Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8296. 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 10-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product- new-opt.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 -0.84363 0.85105 -0.38382 C 0.49733 0.88235 0. C 1.19487 2.0901 0. C 0.5511 3.26749 0.38281 C -0.89761 3.29853 -0.00168 C -1.59521 2.09033 -0.00068 H -1.39353 -0.10119 -0.38332 H 0.55146 0.486 0.99241 H 2.03957 1.96741 0.64523 H 1.10438 3.67872 1.20114 H -1.21411 3.84707 0.86078 H -2.69482 2.09051 -0.00086 H -1.21352 3.84531 -0.86548 H 0.63001 3.95166 -0.43608 H 1.56607 2.24088 -0.99216 H 1.02636 0.21172 -0.64441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.4992 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(3,15) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.4992 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(4,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.3951 estimate D2E/DX2 ! ! R14 R(5,11) 1.07 estimate D2E/DX2 ! ! R15 R(5,13) 1.07 estimate D2E/DX2 ! ! R16 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.1416 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.7127 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A6 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A8 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A9 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A10 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A11 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A12 A(2,3,15) 107.1891 estimate D2E/DX2 ! ! A13 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A14 A(4,3,15) 107.1891 estimate D2E/DX2 ! ! A15 A(9,3,15) 107.544 estimate D2E/DX2 ! ! A16 A(3,4,5) 113.1366 estimate D2E/DX2 ! ! A17 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A18 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A19 A(5,4,10) 133.4611 estimate D2E/DX2 ! ! A20 A(5,4,14) 82.0534 estimate D2E/DX2 ! ! A21 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A22 A(4,5,6) 117.7149 estimate D2E/DX2 ! ! A23 A(4,5,11) 95.148 estimate D2E/DX2 ! ! A24 A(4,5,13) 120.1932 estimate D2E/DX2 ! ! A25 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A26 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A27 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A28 A(1,6,5) 117.7119 estimate D2E/DX2 ! ! A29 A(1,6,12) 120.0947 estimate D2E/DX2 ! ! A30 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -33.8042 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 88.5925 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -156.201 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -57.5762 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 57.6303 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 33.0182 estimate D2E/DX2 ! ! D8 D(2,1,6,12) -163.8355 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9825 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -16.8362 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 36.99 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 159.3837 estimate D2E/DX2 ! ! D13 D(1,2,3,15) -85.4037 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -85.4067 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 36.987 estimate D2E/DX2 ! ! D16 D(8,2,3,15) 152.1995 estimate D2E/DX2 ! ! D17 D(16,2,3,4) 159.3867 estimate D2E/DX2 ! ! D18 D(16,2,3,9) -78.2195 estimate D2E/DX2 ! ! D19 D(16,2,3,15) 36.993 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -33.8031 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D22 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D23 D(9,3,4,5) -156.1968 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 115.2467 estimate D2E/DX2 ! ! D26 D(15,3,4,5) 88.5906 estimate D2E/DX2 ! ! D27 D(15,3,4,10) -115.1785 estimate D2E/DX2 ! ! D28 D(15,3,4,14) 0.0342 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 33.0235 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 145.5096 estimate D2E/DX2 ! ! D31 D(3,4,5,13) -100.7526 estimate D2E/DX2 ! ! D32 D(10,4,5,6) -114.9382 estimate D2E/DX2 ! ! D33 D(10,4,5,11) -2.4521 estimate D2E/DX2 ! ! D34 D(10,4,5,13) 111.2857 estimate D2E/DX2 ! ! D35 D(14,4,5,6) 138.3812 estimate D2E/DX2 ! ! D36 D(14,4,5,11) -109.1327 estimate D2E/DX2 ! ! D37 D(14,4,5,13) 4.6051 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -33.6638 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 163.172 estimate D2E/DX2 ! ! D40 D(11,5,6,1) -139.2436 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 105.5483 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -57.616 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 -0.843634 0.851050 -0.383816 2 6 0 0.497327 0.882353 0.000000 3 6 0 1.194865 2.090104 0.000000 4 6 0 0.551099 3.267490 0.382809 5 6 0 -0.897614 3.298535 -0.001678 6 6 0 -1.595215 2.090329 -0.000682 7 1 0 -1.393526 -0.101190 -0.383320 8 1 0 0.551459 0.485996 0.992407 9 1 0 2.039568 1.967408 0.645231 10 1 0 1.104381 3.678716 1.201144 11 1 0 -1.214110 3.847072 0.860782 12 1 0 -2.694819 2.090512 -0.000862 13 1 0 -1.213517 3.845307 -0.865475 14 1 0 0.630011 3.951661 -0.436083 15 1 0 1.566065 2.240880 -0.992158 16 1 0 1.026360 0.211716 -0.644414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.893471 2.416260 1.395427 0.000000 5 C 2.477726 2.789946 2.416356 1.499187 0.000000 6 C 1.499159 2.416183 2.790080 2.477788 1.395138 7 H 1.099610 2.165553 3.412986 3.964407 3.456835 8 H 1.993374 1.070000 1.992989 2.847511 3.316382 9 H 3.258534 1.993031 1.070000 1.993645 3.288986 10 H 3.781872 3.103370 1.993645 1.070000 2.366284 11 H 3.265337 3.529805 3.103392 1.918419 1.070000 12 H 2.260488 3.413128 3.889684 3.473969 2.165471 13 H 3.055222 3.529183 3.103238 2.237398 1.070000 14 H 3.433387 3.102970 1.993645 1.070000 1.717242 15 H 2.847517 1.993031 1.070000 1.993645 2.858216 16 H 1.993374 1.070000 1.992989 3.258653 3.693675 6 7 8 9 10 6 C 0.000000 7 H 2.233796 0.000000 8 H 2.858027 2.453646 0.000000 9 H 3.693773 4.138013 2.128281 0.000000 10 H 3.354873 4.799766 3.246961 2.027853 0.000000 11 H 1.993366 4.143519 3.798867 3.763777 2.349380 12 H 1.099604 2.577439 3.754913 4.779854 4.289654 13 H 1.993366 3.979913 4.225143 4.048617 3.109874 14 H 2.933558 4.530241 3.749345 2.663334 1.726278 15 H 3.316532 3.822977 2.836818 1.726278 2.662911 16 H 3.288804 2.453963 1.726252 2.402546 3.928392 11 12 13 14 15 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.256896 3.835073 1.895860 0.000000 15 H 3.707103 4.377261 3.211901 2.027853 0.000000 16 H 4.527818 4.217963 4.274213 3.766654 2.128312 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 1.122652 0.979646 0.155130 2 6 0 1.324963 -0.377293 -0.098362 3 6 0 0.294184 -1.289887 0.124994 4 6 0 -1.025693 -0.933668 -0.154740 5 6 0 -1.310697 0.516325 0.097951 6 6 0 -0.279600 1.428953 -0.126454 7 1 0 1.935320 1.699042 -0.021456 8 1 0 1.610363 -0.467897 -1.125609 9 1 0 0.514926 -2.163654 -0.451811 10 1 0 -1.403328 -1.646343 -0.857867 11 1 0 -2.005594 0.619652 -0.709106 12 1 0 -0.505837 2.500452 -0.225627 13 1 0 -1.810548 0.818201 0.994568 14 1 0 -1.582976 -1.048186 0.751472 15 1 0 0.334962 -1.566425 1.157837 16 1 0 2.157861 -0.689294 0.496480 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0412201 4.9397785 2.6838208 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 150.0703120172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.151496333316 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0071 ********************************************************************** 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 -- -1.16402 -1.02182 -0.96714 -0.79170 -0.78344 Alpha occ. eigenvalues -- -0.65241 -0.62743 -0.57372 -0.54888 -0.53461 Alpha occ. eigenvalues -- -0.50135 -0.48381 -0.47144 -0.41697 -0.40257 Alpha occ. eigenvalues -- -0.36988 -0.31077 Alpha virt. eigenvalues -- 0.03256 0.13806 0.16519 0.18045 0.18838 Alpha virt. eigenvalues -- 0.19352 0.20617 0.21235 0.21858 0.22495 Alpha virt. eigenvalues -- 0.22684 0.23629 0.23816 0.24720 0.25281 Alpha virt. eigenvalues -- 0.25915 0.26481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151874 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.274604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.247706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317474 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.263220 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153510 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.870438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848471 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872243 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847790 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850450 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871530 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853963 0.000000 0.000000 0.000000 14 H 0.000000 0.847291 0.000000 0.000000 15 H 0.000000 0.000000 0.868223 0.000000 16 H 0.000000 0.000000 0.000000 0.861212 Mulliken charges: 1 1 C -0.151874 2 C -0.274604 3 C -0.247706 4 C -0.317474 5 C -0.263220 6 C -0.153510 7 H 0.129562 8 H 0.151529 9 H 0.127757 10 H 0.152210 11 H 0.149550 12 H 0.128470 13 H 0.146037 14 H 0.152709 15 H 0.131777 16 H 0.138788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022312 2 C 0.015712 3 C 0.011828 4 C -0.012555 5 C 0.032367 6 C -0.025040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4819 Y= -0.5170 Z= 0.0133 Tot= 0.7069 N-N= 1.500703120172D+02 E-N=-2.571425410202D+02 KE=-2.145116091692D+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 -0.162266341 0.094507562 0.049970298 2 6 0.005348631 -0.099849333 -0.000865201 3 6 0.101250154 0.003418947 -0.025245688 4 6 -0.016352183 0.081298429 -0.014494574 5 6 -0.030507116 0.037310130 0.061199188 6 6 0.006610198 -0.175436016 -0.061908641 7 1 0.003444910 0.009199750 -0.011364802 8 1 0.000830962 -0.022275918 0.032016168 9 1 0.035689623 -0.004380605 0.014351337 10 1 -0.019454954 0.014851219 0.027595152 11 1 -0.029825204 0.028529902 0.023643662 12 1 0.009834853 -0.003526984 0.000718719 13 1 0.006257100 0.016396363 -0.021722719 14 1 0.047753774 0.045983726 -0.026279548 15 1 0.021454691 0.003952089 -0.032307542 16 1 0.019930903 -0.029979261 -0.015305808 ------------------------------------------------------------------- Cartesian Forces: Max 0.175436016 RMS 0.050489837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154248098 RMS 0.034819308 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01232 0.01602 0.01977 0.02231 0.02281 Eigenvalues --- 0.02872 0.03539 0.04267 0.04693 0.06090 Eigenvalues --- 0.06180 0.06240 0.06724 0.07879 0.10144 Eigenvalues --- 0.10236 0.10306 0.11024 0.12015 0.12127 Eigenvalues --- 0.13757 0.13992 0.15314 0.18608 0.19076 Eigenvalues --- 0.22066 0.31412 0.31824 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.42802 0.44569 Eigenvalues --- 0.45759 0.46473 RFO step: Lambda=-1.93120849D-01 EMin= 1.23234510D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.05253216 RMS(Int)= 0.00081461 Iteration 2 RMS(Cart)= 0.00080809 RMS(Int)= 0.00033331 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00033331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.10160 0.00000 0.08259 0.08253 2.71900 R2 2.83300 -0.10257 0.00000 -0.11045 -0.11098 2.72202 R3 2.07796 -0.00969 0.00000 -0.00967 -0.00967 2.06829 R4 2.63562 0.15425 0.00000 0.12670 0.12704 2.76267 R5 2.02201 0.03799 0.00000 0.03556 0.03556 2.05756 R6 2.02201 0.03786 0.00000 0.03544 0.03544 2.05745 R7 2.63697 0.14964 0.00000 0.12509 0.12562 2.76260 R8 2.02201 0.03733 0.00000 0.03494 0.03494 2.05695 R9 2.02201 0.03796 0.00000 0.03553 0.03553 2.05753 R10 2.83305 0.07643 0.00000 0.07740 0.07747 2.91052 R11 