.479570 10 H 3.905062 4.298469 4.900161 3.304098 4.205616 11 C 2.528749 2.915543 3.478043 2.864133 3.945054 12 C 1.537136 2.180643 2.176599 2.525827 3.490519 13 H 3.490956 3.882288 4.325105 3.916310 5.003635 14 H 2.783301 2.735503 3.832026 3.151209 4.143131 15 H 2.179710 2.433031 2.584195 3.464836 4.342411 16 H 2.174157 3.078376 2.424095 2.914726 3.810150 6 7 8 9 10 6 C 0.000000 7 C 1.500909 0.000000 8 H 2.132243 1.110785 0.000000 9 H 1.088426 2.194562 2.613020 0.000000 10 H 2.149520 1.107705 1.770797 2.453103 0.000000 11 C 2.527184 1.536999 2.180419 3.492802 2.176502 12 C 2.862860 2.529482 2.920692 3.943308 3.477657 13 H 3.464887 2.179247 2.429686 4.342883 2.586747 14 H 2.920761 2.174123 3.077385 3.819172 2.421193 15 H 3.915968 3.491131 3.885931 5.003229 4.324168 16 H 3.145630 2.784128 2.742207 4.135198 3.833715 11 12 13 14 15 11 C 0.000000 12 C 1.534300 0.000000 13 H 1.104567 2.179862 0.000000 14 H 1.107274 2.172468 1.769691 0.000000 15 H 2.179379 1.104546 2.499543 2.516972 0.000000 16 H 2.172481 1.107123 2.517960 3.087793 1.770217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489838 0.050421 0.116914 2 1 0 -1.851520 -0.074434 1.159434 3 1 0 -2.397843 0.150467 -0.509968 4 6 0 -0.670664 1.305611 0.042507 5 1 0 -1.243258 2.230429 0.078920 6 6 0 0.663671 1.308920 -0.043959 7 6 0 1.490140 0.057931 -0.112543 8 1 0 1.860652 -0.063889 -1.152603 9 1 0 1.230802 2.236956 -0.086172 10 1 0 2.392613 0.163500 0.521026 11 6 0 0.703582 -1.192968 0.310476 12 6 0 -0.698109 -1.194852 -0.313491 13 1 0 1.254798 -2.104596 0.018651 14 1 0 0.618793 -1.221455 1.414132 15 1 0 -1.244344 -2.110721 -0.025686 16 1 0 -0.613389 -1.216639 -1.417152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7102752 4.5431891 2.5450711 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 146.4462009312 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000366 0.000090 -0.002865 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618355495229E-02 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 0.9997 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 -0.000176923 -0.000076047 -0.000042256 2 1 -0.000016468 -0.000056946 -0.000001391 3 1 0.000048249 0.000056189 0.000007461 4 6 0.000256861 -0.000003474 -0.000119146 5 1 -0.000022011 0.000044037 0.000103384 6 6 -0.000250116 -0.000084728 0.000051987 7 6 0.000089686 0.000152858 -0.000203778 8 1 -0.000023302 -0.000042057 0.000089525 9 1 0.000059507 -0.000007857 -0.000042943 10 1 0.000044060 0.000030940 0.000069513 11 6 0.000096656 0.000008390 0.000301226 12 6 -0.000026981 0.000056680 -0.000107357 13 1 0.000005838 -0.000062262 -0.000101635 14 1 0.000001492 0.000037888 -0.000053899 15 1 -0.000056420 -0.000052975 0.000040011 16 1 -0.000030127 -0.000000638 0.000009298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301226 RMS 0.000097135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183461 RMS 0.000044958 Search for a local minimum. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 DE= -6.81D-06 DEPred=-5.43D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 2.6565D+00 1.3710D-01 Trust test= 1.25D+00 RLast= 4.57D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 -1 ITU= 0 0 0 0 0 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00128 0.00337 0.00814 0.01641 0.01800 Eigenvalues --- 0.02779 0.03206 0.03582 0.04241 0.04494 Eigenvalues --- 0.04940 0.05374 0.05671 0.07302 0.07983 Eigenvalues --- 0.08366 0.09498 0.09634 0.09742 0.11653 Eigenvalues --- 0.12155 0.15942 0.16088 0.18489 0.18900 Eigenvalues --- 0.21712 0.25871 0.28077 0.29210 0.31076 Eigenvalues --- 0.31954 0.32558 0.32731 0.32837 0.33144 Eigenvalues --- 0.33235 0.34024 0.35389 0.35686 0.38048 Eigenvalues --- 0.44875 0.74162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-4.83012139D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34030 -0.32600 -0.01272 -0.00157 Iteration 1 RMS(Cart)= 0.00312446 RMS(Int)= 0.00000642 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09858 0.00001 0.00005 -0.00002 0.00002 2.09860 R2 2.09365 -0.00004 0.00013 -0.00007 0.00006 2.09370 R3 2.83590 0.00009 -0.00021 0.00043 0.00022 2.83612 R4 2.90477 -0.00001 0.00010 -0.00024 -0.00014 2.90462 R5 2.05666 0.00006 0.00008 0.00020 0.00029 2.05694 R6 2.52682 -0.00014 -0.00008 -0.00030 -0.00038 2.52644 R7 2.83631 -0.00005 0.00015 -0.00037 -0.00022 2.83609 R8 2.05683 0.00002 -0.00021 0.00015 -0.00006 2.05676 R9 2.09908 -0.00009 -0.00025 -0.00015 -0.00040 2.09868 R10 2.09326 0.00008 0.00042 0.00003 0.00045 2.09371 R11 2.90451 0.00008 -0.00030 0.00054 0.00024 2.90475 R12 2.89941 0.00018 -0.00002 0.00040 0.00038 2.89979 R13 2.08733 0.00009 0.00005 0.00024 0.00029 2.08761 R14 2.09245 -0.00006 0.00004 -0.00015 -0.00011 2.09233 R15 2.08729 0.00008 0.00009 0.00022 0.00031 2.08760 R16 2.09216 -0.00001 0.00013 -0.00008 0.00005 2.09221 A1 1.84877 0.00000 0.00040 0.00002 0.00042 1.84919 A2 1.89480 0.00005 -0.00004 0.00061 0.00057 1.89537 A3 1.91721 -0.00004 0.00012 -0.00059 -0.00046 1.91675 A4 1.92174 -0.00002 -0.00059 -0.00042 -0.00101 1.92073 A5 1.91437 0.00007 -0.00002 0.00015 0.00013 1.91450 A6 1.96336 -0.00006 0.00015 0.00022 0.00036 1.96371 A7 2.00633 -0.00002 -0.00032 -0.00013 -0.00045 2.00588 A8 2.15315 0.00005 0.00035 0.00037 0.00071 2.15386 A9 2.12360 -0.00003 -0.00001 -0.00026 -0.00027 2.12333 A10 2.15362 0.00008 -0.00004 0.00012 0.00007 2.15369 A11 2.12302 0.00002 -0.00005 0.00035 0.00030 2.12332 A12 2.00642 -0.00010 0.00009 -0.00045 -0.00036 2.00606 A13 1.89427 0.00005 0.00045 0.00060 0.00105 1.89532 A14 1.92096 0.00000 0.00052 -0.00063 -0.00010 1.92086 A15 1.96489 -0.00006 -0.00045 -0.00059 -0.00105 1.96384 A16 1.84860 0.00000 -0.00030 0.00033 0.00002 1.84862 A17 1.91680 -0.00001 -0.00031 0.00034 0.00004 1.91684 A18 1.91461 0.00002 0.00010 0.00002 0.00012 1.91473 A19 1.93541 -0.00002 -0.00028 0.00005 -0.00023 1.93518 A20 1.92155 0.00000 0.00009 0.00001 0.00010 1.92165 A21 1.91182 0.00001 -0.00007 0.00025 0.00018 1.91200 A22 1.92564 -0.00002 0.00009 -0.00083 -0.00073 1.92491 A23 1.91279 0.00001 0.00014 -0.00003 0.00011 1.91289 A24 1.85492 0.00003 0.00005 0.00057 0.00061 1.85553 A25 1.93444 -0.00002 0.00050 0.00021 0.00070 1.93514 A26 1.92204 -0.00003 -0.00018 -0.00040 -0.00058 1.92146 A27 1.91186 0.00001 0.00007 -0.00006 0.00001 1.91187 A28 1.92500 0.00004 0.00014 -0.00018 -0.00003 1.92497 A29 1.91296 0.00000 -0.00004 0.00016 0.00012 1.91308 A30 1.85592 0.00000 -0.00054 0.00027 -0.00026 1.85566 D1 -1.28593 0.00000 0.00329 0.00416 0.00745 -1.27848 D2 1.84042 -0.00002 0.00400 0.00261 0.00661 1.84704 D3 0.73070 0.00001 0.00342 0.00430 0.00772 0.73842 D4 -2.42613 -0.00001 0.00413 0.00275 0.00689 -2.41925 D5 2.87174 0.00005 0.00307 0.00433 0.00741 2.87914 D6 -0.28509 0.00003 0.00378 0.00279 0.00657 -0.27852 D7 -1.33559 -0.00002 -0.00278 -0.00295 -0.00572 -1.34131 D8 0.79936 -0.00001 -0.00238 -0.00331 -0.00569 0.79367 D9 2.83460 -0.00002 -0.00309 -0.00324 -0.00633 2.82827 D10 2.92232 -0.00003 -0.00332 -0.00272 -0.00604 2.91628 D11 -1.22591 -0.00002 -0.00292 -0.00308 -0.00601 -1.23192 D12 0.80933 -0.00003 -0.00363 -0.00302 -0.00665 0.80268 D13 0.77714 -0.00002 -0.00264 -0.00244 -0.00508 0.77206 D14 2.91209 -0.00001 -0.00225 -0.00280 -0.00505 2.90704 D15 -1.33585 -0.00002 -0.00296 -0.00273 -0.00569 -1.34154 D16 0.02895 -0.00003 -0.00180 -0.00093 -0.00273 0.02622 D17 -3.13050 -0.00003 -0.00240 0.00011 -0.00229 -3.13279 D18 -3.12888 -0.00006 -0.00105 -0.00257 -0.00362 -3.13250 D19 -0.00514 -0.00006 -0.00165 -0.00153 -0.00318 -0.00832 D20 1.85004 -0.00002 -0.00157 -0.00085 -0.00242 1.84761 D21 -2.41745 0.00001 -0.00140 -0.00046 -0.00187 -2.41932 D22 -0.27560 0.00000 -0.00121 -0.00131 -0.00252 -0.27812 D23 -1.27479 -0.00003 -0.00101 -0.00183 -0.00284 -1.27764 D24 0.74090 0.00000 -0.00084 -0.00145 -0.00228 0.73862 D25 2.88276 -0.00001 -0.00064 -0.00230 -0.00294 2.87982 D26 0.76822 0.00001 0.00191 0.00155 0.00347 0.77169 D27 2.90430 -0.00003 0.00190 0.00055 0.00245 2.90675 D28 -1.34515 0.00001 0.00196 0.00140 0.00336 -1.34179 D29 -1.34458 0.00000 0.00186 0.00095 0.00281 -1.34177 D30 0.79149 -0.00004 0.00185 -0.00006 0.00179 0.79329 D31 2.82522 0.00000 0.00191 0.00079 0.00270 2.82793 D32 2.91364 -0.00001 0.00235 0.00035 0.00269 2.91633 D33 -1.23347 -0.00005 0.00234 -0.00066 0.00168 -1.23179 D34 0.80026 -0.00001 0.00240 0.00019 0.00259 0.80285 D35 -1.03535 -0.00004 -0.00017 0.00018 0.00001 -1.03534 D36 3.11462 -0.00001 -0.00038 0.00068 0.00029 3.11491 D37 1.07699 -0.00003 0.00021 0.00035 0.00056 1.07755 D38 3.11414 -0.00001 -0.00016 0.00070 0.00054 3.11468 D39 0.98092 0.00002 -0.00037 0.00119 0.00082 0.98174 D40 -1.05671 0.00000 0.00022 0.00087 0.00109 -1.05562 D41 1.07746 -0.00003 -0.00035 0.00051 0.00016 1.07762 D42 -1.05576 0.00000 -0.00056 