2.02201 0.01675 0.00000 0.01568 0.01568 2.03769 R12 2.02201 0.05304 0.00000 0.04964 0.04964 2.07165 R13 2.63643 0.10077 0.00000 0.07843 0.07807 2.71450 R14 2.02201 0.04251 0.00000 0.03978 0.03978 2.06179 R15 2.02201 0.02407 0.00000 0.02253 0.02253 2.04453 R16 2.07795 -0.00984 0.00000 -0.00981 -0.00981 2.06814 A1 1.97469 0.03507 0.00000 0.04067 0.03990 2.01459 A2 2.09435 -0.00855 0.00000 -0.00659 -0.00641 2.08794 A3 2.05447 -0.01907 0.00000 -0.01982 -0.01963 2.03485 A4 2.09455 -0.01557 0.00000 -0.01480 -0.01450 2.08005 A5 1.87074 -0.00627 0.00000 -0.01119 -0.01114 1.85960 A6 1.87074 0.01255 0.00000 0.01499 0.01488 1.88562 A7 1.87074 0.01312 0.00000 0.01565 0.01541 1.88615 A8 1.87074 0.00323 0.00000 0.00592 0.00594 1.87669 A9 1.87696 -0.00703 0.00000 -0.01127 -0.01125 1.86571 A10 2.09429 -0.03759 0.00000 -0.03380 -0.03279 2.06150 A11 1.87080 0.00407 0.00000 0.00177 0.00166 1.87246 A12 1.87080 0.01899 0.00000 0.01948 0.01920 1.89000 A13 1.87080 0.02017 0.00000 0.02150 0.02112 1.89192 A14 1.87080 0.00547 0.00000 0.00438 0.00430 1.87510 A15 1.87700 -0.00997 0.00000 -0.01293 -0.01290 1.86410 A16 1.97461 -0.01168 0.00000 -0.00471 -0.00442 1.97018 A17 1.87080 0.02723 0.00000 0.03515 0.03423 1.90503 A18 1.87080 -0.00324 0.00000 -0.00454 -0.00488 1.86592 A19 2.32934 -0.02458 0.00000 -0.04894 -0.04903 2.28031 A20 1.43210 0.02970 0.00000 0.05674 0.05715 1.48925 A21 1.87700 -0.01527 0.00000 -0.02516 -0.02423 1.85277 A22 2.05451 0.00717 0.00000 0.00390 0.00336 2.05788 A23 1.66065 0.01704 0.00000 0.03612 0.03629 1.69694 A24 2.09777 -0.01937 0.00000 -0.03305 -0.03295 2.06482 A25 1.87076 -0.00108 0.00000 0.00067 0.00036 1.87112 A26 1.87076 0.00329 0.00000 0.00778 0.00770 1.87846 A27 1.87697 -0.00508 0.00000 -0.01046 -0.01016 1.86680 A28 2.05446 0.03352 0.00000 0.03345 0.03249 2.08695 A29 2.09605 -0.02025 0.00000 -0.02059 -0.02014 2.07591 A30 2.09426 -0.01182 0.00000 -0.00980 -0.00938 2.08487 D1 -0.59000 -0.00011 0.00000 0.00476 0.00489 -0.58511 D2 1.54623 0.00090 0.00000 0.00547 0.00572 1.55195 D3 -2.72622 -0.00416 0.00000 -0.00569 -0.00557 -2.73179 D4 -3.14112 -0.00682 0.00000 -0.01305 -0.01307 3.12900 D5 -1.00489 -0.00581 0.00000 -0.01234 -0.01224 -1.01713 D6 1.00584 -0.01087 0.00000 -0.02350 -0.02352 0.98232 D7 0.57628 -0.00878 0.00000 -0.01784 -0.01766 0.55862 D8 -2.85947 -0.00518 0.00000 -0.00791 -0.00780 -2.86727 D9 -3.14129 0.00102 0.00000 0.00370 0.00373 -3.13756 D10 -0.29385 0.00462 0.00000 0.01363 0.01358 -0.28027 D11 0.64560 -0.01379 0.00000 -0.02168 -0.02163 0.62397 D12 2.78177 -0.01016 0.00000 -0.01548 -0.01534 2.76643 D13 -1.49058 -0.01044 0.00000 -0.02005 -0.02002 -1.51059 D14 -1.49063 -0.00535 0.00000 -0.00931 -0.00926 -1.49988 D15 0.64554 -0.00172 0.00000 -0.00311 -0.00296 0.64258 D16 2.65638 -0.00200 0.00000 -0.00768 -0.00764 2.64874 D17 2.78182 -0.00520 0.00000 -0.00682 -0.00679 2.77504 D18 -1.36519 -0.00157 0.00000 -0.00061 -0.00049 -1.36568 D19 0.64565 -0.00185 0.00000 -0.00519 -0.00517 0.64048 D20 -0.58998 0.00827 0.00000 0.02124 0.02154 -0.56844 D21 2.13677 -0.01443 0.00000 -0.02531 -0.02574 2.11103 D22 -2.13558 -0.02037 0.00000 -0.03943 -0.03956 -2.17514 D23 -2.72615 0.01250 0.00000 0.02466 0.02509 -2.70106 D24 0.00059 -0.01021 0.00000 -0.02189 -0.02219 -0.02159 D25 2.01143 -0.01615 0.00000 -0.03602 -0.03601 1.97542 D26 1.54620 0.01151 0.00000 0.02697 0.02746 1.57366 D27 -2.01024 -0.01119 0.00000 -0.01957 -0.01982 -2.03006 D28 0.00060 -0.01713 0.00000 -0.03370 -0.03364 -0.03305 D29 0.57637 -0.01768 0.00000 -0.03683 -0.03647 0.53990 D30 2.53962 -0.00636 0.00000 -0.01292 -0.01238 2.52724 D31 -1.75846 -0.00786 0.00000 -0.01290 -0.01269 -1.77116 D32 -2.00605 -0.00527 0.00000 -0.00651 -0.00711 -2.01316 D33 -0.04280 0.00605 0.00000 0.01739 0.01698 -0.02581 D34 1.94230 0.00455 0.00000 0.01741 0.01668 1.95898 D35 2.41521 -0.00886 0.00000 -0.01867 -0.01836 2.39685 D36 -1.90472 0.00246 0.00000 0.00523 0.00573 -1.89900 D37 0.08037 0.00096 0.00000 0.00525 0.00542 0.08580 D38 -0.58754 0.01384 0.00000 0.03405 0.03427 -0.55327 D39 2.84789 0.01173 0.00000 0.02603 0.02620 2.87409 D40 -2.43026 -0.00967 0.00000 -0.01235 -0.01222 -2.44248 D41 1.00517 -0.01177 0.00000 -0.02037 -0.02030 0.98488 D42 1.84216 -0.00488 0.00000 -0.00439 -0.00440 1.83776 D43 -1.00559 -0.00698 0.00000 -0.01241 -0.01248 -1.01807 Item Value Threshold Converged? Maximum Force 0.154248 0.000450 NO RMS Force 0.034819 0.000300 NO Maximum Displacement 0.152787 0.001800 NO RMS Displacement 0.052263 0.001200 NO Predicted change in Energy=-8.529333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.889999 0.856778 -0.368932 2 6 0 0.500626 0.839305 -0.000021 3 6 0 1.257702 2.089858 -0.014818 4 6 0 0.569557 3.316539 0.383765 5 6 0 -0.924564 3.313579 0.009935 6 6 0 -1.610166 2.051459 -0.009848 7 1 0 -1.460820 -0.077066 -0.371882 8 1 0 0.549277 0.426977 1.006527 9 1 0 2.120419 1.953331 0.634713 10 1 0 1.081831 3.751468 1.227054 11 1 0 -1.285050 3.863091 0.880845 12 1 0 -2.704380 2.033528 -0.020288 13 1 0 -1.235647 3.869173 -0.864762 14 1 0 0.682751 4.028424 -0.442197 15 1 0 1.642848 2.244212 -1.021458 16 1 0 1.014316 0.137283 -0.654750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438832 0.000000 3 C 2.501700 1.461940 0.000000 4 C 2.957580 2.507734 1.461903 0.000000 5 C 2.486082 2.855398 2.502078 1.540180 0.000000 6 C 1.440433 2.434103 2.868130 2.550794 1.436449 7 H 1.094491 2.196654 3.494770 4.026163 3.453958 8 H 2.036696 1.088815 2.076099 2.955980 3.390852 9 H 3.357431 2.065834 1.088490 2.080020 3.393014 10 H 3.848963 3.213130 2.081856 1.078297 2.387205 11 H 3.279622 3.620475 3.226787 1.996340 1.091053 12 H 2.190496 3.420328 3.962487 3.539497 2.192530 13 H 3.072432 3.597571 3.178860 2.263401 1.081921 14 H 3.540938 3.224774 2.066702 1.096269 1.816285 15 H 2.960756 2.078887 1.088800 2.067968 2.966298 16 H 2.055670 1.088753 2.069130 3.374017 3.780201 6 7 8 9 10 6 C 0.000000 7 H 2.164254 0.000000 8 H 2.887067 2.488888 0.000000 9 H 3.787130 4.238044 2.221821 0.000000 10 H 3.415671 4.866143 3.374091 2.159358 0.000000 11 H 2.044760 4.138243 3.897105 3.912158 2.394670 12 H 1.094411 2.474806 3.771159 4.869717 4.340804 13 H 2.043336 3.983269 4.305391 4.145124 3.124141 14 H 3.058232 4.631942 3.884204 2.744565 1.738497 15 H 3.412127 3.929763 2.934444 1.748024 2.764483 16 H 3.311778 2.500452 1.749292 2.486807 4.075301 11 12 13 14 15 11 H 0.000000 12 H 2.484721 0.000000 13 H 1.746317 2.497980 0.000000 14 H 2.376976 3.953514 1.970830 0.000000 15 H 3.848650 4.465996 3.309197 2.107307 0.000000 16 H 4.639696 4.222202 4.362733 3.911021 2.229053 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 1.466732 0.329607 0.150413 2 6 0 0.996533 -1.006307 -0.103526 3 6 0 -0.410783 -1.323615 0.133210 4 6 0 -1.407544 -0.294925 -0.159066 5 6 0 -0.885268 1.132658 0.088704 6 6 0 0.515799 1.379844 -0.109534 7 1 0 2.521407 0.572252 -0.012976 8 1 0 1.220050 -1.220547 -1.147394 9 1 0 -0.646543 -2.207788 -0.456253 10 1 0 -2.099560 -0.671887 -0.895096 11 1 0 -1.417717 1.617772 -0.730784 12 1 0 0.874230 2.410730 -0.190380 13 1 0 -1.181204 1.636354 0.999343 14 1 0 -1.989276 -0.144913 0.757934 15 1 0 -0.526872 -1.602513 1.179262 16 1 0 1.592671 -1.693035 0.495144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8293491 4.7016930 2.5583878 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 147.8240239589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.965786 -0.002603 0.001612 0.259321 Ang= -30.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.735262290509E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0035 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 -0.098267924 0.076785459 0.054124708 2 6 0.007731546 -0.046879648 -0.007568492 3 6 0.042765728 0.001041023 -0.009331857 4 6 -0.013928630 0.033560737 -0.042607656 5 6 -0.013791910 0.016111169 0.062404834 6 6 0.020763517 -0.113494363 -0.053574096 7 1 0.005788399 0.003394976 -0.011498085 8 1 0.001042169 -0.011502277 0.017129480 9 1 0.017592011 -0.001540681 0.006580491 10 1 -0.020125936 0.004850268 0.018364056 11 1 -0.020047864 0.016353582 0.011159383 12 1 0.005982237 0.000973992 0.001804383 13 1 0.007842732 0.009286408 -0.013352343 14 1 0.035797263 0.026203770 -0.010598317 15 1 0.010276414 0.000701988 -0.015623859 16 1 0.010580250 -0.015846404 -0.007412629 ------------------------------------------------------------------- Cartesian Forces: Max 0.113494363 RMS 0.032948702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079524046 RMS 0.018429298 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.80D-02 DEPred=-8.53D-02 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7347D-01 Trust test= 9.14D-01 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01234 0.01594 0.01951 0.02210 0.02246 Eigenvalues --- 0.03011 0.03550 0.04364 0.04729 0.06071 Eigenvalues --- 0.06196 0.06299 0.06735 0.07916 0.09990 Eigenvalues --- 0.10131 0.10335 0.10959 0.11815 0.12226 Eigenvalues --- 0.13661 0.14002 0.15420 0.18763 0.19161 Eigenvalues --- 0.22050 0.29232 0.32530 0.33726 0.33730 Eigenvalues --- 0.37184 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37780 0.43716 0.44549 Eigenvalues --- 0.46073 0.65511 RFO step: Lambda=-5.78477610D-02 EMin= 1.23429126D-02 Quartic linear search produced a step of 1.49752. Iteration 1 RMS(Cart)= 0.08736639 RMS(Int)= 0.01742565 Iteration 2 RMS(Cart)= 0.02116126 RMS(Int)= 0.00558575 Iteration 3 RMS(Cart)= 0.00022968 RMS(Int)= 0.00558238 Iteration 4 RMS(Cart)= 0.00000197 RMS(Int)= 0.00558238 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00558238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71900 0.04907 0.12359 -0.01957 0.10397 2.82296 R2 2.72202 -0.07952 -0.16619 -0.16743 -0.33622 2.38581 R3 2.06829 -0.00588 -0.01449 -0.00539 -0.01988 2.04841 R4 2.76267 0.06770 0.19025 -0.06673 0.12497 2.88764 R5 2.05756 0.02024 0.05325 0.00297 0.05622 2.11378 R6 2.05745 0.01967 0.05307 0.00016 0.05323 2.11068 R7 2.76260 0.06617 0.18812 -0.05812 0.13273 2.89533 R8 2.05695 0.01806 0.05233 -0.00724 0.04509 2.10204 R9 2.05753 0.01818 0.05320 -0.00840 0.04481 2.10234 R10 2.91052 0.02735 0.11601 -0.07496 0.04096 2.95148 R11 2.03769 0.00676 0.02348 -0.01076 0.01272 2.05041 R12 2.07165 0.02870 0.07434 0.00662 0.08096 2.15260 R13 2.71450 0.04860 0.11691 -0.01517 0.09977 2.81427 R14 2.06179 0.02377 0.05958 0.00959 0.06916 2.13096 R15 2.04453 0.01331 0.03373 0.00460 0.03833 2.08286 R16 2.06814 -0.00601 -0.01470 -0.00574 -0.02044 2.04770 A1 2.01459 0.02159 0.05975 0.05954 0.11253 2.12712 A2 2.08794 -0.00791 -0.00960 -0.02656 -0.04263 2.04530 A3 2.03485 -0.00781 -0.02939 0.04285 0.00919 2.04404 A4 2.08005 -0.01027 -0.02171 -0.02757 -0.04881 2.03124 A5 1.85960 -0.00382 -0.01668 -0.00846 -0.02319 1.83642 A6 1.88562 0.00971 0.02228 0.04019 0.06082 1.94644 A7 1.88615 0.00741 0.02308 0.00060 0.02103 1.90718 A8 1.87669 0.00121 0.00890 0.00399 0.01454 1.89122 A9 1.86571 -0.00403 -0.01684 -0.00786 -0.02448 1.84123 A10 2.06150 -0.01892 -0.04911 0.00364 -0.04091 2.02059 A11 1.87246 0.00003 0.00249 -0.01801 -0.01468 1.85779 A12 1.89000 0.01150 0.02875 0.01238 0.03851 1.92851 A13 1.89192 0.01163 0.03163 0.00785 0.03559 1.92751 A14 1.87510 0.00166 0.00643 -0.00425 0.00355 1.87865 A15 1.86410 -0.00510 -0.01931 -0.00206 -0.02092 1.84318 A16 1.97018 -0.00215 -0.00662 0.04793 0.03486 2.00504 A17 1.90503 0.01649 0.05126 0.02438 0.05842 1.96345 A18 1.86592 -0.00343 -0.00731 -0.01546 -0.03814 1.82779 A19 2.28031 -0.02161 -0.07342 -0.14760 -0.21755 2.06276 A20 1.48925 0.02211 0.08558 0.16306 0.25612 1.74537 A21 1.85277 -0.00900 -0.03629 -0.02269 -0.03826 1.81451 A22 2.05788 0.00069 0.00504 -0.01374 -0.01813 2.03975 A23 1.69694 0.01446 0.05435 0.10833 0.16427 1.86121 A24 2.06482 -0.01485 -0.04934 -0.10136 -0.14935 1.91547 A25 1.87112 -0.00004 0.00053 0.02296 0.01877 1.88989 A26 1.87846 0.00490 0.01153 0.01661 0.01968 1.89814 A27 1.86680 -0.00347 -0.01522 -0.00926 -0.01694 1.84987 A28 2.08695 0.01777 0.04865 0.03460 0.07666 2.16362 A29 2.07591 -0.00767 -0.03015 0.02518 -0.00408 2.07184 A30 2.08487 -0.00890 -0.01405 -0.03893 -0.05233 2.03254 D1 -0.58511 0.00180 0.00732 0.06504 0.07334 -0.51176 D2 1.55195 0.00126 0.00856 0.03915 0.05017 1.60212 D3 -2.73179 -0.00066 -0.00833 0.04501 0.03839 -2.69340 D4 3.12900 -0.00646 -0.01957 -0.08473 -0.10361 3.02539 D5 -1.01713 -0.00700 -0.01832 -0.11061 -0.12678 -1.14391 D6 0.98232 -0.00892 -0.03522 -0.10475 -0.13856 0.84376 D7 0.55862 -0.00746 -0.02644 -0.11859 -0.14851 0.41011 D8 -2.86727 -0.00427 -0.01168 -0.04342 -0.05752 -2.92479 D9 -3.13756 0.00011 0.00558 0.00270 0.01079 -3.12677 D10 -0.28027 0.00331 0.02034 0.07788 0.10178 -0.17849 D11 0.62397 -0.01021 -0.03239 -0.05752 -0.08634 0.53763 D12 2.76643 -0.00811 -0.02297 -0.05945 -0.07948 2.68695 D13 -1.51059 -0.00833 -0.02998 -0.06486 -0.09264 -1.60324 D14 -1.49988 -0.00390 -0.01386 -0.02647 -0.03835 -1.53823 D15 0.64258 -0.00181 -0.00444 -0.02840 -0.03149 0.61109 D16 2.64874 -0.00202 -0.01144 -0.03381 -0.04465 2.60409 D17 2.77504 -0.00353 -0.01016 -0.01964 -0.02799 2.74705 D18 -1.36568 -0.00144 -0.00074 -0.02157 -0.02113 -1.38682 D19 0.64048 -0.00165 -0.00775 -0.02698 -0.03429 0.60618 D20 -0.56844 0.00577 0.03226 0.05571 0.09428 -0.47415 D21 2.11103 -0.01289 -0.03854 -0.11485 -0.15775 1.95329 D22 -2.17514 -0.01707 -0.05925 -0.13739 -0.19536 -2.37050 D23 -2.70106 0.00976 0.03757 0.07073 0.11468 -2.58638 D24 -0.02159 -0.00890 -0.03323 -0.09983 -0.13735 -0.15894 D25 1.97542 -0.01308 -0.05393 -0.12237 -0.17496 1.80046 D26 1.57366 0.00902 0.04112 0.07137 0.11918 1.69284 D27 -2.03006 -0.00964 -0.02968 -0.09919 -0.13285 -2.16291 D28 -0.03305 -0.01382 -0.05038 -0.12172 -0.17046 -0.20351 D29 0.53990 -0.01342 -0.05462 -0.13320 -0.18384 0.35605 D30 2.52724 -0.00403 -0.01854 -0.04215 -0.05535 2.47189 D31 -1.77116 -0.00443 -0.01900 -0.02149 -0.04386 -1.81501 D32 -2.01316 -0.00462 -0.01064 0.00511 -0.01565 -2.02881 D33 -0.02581 0.00477 0.02543 0.09616 0.11285 0.08703 D34 1.95898 0.00437 0.02497 0.11681 0.12434 2.08332 D35 2.39685 -0.00804 -0.02750 -0.08031 -0.09498 2.30187 D36 -1.89900 0.00136 0.00858 0.01075 0.03352 -1.86548 D37 0.08580 0.00095 0.00812 0.03140 0.04501 0.13081 D38 -0.55327 0.01307 0.05132 0.17194 0.22251 -0.33076 D39 2.87409 0.00962 0.03923 0.08581 0.12608 3.00017 D40 -2.44248 -0.00514 -0.01830 0.02962 0.01101 -2.43147 D41 0.98488 -0.00859 -0.03039 -0.05651 -0.08542 0.89946 D42 1.83776 -0.00350 -0.00659 0.02093 0.01130 1.84906 D43 -1.01807 -0.00695 -0.01868 -0.06521 -0.08513 -1.10320 Item Value Threshold Converged? Maximum Force 0.079524 0.000450 NO RMS Force 0.018429 0.000300 NO Maximum Displacement 0.365706 0.001800 NO RMS Displacement 0.090711 0.001200 NO Predicted change in Energy=-5.831760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955837 0.919171 -0.283644 2 6 0 0.505461 0.795632 0.000832 3 6 0 1.321171 2.086176 -0.063320 4 6 0 0.572394 3.367182 0.318535 5 6 0 -0.969854 3.324054 0.075620 6 6 0 -1.596773 1.977539 -0.032642 7 1 0 -1.526674 0.000165 -0.351219 8 1 0 0.568650 0.369842 1.033257 9 1 0 2.199772 1.936749 0.602302 10 1 0 0.933184 3.797959 1.246732 11 1 0 -1.448162 3.868532 0.939545 12 1 0 -2.679551 1.950321 -0.064738 13 1 0 -1.221214 3.905563 -0.826334 14 1 0 0.876274 4.127236 -0.473642 15 1 0 1.740012 2.231941 -1.083616 16 1 0 0.989849 0.039878 -0.663787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493848 0.000000 3 C 2.568114 1.528071 0.000000 4 C 2.948028 2.591965 1.532141 0.000000 5 C 2.431611 2.928321 2.607765 1.561857 0.000000 6 C 1.262515 2.411931 2.920127 2.599946 1.489245 7 H 1.083971 2.210493 3.541828 4.023861 3.397128 8 H 2.088074 1.118566 2.171306 3.081377 3.465751 9 H 3.431944 2.129461 1.112350 2.185182 3.499791 10 H 3.768007 3.278594 2.190199 1.085029 2.284217 11 H 3.230682 3.760390 3.442635 2.172476 1.127653 12 H 2.020490 3.388496 4.003028 3.567848 2.197705 13 H 3.046879 3.652024 3.218086 2.194905 1.102204 14 H 3.699245 3.385589 2.128902 1.139109 2.086859 15 H 3.103373 2.182459 1.112511 2.148984 3.143233 16 H 2.168723 1.116922 2.158163 3.494306 3.895249 6 7 8 9 10 6 C 0.000000 7 H 2.004099 0.000000 8 H 2.899981 2.538467 0.000000 9 H 3.849490 4.306502 2.302494 0.000000 10 H 3.369186 4.798707 3.454048 2.341717 0.000000 11 H 2.131451 4.078786 4.039448 4.141611 2.402115 12 H 1.083596 2.283486 3.775489 4.924726 4.264456 13 H 2.118553 3.946032 4.377558 4.197663 2.991757 14 H 3.306303 4.777223 4.059973 2.776245 1.752526 15 H 3.507621 4.023489 3.052974 1.772241 2.921285 16 H 3.292945 2.536171 1.779393 2.581669 4.216215 11 12 13 14 15 11 H 0.000000 12 H 2.490871 0.000000 13 H 1.780788 2.555337 0.000000 14 H 2.732586 4.189279 2.138454 0.000000 15 H 4.115345 4.544223 3.411167 2.170312 0.000000 16 H 4.813850 4.180089 4.456314 4.093354 2.354600 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 1.360819 -0.555071 0.117589 2 6 0 0.184528 -1.446791 -0.112096 3 6 0 -1.192230 -0.832184 0.136493 4 6 0 -1.308172 0.672125 -0.130093 5 6 0 0.022267 1.473299 0.035580 6 6 0 1.290095 0.695612 -0.039687 7 1 0 2.344343 -1.006242 0.053421 8 1 0 0.260060 -1.762625 -1.182485 9 1 0 -1.908500 -1.395977 -0.501017 10 1 0 -1.937479 0.894902 -0.985448 11 1 0 0.035009 2.250548 -0.781318 12 1 0 2.208475 1.270353 -0.060417 13 1 0 0.004904 2.031689 0.985713 14 1 0 -1.895840 1.078904 0.756894 15 1 0 -1.516785 -1.014764 1.184828 16 1 0 0.261972 -2.388723 0.483119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7048741 4.5373355 2.4735112 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 146.2496760434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945056 -0.005564 0.008704 0.326744 Ang= -38.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.215231657390E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.056999621 -0.098227978 0.005093504 2 6 0.008488715 -0.012887171 -0.006215046 3 6 0.003014552 -0.000814385 0.003192903 4 6 -0.007787088 0.008525318 -0.039751408 5 6 0.005862811 0.011696731 0.032622215 6 6 -0.056695691 0.100465666 0.001719042 7 1 0.004677836 -0.013353760 -0.009799156 8 1 0.001788919 0.000386644 -0.001268096 9 1 -0.000154615 0.003904963 -0.001233530 10 1 -0.008581813 -0.003658886 0.008642776 11 1 0.002076923 -0.002190725 -0.006284516 12 1 -0.009697126 0.008268343 0.002423471 13 1 0.000697187 0.000736817 -0.002342187 14 1 0.004503760 -0.001743588 0.010225786 15 1 -0.001953861 -0.003189024 0.001304983 16 1 -0.003240131 0.002081034 0.001669260 ------------------------------------------------------------------- Cartesian Forces: Max 0.100465666 RMS 0.025143027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.128006354 RMS 0.014544549 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.20D-02 DEPred=-5.83D-02 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 9.36D-01 DXNew= 8.4853D-01 2.8067D+00 Trust test= 8.92D-01 RLast= 9.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01224 0.01511 0.01821 0.01912 0.02223 Eigenvalues --- 0.03359 0.03571 0.04490 0.04839 0.05785 Eigenvalues --- 0.06085 0.06243 0.06800 0.07981 0.09687 Eigenvalues --- 0.09846 0.10458 0.10548 0.10730 0.12439 Eigenvalues --- 0.13009 0.14903 0.15770 0.19541 0.20048 Eigenvalues --- 0.21993 0.32318 0.33701 0.33726 0.36926 Eigenvalues --- 0.37206 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37438 0.43888 0.44253 0.46047 Eigenvalues --- 0.51128 0.57633 RFO step: Lambda=-3.69923839D-02 EMin= 1.22356599D-02 Quartic linear search produced a step of -0.15569. Iteration 1 RMS(Cart)= 0.04912018 RMS(Int)= 0.00299535 Iteration 2 RMS(Cart)= 0.00340701 RMS(Int)= 0.00071675 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00071670 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82296 0.00095 -0.01619 0.03457 0.01834 2.84130 R2 2.38581 0.12801 0.05235 0.17330 0.22566 2.61147 R3 2.04841 0.00947 0.00310 0.01324 0.01633 2.06474 R4 2.88764 0.00678 -0.01946 0.04670 0.02723 2.91487 R5 2.11378 -0.00122 -0.00875 0.01462 0.00586 2.11965 R6 2.11068 -0.00381 -0.00829 0.00898 0.00069 2.11136 R7 2.89533 0.01078 -0.02067 0.05348 0.03279 2.92812 R8 2.10204 -0.00138 -0.00702 0.01114 0.00412 2.10616 R9 2.10234 -0.00235 -0.00698 0.00929 0.00231 2.10465 R10 2.95148 -0.00900 -0.00638 -0.00726 -0.01361 2.93788 R11 2.05041 0.00309 -0.00198 0.00974 0.00776 2.05816 R12 2.15260 -0.00707 -0.01260 0.01116 -0.00145 2.15116 R13 2.81427 0.00367 -0.01553 0.03661 0.02110 2.83537 R14 2.13096 -0.00675 -0.01077 0.00815 -0.00262 2.12833 R15 2.08286 0.00215 -0.00597 0.01542 0.00946 2.09232 R16 2.04770 0.00941 0.00318 0.01295 0.01614 2.06384 A1 2.12712 -0.00983 -0.01752 0.02205 0.00333 2.13046 A2 2.04530 -0.00475 0.00664 -0.03320 -0.02837 2.01694 A3 2.04404 0.01616 -0.00143 0.06182 0.05977 2.10380 A4 2.03124 -0.00445 0.00760 -0.02603 -0.01788 2.01337 A5 1.83642 0.00155 0.00361 -0.00281 0.00054 1.83696 A6 1.94644 0.00114 -0.00947 0.01983 0.01020 1.95664 A7 1.90718 -0.00004 -0.00327 0.00389 0.00013 1.90731 A8 1.89122 0.00270 -0.00226 0.01451 0.01246 1.90368 A9 1.84123 -0.00069 0.00381 -0.00911 -0.00528 1.83595 A10 2.02059 0.01221 0.00637 0.01938 0.02504 2.04563 A11 1.85779 -0.00360 0.00229 -0.00886 -0.00680 1.85099 A12 1.92851 -0.00349 -0.00600 0.00150 -0.00399 1.92452 A13 1.92751 -0.00458 -0.00554 -0.00539 -0.01059 1.91692 A14 1.87865 -0.00316 -0.00055 -0.00151 -0.00206 1.87659 A15 1.84318 0.00178 0.00326 -0.00755 -0.00444 1.83873 A16 2.00504 0.01702 -0.00543 0.05099 0.04541 2.05045 A17 1.96345 -0.00441 -0.00910 0.00334 -0.00459 1.95887 A18 1.82779 -0.00248 0.00594 -0.00226 0.00277 1.83055 A19 2.06276 -0.01277 0.03387 -0.12671 -0.09235 1.97041 A20 1.74537 0.00073 -0.03988 0.10949 0.06739 1.81276 A21 1.81451 0.00207 0.00596 -0.00924 -0.00404 1.81047 A22 2.03975 -0.00234 0.00282 -0.01264 -0.00920 2.03055 A23 1.86121 0.00366 -0.02558 0.07328 0.04750 1.90871 A24 1.91547 -0.00250 0.02325 -0.06762 -0.04464 1.87084 A25 1.88989 0.00109 -0.00292 0.01515 0.01279 1.90268 A26 1.89814 0.00084 -0.00306 0.00150 -0.00156 1.89658 A27 1.84987 -0.00049 0.00264 -0.00660 -0.00439 1.84548 A28 2.16362 -0.00996 -0.01194 0.00595 -0.00664 2.15697 A29 2.07184 0.01429 0.00063 0.04533 0.04578 2.11762 A30 2.03254 -0.00392 0.00815 -0.03785 -0.03017 2.00238 D1 -0.51176 0.00487 -0.01142 0.07404 0.06266 -0.44910 D2 1.60212 0.00322 -0.00781 0.06085 0.05238 1.65449 D3 -2.69340 0.00380 -0.00598 0.05796 0.05131 -2.64209 D4 3.02539 -0.00329 0.01613 -0.08283 -0.06493 2.96046 D5 -1.14391 -0.00494 0.01974 -0.09602 -0.07521 -1.21913 D6 0.84376 -0.00436 0.02157 -0.09891 -0.07628 0.76747 D7 0.41011 -0.00361 0.02312 -0.12405 -0.10199 0.30813 D8 -2.92479 -0.00128 0.00896 -0.04332 -0.03463 -2.95942 D9 -3.12677 0.00008 -0.00168 0.01237 0.01229 -3.11448 D10 -0.17849 0.00241 -0.01585 0.09310 0.07965 -0.09885 D11 0.53763 -0.00091 0.01344 -0.03708 -0.02370 0.51393 D12 2.68695 -0.00146 0.01238 -0.03793 -0.02601 2.66094 D13 -1.60324 -0.00303 0.01442 -0.05087 -0.03678 -1.64002 D14 -1.53823 0.00011 0.00597 -0.01883 -0.01265 -1.55088 D15 0.61109 -0.00045 0.00490 -0.01969 -0.01495 0.59614 D16 2.60409 -0.00202 0.00695 -0.03263 -0.02573 2.57836 D17 2.74705 -0.00050 0.00436 -0.01787 -0.01317 2.73388 D18 -1.38682 -0.00105 0.00329 -0.01872 -0.01547 -1.40229 D19 0.60618 -0.00262 0.00534 -0.03166 -0.02625 0.57994 D20 -0.47415 0.00093 -0.01468 0.03899 0.02335 -0.45080 D21 1.95329 -0.00494 0.02456 -0.10096 -0.07673 1.87656 D22 -2.37050 -0.00589 0.03042 -0.11154 -0.08201 -2.45251 D23 -2.58638 0.00046 -0.01786 0.04092 0.02269 -2.56369 D24 -0.15894 -0.00541 0.02138 -0.09903 -0.07739 -0.23633 D25 1.80046 -0.00636 0.02724 -0.10961 -0.08267 1.71778 D26 1.69284 0.00249 -0.01856 0.05355 0.03453 1.72737 D27 -2.16291 -0.00337 0.02068 -0.08640 -0.06555 -2.22846 D28 -0.20351 -0.00432 0.02654 -0.09698 -0.07083 -0.27434 D29 0.35605 -0.00370 0.02862 -0.09451 -0.06765 0.28840 D30 2.47189 -0.00100 0.00862 -0.02643 -0.01909 2.45280 D31 -1.81501 -0.00087 0.00683 -0.02854 -0.02249 -1.83750 D32 -2.02881 -0.00205 0.00244 -0.00748 -0.00505 -2.03385 D33 0.08703 0.00066 -0.01757 0.06060 0.04352 0.13055 D34 2.08332 0.00079 -0.01936 0.05850 0.04012 2.12343 D35 2.30187 0.00016 0.01479 -0.01600 -0.00197 2.29990 D36 -1.86548 0.00287 -0.00522 0.05208 0.04660 -1.81888 D37 0.13081 0.00300 -0.00701 0.04998 0.04320 0.17400 D38 -0.33076 0.00683 -0.03464 0.14906 0.11389 -0.21688 D39 3.00017 0.00268 -0.01963 0.06166 0.04296 3.04313 D40 -2.43147 0.00278 -0.00171 0.04975 0.04709 -2.38438 D41 0.89946 -0.00137 0.01330 -0.03764 -0.02384 0.87562 D42 1.84906 0.00235 -0.00176 0.04877 0.04632 1.89538 D43 -1.10320 -0.00180 0.01325 -0.03863 -0.02460 -1.12779 Item Value Threshold Converged? Maximum Force 0.128006 0.000450 NO RMS Force 0.014545 0.000300 NO Maximum Displacement 0.184083 0.001800 NO RMS Displacement 0.051857 0.001200 NO Predicted change in Energy=-2.463924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942155 0.854669 -0.256878 2 6 0 0.534806 0.747811 0.003565 3 6 0 1.317780 2.074241 -0.078818 4 6 0 0.552729 3.372132 0.283264 5 6 0 -0.991138 3.369602 0.100439 6 6 0 -1.643050 2.025257 -0.037337 7 1 0 -1.469999 -0.094698 -0.374716 8 1 0 0.622009 0.330058 1.040878 9 1 0 2.198591 1.954478 0.593497 10 1 0 0.865053 3.780381 1.243472 11 1 0 -1.469424 3.923351 0.956640 12 1 0 -2.734544 2.047733 -0.067203 13 1 0 -1.214405 3.966191 -0.805179 14 1 0 0.915301 4.144989 -0.469771 15 1 0 1.742206 2.208930 -1.099665 16 1 0 1.024943 -0.007187 -0.658305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503550 0.000000 3 C 2.574173 1.542482 0.000000 4 C 2.977256 2.639244 1.549492 0.000000 5 C 2.540662 3.035075 2.653525 1.554657 0.000000 6 C 1.381929 2.525192 2.961525 2.595825 1.500412 7 H 1.092612 2.207297 3.544511 4.067342 3.529370 8 H 2.099047 1.121669 2.186319 3.135760 3.567282 9 H 3.434676 2.138280 1.114530 2.194276 3.524209 10 H 3.751911 3.292857 2.205522 1.089134 2.218267 11 H 3.341773 3.874189 3.501412 2.201450 1.126266 12 H 2.161490 3.519014 4.052428 3.561324 2.194290 13 H 3.171171 3.751237 3.243307 2.158791 1.107208 14 H 3.784398 3.451035 2.145421 1.138344 2.135620 15 H 3.122516 2.193125 1.113735 2.163420 3.202902 16 H 2.184814 1.117286 2.180344 3.539679 4.005369 6 7 8 9 10 6 C 0.000000 7 H 2.153596 0.000000 8 H 3.027662 2.561410 0.000000 9 H 3.893734 4.312204 2.307488 0.000000 10 H 3.318360 4.804917 3.464800 2.352597 0.000000 11 H 2.149627 4.232874 4.158478 4.178835 2.356373 12 H 1.092134 2.506721 3.929975 4.978056 4.204407 13 H 2.130855 4.091631 4.472338 4.201407 2.925003 14 H 3.350436 4.865556 4.113609 2.752401 1.752332 15 H 3.552778 4.018770 3.060543 1.771956 2.954513 16 H 3.410955 2.512532 1.778571 2.606259 4.241225 11 12 13 14 15 11 H 0.000000 12 H 2.483289 0.000000 13 H 1.780695 2.556543 0.000000 14 H 2.787595 4.228701 2.163357 0.000000 15 H 4.181172 4.597092 3.451991 2.197468 0.000000 16 H 4.927376 4.325025 4.563330 4.157900 2.370746 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 0.736564 1.313860 0.100370 2 6 0 1.513291 0.044848 -0.116351 3 6 0 0.730891 -1.260041 0.137353 4 6 0 -0.798446 -1.228509 -0.109751 5 6 0 -1.517284 0.144268 0.015601 6 6 0 -0.639609 1.360775 -0.016564 7 1 0 1.325840 2.233933 0.095615 8 1 0 1.839843 0.078332 -1.188910 9 1 0 1.202881 -2.033538 -0.511573 10 1 0 -1.082105 -1.774883 -1.008209 11 1 0 -2.296815 0.232711 -0.792473 12 1 0 -1.176817 2.311621 -0.024057 13 1 0 -2.075537 0.135242 0.971730 14 1 0 -1.243956 -1.847835 0.735107 15 1 0 0.894648 -1.611251 1.181499 16 1 0 2.459579 0.024465 0.477325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385330 4.3918490 2.3823492 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7382409097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.738303 -0.001944 0.001159 -0.674466 Ang= -84.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.859790854628E-02 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0004 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 -0.022157613 0.041747269 0.025087281 2 6 -0.004741238 0.003353014 -0.002419586 3 6 -0.003844043 -0.000304763 0.004177702 4 6 -0.001311827 0.002428362 -0.025755694 5 6 0.006129513 -0.005962929 0.013411604 6 6 0.029479080 -0.037424250 -0.018328497 7 1 0.002479260 0.004416979 -0.004191146 8 1 0.001435005 0.001818621 -0.003185984 9 1 -0.001976930 0.004277893 -0.001907995 10 1 -0.002830048 -0.004303243 0.006944493 11 1 0.004677731 -0.004521412 -0.005878980 12 1 0.004088781 -0.001422633 -0.000266863 13 1 -0.002720353 -0.000318464 -0.001173706 14 1 -0.000646625 -0.005148897 0.009266772 15 1 -0.003556321 -0.002989086 0.002522612 16 1 -0.004504371 0.004353540 0.001697988 ------------------------------------------------------------------- Cartesian Forces: Max 0.041747269 RMS 0.011999441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056603522 RMS 0.007012028 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.29D-02 DEPred=-2.46D-02 R= 5.25D-01 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 1.4270D+00 1.3457D+00 Trust test= 5.25D-01 RLast= 4.49D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01209 0.01456 0.01800 0.01823 0.02214 Eigenvalues --- 0.03340 0.03620 0.04445 0.04871 0.05648 Eigenvalues --- 0.06101 0.06226 0.06819 0.08446 0.09888 Eigenvalues --- 0.09961 0.10425 0.10462 0.10802 0.12519 Eigenvalues --- 0.13068 0.15349 0.15899 0.20062 0.20436 Eigenvalues --- 0.21972 0.32292 0.33698 0.33726 0.36966 Eigenvalues --- 0.37131 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37547 0.44035 0.44499 0.46004 Eigenvalues --- 0.52942 0.80223 RFO step: Lambda=-4.22701979D-03 EMin= 1.20853723D-02 Quartic linear search produced a step of -0.25990. Iteration 1 RMS(Cart)= 0.02308553 RMS(Int)= 0.00063717 Iteration 2 RMS(Cart)= 0.00053632 RMS(Int)= 0.00027958 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00027958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84130 -0.01040 -0.00477 -0.01221 -0.01688 2.82442 R2 2.61147 -0.05660 -0.05865 -0.01358 -0.07213 2.53934 R3 2.06474 -0.00458 -0.00424 -0.00213 -0.00638 2.05836 R4 2.91487 -0.00904 -0.00708 -0.00330 -0.01042 2.90445 R5 2.11965 -0.00351 -0.00152 -0.00653 -0.00805 2.11159 R6 2.11136 -0.00592 -0.00018 -0.01306 -0.01324 2.09813 R7 2.92812 -0.01380 -0.00852 -0.00812 -0.01673 2.91139 R8 2.10616 -0.00317 -0.00107 -0.00556 -0.00663 2.09953 R9 2.10465 -0.00403 -0.00060 -0.00788 -0.00848 2.09618 R10 2.93788 -0.01261 0.00354 -0.02888 -0.02542 2.91245 R11 2.05816 0.00370 -0.00202 0.01062 0.00860 2.06677 R12 2.15116 -0.00983 0.00038 -0.02289 -0.02251 2.12865 R13 2.83537 -0.00819 -0.00548 -0.00744 -0.01289 2.82248 R14 2.12833 -0.00868 0.00068 -0.02091 -0.02023 2.10810 R15 2.09232 0.00134 -0.00246 0.00488 0.00242 2.09474 R16 2.06384 -0.00411 -0.00419 -0.00115 -0.00535 2.05849 A1 2.13046 0.00368 -0.00087 0.00938 0.00812 2.13858 A2 2.01694 -0.00115 0.00737 -0.00304 0.00371 2.02064 A3 2.10380 -0.00180 -0.01553 0.02212 0.00572 2.10953 A4 2.01337 0.00092 0.00465 -0.00098 0.00356 2.01693 A5 1.83696 0.00044 -0.00014 0.01004 0.00999 1.84695 A6 1.95664 -0.00117 -0.00265 -0.01266 -0.01533 1.94131 A7 1.90731 -0.00066 -0.00003 -0.00345 -0.00337 1.90394 A8 1.90368 -0.00015 -0.00324 0.00411 0.00075 1.90444 A9 1.83595 0.00063 0.00137 0.00368 0.00509 1.84104 A10 2.04563 -0.00481 -0.00651 -0.00180 -0.00822 2.03741 A11 1.85099 0.00339 0.00177 0.01409 0.01596 1.86695 A12 1.92452 0.00016 0.00104 -0.00836 -0.00748 1.91704 A13 1.91692 -0.00024 0.00275 -0.01488 -0.01217 1.90475 A14 1.87659 0.00216 0.00054 0.00715 0.00771 1.88430 A15 1.83873 -0.00029 0.00116 0.00410 0.00531 1.84405 A16 2.05045 -0.00478 -0.01180 0.00390 -0.00795 2.04250 A17 1.95887 0.00079 0.00119 -0.02198 -0.02086 1.93801 A18 1.83055 0.00192 -0.00072 0.02378 0.02390 1.85445 A19 1.97041 0.00045 0.02400 -0.03412 -0.01103 1.95938 A20 1.81276 0.00257 -0.01752 0.02946 0.01238 1.82514 A21 1.81047 0.00007 0.00105 0.01221 0.01297 1.82344 A22 2.03055 0.00111 0.00239 0.00418 0.00667 2.03722 A23 1.90871 -0.00025 -0.01234 0.00369 -0.00861 1.90009 A24 1.87084 0.00081 0.01160 0.00304 0.01473 1.88557 A25 1.90268 -0.00029 -0.00332 0.00026 -0.00306 1.89961 A26 1.89658 -0.00165 0.00041 -0.01172 -0.01098 1.88560 A27 1.84548 0.00020 0.00114 0.00006 0.00101 1.84650 A28 2.15697 0.00439 0.00173 0.00545 0.00731 2.16428 A29 2.11762 -0.00337 -0.01190 0.00641 -0.00574 2.11188 A30 2.00238 -0.00078 0.00784 -0.00554 0.00211 2.00449 D1 -0.44910 0.00028 -0.01629 0.05148 0.03528 -0.41383 D2 1.65449 0.00031 -0.01361 0.05369 0.04036 1.69486 D3 -2.64209 0.00075 -0.01333 0.05767 0.04457 -2.59752 D4 2.96046 -0.00237 0.01688 -0.06853 -0.05219 2.90828 D5 -1.21913 -0.00234 0.01955 -0.06631 -0.04710 -1.26623 D6 0.76747 -0.00191 0.01983 -0.06234 -0.04289 0.72458 D7 0.30813 -0.00287 0.02651 -0.09124 -0.06434 0.24379 D8 -2.95942 -0.00053 0.00900 -0.02790 -0.01888 -2.97831 D9 -3.11448 0.00007 -0.00319 0.03074 0.02719 -3.08729 D10 -0.09885 0.00241 -0.02070 0.09408 0.07265 -0.02619 D11 0.51393 -0.00044 0.00616 -0.00661 -0.00033 0.51360 D12 2.66094 -0.00130 0.00676 -0.01608 -0.00918 2.65176 D13 -1.64002 0.00023 0.00956 -0.00782 0.00187 -1.63815 D14 -1.55088 -0.00113 0.00329 -0.01636 -0.01307 -1.56395 D15 0.59614 -0.00199 0.00389 -0.02583 -0.02192 0.57422 D16 2.57836 -0.00046 0.00669 -0.01756 -0.01087 2.56749 D17 2.73388 -0.00144 0.00342 -0.02110 -0.01770 2.71618 D18 -1.40229 -0.00230 0.00402 -0.03057 -0.02655 -1.42884 D19 0.57994 -0.00077 0.00682 -0.02231 -0.01551 0.56443 D20 -0.45080 0.00094 -0.00607 -0.00285 -0.00871 -0.45952 D21 1.87656 -0.00254 0.01994 -0.07558 -0.05516 1.82140 D22 -2.45251 -0.00105 0.02131 -0.05817 -0.03665 -2.48917 D23 -2.56369 0.00011 -0.00590 -0.00828 -0.01423 -2.57792 D24 -0.23633 -0.00337 0.02011 -0.08100 -0.06067 -0.29700 D25 1.71778 -0.00188 0.02149 -0.06359 -0.04216 1.67562 D26 1.72737 -0.00059 -0.00897 -0.00940 -0.01837 1.70900 D27 -2.22846 -0.00407 0.01704 -0.08212 -0.06482 -2.29328 D28 -0.27434 -0.00258 0.01841 -0.06471 -0.04631 -0.32066 D29 0.28840 -0.00158 0.01758 -0.02944 -0.01136 0.27703 D30 2.45280 -0.00135 0.00496 -0.02284 -0.01765 2.43515 D31 -1.83750 -0.00081 0.00585 -0.01934 -0.01310 -1.85060 D32 -2.03385 0.00179 0.00131 0.03822 0.03994 -1.99391 D33 0.13055 0.00202 -0.01131 0.04482 0.03365 0.16420 D34 2.12343 0.00256 -0.01043 0.04832 0.03820 2.16164 D35 2.29990 0.00009 0.00051 0.02246 0.02281 2.32272 D36 -1.81888 0.00033 -0.01211 0.02906 0.01652 -1.80235 D37 0.17400 0.00086 -0.01123 0.03256 0.02108 0.19508 D38 -0.21688 0.00260 -0.02960 0.07867 0.04929 -0.16759 D39 3.04313 0.00061 -0.01117 0.01839 0.00691 3.05004 D40 -2.38438 0.00235 -0.01224 0.07033 0.05843 -2.32595 D41 0.87562 0.00036 0.00620 0.01005 0.01605 0.89167 D42 1.89538 0.00315 -0.01204 0.07640 0.06465 1.96003 D43 -1.12779 0.00115 0.00639 0.01612 0.02226 -1.10553 Item Value Threshold Converged? Maximum Force 0.056604 0.000450 NO RMS Force 0.007012 0.000300 NO Maximum Displacement 0.076626 0.001800 NO RMS Displacement 0.023328 0.001200 NO Predicted change in Energy=-4.810619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945596 0.870357 -0.224248 2 6 0 0.525272 0.762155 0.018076 3 6 0 1.313026 2.077810 -0.085672 4 6 0 0.554367 3.369976 0.272546 5 6 0 -0.976167 3.356403 0.092023 6 6 0 -1.623271 2.018358 -0.055314 7 1 0 -1.471041 -0.071501 -0.376731 8 1 0 0.634391 0.351430 1.051515 9 1 0 2.198057 1.979064 0.578664 10 1 0 0.852144 