0.00100 0.00044 -1.05532 D43 -3.09339 -0.00002 0.00003 0.00068 0.00071 -3.09268 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.014047 0.001800 NO RMS Displacement 0.003125 0.001200 NO Predicted change in Energy=-1.308259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489264 0.004560 0.168212 2 1 0 -1.833775 -0.196410 1.204649 3 1 0 -2.407509 0.129849 -0.438961 4 6 0 -0.693724 1.277173 0.166585 5 1 0 -1.281931 2.186068 0.279406 6 6 0 0.638118 1.312555 0.055501 7 6 0 1.485926 0.085662 -0.112839 8 1 0 1.836102 0.038934 -1.165727 9 1 0 1.187420 2.252109 0.065722 10 1 0 2.399923 0.167259 0.508036 11 6 0 0.730954 -1.205058 0.243278 12 6 0 -0.682269 -1.194626 -0.354538 13 1 0 1.292829 -2.085313 -0.117066 14 1 0 0.667849 -1.305648 1.344106 15 1 0 -1.206124 -2.137537 -0.116041 16 1 0 -0.618306 -1.144928 -1.458720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110531 0.000000 3 H 1.107940 1.771178 0.000000 4 C 1.500810 2.132778 2.149441 0.000000 5 H 2.194158 2.614729 2.451736 1.088488 0.000000 6 C 2.499861 3.115729 3.304410 1.336934 2.121261 7 C 2.989535 3.582702 3.907319 2.499730 3.496655 8 H 3.583104 4.375164 4.306355 3.115816 4.052250 9 H 3.496658 4.052162 4.205022 2.121173 2.479460 10 H 3.907394 4.306010 4.899960 3.304414 4.205225 11 C 2.529462 2.918807 3.478129 2.863051 3.943698 12 C 1.537060 2.180244 2.176653 2.526162 3.491500 13 H 3.491274 3.884654 4.324704 3.915759 5.003127 14 H 2.784332 2.740069 3.833772 3.148238 4.138515 15 H 2.179345 2.430255 2.586242 3.464488 4.342313 16 H 2.174120 3.077431 2.422027 2.917855 3.815366 6 7 8 9 10 6 C 0.000000 7 C 1.500794 0.000000 8 H 2.132762 1.110576 0.000000 9 H 1.088393 2.194193 2.614460 0.000000 10 H 2.149523 1.107942 1.770831 2.452020 0.000000 11 C 2.526313 1.537128 2.180404 3.491689 2.176881 12 C 2.863129 2.529550 2.919228 3.943645 3.478315 13 H 3.464670 2.179550 2.430486 4.342552 2.586599 14 H 2.918283 2.174324 3.077657 3.816000 2.422510 15 H 3.915838 3.491383 3.885100 5.003107 4.324943 16 H 3.148124 2.784517 2.740710 4.138167 3.834015 11 12 13 14 15 11 C 0.000000 12 C 1.534501 0.000000 13 H 1.104718 2.179617 0.000000 14 H 1.107213 2.172679 1.770170 0.000000 15 H 2.179655 1.104711 2.499499 2.517109 0.000000 16 H 2.172767 1.107149 2.517300 3.088018 1.770195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490341 0.055086 0.114546 2 1 0 -1.857558 -0.068946 1.155242 3 1 0 -2.394651 0.159324 -0.517030 4 6 0 -0.666234 1.307397 0.043860 5 1 0 -1.235572 2.234203 0.084986 6 6 0 0.667820 1.306709 -0.043846 7 6 0 1.490418 0.053414 -0.114340 8 1 0 1.857969 -0.070861 -1.154936 9 1 0 1.238028 2.232850 -0.085364 10 1 0 2.394933 0.156561 0.517126 11 6 0 0.700196 -1.194212 0.311968 12 6 0 -0.701657 -1.193304 -0.312130 13 1 0 1.248231 -2.108374 0.021508 14 1 0 0.615410 -1.219860 1.415633 15 1 0 -1.250893 -2.106771 -0.021775 16 1 0 -0.617109 -1.218665 -1.415754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112548 4.5418162 2.5449382 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 146.4435165264 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000205 0.000055 0.001532 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618497019389E-02 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 0.9997 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 -0.000057668 0.000017303 0.000015025 2 1 -0.000015517 0.000004627 -0.000018918 3 1 0.000024711 0.000013213 0.000029846 4 6 -0.000052087 0.000022568 0.000000967 5 1 -0.000013226 0.000007319 0.000008319 6 6 -0.000000229 -0.000039164 -0.000003099 7 6 0.000093350 -0.000020073 -0.000039392 8 1 -0.000016597 -0.000010953 0.000023765 9 1 0.000044781 0.000039651 0.000001891 10 1 -0.000050274 0.000006150 0.000004103 11 6 0.000033663 -0.000029829 0.000121681 12 6 -0.000021188 -0.000037804 -0.000108553 13 1 0.000001789 0.000005064 -0.000030991 14 1 0.000012084 0.000032871 -0.000063140 15 1 0.000010016 -0.000019566 0.000022317 16 1 0.000006391 0.000008623 0.000036178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121681 RMS 0.000037667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074965 RMS 0.000019292 Search for a local minimum. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 32 33 34 DE= -1.42D-06 DEPred=-1.31D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 2.6565D+00 8.2679D-02 Trust test= 1.08D+00 RLast= 2.76D-02 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 0 1 0 0 1 0 0 1 0 ITU= -1 0 0 0 0 0 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00129 0.00321 0.00794 0.01643 0.01801 Eigenvalues --- 0.02821 0.03216 0.03585 0.04062 0.04500 Eigenvalues --- 0.04954 0.05347 0.05695 0.07146 0.08086 Eigenvalues --- 0.08368 0.09489 0.09656 0.09756 0.11567 Eigenvalues --- 0.12151 0.15937 0.15953 0.18474 0.18877 Eigenvalues --- 0.21722 0.25820 0.28115 0.29413 0.31090 Eigenvalues --- 0.32163 0.32559 0.32758 0.33023 0.33123 Eigenvalues --- 0.33263 0.33946 0.35190 0.35822 0.38344 Eigenvalues --- 0.44639 0.75314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.45761456D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10082 -0.09968 -0.00783 -0.00119 0.00788 Iteration 1 RMS(Cart)= 0.00031866 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09860 -0.00001 0.00002 -0.00008 -0.00006 2.09854 R2 2.09370 -0.00004 -0.00001 -0.00009 -0.00010 2.09360 R3 2.83612 0.00002 0.00000 0.00003 0.00003 2.83615 R4 2.90462 0.00007 -0.00002 0.00024 0.00022 2.90484 R5 2.05694 0.00001 0.00004 0.00002 0.00006 2.05700 R6 2.52644 0.00007 -0.00007 0.00011 0.00004 2.52648 R7 2.83609 0.00002 -0.00001 0.00011 0.00010 2.83619 R8 2.05676 0.00006 0.00001 0.00013 0.00015 2.05691 R9 2.09868 -0.00003 -0.00007 -0.00007 -0.00013 2.09855 R10 2.09371 -0.00004 0.00006 -0.00013 -0.00007 2.09364 R11 2.90475 -0.00001 0.00004 -0.00010 -0.00006 2.90469 R12 2.89979 0.00005 0.00013 0.00005 0.00018 2.89996 R13 2.08761 0.00001 0.00005 -0.00001 0.00003 2.08765 R14 2.09233 -0.00007 -0.00005 -0.00020 -0.00025 2.09208 R15 2.08760 0.00002 0.00003 0.00001 0.00004 2.08765 R16 2.09221 -0.00004 -0.00003 -0.00013 -0.00015 2.09206 A1 1.84919 -0.00001 0.00004 -0.00014 -0.00009 1.84910 A2 1.89537 0.00000 0.00009 0.00003 0.00012 1.89549 A3 1.91675 0.00001 -0.00005 0.00010 0.00005 1.91680 A4 1.92073 -0.00001 -0.00010 -0.00013 -0.00024 1.92049 A5 1.91450 0.00002 0.00008 0.00007 0.00015 1.91465 A6 1.96371 -0.00001 -0.00005 0.00005 0.00000 1.96372 A7 2.00588 0.00000 -0.00003 -0.00003 -0.00006 2.00582 A8 2.15386 -0.00001 0.00005 -0.00005 0.00001 2.15387 A9 2.12333 0.00001 -0.00002 0.00008 0.00006 2.12338 A10 2.15369 0.00001 0.00008 0.00005 0.00014 2.15382 A11 2.12332 0.00001 0.00003 0.00005 0.00007 2.12339 A12 2.00606 -0.00003 -0.00011 -0.00009 -0.00021 2.00586 A13 1.89532 0.00001 0.00010 0.00016 0.00025 1.89557 A14 1.92086 -0.00001 -0.00001 -0.00023 -0.00024 1.92062 A15 1.96384 0.00000 -0.00007 -0.00001 -0.00008 1.96376 A16 1.84862 0.00001 0.00005 0.00020 0.00025 1.84887 A17 1.91684 -0.00001 -0.00010 0.00006 -0.00004 1.91680 A18 1.91473 0.00000 0.00004 -0.00016 -0.00013 1.91460 A19 1.93518 0.00000 0.00004 0.00002 0.00006 1.93524 A20 1.92165 -0.00001 -0.00002 -0.00013 -0.00016 1.92150 A21 1.91200 -0.00001 -0.00002 -0.00013 -0.00015 1.91185 A22 1.92491 0.00000 -0.00015 -0.00006 -0.00021 1.92470 A23 1.91289 0.00001 0.00004 0.00008 0.00011 1.91301 A24 1.85553 0.00001 0.00012 0.00023 0.00036 1.85589 A25 1.93514 0.00000 0.00007 0.00004 0.00011 1.93525 A26 1.92146 0.00000 -0.00008 0.00009 0.00001 1.92147 A27 1.91187 0.00000 -0.00002 0.00002 -0.00001 1.91186 A28 1.92497 -0.00001 -0.00002 -0.00023 -0.00025 1.92472 A29 1.91308 -0.00001 0.00003 -0.00011 -0.00007 1.91301 A30 1.85566 0.00001 0.00001 0.00020 0.00021 1.85587 D1 -1.27848 0.00001 0.00028 0.00048 0.00075 -1.27773 D2 1.84704 0.00001 0.00017 0.00065 0.00082 1.84785 D3 0.73842 -0.00001 0.00032 0.00026 0.00058 0.73900 D4 -2.41925 -0.00001 0.00021 0.00043 0.00064 -2.41861 D5 2.87914 0.00000 0.00031 0.00029 0.00060 2.87975 D6 -0.27852 0.00000 0.00020 0.00046 0.00066 -0.27786 D7 -1.34131 0.00000 -0.00021 -0.00046 -0.00067 -1.34199 D8 0.79367 -0.00001 -0.00024 -0.00067 -0.00091 0.79276 D9 2.82827 0.00000 -0.00029 -0.00036 -0.00065 2.82762 D10 2.91628 0.00000 -0.00028 -0.00040 -0.00068 2.91561 D11 -1.23192 -0.00001 -0.00031 -0.00060 -0.00091 -1.23283 D12 0.80268 0.00000 -0.00035 -0.00030 -0.00065 0.80203 D13 0.77206 0.00000 -0.00017 -0.00031 -0.00048 0.77158 D14 2.90704 -0.00001 -0.00020 -0.00052 -0.00071 2.90633 D15 -1.34154 0.00000 -0.00025 -0.00021 -0.00046 -1.34200 D16 0.02622 0.00000 -0.00020 -0.00033 -0.00053 0.02569 D17 -3.13279 0.00000 -0.00017 -0.00007 -0.00024 -3.13302 D18 -3.13250 0.00000 -0.00031 -0.00015 -0.00047 -3.13297 D19 -0.00832 0.00000 -0.00028 0.00011 -0.00017 -0.00849 D20 1.84761 -0.00001 