3.739832 1.257779 11 1 0 -1.445530 3.890885 0.951384 12 1 0 -2.711817 2.037771 -0.091033 13 1 0 -1.221042 3.956941 -0.806941 14 1 0 0.917487 4.158143 -0.445638 15 1 0 1.719874 2.193102 -1.111154 16 1 0 0.988548 0.007212 -0.651372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494618 0.000000 3 C 2.564863 1.536968 0.000000 4 C 2.957159 2.620369 1.540642 0.000000 5 C 2.506270 2.998319 2.628076 1.541203 0.000000 6 C 1.343759 2.489914 2.937056 2.583886 1.493591 7 H 1.089238 2.199118 3.529204 4.045689 3.495019 8 H 2.096001 1.117407 2.175805 3.118464 3.541806 9 H 3.428769 2.143207 1.111023 2.174870 3.494221 10 H 3.696236 3.241955 2.186227 1.093686 2.201982 11 H 3.279578 3.813670 3.460110 2.175260 1.115560 12 H 2.121353 3.481070 4.025046 3.546114 2.187415 13 H 3.153158 3.733220 3.236181 2.159143 1.108489 14 H 3.785449 3.449869 2.147978 1.126432 2.125510 15 H 3.104994 2.179414 1.109248 2.158255 3.173254 16 H 2.160641 1.110281 2.170871 3.514302 3.953458 6 7 8 9 10 6 C 0.000000 7 H 2.119904 0.000000 8 H 3.016746 2.579070 0.000000 9 H 3.873760 4.310438 2.306043 0.000000 10 H 3.288672 4.753427 3.401651 2.317970 0.000000 11 H 2.133398 4.179120 4.106561 4.131550 2.322929 12 H 1.089306 2.463773 3.917432 4.955684 4.173503 13 H 2.117743 4.059055 4.460516 4.185945 2.933991 14 H 3.344619 4.857952 4.100326 2.727167 1.755244 15 H 3.510263 3.981173 3.040915 1.769169 2.959252 16 H 3.349864 2.476126 1.773059 2.619943 4.194749 11 12 13 14 15 11 H 0.000000 12 H 2.474702 0.000000 13 H 1.773829 2.533407 0.000000 14 H 2.758069 4.218242 2.178148 0.000000 15 H 4.142018 4.550237 3.442769 2.224437 0.000000 16 H 4.855562 4.257916 4.528449 4.156634 2.350394 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 0.787605 1.268544 0.076969 2 6 0 1.496529 -0.032694 -0.118200 3 6 0 0.656546 -1.291982 0.148055 4 6 0 -0.858798 -1.181017 -0.106890 5 6 0 -1.488210 0.220752 0.012251 6 6 0 -0.549065 1.382062 -0.001230 7 1 0 1.422385 2.152951 0.113271 8 1 0 1.835815 -0.038117 -1.182837 9 1 0 1.074601 -2.101115 -0.488268 10 1 0 -1.138179 -1.682953 -1.037564 11 1 0 -2.234816 0.351714 -0.806224 12 1 0 -1.029829 2.359524 -0.005691 13 1 0 -2.066626 0.258052 0.957127 14 1 0 -1.359478 -1.786079 0.700617 15 1 0 0.803606 -1.628193 1.194844 16 1 0 2.424875 -0.079771 0.488991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5802051 4.4945898 2.4238670 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 145.4684637717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 0.000615 0.001398 0.026680 Ang= 3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.265803619902E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0001 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 -0.006167198 0.009100247 0.011451287 2 6 0.000564341 -0.000033938 0.000197760 3 6 -0.001417917 -0.000067132 0.001954433 4 6 0.001319638 0.003034997 -0.017077611 5 6 0.001382533 -0.000513250 0.008996388 6 6 0.006224671 -0.008679507 -0.008368922 7 1 0.001593762 0.000184973 -0.002346653 8 1 0.001329862 0.000444502 -0.001079213 9 1 -0.000096434 0.002352533 -0.001336855 10 1 -0.002571467 -0.002814988 0.005510688 11 1 0.001261073 -0.000916776 -0.001789983 12 1 0.000110996 0.000598220 -0.000912354 13 1 -0.001760841 0.000552253 -0.001276874 14 1 0.001577024 -0.002459096 0.005813203 15 1 -0.001892279 -0.002005456 0.000282599 16 1 -0.001457764 0.001222420 -0.000017894 ------------------------------------------------------------------- Cartesian Forces: Max 0.017077611 RMS 0.004465028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010984094 RMS 0.001786273 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.94D-03 DEPred=-4.81D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 2.2632D+00 7.8935D-01 Trust test= 1.23D+00 RLast= 2.63D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01187 0.01473 0.01635 0.01796 0.02186 Eigenvalues --- 0.03158 0.03638 0.04469 0.04878 0.05629 Eigenvalues --- 0.06078 0.06236 0.06811 0.08500 0.09771 Eigenvalues --- 0.09842 0.10384 0.10503 0.10723 0.12535 Eigenvalues --- 0.13033 0.15614 0.15958 0.20312 0.20601 Eigenvalues --- 0.21977 0.32391 0.33699 0.33719 0.35322 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37270 0.37673 0.44017 0.44602 0.46000 Eigenvalues --- 0.52450 0.70775 RFO step: Lambda=-2.11247463D-03 EMin= 1.18739147D-02 Quartic linear search produced a step of 0.51565. Iteration 1 RMS(Cart)= 0.03376219 RMS(Int)= 0.00133897 Iteration 2 RMS(Cart)= 0.00117138 RMS(Int)= 0.00060463 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00060463 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82442 -0.00137 -0.00870 0.00700 -0.00162 2.82280 R2 2.53934 -0.01098 -0.03719 0.00553 -0.03187 2.50746 R3 2.05836 -0.00060 -0.00329 0.00173 -0.00156 2.05680 R4 2.90445 -0.00267 -0.00537 0.00182 -0.00342 2.90103 R5 2.11159 -0.00103 -0.00415 0.00073 -0.00342 2.10817 R6 2.09813 -0.00143 -0.00683 0.00106 -0.00576 2.09236 R7 2.91139 -0.00373 -0.00862 0.00229 -0.00604 2.90535 R8 2.09953 -0.00109 -0.00342 -0.00008 -0.00350 2.09603 R9 2.09618 -0.00116 -0.00437 0.00031 -0.00406 2.09211 R10 2.91245 -0.00198 -0.01311 0.00458 -0.00861 2.90384 R11 2.06677 0.00331 0.00444 0.01060 0.01504 2.08180 R12 2.12865 -0.00492 -0.01161 -0.00872 -0.02033 2.10832 R13 2.82248 -0.00049 -0.00665 0.00832 0.00141 2.82389 R14 2.10810 -0.00235 -0.01043 0.00012 -0.01031 2.09779 R15 2.09474 0.00172 0.00125 0.00703 0.00828 2.10302 R16 2.05849 -0.00007 -0.00276 0.00358 0.00082 2.05931 A1 2.13858 0.00133 0.00419 0.01184 0.01314 2.15172 A2 2.02064 -0.00165 0.00191 -0.01305 -0.01357 2.00707 A3 2.10953 0.00062 0.00295 0.01226 0.01291 2.12243 A4 2.01693 -0.00028 0.00184 -0.00584 -0.00422 2.01271 A5 1.84695 0.00082 0.00515 0.01267 0.01824 1.86519 A6 1.94131 -0.00030 -0.00790 -0.00368 -0.01185 1.92946 A7 1.90394 -0.00044 -0.00174 -0.00368 -0.00568 1.89826 A8 1.90444 0.00014 0.00039 0.00164 0.00229 1.90673 A9 1.84104 0.00011 0.00262 -0.00044 0.00222 1.84326 A10 2.03741 -0.00064 -0.00424 -0.00117 -0.00542 2.03199 A11 1.86695 0.00077 0.00823 0.00135 0.00975 1.87669 A12 1.91704 -0.00032 -0.00386 -0.00184 -0.00592 1.91112 A13 1.90475 -0.00048 -0.00627 -0.00688 -0.01343 1.89132 A14 1.88430 0.00070 0.00398 0.00891 0.01320 1.89750 A15 1.84405 0.00001 0.00274 -0.00058 0.00222 1.84627 A16 2.04250 -0.00015 -0.00410 0.00501 -0.00019 2.04230 A17 1.93801 -0.00027 -0.01076 -0.01324 -0.02509 1.91292 A18 1.85445 -0.00006 0.01232 0.00414 0.01588 1.87033 A19 1.95938 -0.00135 -0.00569 -0.03029 -0.03713 1.92225 A20 1.82514 0.00183 0.00639 0.03626 0.04269 1.86783 A21 1.82344 0.00031 0.00669 0.00469 0.01223 1.83567 A22 2.03722 -0.00059 0.00344 -0.00537 -0.00267 2.03455 A23 1.90009 0.00082 -0.00444 0.01603 0.01182 1.91191 A24 1.88557 0.00033 0.00760 -0.00574 0.00199 1.88756 A25 1.89961 0.00019 -0.00158 0.00432 0.00287 1.90248 A26 1.88560 -0.00046 -0.00566 -0.00521 -0.01063 1.87497 A27 1.84650 -0.00029 0.00052 -0.00441 -0.00399 1.84250 A28 2.16428 0.00062 0.00377 0.00265 0.00517 2.16946 A29 2.11188 0.00027 -0.00296 0.00826 0.00522 2.11710 A30 2.00449 -0.00081 0.00109 -0.00923 -0.00823 1.99626 D1 -0.41383 0.00064 0.01819 0.04391 0.06231 -0.35152 D2 1.69486 0.00050 0.02081 0.04485 0.06575 1.76060 D3 -2.59752 0.00093 0.02298 0.04956 0.07256 -2.52496 D4 2.90828 -0.00132 -0.02691 -0.02563 -0.05189 2.85639 D5 -1.26623 -0.00147 -0.02429 -0.02468 -0.04845 -1.31467 D6 0.72458 -0.00104 -0.02212 -0.01998 -0.04163 0.68295 D7 0.24379 -0.00204 -0.03318 -0.08663 -0.12020 0.12358 D8 -2.97831 -0.00080 -0.00974 -0.06037 -0.07052 -3.04882 D9 -3.08729 -0.00020 0.01402 -0.01617 -0.00130 -3.08859 D10 -0.02619 0.00104 0.03746 0.01009 0.04838 0.02219 D11 0.51360 -0.00001 -0.00017 0.00882 0.00924 0.52283 D12 2.65176 -0.00047 -0.00473 0.00007 -0.00437 2.64739 D13 -1.63815 -0.00021 0.00096 -0.00081 0.00046 -1.63769 D14 -1.56395 -0.00056 -0.00674 -0.00096 -0.00730 -1.57125 D15 0.57422 -0.00102 -0.01130 -0.00971 -0.02091 0.55331 D16 2.56749 -0.00075 -0.00561 -0.01059 -0.01607 2.55142 D17 2.71618 -0.00052 -0.00913 0.00067 -0.00809 2.70809 D18 -1.42884 -0.00098 -0.01369 -0.00809 -0.02170 -1.45054 D19 0.56443 -0.00072 -0.00800 -0.00896 -0.01687 0.54757 D20 -0.45952 0.00006 -0.00449 -0.02367 -0.02785 -0.48736 D21 1.82140 -0.00233 -0.02844 -0.07667 -0.10470 1.71670 D22 -2.48917 -0.00212 -0.01890 -0.07528 -0.09411 -2.58327 D23 -2.57792 -0.00011 -0.00734 -0.01911 -0.02628 -2.60419 D24 -0.29700 -0.00250 -0.03128 -0.07211 -0.10313 -0.40013 D25 1.67562 -0.00230 -0.02174 -0.07072 -0.09253 1.58308 D26 1.70900 -0.00025 -0.00947 -0.01959 -0.02884 1.68015 D27 -2.29328 -0.00264 -0.03342 -0.07260 -0.10569 -2.39897 D28 -0.32066 -0.00244 -0.02388 -0.07121 -0.09510 -0.41575 D29 0.27703 -0.00117 -0.00586 -0.01402 -0.01974 0.25729 D30 2.43515 -0.00067 -0.00910 0.00114 -0.00796 2.42719 D31 -1.85060 -0.00041 -0.00676 0.00117 -0.00549 -1.85609 D32 -1.99391 0.00074 0.02060 0.03140 0.05176 -1.94215 D33 0.16420 0.00124 0.01735 0.04655 0.06354 0.22774 D34 2.16164 0.00149 0.01970 0.04658 0.06601 2.22765 D35 2.32272 -0.00003 0.01176 0.01959 0.03181 2.35453 D36 -1.80235 0.00047 0.00852 0.03474 0.04359 -1.75877 D37 0.19508 0.00073 0.01087 0.03478 0.04606 0.24114 D38 -0.16759 0.00230 0.02542 0.07152 0.09683 -0.07076 D39 3.05004 0.00108 0.00356 0.04602 0.04970 3.09974 D40 -2.32595 0.00147 0.03013 0.05036 0.08049 -2.24546 D41 0.89167 0.00026 0.00828 0.02486 0.03337 0.92504 D42 1.96003 0.00195 0.03334 0.05605 0.08925 2.04928 D43 -1.10553 0.00074 0.01148 0.03055 0.04212 -1.06341 Item Value Threshold Converged? Maximum Force 0.010984 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.126192 0.001800 NO RMS Displacement 0.033910 0.001200 NO Predicted change in Energy=-2.339305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.949769 0.875542 -0.174147 2 6 0 0.525030 0.766814 0.036738 3 6 0 1.307386 2.079798 -0.107143 4 6 0 0.554140 3.368824 0.259973 5 6 0 -0.973130 3.357014 0.090906 6 6 0 -1.616183 2.019243 -0.082025 7 1 0 -1.460391 -0.069740 -0.348360 8 1 0 0.676129 0.370300 1.068487 9 1 0 2.206883 2.005014 0.537508 10 1 0 0.819917 3.673054 1.284875 11 1 0 -1.445928 3.876997 0.950213 12 1 0 -2.702899 2.048952 -0.157513 13 1 0 -1.227539 3.967337 -0.804224 14 1 0 0.949151 4.179419 -0.397017 15 1 0 1.686312 2.172539 -1.143233 16 1 0 0.959594 0.006831 -0.641154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493762 0.000000 3 C 2.559193 1.535158 0.000000 4 C 2.943918 2.611731 1.537447 0.000000 5 C 2.495697 2.992750 2.621308 1.536645 0.000000 6 C 1.326893 2.483440 2.924303 2.578494 1.494340 7 H 1.088413 2.188611 3.512732 4.031392 3.488985 8 H 2.107831 1.115598 2.168634 3.108009 3.549110 9 H 3.427333 2.147683 1.109173 2.160686 3.484228 10 H 3.617542 3.176639 2.171131 1.101643 2.177260 11 H 3.243315 3.793725 3.453789 2.175992 1.110103 12 H 2.109653 3.478669 4.010720 3.539020 2.182851 13 H 3.167546 3.744604 3.236444 2.159887 1.112868 14 H 3.817220 3.466107 2.149597 1.115676 2.146994 15 H 3.093583 2.171859 1.107099 2.163770 3.162074 16 H 2.149051 1.107231 2.168714 3.504201 3.936377 6 7 8 9 10 6 C 0.000000 7 H 2.111648 0.000000 8 H 3.049161 2.601116 0.000000 9 H 3.872965 4.305609 2.301616 0.000000 10 H 3.246242 4.677154 3.312957 2.294470 0.000000 11 H 2.132077 4.154905 4.100492 4.125248 2.299487 12 H 1.089740 2.463555 3.967213 4.958926 4.138650 13 H 2.113690 4.069400 4.479919 4.176866 2.939900 14 H 3.368459 4.885039 4.090431 2.680161 1.761211 15 H 3.472194 3.944791 3.026588 1.767469 2.982934 16 H 3.316181 2.438835 1.770688 2.633954 4.143706 11 12 13 14 15 11 H 0.000000 12 H 2.479674 0.000000 13 H 1.770284 2.505020 0.000000 14 H 2.764577 4.234823 2.224585 0.000000 15 H 4.135048 4.500233 3.439005 2.264468 0.000000 16 H 4.826714 4.221140 4.527224 4.179738 2.338909 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 0.734498 1.292577 0.041026 2 6 0 1.493563 0.016472 -0.122386 3 6 0 0.697347 -1.263097 0.169934 4 6 0 -0.813893 -1.206864 -0.107078 5 6 0 -1.492801 0.167368 0.001768 6 6 0 -0.590695 1.358409 0.027787 7 1 0 1.349452 2.188038 0.109030 8 1 0 1.848997 -0.015667 -1.179359 9 1 0 1.135139 -2.076522 -0.444021 10 1 0 -1.026663 -1.658268 -1.089209 11 1 0 -2.224902 0.286372 -0.824183 12 1 0 -1.110390 2.315557 0.064104 13 1 0 -2.093783 0.183912 0.938262 14 1 0 -1.309808 -1.875809 0.635428 15 1 0 0.854437 -1.563422 1.223876 16 1 0 2.409409 0.026619 0.499773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024353 4.5197027 2.4398729 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 145.7162718770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.000077 0.001792 -0.017289 Ang= 1.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.763148318583E-05 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.004609055 -0.008119545 0.001240534 2 6 0.001498918 -0.000061744 0.003548056 3 6 -0.000692304 0.000056661 0.000031994 4 6 0.001441877 0.001179426 -0.004684679 5 6 -0.000062900 0.001247403 -0.000755549 6 6 -0.004885206 0.007927480 -0.000806365 7 1 -0.000004606 -0.000935387 -0.000212401 8 1 0.000333149 -0.000202792 -0.000623674 9 1 0.001099314 0.001049213 -0.001202358 10 1 -0.001339421 -0.001520961 0.002653928 11 1 0.000794567 -0.000065320 0.000289234 12 1 -0.000657437 0.000552673 -0.000958411 13 1 -0.000940759 0.000424271 0.000042730 14 1 0.000493365 -0.000595196 0.002790727 15 1 -0.001525051 -0.000840735 -0.000631164 16 1 -0.000162562 -0.000095446 -0.000722603 ------------------------------------------------------------------- Cartesian Forces: Max 0.008119545 RMS 0.002287299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010186175 RMS 0.001270620 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.65D-03 DEPred=-2.34D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.2632D+00 1.1971D+00 Trust test= 1.13D+00 RLast= 3.99D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.01344 0.01499 0.01801 0.02160 Eigenvalues --- 0.03030 0.03817 0.04535 0.04916 0.05594 Eigenvalues --- 0.06064 0.06250 0.06819 0.08568 0.09660 Eigenvalues --- 0.09789 0.10360 0.10502 0.10683 0.12530 Eigenvalues --- 0.12994 0.15845 0.15993 0.20570 0.20802 Eigenvalues --- 0.21977 0.32368 0.33711 0.33726 0.34946 Eigenvalues --- 0.37167 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37260 0.37675 0.44003 0.44523 0.45975 Eigenvalues --- 0.52224 0.85153 RFO step: Lambda=-1.13504829D-03 EMin= 9.34746354D-03 Quartic linear search produced a step of 0.46429. Iteration 1 RMS(Cart)= 0.03661233 RMS(Int)= 0.00106232 Iteration 2 RMS(Cart)= 0.00104662 RMS(Int)= 0.00042861 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00042861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82280 0.00063 -0.00075 0.00133 0.00058 2.82338 R2 2.50746 0.01019 -0.01480 0.01754 0.00257 2.51003 R3 2.05680 0.00085 -0.00072 0.00115 0.00043 2.05723 R4 2.90103 0.00003 -0.00159 0.00034 -0.00109 2.89993 R5 2.10817 -0.00046 -0.00159 -0.00159 -0.00318 2.10499 R6 2.09236 0.00044 -0.00268 0.00134 -0.00134 2.09102 R7 2.90535 0.00020 -0.00280 -0.00058 -0.00318 2.90217 R8 2.09603 0.00012 -0.00162 0.00082 -0.00080 2.09523 R9 2.09211 0.00000 -0.00189 0.00012 -0.00177 2.09035 R10 2.90384 0.00063 -0.00400 0.00011 -0.00391 2.89993 R11 2.08180 0.00173 0.00698 0.00553 0.01251 2.09432 R12 2.10832 -0.00190 -0.00944 -0.00589 -0.01533 2.09299 R13 2.82389 0.00057 0.00066 0.00103 0.00149 2.82538 R14 2.09779 -0.00015 -0.00479 -0.00105 -0.00584 2.09195 R15 2.10302 0.00041 0.00384 0.00103 0.00487 2.10789 R16 2.05931 0.00074 0.00038 0.00040 0.00079 2.06010 A1 2.15172 -0.00055 0.00610 0.00095 0.00471 2.15643 A2 2.00707 -0.00016 -0.00630 0.00058 -0.00697 2.00011 A3 2.12243 0.00073 0.00599 -0.00053 0.00421 2.12664 A4 2.01271 -0.00050 -0.00196 -0.00523 -0.00774 2.00497 A5 1.86519 0.00067 0.00847 0.01141 0.02018 1.88537 A6 1.92946 -0.00037 -0.00550 -0.01020 -0.01575 1.91371 A7 1.89826 0.00011 -0.00264 0.00620 0.00350 1.90176 A8 1.90673 0.00022 0.00106 -0.00168 -0.00052 1.90620 A9 1.84326 -0.00007 0.00103 0.00063 0.00171 1.84497 A10 2.03199 0.00104 -0.00252 -0.00358 -0.00645 2.02555 A11 1.87669 -0.00023 0.00453 0.00344 0.00806 1.88475 A12 1.91112 -0.00038 -0.00275 -0.00052 -0.00320 1.90792 A13 1.89132 -0.00052 -0.00623 -0.00299 -0.00920 1.88212 A14 1.89750 -0.00012 0.00613 0.00412 0.01048 1.90798 A15 1.84627 0.00013 0.00103 -0.00028 0.00075 1.84702 A16 2.04230 0.00138 -0.00009 -0.00140 -0.00264 2.03966 A17 1.91292 -0.00072 -0.01165 -0.00580 -0.01825 1.89468 A18 1.87033 -0.00007 0.00737 0.00777 0.01489 1.88522 A19 1.92225 -0.00061 -0.01724 -0.00504 -0.02284 1.89941 A20 1.86783 -0.00038 0.01982 0.00281 0.02260 1.89044 A21 1.83567 0.00034 0.00568 0.00291 0.00919 1.84486 A22 2.03455 -0.00055 -0.00124 -0.00371 -0.00579 2.02876 A23 1.91191 -0.00016 0.00549 -0.00865 -0.00300 1.90891 A24 1.88756 0.00044 0.00093 0.00953 0.01070 1.89826 A25 1.90248 0.00026 0.00133 -0.00318 -0.00157 1.90091 A26 1.87497 0.00021 -0.00494 0.00725 0.00251 1.87748 A27 1.84250 -0.00015 -0.00185 -0.00044 -0.00239 1.84011 A28 2.16946 -0.00105 0.00240 -0.00151 -0.00031 2.16915 A29 2.11710 0.00098 0.00242 0.00081 0.00345 2.12055 A30 1.99626 0.00007 -0.00382 0.00082 -0.00278 1.99348 D1 -0.35152 0.00018 0.02893 0.01278 0.04185 -0.30968 D2 1.76060 0.00049 0.03053 0.02574 0.05623 1.81683 D3 -2.52496 0.00058 0.03369 0.02763 0.06119 -2.46378 D4 2.85639 -0.00027 -0.02409 -0.00405 -0.02764 2.82875 D5 -1.31467 0.00003 -0.02249 0.00890 -0.01326 -1.32793 D6 0.68295 0.00013 -0.01933 0.01079 -0.00830 0.67465 D7 0.12358 -0.00058 -0.05581 -0.03573 -0.09183 0.03176 D8 -3.04882 -0.00027 -0.03274 -0.03112 -0.06416 -3.11298 D9 -3.08859 -0.00013 -0.00060 -0.01776 -0.01786 -3.10645 D10 0.02219 0.00018 0.02246 -0.01315 0.00981 0.03200 D11 0.52283 0.00068 0.00429 0.02800 0.03247 0.55530 D12 2.64739 0.00053 -0.00203 0.02435 0.02234 2.66973 D13 -1.63769 0.00036 0.00021 0.02559 0.02589 -1.61180 D14 -1.57125 0.00007 -0.00339 0.01215 0.00896 -1.56228 D15 0.55331 -0.00008 -0.00971 0.00850 -0.00116 0.55215 D16 2.55142 -0.00024 -0.00746 0.00974 0.00239 2.55380 D17 2.70809 -0.00002 -0.00376 0.00893 0.00531 2.71340 D18 -1.45054 -0.00017 -0.01007 0.00529 -0.00481 -1.45535 D19 0.54757 -0.00034 -0.00783 0.00653 -0.00127 0.54630 D20 -0.48736 -0.00107 -0.01293 -0.04646 -0.05934 -0.54670 D21 1.71670 -0.00143 -0.04861 -0.05979 -0.10825 1.60845 D22 -2.58327 -0.00142 -0.04369 -0.05516 -0.09889 -2.68216 D23 -2.60419 -0.00108 -0.01220 -0.04618 -0.05835 -2.66254 D24 -0.40013 -0.00144 -0.04788 -0.05950 -0.10725 -0.50739 D25 1.58308 -0.00144 -0.04296 -0.05488 -0.09790 1.48518 D26 1.68015 -0.00090 -0.01339 -0.04642 -0.05979 1.62037 D27 -2.39897 -0.00126 -0.04907 -0.05974 -0.10870 -2.50767 D28 -0.41575 -0.00125 -0.04415 -0.05512 -0.09934 -0.51510 D29 0.25729 0.00005 -0.00917 0.02486 0.01559 0.27289 D30 2.42719 -0.00015 -0.00370 0.01034 0.00654 2.43373 D31 -1.85609 -0.00018 -0.00255 0.01044 0.00791 -1.84818 D32 -1.94215 0.00047 0.02403 0.03861 0.06231 -1.87984 D33 0.22774 0.00026 0.02950 0.02409 0.05326 0.28100 D34 2.22765 0.00023 0.03065 0.02419 0.05463 2.28228 D35 2.35453 0.00057 0.01477 0.03618 0.05111 2.40564 D36 -1.75877 0.00036 0.02024 0.02166 0.04206 -1.71671 D37 0.24114 0.00034 0.02138 0.02176 0.04343 0.28457 D38 -0.07076 0.00062 0.04496 0.01627 0.06106 -0.00970 D39 3.09974 0.00031 0.02308 0.01195 0.03509 3.13483 D40 -2.24546 0.00104 0.03737 0.03351 0.07079 -2.17467 D41 0.92504 0.00073 0.01549 0.02919 0.04482 0.96986 D42 2.04928 0.00097 0.04144 0.03186 0.07307 2.12235 D43 -1.06341 0.00067 0.01956 0.02754 0.04710 -1.01631 Item Value Threshold Converged? Maximum Force 0.010186 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.134008 0.001800 NO RMS Displacement 0.036684 0.001200 NO Predicted change in Energy=-9.296576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948698 0.874639 -0.134497 2 6 0 0.529044 0.768724 0.058653 3 6 0 1.300466 2.081856 -0.129832 4 6 0 0.552967 3.365355 0.260615 5 6 0 -0.970871 3.362744 0.079399 6 6 0 -1.612057 2.025061 -0.107391 7 1 0 -1.452596 -0.075126 -0.305278 8 1 0 0.715482 0.383814 1.087192 9 1 0 2.223865 2.027287 0.481464 10 1 0 0.787049 3.602140 1.317680 11 1 0 -1.444113 3.870207 0.941953 12 1 0 -2.695116 2.060975 -0.226273 13 1 0 -1.227578 3.986256 -0.809171 14 1 0 0.972688 4.200437 -0.333666 15 1 0 1.638242 2.160239 -1.180242 16 1 0 0.939927 0.003330 -0.626722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494070 0.000000 3 C 2.552671 1.534579 0.000000 4 C 2.935094 2.604583 1.535765 0.000000 5 C 2.497381 2.996517 2.615993 1.534578 0.000000 6 C 1.328251 2.488025 2.913163 2.572770 1.495127 7 H 1.088639 2.184360 3.501814 4.022367 3.492705 8 H 2.122011 1.113915 2.169492 3.098262 3.568397 9 H 3.431204 2.152944 1.108750 2.151999 3.485891 10 H 3.544136 3.111264 2.161054 1.108264 2.163547 11 H 3.221429 3.780577 3.446684 2.169660 1.107012 12 H 2.113242 3.485155 3.996800 3.533909 2.181985 13 H 3.196110 3.767141 3.237166 2.168018 1.115447 14 H 3.846079 3.482440 2.153456 1.107563 2.156333 15 H 3.072231 2.168293 1.106163 2.169376 3.136906 16 H 2.137374 1.106522 2.167292 3.498616 3.928793 6 7 8 9 10 6 C 0.000000 7 H 2.115508 0.000000 8 H 3.088391 2.617282 0.000000 9 H 3.880857 4.307606 2.311520 0.000000 10 H 3.205264 4.601336 3.227363 2.289948 0.000000 11 H 2.129293 4.137791 4.103642 4.130673 2.278402 12 H 1.090156 2.472453 4.021223 4.969748 4.109070 13 H 2.118160 4.098703 4.511015 4.173219 2.954617 14 H 3.385907 4.915613 4.080637 2.636751 1.766172 15 H 3.425452 3.913528 3.024636 1.766889 3.007195 16 H 3.296926 2.415295 1.769928 2.640639 4.093349 11 12 13 14 15 11 H 0.000000 12 H 2.490599 0.000000 13 H 1.768273 2.490009 0.000000 14 H 2.752668 4.247542 2.261228 0.000000 15 H 4.114439 4.438231 3.418326 2.306959 0.000000 16 H 4.805947 4.196165 4.538178 4.207453 2.333728 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 0.709452 1.303662 0.012087 2 6 0 1.494126 0.040043 -0.128622 3 6 0 0.716521 -1.242317 0.196672 4 6 0 -0.786286 -1.218321 -0.118873 5 6 0 -1.498120 0.136026 -0.000700 6 6 0 -0.617636 1.343285 0.051061 7 1 0 1.313483 2.206427 0.084858 8 1 0 1.867445 -0.018966 -1.176457 9 1 0 1.171181 -2.073777 -0.378902 10 1 0 -0.938021 -1.613991 -1.142920 11 1 0 -2.213411 0.249206 -0.837973 12 1 0 -1.157265 2.287364 0.128230 13 1 0 -2.121692 0.134108 0.924165 14 1 0 -1.289831 -1.936344 0.557575 15 1 0 0.862539 -1.498252 1.262867 16 1 0 2.397223 0.089962 0.508807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6227848 4.5130047 2.4495304 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 145.7959510380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000355 0.002375 -0.009555 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126132030383E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.003858352 -0.006409825 -0.002394754 2 6 0.001106150 0.000310866 0.004176924 3 6 0.000125647 0.000297736 -0.000833169 4 6 0.000911021 -0.000966059 0.002888667 5 6 -0.000867763 0.001299995 -0.005420897 6 6 -0.004266586 0.006166056 0.001312952 7 1 -0.000736358 -0.000576804 0.000894863 8 1 -0.000516371 -0.000077525 -0.000434850 9 1 0.001476412 0.000149487 -0.001327735 10 1 -0.000686491 -0.000617611 0.000298087 11 1 -0.000255314 0.000715489 0.001419284 12 1 -0.000307392 0.000039402 -0.000533932 13 1 0.000117348 -0.000389034 0.000975819 14 1 0.000718611 0.000968381 0.000653520 15 1 -0.001546348 -0.000072302 -0.000952465 16 1 0.000869082 -0.000838251 -0.000722313 ------------------------------------------------------------------- Cartesian Forces: Max 0.006409825 RMS 