0.00005 0.00022 0.00027 1.84788 D21 -2.41932 0.00001 0.00016 0.00042 0.00058 -2.41874 D22 -0.27812 0.00000 0.00015 0.00004 0.00019 -0.27792 D23 -1.27764 -0.00001 0.00002 -0.00003 -0.00001 -1.27765 D24 0.73862 0.00001 0.00013 0.00017 0.00030 0.73892 D25 2.87982 0.00000 0.00012 -0.00021 -0.00009 2.87973 D26 0.77169 0.00000 -0.00014 0.00010 -0.00004 0.77165 D27 2.90675 0.00000 -0.00032 -0.00006 -0.00038 2.90638 D28 -1.34179 0.00000 -0.00019 0.00007 -0.00012 -1.34192 D29 -1.34177 0.00000 -0.00015 -0.00014 -0.00029 -1.34206 D30 0.79329 -0.00001 -0.00033 -0.00029 -0.00062 0.79267 D31 2.82793 0.00000 -0.00020 -0.00017 -0.00037 2.82756 D32 2.91633 -0.00001 -0.00017 -0.00032 -0.00049 2.91584 D33 -1.23179 -0.00002 -0.00035 -0.00047 -0.00083 -1.23262 D34 0.80285 -0.00001 -0.00023 -0.00035 -0.00058 0.80227 D35 -1.03534 -0.00001 0.00010 0.00005 0.00015 -1.03519 D36 3.11491 -0.00001 0.00016 0.00007 0.00023 3.11514 D37 1.07755 -0.00001 0.00014 0.00002 0.00017 1.07772 D38 3.11468 0.00001 0.00021 0.00025 0.00045 3.11513 D39 0.98174 0.00001 0.00027 0.00027 0.00054 0.98228 D40 -1.05562 0.00001 0.00025 0.00022 0.00047 -1.05515 D41 1.07762 -0.00001 0.00012 -0.00005 0.00007 1.07769 D42 -1.05532 -0.00001 0.00018 -0.00002 0.00016 -1.05516 D43 -3.09268 -0.00001 0.00016 -0.00007 0.00009 -3.09259 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-9.664389D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5371 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3369 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0884 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.1106 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5345 -DE/DX = 0.0001 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1072 -DE/DX = -0.0001 ! ! R15 R(12,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9509 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5966 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8216 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0496 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6929 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.5125 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9284 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4072 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6578 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3972 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.6571 -DE/DX = 0.0 ! ! A12 A(7,6,9) 114.9389 -DE/DX = 0.0 ! ! A13 A(6,7,8) 108.5939 -DE/DX = 0.0 ! ! A14 A(6,7,10) 110.0571 -DE/DX = 0.0 ! ! A15 A(6,7,11) 112.5198 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.9179 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.8269 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.706 -DE/DX = 0.0 ! ! A19 A(7,11,12) 110.8776 -DE/DX = 0.0 ! ! A20 A(7,11,13) 110.1026 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.5495 -DE/DX = 0.0 ! ! A22 A(12,11,13) 110.2891 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6008 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.3141 -DE/DX = 0.0 ! ! A25 A(1,12,11) 110.8754 -DE/DX = 0.0 ! ! A26 A(1,12,15) 110.0916 -DE/DX = 0.0 ! ! A27 A(1,12,16) 109.542 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.2925 -DE/DX = 0.0 ! ! A29 A(11,12,16) 109.6113 -DE/DX = 0.0 ! ! A30 A(15,12,16) 106.3213 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -73.2515 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 105.8274 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 42.3084 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -138.6127 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 164.9628 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -15.9582 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -76.8516 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 45.4738 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 162.0479 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 167.0907 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -70.5839 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 45.9902 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) 44.2358 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 166.5613 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) -76.8646 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.5022 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.4955 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.4791 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.4767 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 105.8603 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -138.6167 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -15.9349 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -73.2031 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 42.3198 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 165.0016 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 44.2145 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 166.5447 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -76.8791 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -76.878 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 45.4521 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 162.0283 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 167.0935 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -70.5763 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) 45.9999 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) -59.3205 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) 178.4711 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 61.7391 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) 178.458 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 56.2496 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -60.4825 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 61.7429 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -60.4656 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -177.1976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489264 0.004560 0.168212 2 1 0 -1.833775 -0.196410 1.204649 3 1 0 -2.407509 0.129849 -0.438961 4 6 0 -0.693724 1.277173 0.166585 5 1 0 -1.281931 2.186068 0.279406 6 6 0 0.638118 1.312555 0.055501 7 6 0 1.485926 0.085662 -0.112839 8 1 0 1.836102 0.038934 -1.165727 9 1 0 1.187420 2.252109 0.065722 10 1 0 2.399923 0.167259 0.508036 11 6 0 0.730954 -1.205058 0.243278 12 6 0 -0.682269 -1.194626 -0.354538 13 1 0 1.292829 -2.085313 -0.117066 14 1 0 0.667849 -1.305648 1.344106 15 1 0 -1.206124 -2.137537 -0.116041 16 1 0 -0.618306 -1.144928 -1.458720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110531 0.000000 3 H 1.107940 1.771178 0.000000 4 C 1.500810 2.132778 2.149441 0.000000 5 H 2.194158 2.614729 2.451736 1.088488 0.000000 6 C 2.499861 3.115729 3.304410 1.336934 2.121261 7 C 2.989535 3.582702 3.907319 2.499730 3.496655 8 H 3.583104 4.375164 4.306355 3.115816 4.052250 9 H 3.496658 4.052162 4.205022 2.121173 2.479460 10 H 3.907394 4.306010 4.899960 3.304414 4.205225 11 C 2.529462 2.918807 3.478129 2.863051 3.943698 12 C 1.537060 2.180244 2.176653 2.526162 3.491500 13 H 3.491274 3.884654 4.324704 3.915759 5.003127 14 H 2.784332 2.740069 3.833772 3.148238 4.138515 15 H 2.179345 2.430255 2.586242 3.464488 4.342313 16 H 2.174120 3.077431 2.422027 2.917855 3.815366 6 7 8 9 10 6 C 0.000000 7 C 1.500794 0.000000 8 H 2.132762 1.110576 0.000000 9 H 1.088393 2.194193 2.614460 0.000000 10 H 2.149523 1.107942 1.770831 2.452020 0.000000 11 C 2.526313 1.537128 2.180404 3.491689 2.176881 12 C 2.863129 2.529550 2.919228 3.943645 3.478315 13 H 3.464670 2.179550 2.430486 4.342552 2.586599 14 H 2.918283 2.174324 3.077657 3.816000 2.422510 15 H 3.915838 3.491383 3.885100 5.003107 4.324943 16 H 3.148124 2.784517 2.740710 4.138167 3.834015 11 12 13 14 15 11 C 0.000000 12 C 1.534501 0.000000 13 H 1.104718 2.179617 0.000000 14 H 1.107213 2.172679 1.770170 0.000000 15 H 2.179655 1.104711 2.499499 2.517109 0.000000 16 H 2.172767 1.107149 2.517300 3.088018 1.770195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490341 0.055086 0.114546 2 1 0 -1.857558 -0.068946 1.155242 3 1 0 -2.394651 0.159324 -0.517030 4 6 0 -0.666234 1.307397 0.043860 5 1 0 -1.235572 2.234203 0.084986 6 6 0 0.667820 1.306709 -0.043846 7 6 0 1.490418 0.053414 -0.114340 8 1 0 1.857969 -0.070861 -1.154936 9 1 0 1.238028 2.232850 -0.085364 10 1 0 2.394933 0.156561 0.517126 11 6 0 0.700196 -1.194212 0.311968 12 6 0 -0.701657 -1.193304 -0.312130 13 1 0 1.248231 -2.108374 0.021508 14 1 0 0.615410 -1.219860 1.415633 15 1 0 -1.250893 -2.106771 -0.021775 16 1 0 -0.617109 -1.218665 -1.415754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112548 4.5418162 2.5449382 ********************************************************************** 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 -- -1.07421 -0.94991 -0.94375 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61397 -0.55261 -0.52874 -0.50813 Alpha occ. eigenvalues -- -0.48660 -0.47825 -0.47268 -0.41841 -0.41192 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15172 0.15379 0.16947 0.17366 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21338 0.21869 0.22409 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23762 0.23941 0.24170 Alpha virt. eigenvalues -- 0.24412 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256184 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860925 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156649 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867980 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156638 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256175 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860944 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867978 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867470 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245251 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245300 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877971 0.000000 0.000000 0.000000 14 H 0.000000 0.867557 0.000000 0.000000 15 H 0.000000 0.000000 0.877966 0.000000 16 H 0.000000 0.000000 0.000000 0.867551 Mulliken charges: 1 1 C -0.256184 2 H 0.139075 3 H 0.132537 4 C -0.156649 5 H 0.132020 6 C -0.156638 7 C -0.256175 8 H 0.139056 9 H 0.132022 10 H 0.132530 11 C -0.245251 12 C -0.245300 13 H 0.122029 14 H 0.132443 15 H 0.122034 16 H 0.132449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015428 4 C -0.024629 6 C -0.024615 7 C 0.015411 11 C 0.009221 12 C 0.009183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3722 Z= -0.0003 Tot= 0.3722 N-N= 1.464435165264D+02 E-N=-2.509619242872D+02 KE=-2.116778543472D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|SL7514|02-Mar-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-1.489263764,0.0045595844,0.1682118189|H,-1.83377460 38,-0.1964101426,1.2046488181|H,-2.4075091057,0.1298494877,-0.43896101 68|C,-0.6937236964,1.2771731867,0.1665848996|H,-1.2819314198,2.1860680 252,0.2794061438|C,0.6381175892,1.3125549482,0.0555008804|C,1.48592591 ,0.085661883,-0.112839385|H,1.8361022752,0.0389335845,-1.165726718|H,1 .1874203626,2.2521088021,0.0657223162|H,2.3999233116,0.1672594995,0.50 80358133|C,0.7309537945,-1.2050583492,0.2432781368|C,-0.6822689611,-1. 1946260393,-0.3545384149|H,1.2928292057,-2.0853134791,-0.1170661497|H, 0.6678485524,-1.305648199,1.3441055679|H,-1.2061236894,-2.1375369482,- 0.1160407053|H,-0.6183057609,-1.1449278439,-1.4587200052||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=9.246e-009|RMSF=3.767e-005|Di pole=0.0030987,-0.1460623,-0.0098714|PG=C01 [X(C6H10)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:48:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.489263764,0.0045595844,0.1682118189 H,0,-1.8337746038,-0.1964101426,1.2046488181 H,0,-2.4075091057,0.1298494877,-0.4389610168 C,0,-0.6937236964,1.2771731867,0.1665848996 H,0,-1.2819314198,2.1860680252,0.2794061438 C,0,0.6381175892,1.3125549482,0.0555008804 C,0,1.48592591,0.085661883,-0.112839385 H,0,1.8361022752,0.0389335845,-1.165726718 H,0,1.1874203626,2.2521088021,0.0657223162 H,0,2.3999233116,0.1672594995,0.5080358133 C,0,0.7309537945,-1.2050583492,0.2432781368 C,0,-0.6822689611,-1.1946260393,-0.3545384149 H,0,1.2928292057,-2.0853134791,-0.1170661497 H,0,0.6678485524,-1.305648199,1.3441055679 H,0,-1.2061236894,-2.1375369482,-0.1160407053 H,0,-0.6183057609,-1.1449278439,-1.4587200052 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1079 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5371 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3369 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.5008 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0884 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1106 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1079 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.5371 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.5345 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1072 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1047 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.1071 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9509 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5966 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.8216 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0496 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 109.6929 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 112.5125 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9284 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4072 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6578 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3972 calculate D2E/DX2 analytically ! ! A11 A(4,6,9) 121.6571 calculate D2E/DX2 analytically ! ! A12 A(7,6,9) 114.9389 calculate D2E/DX2 analytically ! ! A13 A(6,7,8) 108.5939 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 110.0571 calculate D2E/DX2 analytically ! ! A15 A(6,7,11) 112.5198 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 105.9179 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 109.8269 calculate D2E/DX2 analytically ! ! A18 A(10,7,11) 109.706 calculate D2E/DX2 analytically ! ! A19 A(7,11,12) 110.8776 calculate D2E/DX2 analytically ! ! A20 A(7,11,13) 110.1026 calculate D2E/DX2 analytically ! ! A21 A(7,11,14) 109.5495 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 110.2891 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6008 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.3141 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 110.8754 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 110.0916 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 109.542 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 110.2925 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 109.6113 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 106.3213 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -73.2515 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 105.8274 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 42.3084 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -138.6127 calculate D2E/DX2 analytically ! ! D5 D(12,1,4,5) 164.9628 calculate D2E/DX2 analytically ! ! D6 D(12,1,4,6) -15.9582 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) -76.8516 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) 45.4738 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 162.0479 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,11) 167.0907 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,15) -70.5839 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,16) 45.9902 calculate D2E/DX2 analytically ! ! D13 D(4,1,12,11) 44.2358 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,15) 166.5613 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,16) -76.8646 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 1.5022 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) -179.4955 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -179.4791 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,9) -0.4767 calculate D2E/DX2 analytically ! ! D20 D(4,6,7,8) 105.8603 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,10) -138.6167 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,11) -15.9349 calculate D2E/DX2 analytically ! ! D23 D(9,6,7,8) -73.2031 calculate D2E/DX2 analytically ! ! D24 D(9,6,7,10) 42.3198 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,11) 165.0016 calculate D2E/DX2 analytically ! ! D26 D(6,7,11,12) 44.2145 calculate D2E/DX2 analytically ! ! D27 D(6,7,11,13) 166.5447 calculate D2E/DX2 analytically ! ! D28 D(6,7,11,14) -76.8791 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,12) -76.878 calculate D2E/DX2 analytically ! ! D30 D(8,7,11,13) 45.4521 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,14) 162.0283 calculate D2E/DX2 analytically ! ! D32 D(10,7,11,12) 167.0935 calculate D2E/DX2 analytically ! ! D33 D(10,7,11,13) -70.5763 calculate D2E/DX2 analytically ! ! D34 D(10,7,11,14) 45.9999 calculate D2E/DX2 analytically ! ! D35 D(7,11,12,1) -59.3205 calculate D2E/DX2 analytically ! ! D36 D(7,11,12,15) 178.4711 calculate D2E/DX2 analytically ! ! D37 D(7,11,12,16) 61.7391 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) 178.458 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) 56.2496 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) -60.4825 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) 61.7429 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -60.4656 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) -177.1976 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489264 0.004560 0.168212 2 1 0 -1.833775 -0.196410 1.204649 3 1 0 -2.407509 0.129849 -0.438961 4 6 0 -0.693724 1.277173 0.166585 5 1 0 -1.281931 2.186068 0.279406 6 6 0 0.638118 1.312555 0.055501 7 6 0 1.485926 0.085662 -0.112839 8 1 0 1.836102 0.038934 -1.165727 9 1 0 1.187420 2.252109 0.065722 10 1 0 2.399923 0.167259 0.508036 11 6 0 0.730954 -1.205058 0.243278 12 6 0 -0.682269 -1.194626 -0.354538 13 1 0 1.292829 -2.085313 -0.117066 14 1 0 0.667849 -1.305648 1.344106 15 1 0 -1.206124 -2.137537 -0.116041 16 1 0 -0.618306 -1.144928 -1.458720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110531 0.000000 3 H 1.107940 1.771178 0.000000 4 C 1.500810 2.132778 2.149441 0.000000 5 H 2.194158 2.614729 2.451736 1.088488 0.000000 6 C 2.499861 3.115729 3.304410 1.336934 2.121261 7 C 2.989535 3.582702 3.907319 2.499730 3.496655 8 H 3.583104 4.375164 4.306355 3.115816 4.052250 9 H 3.496658 4.052162 4.205022 2.121173 2.479460 10 H 3.907394 4.306010 4.899960 3.304414 4.205225 11 C 2.529462 2.918807 3.478129 2.863051 3.943698 12 C 1.537060 2.180244 2.176653 2.526162 3.491500 13 H 3.491274 3.884654 4.324704 3.915759 5.003127 14 H 2.784332 2.740069 3.833772 3.148238 4.138515 15 H 2.179345 2.430255 2.586242 3.464488 4.342313 16 H 2.174120 3.077431 2.422027 2.917855 3.815366 6 7 8 9 10 6 C 0.000000 7 C 1.500794 0.000000 8 H 2.132762 1.110576 0.000000 9 H 1.088393 2.194193 2.614460 0.000000 10 H 2.149523 1.107942 1.770831 2.452020 0.000000 11 C 2.526313 1.537128 2.180404 3.491689 2.176881 12 C 2.863129 2.529550 2.919228 3.943645 3.478315 13 H 3.464670 2.179550 2.430486 4.342552 2.586599 14 H 2.918283 2.174324 3.077657 3.816000 2.422510 15 H 3.915838 3.491383 3.885100 5.003107 4.324943 16 H 3.148124 2.784517 2.740710 4.138167 3.834015 11 12 13 14 15 11 C 0.000000 12 C 1.534501 0.000000 13 H 1.104718 2.179617 0.000000 14 H 1.107213 2.172679 1.770170 0.000000 15 H 2.179655 1.104711 2.499499 2.517109 0.000000 16 H 2.172767 1.107149 2.517300 3.088018 1.770195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490341 0.055086 0.114546 2 1 0 -1.857558 -0.068946 1.155242 3 1 0 -2.394651 0.159324 -0.517030 4 6 0 -0.666234 1.307397 0.043860 5 1 0 -1.235572 2.234203 0.084986 6 6 0 0.667820 1.306709 -0.043846 7 6 0 1.490418 0.053414 -0.114340 8 1 0 1.857969 -0.070861 -1.154936 9 1 0 1.238028 2.232850 -0.085364 10 1 0 2.394933 0.156561 0.517126 11 6 0 0.700196 -1.194212 0.311968 12 6 0 -0.701657 -1.193304 -0.312130 13 1 0 1.248231 -2.108374 0.021508 14 1 0 0.615410 -1.219860 1.415633 15 1 0 -1.250893 -2.106771 -0.021775 16 1 0 -0.617109 -1.218665 -1.415754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112548 4.5418162 2.5449382 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 146.4435165264 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 1\Product Distort + Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618497019329E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.43D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07421 -0.94991 -0.94375 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61397 -0.55261 -0.52874 -0.50813 Alpha occ. eigenvalues -- -0.48660 -0.47825 -0.47268 -0.41841 -0.41192 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15172 0.15379 0.16947 0.17366 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21338 0.21869 0.22409 Alpha virt. eigenvalues -- 0.22838 0.23395 0.23762 0.23941 0.24170 Alpha virt. eigenvalues -- 0.24412 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256184 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860925 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867463 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156649 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867980 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156638 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.256175 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860944 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867978 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867470 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245251 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.245300 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.877971 0.000000 0.000000 0.000000 14 H 0.000000 0.867557 0.000000 0.000000 15 H 0.000000 0.000000 0.877966 0.000000 16 H 0.000000 0.000000 0.000000 0.867551 Mulliken charges: 1 1 C -0.256184 2 H 0.139075 3 H 0.132537 4 C -0.156649 5 H 0.132020 6 C -0.156638 7 C -0.256175 8 H 0.139056 9 H 0.132022 10 H 0.132530 11 C -0.245251 12 C -0.245300 13 H 0.122029 14 H 0.132443 15 H 0.122034 16 H 0.132449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015428 4 C -0.024629 6 C -0.024615 7 C 0.015411 11 C 0.009221 12 C 0.009183 APT charges: 1 1 C -0.292075 2 H 0.132861 3 H 0.134515 4 C -0.129128 5 H 0.139653 6 C -0.129125 7 C -0.292109 8 H 0.132849 9 H 0.139665 10 H 0.134523 11 C -0.217268 12 C -0.217340 13 H 0.113934 14 H 0.117532 15 H 0.113941 16 H 0.117546 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024699 4 C 0.010524 6 C 0.010540 7 C -0.024737 11 C 0.014197 12 C 0.014146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.3722 Z= -0.0003 Tot= 0.3722 N-N= 1.464435165264D+02 E-N=-2.509619242855D+02 KE=-2.116778543509D+01 Exact polarizability: 59.568 -0.010 39.686 -2.190 -0.001 28.859 Approx polarizability: 42.261 -0.008 26.397 -1.779 -0.001 20.195 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 --- -5.3734 -3.9984 -0.3928 0.0055 0.0164 0.7296 Low frequencies --- 119.6433 243.7843 343.3729 Diagonal vibrational polarizability: 3.6226829 1.9674033 6.5455303 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 -- 119.6432 243.7843 343.3728 Red. masses -- 1.7424 1.7382 1.8418 Frc consts -- 0.0147 0.0609 0.1279 IR Inten -- 0.8550 0.2424 0.0132 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 2 1 0.30 -0.02 0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.16 3 1 -0.15 -0.05 0.38 -0.05 -0.01 0.15 0.13 0.12 -0.29 4 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 5 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 6 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 7 6 0.02 0.01 0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 8 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.16 9 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 10 1 -0.15 0.05 0.38 0.05 -0.01 -0.16 -0.13 0.12 0.29 11 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 12 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 13 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 14 1 -0.02 -0.21 -0.06 -0.25 0.32 0.12 0.02 -0.03 -0.02 15 1 -0.01 0.00 -0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 16 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 -0.02 -0.03 0.02 4 5 6 A A A Frequencies -- 469.5200 480.0932 672.2029 Red. masses -- 2.7749 4.2407 1.7002 Frc consts -- 0.3604 0.5759 0.4526 IR Inten -- 7.2671 0.2506 43.5429 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 2 1 0.20 -0.09 0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 3 1 -0.04 0.04 0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 4 6 0.11 -0.10 0.01 0.01 0.19 0.08 -0.09 0.12 0.00 5 1 0.03 -0.14 0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 6 6 0.11 0.10 0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 7 6 0.05 0.09 0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 8 1 0.20 0.09 0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 9 1 0.03 0.14 0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 10 1 -0.04 -0.04 0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 11 6 -0.14 0.16 -0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 12 6 -0.14 -0.16 -0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 13 1 -0.05 0.13 0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 14 1 -0.31 0.38 -0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 15 1 -0.05 -0.13 0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 16 1 -0.31 -0.38 -0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.01 7 8 9 A A A Frequencies -- 763.9180 806.2966 918.6082 Red. masses -- 1.3115 1.3467 2.3131 Frc consts -- 0.4509 0.5158 1.1500 IR Inten -- 31.2362 6.5381 18.5559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 2 1 0.13 0.11 0.05 0.33 -0.10 0.06 -0.01 0.07 -0.03 3 1 -0.13 -0.08 0.11 -0.25 0.02 0.27 0.23 -0.03 -0.17 4 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 