0.002038465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007848830 RMS 0.001013838 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.27D-03 DEPred=-9.30D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 2.2632D+00 1.1190D+00 Trust test= 1.36D+00 RLast= 3.73D-01 DXMaxT set to 1.35D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.01335 0.01501 0.01856 0.02189 Eigenvalues --- 0.03205 0.04110 0.04657 0.04951 0.05615 Eigenvalues --- 0.06058 0.06263 0.06819 0.08592 0.09595 Eigenvalues --- 0.09737 0.10387 0.10472 0.10576 0.12497 Eigenvalues --- 0.12956 0.15946 0.16001 0.20587 0.20800 Eigenvalues --- 0.21980 0.32343 0.33710 0.33733 0.36004 Eigenvalues --- 0.37210 0.37229 0.37230 0.37230 0.37252 Eigenvalues --- 0.37509 0.37664 0.43985 0.44433 0.45952 Eigenvalues --- 0.52427 0.78373 RFO step: Lambda=-8.99109984D-04 EMin= 4.63326385D-03 Quartic linear search produced a step of 0.85384. Iteration 1 RMS(Cart)= 0.05359050 RMS(Int)= 0.00176660 Iteration 2 RMS(Cart)= 0.00198167 RMS(Int)= 0.00054415 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00054415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82338 0.00119 0.00050 0.00245 0.00298 2.82636 R2 2.51003 0.00785 0.00219 0.00612 0.00838 2.51841 R3 2.05723 0.00070 0.00036 0.00086 0.00122 2.05845 R4 2.89993 0.00078 -0.00093 0.00038 -0.00049 2.89944 R5 2.10499 -0.00046 -0.00271 -0.00261 -0.00532 2.09967 R6 2.09102 0.00135 -0.00114 0.00435 0.00321 2.09423 R7 2.90217 0.00109 -0.00271 -0.00017 -0.00308 2.89910 R8 2.09523 0.00049 -0.00068 0.00127 0.00059 2.09582 R9 2.09035 0.00043 -0.00151 0.00093 -0.00058 2.08977 R10 2.89993 0.00168 -0.00333 0.00419 0.00083 2.90077 R11 2.09432 0.00001 0.01068 -0.00015 0.01054 2.10485 R12 2.09299 0.00065 -0.01309 0.00196 -0.01113 2.08186 R13 2.82538 0.00049 0.00127 0.00050 0.00184 2.82722 R14 2.09195 0.00154 -0.00499 0.00519 0.00020 2.09215 R15 2.10789 -0.00102 0.00416 -0.00446 -0.00030 2.10759 R16 2.06010 0.00036 0.00067 -0.00046 0.00022 2.06031 A1 2.15643 -0.00040 0.00402 0.00008 0.00185 2.15828 A2 2.00011 0.00052 -0.00595 0.00465 -0.00147 1.99864 A3 2.12664 -0.00011 0.00360 -0.00468 -0.00126 2.12539 A4 2.00497 -0.00033 -0.00661 -0.00560 -0.01377 1.99120 A5 1.88537 0.00027 0.01723 0.00614 0.02367 1.90904 A6 1.91371 -0.00013 -0.01345 -0.00375 -0.01683 1.89688 A7 1.90176 0.00034 0.00299 0.00616 0.00954 1.91130 A8 1.90620 -0.00003 -0.00045 -0.00254 -0.00308 1.90312 A9 1.84497 -0.00010 0.00146 0.00024 0.00172 1.84669 A10 2.02555 0.00053 -0.00550 -0.00839 -0.01564 2.00991 A11 1.88475 -0.00034 0.00688 0.00177 0.00895 1.89370 A12 1.90792 -0.00002 -0.00273 0.00218 0.00016 1.90808 A13 1.88212 0.00000 -0.00785 0.00372 -0.00339 1.87874 A14 1.90798 -0.00023 0.00894 0.00140 0.01069 1.91867 A15 1.84702 0.00002 0.00064 0.00002 0.00042 1.84744 A16 2.03966 0.00076 -0.00225 -0.00594 -0.01047 2.02920 A17 1.89468 -0.00019 -0.01558 0.00506 -0.01084 1.88384 A18 1.88522 -0.00010 0.01271 -0.00041 0.01298 1.89820 A19 1.89941 0.00013 -0.01950 0.00678 -0.01258 1.88683 A20 1.89044 -0.00070 0.01930 -0.00446 0.01522 1.90565 A21 1.84486 0.00003 0.00785 -0.00072 0.00724 1.85210 A22 2.02876 -0.00033 -0.00495 -0.00474 -0.01129 2.01747 A23 1.90891 -0.00029 -0.00256 -0.00617 -0.00860 1.90031 A24 1.89826 0.00019 0.00914 0.00585 0.01560 1.91386 A25 1.90091 0.00004 -0.00134 -0.00375 -0.00455 1.89636 A26 1.87748 0.00044 0.00214 0.00870 0.01109 1.88857 A27 1.84011 -0.00002 -0.00204 0.00095 -0.00121 1.83890 A28 2.16915 -0.00069 -0.00026 -0.00099 -0.00271 2.16644 A29 2.12055 0.00033 0.00295 -0.00175 0.00174 2.12229 A30 1.99348 0.00036 -0.00237 0.00273 0.00089 1.99437 D1 -0.30968 -0.00015 0.03573 -0.00022 0.03565 -0.27403 D2 1.81683 0.00027 0.04801 0.00856 0.05639 1.87322 D3 -2.46378 0.00023 0.05224 0.01022 0.06222 -2.40156 D4 2.82875 0.00015 -0.02360 0.01767 -0.00566 2.82309 D5 -1.32793 0.00057 -0.01132 0.02646 0.01508 -1.31285 D6 0.67465 0.00053 -0.00708 0.02811 0.02091 0.69556 D7 0.03176 0.00004 -0.07841 -0.01555 -0.09409 -0.06233 D8 -3.11298 -0.00005 -0.05478 -0.02097 -0.07599 3.09421 D9 -3.10645 -0.00028 -0.01525 -0.03473 -0.04988 3.12686 D10 0.03200 -0.00038 0.00838 -0.04014 -0.03178 0.00022 D11 0.55530 0.00078 0.02772 0.03812 0.06539 0.62069 D12 2.66973 0.00087 0.01908 0.03866 0.05727 2.72700 D13 -1.61180 0.00071 0.02210 0.04077 0.06268 -1.54912 D14 -1.56228 0.00040 0.00765 0.02936 0.03696 -1.52532 D15 0.55215 0.00049 -0.00099 0.02990 0.02884 0.58099 D16 2.55380 0.00032 0.00204 0.03201 0.03425 2.58805 D17 2.71340 0.00034 0.00454 0.02709 0.03138 2.74478 D18 -1.45535 0.00044 -0.00411 0.02763 0.02326 -1.43209 D19 0.54630 0.00027 -0.00108 0.02973 0.02867 0.57497 D20 -0.54670 -0.00133 -0.05066 -0.06126 -0.11202 -0.65873 D21 1.60845 -0.00076 -0.09242 -0.05235 -0.14483 1.46362 D22 -2.68216 -0.00087 -0.08444 -0.05084 -0.13526 -2.81743 D23 -2.66254 -0.00125 -0.04982 -0.06078 -0.11065 -2.77319 D24 -0.50739 -0.00067 -0.09158 -0.05186 -0.14346 -0.65084 D25 1.48518 -0.00078 -0.08359 -0.05035 -0.13389 1.35130 D26 1.62037 -0.00115 -0.05105 -0.06351 -0.11484 1.50552 D27 -2.50767 -0.00058 -0.09281 -0.05459 -0.14765 -2.65532 D28 -0.51510 -0.00069 -0.08482 -0.05308 -0.13808 -0.65318 D29 0.27289 0.00071 0.01331 0.04581 0.05866 0.33155 D30 2.43373 0.00028 0.00558 0.03208 0.03739 2.47111 D31 -1.84818 0.00021 0.00676 0.03308 0.03973 -1.80845 D32 -1.87984 0.00029 0.05321 0.03778 0.09063 -1.78921 D33 0.28100 -0.00013 0.04548 0.02405 0.06935 0.35035 D34 2.28228 -0.00021 0.04665 0.02505 0.07169 2.35398 D35 2.40564 0.00056 0.04364 0.03745 0.08075 2.48639 D36 -1.71671 0.00013 0.03591 0.02372 0.05947 -1.65724 D37 0.28457 0.00005 0.03708 0.02472 0.06182 0.34639 D38 -0.00970 -0.00025 0.05213 -0.00803 0.04384 0.03414 D39 3.13483 -0.00016 0.02996 -0.00296 0.02693 -3.12143 D40 -2.17467 0.00034 0.06044 0.00689 0.06715 -2.10752 D41 0.96986 0.00043 0.03827 0.01196 0.05024 1.02010 D42 2.12235 0.00012 0.06239 0.00317 0.06515 2.18750 D43 -1.01631 0.00021 0.04022 0.00824 0.04824 -0.96806 Item Value Threshold Converged? Maximum Force 0.007849 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.196457 0.001800 NO RMS Displacement 0.053831 0.001200 NO Predicted change in Energy=-8.226428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.944377 0.875418 -0.093268 2 6 0 0.536910 0.773142 0.086431 3 6 0 1.290105 2.086411 -0.162892 4 6 0 0.551585 3.356055 0.280012 5 6 0 -0.967129 3.371093 0.057379 6 6 0 -1.604711 2.032074 -0.139679 7 1 0 -1.450185 -0.079706 -0.229069 8 1 0 0.759526 0.406531 1.111408 9 1 0 2.253373 2.049234 0.385516 10 1 0 0.743545 3.502881 1.367317 11 1 0 -1.450632 3.870107 0.919307 12 1 0 -2.680051 2.069301 -0.315589 13 1 0 -1.210467 4.006375 -0.826402 14 1 0 1.000828 4.223264 -0.229705 15 1 0 1.555003 2.158664 -1.234119 16 1 0 0.925380 -0.002906 -0.602764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495648 0.000000 3 C 2.542491 1.534320 0.000000 4 C 2.920753 2.590198 1.534136 0.000000 5 C 2.500322 3.002054 2.606537 1.535019 0.000000 6 C 1.332685 2.494509 2.895418 2.564893 1.496100 7 H 1.089287 2.185278 3.493656 4.008828 3.496200 8 H 2.138781 1.111098 2.174246 3.071506 3.589003 9 H 3.439867 2.159654 1.109062 2.148254 3.496659 10 H 3.447600 3.022389 2.155610 1.113839 2.158636 11 H 3.201526 3.772957 3.444469 2.163752 1.107118 12 H 2.118337 3.491488 3.973128 3.529015 2.183545 13 H 3.226637 3.786870 3.221703 2.179884 1.115287 14 H 3.874340 3.495497 2.157379 1.101672 2.163670 15 H 3.032352 2.167956 1.105857 2.175588 3.082061 16 H 2.127681 1.108219 2.166046 3.493084 3.924442 6 7 8 9 10 6 C 0.000000 7 H 2.119312 0.000000 8 H 3.130052 2.629854 0.000000 9 H 3.893705 4.315837 2.336016 0.000000 10 H 3.154142 4.493977 3.106948 2.314434 0.000000 11 H 2.126866 4.113368 4.113158 4.161751 2.269357 12 H 1.090270 2.477557 4.078213 4.983034 4.075332 13 H 2.127176 4.136463 4.538156 4.159007 2.980616 14 H 3.405620 4.952072 4.052685 2.583365 1.770770 15 H 3.346283 3.879637 3.033850 1.767177 3.038561 16 H 3.279779 2.406004 1.770179 2.636578 4.025521 11 12 13 14 15 11 H 0.000000 12 H 2.505861 0.000000 13 H 1.767412 2.484525 0.000000 14 H 2.730312 4.265654 2.300633 0.000000 15 H 4.074325 4.334440 3.350835 2.361891 0.000000 16 H 4.791906 4.168410 4.548207 4.243274 2.338251 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 0.684435 1.311973 -0.019258 2 6 0 1.494360 0.060165 -0.137409 3 6 0 0.731264 -1.217108 0.237286 4 6 0 -0.753304 -1.227076 -0.149406 5 6 0 -1.504068 0.103033 0.003722 6 6 0 -0.644675 1.325463 0.077363 7 1 0 1.272190 2.227956 0.026182 8 1 0 1.883506 -0.030719 -1.174156 9 1 0 1.215911 -2.077506 -0.267542 10 1 0 -0.828362 -1.546410 -1.213844 11 1 0 -2.208829 0.216105 -0.842585 12 1 0 -1.198689 2.255650 0.205850 13 1 0 -2.142578 0.070380 0.917563 14 1 0 -1.267646 -2.003032 0.439683 15 1 0 0.839551 -1.403203 1.321980 16 1 0 2.386871 0.152076 0.513073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6487442 4.5021211 2.4661778 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 145.8832820443 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000551 0.003265 -0.009686 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.240856850425E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.001324138 -0.002283756 -0.003780005 2 6 0.000248096 0.000213875 0.002519659 3 6 0.001254266 0.000590169 -0.000813227 4 6 -0.000435568 -0.002705850 0.007215956 5 6 -0.000557266 0.001071339 -0.006495252 6 6 -0.001702402 0.001839931 0.002351624 7 1 -0.000643234 0.000052139 0.000838781 8 1 -0.001244687 0.000278742 0.000026967 9 1 0.001240522 -0.000457395 -0.001556805 10 1 -0.000351183 0.000039352 -0.001813937 11 1 -0.000979096 0.001016051 0.001292765 12 1 -0.000004297 -0.000315814 0.000489653 13 1 0.001107774 -0.001100225 0.001169063 14 1 0.001099507 0.002249158 -0.000611923 15 1 -0.001761206 0.000496456 -0.000830724 16 1 0.001404635 -0.000984173 -0.000002596 ------------------------------------------------------------------- Cartesian Forces: Max 0.007215956 RMS 0.001920832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501963 RMS 0.000708231 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.15D-03 DEPred=-8.23D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 2.2632D+00 1.5270D+00 Trust test= 1.39D+00 RLast= 5.09D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.01380 0.01513 0.01871 0.02191 Eigenvalues --- 0.03396 0.04189 0.04681 0.05045 0.05641 Eigenvalues --- 0.06059 0.06282 0.06821 0.08451 0.09491 Eigenvalues --- 0.09610 0.10320 0.10391 0.10476 0.12417 Eigenvalues --- 0.12878 0.15886 0.15994 0.20342 0.20662 Eigenvalues --- 0.21985 0.32306 0.33708 0.33727 0.36376 Eigenvalues --- 0.37151 0.37220 0.37230 0.37231 0.37244 Eigenvalues --- 0.37260 0.37794 0.43871 0.44302 0.45861 Eigenvalues --- 0.52288 0.78108 RFO step: Lambda=-8.93147235D-04 EMin= 2.44480048D-03 Quartic linear search produced a step of 0.76448. Iteration 1 RMS(Cart)= 0.06143341 RMS(Int)= 0.00236336 Iteration 2 RMS(Cart)= 0.00265441 RMS(Int)= 0.00090521 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00090521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82636 0.00081 0.00228 0.00157 0.00416 2.83052 R2 2.51841 0.00219 0.00641 0.00308 0.01012 2.52853 R3 2.05845 0.00015 0.00094 0.00007 0.00100 2.05946 R4 2.89944 0.00108 -0.00037 0.00122 0.00066 2.90011 R5 2.09967 -0.00032 -0.00407 -0.00204 -0.00611 2.09356 R6 2.09423 0.00118 0.00245 0.00330 0.00576 2.09999 R7 2.89910 0.00109 -0.00235 -0.00021 -0.00347 2.89563 R8 2.09582 0.00032 0.00045 0.00038 0.00083 2.09666 R9 2.08977 0.00042 -0.00044 0.00063 0.00019 2.08996 R10 2.90077 0.00117 0.00064 0.00198 0.00238 2.90315 R11 2.10485 -0.00183 0.00805 -0.00509 0.00297 2.10782 R12 2.08186 0.00250 -0.00851 0.00611 -0.00240 2.07946 R13 2.82722 0.00022 0.00141 0.00067 0.00255 2.82977 