5 1 0.05 -0.07 0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 6 6 0.03 0.05 -0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 7 6 -0.03 0.02 -0.03 0.04 0.01 0.09 0.12 0.02 0.01 8 1 0.13 -0.11 0.05 -0.33 -0.10 -0.06 -0.01 -0.06 -0.03 9 1 0.05 0.07 0.58 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 10 1 -0.13 0.08 0.11 0.25 0.02 -0.27 0.23 0.03 -0.17 11 6 -0.01 -0.01 0.05 0.01 0.04 0.06 -0.09 0.13 0.04 12 6 -0.01 0.01 0.05 -0.01 0.04 -0.05 -0.09 -0.13 0.04 13 1 -0.03 0.04 -0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 14 1 0.15 -0.16 0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 15 1 -0.03 -0.04 -0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 16 1 0.15 0.16 0.04 -0.05 -0.28 -0.03 0.17 0.21 0.02 10 11 12 A A A Frequencies -- 929.2054 942.4896 960.7355 Red. masses -- 1.6603 1.5036 1.9478 Frc consts -- 0.8446 0.7869 1.0593 IR Inten -- 5.9282 4.4173 0.6282 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.03 0.03 0.00 0.11 -0.10 0.04 -0.01 2 1 -0.05 -0.20 -0.04 -0.32 0.10 -0.03 0.02 -0.12 0.01 3 1 0.15 0.03 -0.09 0.22 -0.03 -0.22 -0.16 0.23 0.14 4 6 0.01 -0.05 0.06 -0.02 0.01 -0.08 0.00 0.05 0.11 5 1 -0.05 -0.06 -0.48 0.00 0.00 0.34 0.01 0.09 -0.54 6 6 -0.01 -0.05 -0.07 -0.02 -0.01 -0.08 0.00 0.05 -0.11 7 6 -0.08 -0.03 -0.03 0.03 0.00 0.11 0.10 0.04 0.01 8 1 0.05 -0.20 0.04 -0.32 -0.10 -0.03 -0.02 -0.12 -0.01 9 1 0.05 -0.06 0.49 0.00 0.00 0.34 -0.01 0.09 0.54 10 1 -0.14 0.03 0.09 0.22 0.03 -0.22 0.16 0.23 -0.14 11 6 -0.06 0.10 0.03 0.02 -0.01 -0.05 0.07 -0.10 0.05 12 6 0.06 0.10 -0.03 0.01 0.01 -0.05 -0.07 -0.10 -0.05 13 1 -0.11 0.14 -0.29 0.13 0.01 0.14 0.15 -0.05 0.12 14 1 0.05 -0.20 0.02 -0.34 -0.02 -0.06 -0.02 -0.07 0.02 15 1 0.11 0.14 0.29 0.13 -0.01 0.14 -0.15 -0.05 -0.12 16 1 -0.05 -0.20 -0.02 -0.34 0.02 -0.06 0.02 -0.07 -0.02 13 14 15 A A A Frequencies -- 995.0825 1027.9867 1071.7596 Red. masses -- 1.9151 2.1196 2.0050 Frc consts -- 1.1173 1.3197 1.3569 IR Inten -- 15.7908 9.1511 0.9102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 2 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.05 3 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 4 6 0.05 0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 5 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 -0.01 0.04 0.21 6 6 0.05 -0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 7 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 8 1 -0.04 -0.03 0.03 0.04 -0.17 0.01 0.29 -0.33 0.06 9 1 0.32 -0.23 -0.03 0.24 0.01 0.03 0.01 0.04 -0.21 10 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 11 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 0.02 -0.02 0.12 12 6 0.05 -0.10 -0.02 0.06 0.02 0.03 -0.02 -0.02 -0.12 13 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 0.01 0.04 -0.13 14 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 0.08 -0.29 0.08 15 1 0.41 -0.30 -0.05 0.35 -0.17 0.09 -0.01 0.04 0.13 16 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 16 17 18 A A A Frequencies -- 1108.9796 1122.3114 1156.1900 Red. masses -- 1.1195 1.2301 1.1445 Frc consts -- 0.8112 0.9129 0.9014 IR Inten -- 4.2411 1.7828 0.9659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 -0.04 0.03 0.05 -0.03 -0.05 0.03 2 1 -0.08 -0.46 -0.05 -0.09 0.17 0.04 -0.10 0.05 0.01 3 1 0.03 0.35 0.02 -0.02 -0.37 -0.04 -0.01 -0.48 -0.07 4 6 0.00 0.02 -0.05 -0.01 0.00 0.01 0.03 0.03 0.01 5 1 0.09 0.06 0.11 0.14 0.10 -0.01 0.23 0.14 -0.02 6 6 0.00 -0.02 -0.05 0.01 0.00 -0.01 0.03 -0.03 0.01 7 6 -0.02 0.01 0.04 0.04 0.03 -0.05 -0.03 0.05 0.03 8 1 -0.08 0.46 -0.05 0.09 0.17 -0.04 -0.10 -0.05 0.01 9 1 0.09 -0.06 0.11 -0.14 0.10 0.01 0.23 -0.14 -0.02 10 1 0.03 -0.35 0.02 0.02 -0.37 0.04 -0.01 0.48 -0.07 11 6 0.01 0.01 0.00 -0.07 -0.02 0.02 0.00 -0.01 -0.03 12 6 0.01 -0.01 0.00 0.07 -0.02 -0.02 0.00 0.01 -0.03 13 1 -0.13 -0.07 -0.01 0.32 0.22 -0.03 -0.28 -0.16 -0.02 14 1 0.26 0.18 0.02 -0.27 -0.23 -0.01 0.17 0.19 -0.01 15 1 -0.13 0.07 -0.01 -0.32 0.22 0.03 -0.28 0.16 -0.02 16 1 0.26 -0.18 0.02 0.27 -0.23 0.01 0.17 -0.19 -0.01 19 20 21 A A A Frequencies -- 1168.7713 1184.5989 1193.3865 Red. masses -- 1.2395 1.4367 1.3884 Frc consts -- 0.9976 1.1878 1.1650 IR Inten -- 0.1108 1.4675 0.1882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 2 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 3 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 4 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 5 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 6 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 7 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 8 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 9 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 10 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 11 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 12 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 13 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 14 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 15 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 16 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 22 23 24 A A A Frequencies -- 1226.0737 1268.2377 1269.8095 Red. masses -- 1.0654 1.0977 1.1219 Frc consts -- 0.9436 1.0402 1.0658 IR Inten -- 0.9858 58.6772 0.0267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.06 -0.01 0.02 -0.07 0.00 0.02 2 1 -0.03 -0.23 -0.06 0.45 -0.03 0.18 0.46 -0.04 0.18 3 1 -0.01 -0.31 -0.03 0.26 0.03 -0.41 0.26 0.04 -0.41 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.23 0.15 -0.01 0.03 0.01 0.00 -0.05 -0.03 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.01 -0.06 0.01 0.02 0.07 0.00 -0.02 8 1 0.03 -0.23 0.06 0.47 0.03 0.19 -0.44 -0.04 -0.18 9 1 -0.23 0.15 0.01 0.03 -0.01 0.00 0.06 -0.03 0.00 10 1 0.01 -0.31 0.03 0.27 -0.04 -0.42 -0.25 0.04 0.40 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.18 0.10 0.02 -0.01 -0.03 0.07 0.07 0.02 0.07 14 1 0.43 0.20 0.06 0.01 -0.06 0.00 0.11 -0.03 0.00 15 1 -0.18 0.10 -0.02 -0.01 0.03 0.08 -0.07 0.03 -0.06 16 1 -0.43 0.20 -0.06 0.01 0.06 0.00 -0.11 -0.03 0.00 25 26 27 A A A Frequencies -- 1283.7315 1289.0470 1293.3233 Red. masses -- 2.0742 1.1017 1.2371 Frc consts -- 2.0139 1.0786 1.2192 IR Inten -- 0.0575 19.4208 8.8304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 2 1 0.07 0.04 0.04 -0.07 0.02 -0.02 -0.06 -0.10 -0.04 3 1 0.10 -0.09 -0.12 -0.05 0.02 0.07 -0.03 -0.10 0.04 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 5 1 0.38 0.26 -0.03 -0.03 -0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 7 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 8 1 -0.07 0.04 -0.04 0.07 0.02 0.02 -0.06 0.10 -0.04 9 1 -0.38 0.26 0.03 0.02 -0.02 0.00 0.02 0.00 0.00 10 1 -0.10 -0.09 0.12 0.05 0.02 -0.07 -0.03 0.10 0.04 11 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 0.08 -0.03 12 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 -0.08 -0.03 13 1 -0.09 -0.10 0.11 0.04 -0.10 0.47 -0.11 -0.15 0.42 14 1 -0.33 -0.25 -0.05 0.27 -0.41 -0.01 0.17 -0.48 -0.02 15 1 0.09 -0.10 -0.11 -0.04 -0.10 -0.48 -0.11 0.15 0.41 16 1 0.33 -0.25 0.05 -0.28 -0.41 0.01 0.17 0.47 -0.02 28 29 30 A A A Frequencies -- 1308.3163 1323.8506 1344.9662 Red. masses -- 1.8295 1.2998 1.7436 Frc consts -- 1.8451 1.3421 1.8584 IR Inten -- 11.5879 3.9998 25.1448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.16 0.02 2 1 0.05 -0.26 -0.02 0.00 0.24 0.02 0.02 -0.31 -0.03 3 1 -0.01 -0.21 -0.05 0.00 0.32 0.06 0.03 -0.39 -0.09 4 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 5 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 6 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 7 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 8 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 9 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 10 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 11 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 12 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 13 1 -0.28 -0.04 -0.34 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 14 1 -0.37 0.06 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 15 1 -0.28 0.04 -0.34 -0.27 0.15 -0.04 0.24 -0.19 -0.06 16 1 -0.37 -0.06 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 31 32 33 A A A Frequencies -- 1354.3874 1801.2442 2663.4570 Red. masses -- 2.0059 9.2598 1.0776 Frc consts -- 2.1679 17.7009 4.5039 IR Inten -- 1.0864 0.6462 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 2 1 0.03 -0.07 -0.01 -0.04 -0.11 -0.07 0.15 0.05 -0.36 3 1 0.05 -0.13 -0.05 -0.02 -0.19 0.06 -0.28 0.03 -0.17 4 6 -0.09 -0.14 0.01 0.60 0.07 -0.04 0.00 0.00 0.00 5 1 0.45 0.24 -0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 6 6 -0.09 0.14 0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 6 0.07 -0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 8 1 0.03 0.07 -0.01 0.04 -0.11 0.07 -0.16 0.05 0.39 9 1 0.44 -0.24 -0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 10 1 0.05 0.13 -0.05 0.02 -0.19 -0.06 0.31 0.03 0.19 11 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 12 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 13 1 0.31 0.18 0.00 0.03 0.02 -0.01 0.14 -0.24 -0.06 14 1 0.18 0.11 0.01 0.01 0.00 0.00 0.02 0.02 -0.38 15 1 0.31 -0.18 0.00 -0.03 0.02 0.01 -0.13 -0.23 0.05 16 1 0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 0.02 0.36 34 35 36 A A A Frequencies -- 2665.4005 2677.8023 2686.3932 Red. masses -- 1.0802 1.0862 1.0898 Frc consts -- 4.5217 4.5892 4.6336 IR Inten -- 26.4376 10.2810 77.8950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.01 -0.01 0.03 2 1 -0.19 -0.06 0.46 -0.12 -0.04 0.29 0.08 0.02 -0.18 3 1 0.36 -0.04 0.22 0.28 -0.03 0.17 -0.21 0.02 -0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 0.01 0.01 0.02 8 1 -0.17 0.06 0.43 0.12 -0.04 -0.29 0.08 -0.02 -0.17 9 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 10 1 0.34 0.03 0.21 -0.28 -0.03 -0.18 -0.20 -0.02 -0.13 11 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 12 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 13 1 0.09 -0.16 -0.04 0.18 -0.31 -0.08 0.24 -0.41 -0.11 14 1 0.01 0.01 -0.22 0.02 0.03 -0.40 0.02 0.03 -0.39 15 1 0.11 0.18 -0.04 -0.18 -0.30 0.07 0.25 0.42 -0.11 16 1 0.01 -0.01 -0.25 -0.02 0.03 0.39 0.02 -0.03 -0.40 37 38 39 A A A Frequencies -- 2738.4618 2739.9021 2743.6637 Red. masses -- 1.0474 1.0491 1.0447 Frc consts -- 4.6279 4.6400 4.6335 IR Inten -- 58.3628 2.3853 25.4437 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 2 1 -0.15 -0.06 0.44 0.15 0.06 -0.44 -0.01 0.00 0.03 3 1 -0.42 0.05 -0.30 0.41 -0.05 0.29 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.03 -0.06 0.00 -0.06 0.09 0.00 -0.02 0.03 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 8 1 -0.15 0.06 0.44 -0.15 0.06 0.45 0.01 0.00 -0.04 9 1 0.03 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 10 1 -0.41 -0.05 -0.30 -0.42 -0.05 -0.30 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 12 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 13 1 -0.05 0.09 0.03 -0.02 0.03 0.01 -0.27 0.45 0.15 14 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 15 1 -0.05 -0.09 0.03 0.02 0.03 -0.01 0.26 0.43 -0.14 16 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.45 40 41 42 A A A Frequencies -- 2745.9836 2747.6430 2759.7784 Red. masses -- 1.0661 1.0554 1.0771 Frc consts -- 4.7364 4.6943 4.8334 IR Inten -- 82.1029 25.9395 49.0215 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 2 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 3 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 4 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 5 1 -0.35 0.56 0.02 -0.13 0.20 0.01 -0.37 0.58 0.03 6 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 7 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 8 1 0.00 0.00 -0.01 -0.04 0.01 0.10 0.02 -0.01 -0.06 9 1 -0.35 -0.55 0.02 -0.12 -0.20 0.01 0.38 0.59 -0.03 10 1 -0.04 0.00 -0.02 -0.05 0.00 -0.04 0.08 0.01 0.05 11 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 12 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 13 1 -0.08 0.13 0.04 0.20 -0.34 -0.12 0.01 -0.02 -0.01 14 1 0.01 0.00 -0.18 -0.04 -0.01 0.49 0.00 0.00 0.02 15 1 -0.08 -0.13 0.05 0.21 0.35 -0.12 -0.01 -0.02 0.01 16 1 0.01 0.00 -0.19 -0.04 0.01 0.50 0.00 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07018 397.36112 709.14931 X 1.00000 -0.00034 -0.00247 Y 0.00034 1.00000 -0.00001 Z 0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21797 0.12214 Rotational constants (GHZ): 4.71125 4.54182 2.54494 Zero-point vibrational energy 356549.4 (Joules/Mol) 85.21736 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.14 350.75 494.04 675.53 690.75 (Kelvin) 967.15 1099.11 1160.08 1321.67 1336.92 1356.03 1382.28 1431.70 1479.04 1542.02 1595.57 1614.75 1663.50 1681.60 1704.37 1717.01 1764.04 1824.71 1826.97 1847.00 1854.65 1860.80 1882.37 1904.72 1935.10 1948.66 2591.59 3832.12 3834.91 3852.76 3865.12 3940.03 3942.10 3947.52 3950.85 3953.24 3970.70 Zero-point correction= 0.135803 (Hartree/Particle) Thermal correction to Energy= 0.141497 Thermal correction to Enthalpy= 0.142442 Thermal correction to Gibbs Free Energy= 0.106838 Sum of electronic and zero-point Energies= 0.129618 Sum of electronic and thermal Energies= 0.135312 Sum of electronic and thermal Enthalpies= 0.136257 Sum of electronic and thermal Free Energies= 0.100653 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.791 21.903 74.934 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.942 9.623 Vibration 1 0.609 1.933 3.106 Vibration 2 0.659 1.773 1.775 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.721197D-49 -49.141946 -113.153512 Total V=0 0.210250D+14 13.322736 30.676733 Vib (Bot) 0.209802D-61 -61.678190 -142.019282 Vib (Bot) 1 0.170820D+01 0.232539 0.535440 Vib (Bot) 2 0.802925D+00 -0.095325 -0.219494 Vib (Bot) 3 0.539611D+00 -0.267919 -0.616906 Vib (Bot) 4 0.359393D+00 -0.444430 -1.023338 Vib (Bot) 5 0.348335D+00 -0.458003 -1.054591 Vib (V=0) 0.611634D+01 0.786492 1.810964 Vib (V=0) 1 0.227987D+01 0.357911 0.824119 Vib (V=0) 2 0.144588D+01 0.160132 0.368718 Vib (V=0) 3 0.123565D+01 0.091895 0.211597 Vib (V=0) 4 0.111576D+01 0.047572 0.109538 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117611D+06 5.070447 11.675136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057668 0.000017303 0.000015025 2 1 -0.000015517 0.000004627 -0.000018918 3 1 0.000024711 0.000013213 0.000029845 4 6 -0.000052087 0.000022569 0.000000965 5 1 -0.000013226 0.000007319 0.000008320 6 6 -0.000000228 -0.000039165 -0.000003097 7 6 0.000093350 -0.000020072 -0.000039390 8 1 -0.000016597 -0.000010952 0.000023765 9 1 0.000044781 0.000039651 0.000001892 10 1 -0.000050274 0.000006149 0.000004103 11 6 0.000033663 -0.000029830 0.000121680 12 6 -0.000021190 -0.000037803 -0.000108554 13 1 0.000001789 0.000005064 -0.000030992 14 1 0.000012084 0.000032871 -0.000063139 15 1 0.000010016 -0.000019565 0.000022317 16 1 0.000006391 0.000008623 0.000036179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121680 RMS 0.000037667 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074963 RMS 0.000019292 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03419 0.03961 0.04497 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07643 0.07833 0.09214 Eigenvalues --- 0.09507 0.10804 0.10837 0.14156 0.15160 Eigenvalues --- 0.15897 0.24478 0.24783 0.25339 0.25393 Eigenvalues --- 0.25453 0.25483 0.25957 0.27121 0.27345 Eigenvalues --- 0.27979 0.32135 0.36337 0.36536 0.38203 Eigenvalues --- 0.43755 0.71711 Angle between quadratic step and forces= 69.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031126 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09860 -0.00001 0.00000 -0.00009 -0.00009 2.09851 R2 2.09370 -0.00004 0.00000 -0.00012 -0.00012 2.09358 R3 2.83612 0.00002 0.00000 0.00005 0.00005 2.83618 R4 2.90462 0.00007 0.00000 0.00018 0.00018 2.90481 R5 2.05694 0.00001 0.00000 0.00004 0.00004 2.05698 R6 2.52644 0.00007 0.00000 0.00005 0.00005 2.52649 R7 2.83609 0.00002 0.00000 0.00008 0.00008 2.83618 R8 2.05676 0.00006 0.00000 0.00022 0.00022 2.05698 R9 2.09868 -0.00003 0.00000 -0.00017 -0.00017 2.09851 R10 2.09371 -0.00004 0.00000 -0.00012 -0.00012 2.09358 R11 2.90475 -0.00001 0.00000 0.00006 0.00006 2.90481 R12 2.89979 0.00005 0.00000 0.00022 0.00022 2.90000 R13 2.08761 0.00001 0.00000 0.00004 0.00004 2.08765 R14 2.09233 -0.00007 0.00000 -0.00031 -0.00031 2.09202 R15 2.08760 0.00002 0.00000 0.00005 0.00005 2.08765 R16 2.09221 -0.00004 0.00000 -0.00019 -0.00019 2.09202 A1 1.84919 -0.00001 0.00000 -0.00018 -0.00018 1.84901 A2 1.89537 0.00000 0.00000 0.00016 0.00016 1.89553 A3 1.91675 0.00001 0.00000 0.00009 0.00009 1.91684 A4 1.92073 -0.00001 0.00000 -0.00020 -0.00020 1.92053 A5 1.91450 0.00002 0.00000 0.00010 0.00010 1.91460 A6 1.96371 -0.00001 0.00000 0.00002 0.00002 1.96373 A7 2.00588 0.00000 0.00000 -0.00005 -0.00005 2.00583 A8 2.15386 -0.00001 0.00000 -0.00002 -0.00002 2.15385 A9 2.12333 0.00001 0.00000 0.00007 0.00007 2.12340 A10 2.15369 0.00001 0.00000 0.00016 0.00016 2.15385 A11 2.12332 0.00001 0.00000 0.00008 0.00008 2.12340 A12 2.00606 -0.00003 0.00000 -0.00024 -0.00024 2.00583 A13 1.89532 0.00001 0.00000 0.00021 0.00021 1.89553 A14 1.92086 -0.00001 0.00000 -0.00033 -0.00033 1.92053 A15 1.96384 0.00000 0.00000 -0.00011 -0.00011 1.96373 A16 1.84862 0.00001 0.00000 0.00039 0.00039 1.84901 A17 1.91684 -0.00001 0.00000 0.00000 0.00000 1.91684 A18 1.91473 0.00000 0.00000 -0.00013 -0.00013 1.91460 A19 1.93518 0.00000 0.00000 0.00003 0.00003 1.93521 A20 1.92165 -0.00001 0.00000 -0.00018 -0.00018 1.92148 A21 1.91200 -0.00001 0.00000 -0.00016 -0.00016 1.91183 A22 1.92491 0.00000 0.00000 -0.00026 -0.00026 1.92465 A23 1.91289 0.00001 0.00000 0.00012 0.00012 1.91302 A24 1.85553 0.00001 0.00000 0.00046 0.00046 1.85599 A25 1.93514 0.00000 0.00000 0.00007 0.00007 1.93521 A26 1.92146 0.00000 0.00000 0.00001 0.00001 1.92148 A27 1.91187 0.00000 0.00000 -0.00003 -0.00003 1.91183 A28 1.92497 -0.00001 0.00000 -0.00032 -0.00032 1.92465 A29 1.91308 -0.00001 0.00000 -0.00006 -0.00006 1.91302 A30 1.85566 0.00001 0.00000 0.00034 0.00034 1.85599 D1 -1.27848 0.00001 0.00000 0.00080 0.00080 -1.27768 D2 1.84704 0.00001 0.00000 0.00084 0.00084 1.84788 D3 0.73842 -0.00001 0.00000 0.00056 0.00056 0.73898 D4 -2.41925 -0.00001 0.00000 0.00060 0.00060 -2.41865 D5 2.87914 0.00000 0.00000 0.00055 0.00055 2.87970 D6 -0.27852 0.00000 0.00000 0.00060 0.00060 -0.27793 D7 -1.34131 0.00000 0.00000 -0.00066 -0.00066 -1.34198 D8 0.79367 -0.00001 0.00000 -0.00101 -0.00101 0.79266 D9 2.82827 0.00000 0.00000 -0.00061 -0.00061 2.82766 D10 2.91628 0.00000 0.00000 -0.00055 -0.00055 2.91573 D11 -1.23192 -0.00001 0.00000 -0.00090 -0.00090 -1.23282 D12 0.80268 0.00000 0.00000 -0.00050 -0.00050 0.80218 D13 0.77206 0.00000 0.00000 -0.00038 -0.00038 0.77168 D14 2.90704 -0.00001 0.00000 -0.00073 -0.00073 2.90632 D15 -1.34154 0.00000 0.00000 -0.00033 -0.00033 -1.34187 D16 0.02622 0.00000 0.00000 -0.00051 -0.00051 0.02570 D17 -3.13279 0.00000 0.00000 -0.00019 -0.00019 -3.13297 D18 -3.13250 0.00000 0.00000 -0.00047 -0.00047 -3.13297 D19 -0.00832 0.00000 0.00000 -0.00014 -0.00014 -0.00846 D20 1.84761 -0.00001 0.00000 0.00026 0.00026 1.84788 D21 -2.41932 0.00001 0.00000 0.00067 0.00067 -2.41865 D22 -0.27812 0.00000 0.00000 0.00019 0.00019 -0.27793 D23 -1.27764 -0.00001 0.00000 -0.00005 -0.00005 -1.27768 D24 0.73862 0.00001 0.00000 0.00036 0.00036 0.73898 D25 2.87982 0.00000 0.00000 -0.00012 -0.00012 2.87970 D26 0.77169 0.00000 0.00000 -0.00001 -0.00001 0.77168 D27 2.90675 0.00000 0.00000 -0.00044 -0.00044 2.90631 D28 -1.34179 0.00000 0.00000 -0.00008 -0.00008 -1.34187 D29 -1.34177 0.00000 0.00000 -0.00020 -0.00020 -1.34198 D30 0.79329 -0.00001 0.00000 -0.00063 -0.00063 0.79266 D31 2.82793 0.00000 0.00000 -0.00027 -0.00027 2.82766 D32 2.91633 -0.00001 0.00000 -0.00060 -0.00060 2.91573 D33 -1.23179 -0.00002 0.00000 -0.00103 -0.00103 -1.23282 D34 0.80285 -0.00001 0.00000 -0.00067 -0.00067 0.80218 D35 -1.03534 -0.00001 0.00000 0.00007 0.00007 -1.03526 D36 3.11491 -0.00001 0.00000 0.00022 0.00022 3.11513 D37 1.07755 -0.00001 0.00000 0.00004 0.00004 1.07759 D38 3.11468 0.00001 0.00000 0.00045 0.00045 3.11513 D39 0.98174 0.00001 0.00000 0.00061 0.00061 0.98235 D40 -1.05562 0.00001 0.00000 0.00042 0.00042 -1.05520 D41 1.07762 -0.00001 0.00000 -0.00003 -0.00003 1.07759 D42 -1.05532 -0.00001 0.00000 0.00012 0.00012 -1.05520 D43 -3.09268 -0.00001 0.00000 -0.00007 -0.00007 -3.09275 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.155407D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1079 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5008 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5371 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3369 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.5008 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0884 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.1106 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1079 -DE/DX = 0.0 ! ! R11 R(7,11) 1.5371 -DE/DX = 0.0 ! ! R12 R(11,12) 1.5345 -DE/DX = 0.0001 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1072 -DE/DX = -0.0001 ! ! R15 R(12,15) 1.1047 -DE/DX = 0.0 ! ! R16 R(12,16) 1.1071 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9509 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5966 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8216 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0496 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6929 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.5125 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9284 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4072 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6578 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3972 -DE/DX = 0.0 ! ! A11 A(4,6,9) 121.6571 -DE/DX = 0.0 ! ! A12 A(7,6,9) 114.9389 -DE/DX = 0.0 ! ! A13 A(6,7,8) 108.5939 -DE/DX = 0.0 ! ! A14 A(6,7,10) 110.0571 -DE/DX = 0.0 ! ! A15 A(6,7,11) 112.5198 -DE/DX = 0.0 ! ! A16 A(8,7,10) 105.9179 -DE/DX = 0.0 ! ! A17 A(8,7,11) 109.8269 -DE/DX = 0.0 ! ! A18 A(10,7,11) 109.706 -DE/DX = 0.0 ! ! A19 A(7,11,12) 110.8776 -DE/DX = 0.0 ! ! A20 A(7,11,13) 110.1026 -DE/DX = 0.0 ! ! A21 A(7,11,14) 109.5495 -DE/DX = 0.0 ! ! A22 A(12,11,13) 110.2891 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6008 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.3141 -DE/DX = 0.0 ! ! A25 A(1,12,11) 110.8754 -DE/DX = 0.0 ! ! A26 A(1,12,15) 110.0916 -DE/DX = 0.0 ! ! A27 A(1,12,16) 109.542 -DE/DX = 0.0 ! ! A28 A(11,12,15) 110.2925 -DE/DX = 0.0 ! ! A29 A(11,12,16) 109.6113 -DE/DX = 0.0 ! ! A30 A(15,12,16) 106.3213 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -73.2515 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 105.8274 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 42.3084 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -138.6127 -DE/DX = 0.0 ! ! D5 D(12,1,4,5) 164.9628 -DE/DX = 0.0 ! ! D6 D(12,1,4,6) -15.9582 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -76.8516 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) 45.4738 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 162.0479 -DE/DX = 0.0 ! ! D10 D(3,1,12,11) 167.0907 -DE/DX = 0.0 ! ! D11 D(3,1,12,15) -70.5839 -DE/DX = 0.0 ! ! D12 D(3,1,12,16) 45.9902 -DE/DX = 0.0 ! ! D13 D(4,1,12,11) 44.2358 -DE/DX = 0.0 ! ! D14 D(4,1,12,15) 166.5613 -DE/DX = 0.0 ! ! D15 D(4,1,12,16) -76.8646 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 1.5022 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) -179.4955 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.4791 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.4767 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) 105.8603 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) -138.6167 -DE/DX = 0.0 ! ! D22 D(4,6,7,11) -15.9349 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) -73.2031 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) 42.3198 -DE/DX = 0.0 ! ! D25 D(9,6,7,11) 165.0016 -DE/DX = 0.0 ! ! D26 D(6,7,11,12) 44.2145 -DE/DX = 0.0 ! ! D27 D(6,7,11,13) 166.5447 -DE/DX = 0.0 ! ! D28 D(6,7,11,14) -76.8791 -DE/DX = 0.0 ! ! D29 D(8,7,11,12) -76.878 -DE/DX = 0.0 ! ! D30 D(8,7,11,13) 45.4521 -DE/DX = 0.0 ! ! D31 D(8,7,11,14) 162.0283 -DE/DX = 0.0 ! ! D32 D(10,7,11,12) 167.0935 -DE/DX = 0.0 ! ! D33 D(10,7,11,13) -70.5763 -DE/DX = 0.0 ! ! D34 D(10,7,11,14) 45.9999 -DE/DX = 0.0 ! ! D35 D(7,11,12,1) -59.3205 -DE/DX = 0.0 ! ! D36 D(7,11,12,15) 178.4711 -DE/DX = 0.0 ! ! D37 D(7,11,12,16) 61.7391 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) 178.458 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) 56.2496 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) -60.4825 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) 61.7429 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) -60.4656 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) -177.1976 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|SL7514|02-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.489263764,0.0045595844,0.1682118189|H,-1.833 7746038,-0.1964101426,1.2046488181|H,-2.4075091057,0.1298494877,-0.438 9610168|C,-0.6937236964,1.2771731867,0.1665848996|H,-1.2819314198,2.18 60680252,0.2794061438|C,0.6381175892,1.3125549482,0.0555008804|C,1.485 92591,0.085661883,-0.112839385|H,1.8361022752,0.0389335845,-1.16572671 8|H,1.1874203626,2.2521088021,0.0657223162|H,2.3999233116,0.1672594995 ,0.5080358133|C,0.7309537945,-1.2050583492,0.2432781368|C,-0.682268961 1,-1.1946260393,-0.3545384149|H,1.2928292057,-2.0853134791,-0.11706614 97|H,0.6678485524,-1.305648199,1.3441055679|H,-1.2061236894,-2.1375369 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0832,0.00000023,0.00003917,0.00000310,-0.00009335,0.00002007,0.0000393 9,0.00001660,0.00001095,-0.00002377,-0.00004478,-0.00003965,-0.0000018 9,0.00005027,-0.00000615,-0.00000410,-0.00003366,0.00002983,-0.0001216 8,0.00002119,0.00003780,0.00010855,-0.00000179,-0.00000506,0.00003099, -0.00001208,-0.00003287,0.00006314,-0.00001002,0.00001957,-0.00002232, -0.00000639,-0.00000862,-0.00003618|||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:48:44 2017.