R14 2.09215 0.00189 0.00015 0.00515 0.00531 2.09746 R15 2.10759 -0.00179 -0.00023 -0.00586 -0.00609 2.10150 R16 2.06031 -0.00009 0.00016 -0.00059 -0.00042 2.05989 A1 2.15828 -0.00016 0.00142 -0.00144 -0.00182 2.15646 A2 1.99864 0.00062 -0.00112 0.00407 0.00349 2.00213 A3 2.12539 -0.00044 -0.00096 -0.00195 -0.00235 2.12304 A4 1.99120 -0.00008 -0.01052 -0.00492 -0.01787 1.97333 A5 1.90904 -0.00022 0.01810 -0.00056 0.01791 1.92695 A6 1.89688 0.00016 -0.01287 0.00211 -0.00997 1.88691 A7 1.91130 0.00043 0.00729 0.00585 0.01395 1.92525 A8 1.90312 -0.00021 -0.00235 -0.00196 -0.00430 1.89882 A9 1.84669 -0.00008 0.00131 -0.00022 0.00096 1.84764 A10 2.00991 -0.00011 -0.01195 -0.00966 -0.02532 1.98459 A11 1.89370 -0.00018 0.00684 0.00246 0.01021 1.90391 A12 1.90808 0.00018 0.00012 0.00172 0.00314 1.91122 A13 1.87874 0.00041 -0.00259 0.00852 0.00754 1.88628 A14 1.91867 -0.00025 0.00817 -0.00292 0.00587 1.92454 A15 1.84744 -0.00003 0.00032 0.00090 0.00061 1.84805 A16 2.02920 -0.00016 -0.00800 -0.00912 -0.02116 2.00804 A17 1.88384 0.00044 -0.00829 0.00958 0.00172 1.88556 A18 1.89820 -0.00005 0.00992 -0.00129 0.01030 1.90850 A19 1.88683 0.00049 -0.00962 0.00942 0.00082 1.88765 A20 1.90565 -0.00046 0.01163 -0.00559 0.00716 1.91282 A21 1.85210 -0.00025 0.00554 -0.00225 0.00278 1.85489 A22 2.01747 0.00006 -0.00863 -0.00381 -0.01503 2.00244 A23 1.90031 -0.00019 -0.00658 -0.00399 -0.01039 1.88992 A24 1.91386 -0.00022 0.01193 0.00201 0.01489 1.92876 A25 1.89636 -0.00027 -0.00348 -0.00377 -0.00648 1.88987 A26 1.88857 0.00051 0.00848 0.00821 0.01710 1.90567 A27 1.83890 0.00012 -0.00093 0.00185 0.00076 1.83965 A28 2.16644 -0.00003 -0.00207 -0.00035 -0.00384 2.16260 A29 2.12229 -0.00027 0.00133 -0.00160 0.00038 2.12267 A30 1.99437 0.00031 0.00068 0.00200 0.00332 1.99769 D1 -0.27403 -0.00031 0.02725 -0.00975 0.01765 -0.25638 D2 1.87322 0.00002 0.04311 -0.00604 0.03666 1.90987 D3 -2.40156 -0.00011 0.04756 -0.00545 0.04188 -2.35967 D4 2.82309 0.00020 -0.00433 0.00706 0.00295 2.82604 D5 -1.31285 0.00054 0.01153 0.01077 0.02196 -1.29089 D6 0.69556 0.00041 0.01599 0.01136 0.02718 0.72275 D7 -0.06233 0.00044 -0.07193 0.00745 -0.06438 -0.12671 D8 3.09421 0.00018 -0.05809 0.00294 -0.05527 3.03894 D9 3.12686 -0.00013 -0.03813 -0.01069 -0.04884 3.07802 D10 0.00022 -0.00040 -0.02430 -0.01520 -0.03973 -0.03951 D11 0.62069 0.00061 0.04999 0.03502 0.08394 0.70463 D12 2.72700 0.00092 0.04378 0.04140 0.08423 2.81123 D13 -1.54912 0.00088 0.04792 0.04473 0.09227 -1.45685 D14 -1.52532 0.00062 0.02826 0.03480 0.06276 -1.46256 D15 0.58099 0.00094 0.02205 0.04118 0.06306 0.64404 D16 2.58805 0.00090 0.02618 0.04450 0.07110 2.65915 D17 2.74478 0.00060 0.02399 0.03294 0.05634 2.80112 D18 -1.43209 0.00092 0.01778 0.03932 0.05663 -1.37546 D19 0.57497 0.00087 0.02192 0.04264 0.06467 0.63964 D20 -0.65873 -0.00103 -0.08564 -0.05820 -0.14379 -0.80251 D21 1.46362 -0.00016 -0.11072 -0.04465 -0.15562 1.30800 D22 -2.81743 -0.00025 -0.10341 -0.04294 -0.14608 -2.96350 D23 -2.77319 -0.00102 -0.08459 -0.06134 -0.14580 -2.91898 D24 -0.65084 -0.00015 -0.10967 -0.04779 -0.15763 -0.80847 D25 1.35130 -0.00025 -0.10236 -0.04609 -0.14808 1.20321 D26 1.50552 -0.00107 -0.08780 -0.06555 -0.15379 1.35173 D27 -2.65532 -0.00021 -0.11288 -0.05200 -0.16563 -2.82095 D28 -0.65318 -0.00030 -0.10556 -0.05030 -0.15608 -0.80926 D29 0.33155 0.00107 0.04484 0.05417 0.09810 0.42965 D30 2.47111 0.00060 0.02858 0.04335 0.07142 2.54253 D31 -1.80845 0.00052 0.03037 0.04445 0.07456 -1.73389 D32 -1.78921 0.00023 0.06928 0.04054 0.10949 -1.67972 D33 0.35035 -0.00024 0.05302 0.02972 0.08282 0.43317 D34 2.35398 -0.00032 0.05481 0.03082 0.08596 2.43993 D35 2.48639 0.00051 0.06173 0.04107 0.10197 2.58835 D36 -1.65724 0.00004 0.04547 0.03025 0.07529 -1.58195 D37 0.34639 -0.00004 0.04726 0.03135 0.07843 0.42482 D38 0.03414 -0.00083 0.03352 -0.03008 0.00321 0.03735 D39 -3.12143 -0.00059 0.02059 -0.02589 -0.00533 -3.12675 D40 -2.10752 -0.00040 0.05134 -0.01916 0.03196 -2.07556 D41 1.02010 -0.00016 0.03841 -0.01498 0.02342 1.04352 D42 2.18750 -0.00067 0.04981 -0.02364 0.02560 2.21310 D43 -0.96806 -0.00043 0.03688 -0.01946 0.01706 -0.95101 Item Value Threshold Converged? Maximum Force 0.002502 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.247442 0.001800 NO RMS Displacement 0.061964 0.001200 NO Predicted change in Energy=-8.019970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937288 0.877510 -0.059481 2 6 0 0.547334 0.780189 0.113646 3 6 0 1.276513 2.093791 -0.199342 4 6 0 0.549401 3.340098 0.316386 5 6 0 -0.958921 3.379548 0.027313 6 6 0 -1.594886 2.037842 -0.166918 7 1 0 -1.449119 -0.080294 -0.150832 8 1 0 0.795179 0.437348 1.137557 9 1 0 2.285021 2.067839 0.262429 10 1 0 0.692952 3.391171 1.421341 11 1 0 -1.463344 3.884149 0.877530 12 1 0 -2.662119 2.071730 -0.386153 13 1 0 -1.169002 4.015545 -0.860417 14 1 0 1.028398 4.239596 -0.098764 15 1 0 1.444709 2.172057 -1.289629 16 1 0 0.923874 -0.010181 -0.570783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497847 0.000000 3 C 2.529786 1.534671 0.000000 4 C 2.901010 2.567925 1.532301 0.000000 5 C 2.503636 3.005482 2.588765 1.536279 0.000000 6 C 1.338039 2.499902 2.872126 2.554881 1.497448 7 H 1.089818 2.190023 3.486842 3.988916 3.498933 8 H 2.151299 1.107864 2.182381 3.026662 3.600840 9 H 3.450186 2.167887 1.109502 2.152657 3.506995 10 H 3.342006 2.923781 2.156467 1.115410 2.161512 11 H 3.192899 3.776362 3.445555 2.159171 1.109926 12 H 2.123185 3.495492 3.943121 3.523660 2.186830 13 H 3.246914 3.789740 3.179732 2.189521 1.112066 14 H 3.894751 3.499147 2.162441 1.100402 2.169105 15 H 2.977084 2.170659 1.105957 2.178344 2.994964 16 H 2.124464 1.111265 2.165415 3.485924 3.923378 6 7 8 9 10 6 C 0.000000 7 H 2.123207 0.000000 8 H 3.158425 2.639086 0.000000 9 H 3.903705 4.327708 2.375705 0.000000 10 H 3.096492 4.371642 2.969184 2.372544 0.000000 11 H 2.125329 4.095673 4.129041 4.210412 2.277800 12 H 1.090045 2.481521 4.116528 4.989475 4.032922 13 H 2.138603 4.166277 4.544601 4.121239 3.010504 14 H 3.425490 4.980185 4.004993 2.534973 1.772870 15 H 3.243089 3.839815 3.053251 1.768013 3.066061 16 H 3.271338 2.410885 1.770669 2.620139 3.948553 11 12 13 14 15 11 H 0.000000 12 H 2.513726 0.000000 13 H 1.767587 2.496546 0.000000 14 H 2.699681 4.289773 2.336425 0.000000 15 H 4.010563 4.206230 3.227097 2.422021 0.000000 16 H 4.791891 4.150636 4.546480 4.277187 2.355880 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 0.678410 1.308750 -0.045098 2 6 0 1.494168 0.056595 -0.146073 3 6 0 0.723413 -1.199301 0.282734 4 6 0 -0.732488 -1.221644 -0.194551 5 6 0 -1.506703 0.088267 0.017297 6 6 0 -0.652016 1.315239 0.097281 7 1 0 1.258638 2.231241 -0.038171 8 1 0 1.887721 -0.066163 -1.174377 9 1 0 1.233649 -2.095492 -0.126528 10 1 0 -0.734728 -1.454138 -1.285460 11 1 0 -2.217126 0.213202 -0.826282 12 1 0 -1.204622 2.240243 0.262187 13 1 0 -2.139618 0.023635 0.929400 14 1 0 -1.265055 -2.048953 0.298212 15 1 0 0.767495 -1.301905 1.383039 16 1 0 2.384935 0.170891 0.508434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6793886 4.4962561 2.4917262 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 146.0199326624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000504 0.003464 -0.002649 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.348189073392E-02 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 -0.001509465 0.002257366 -0.004060303 2 6 -0.000551036 -0.000486823 -0.000805264 3 6 0.002482222 0.000548617 0.000045041 4 6 -0.001206200 -0.002501858 0.006886270 5 6 -0.000177914 0.000429398 -0.003544365 6 6 0.001202049 -0.002809911 0.002825676 7 1 -0.000119152 0.000640287 0.000260674 8 1 -0.001412740 0.000774270 0.000667546 9 1 0.000349093 -0.000651523 -0.001522494 10 1 -0.000141411 0.000324650 -0.002582912 11 1 -0.001187654 0.000971956 0.000105201 12 1 0.000158449 -0.000406999 0.001382616 13 1 0.001495679 -0.001428002 0.000412259 14 1 0.001108323 0.002306795 -0.000696138 15 1 -0.001757640 0.000607189 -0.000456879 16 1 0.001267398 -0.000575413 0.001083072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006886270 RMS 0.001783447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727662 RMS 0.000776597 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 Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.07D-03 DEPred=-8.02D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-01 DXNew= 2.5681D+00 1.7663D+00 Trust test= 1.34D+00 RLast= 5.89D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.01419 0.01550 0.01876 0.02051 Eigenvalues --- 0.03433 0.03765 0.04787 0.05248 0.05648 Eigenvalues --- 0.06072 0.06349 0.06836 0.08269 0.09303 Eigenvalues --- 0.09401 0.10160 0.10241 0.10280 0.12297 Eigenvalues --- 0.12753 0.15856 0.15990 0.19867 0.20379 Eigenvalues --- 0.21987 0.32263 0.33698 0.33727 0.35153 Eigenvalues --- 0.37072 0.37228 0.37230 0.37232 0.37254 Eigenvalues --- 0.37258 0.37859 0.43744 0.44126 0.45751 Eigenvalues --- 0.51871 0.82943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.82802644D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.89365 -0.89365 Iteration 1 RMS(Cart)= 0.08197437 RMS(Int)= 0.00507511 Iteration 2 RMS(Cart)= 0.00554392 RMS(Int)= 0.00176097 Iteration 3 RMS(Cart)= 0.00002272 RMS(Int)= 0.00176083 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00176083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83052 0.00016 0.00371 0.00152 0.00635 2.83687 R2 2.52853 -0.00373 0.00904 -0.00024 0.01056 2.53909 R3 2.05946 -0.00053 0.00090 -0.00113 -0.00023 2.05923 R4 2.90011 0.00081 0.00059 0.00146 0.00151 2.90162 R5 2.09356 0.00006 -0.00546 -0.00116 -0.00662 2.08694 R6 2.09999 0.00017 0.00514 0.00115 0.00629 2.10628 R7 2.89563 0.00085 -0.00310 0.00005 -0.00516 2.89047 R8 2.09666 -0.00030 0.00074 -0.00171 -0.00096 2.09569 R9 2.08996 0.00023 0.00017 0.00056 0.00073 2.09068 R10 2.90315 0.00038 0.00213 0.00177 0.00296 2.90611 R11 2.10782 -0.00256 0.00265 -0.00768 -0.00502 2.10280 R12 2.07946 0.00263 -0.00215 0.00690 0.00476 2.08422 R13 2.82977 -0.00004 0.00228 0.00132 0.00457 2.83434 R14 2.09746 0.00106 0.00474 0.00399 0.00874 2.10619 R15 2.10150 -0.00143 -0.00544 -0.00560 -0.01104 2.09046 R16 2.05989 -0.00045 -0.00038 -0.00084 -0.00122 2.05867 A1 2.15646 0.00017 -0.00163 -0.00195 -0.00549 2.15096 A2 2.00213 0.00032 0.00312 0.00310 0.00711 2.00924 A3 2.12304 -0.00046 -0.00210 0.00017 -0.00104 2.12200 A4 1.97333 0.00012 -0.01597 -0.00515 -0.02489 1.94845 A5 1.92695 -0.00050 0.01600 -0.00600 0.01054 1.93749 A6 1.88691 0.00034 -0.00891 0.00820 0.00087 1.88778 A7 1.92525 0.00018 0.01246 0.00196 0.01569 1.94094 A8 1.89882 -0.00011 -0.00384 0.00185 -0.00145 1.89738 A9 1.84764 -0.00003 0.00086 -0.00025 0.00016 1.84780 A10 1.98459 -0.00052 -0.02262 -0.01302 -0.04308 1.94151 A11 1.90391 0.00016 0.00912 0.00492 0.01648 1.92039 A12 1.91122 0.00001 0.00281 -0.00090 0.00380 1.91502 A13 1.88628 0.00050 0.00674 0.01290 0.02290 1.90917 A14 1.92454 -0.00011 0.00524 -0.00505 0.00121 1.92575 A15 1.84805 0.00000 0.00054 0.00256 0.00180 1.84985 A16 2.00804 -0.00099 -0.01891 -0.01483 -0.04185 1.96619 A17 1.88556 0.00082 0.00154 0.01034 0.01341 1.89897 A18 1.90850 0.00001 0.00921 0.00110 0.01346 1.92197 A19 1.88765 0.00042 0.00073 0.00913 0.01221 1.89986 A20 1.91282 0.00017 0.00640 -0.00226 0.00670 1.91951 A21 1.85489 -0.00036 0.00249 -0.00233 -0.00123 1.85365 A22 2.00244 0.00032 -0.01343 -0.00451 -0.02304 1.97940 A23 1.88992 0.00012 -0.00929 0.00123 -0.00736 1.88256 A24 1.92876 -0.00046 0.01331 -0.00092 0.01418 1.94293 A25 1.88987 -0.00041 -0.00579 -0.00040 -0.00454 1.88533 A26 1.90567 0.00025 0.01528 0.00279 0.01909 1.92476 A27 1.83965 0.00017 0.00068 0.00239 0.00256 1.84222 A28 2.16260 0.00060 -0.00343 0.00054 -0.00487 2.15773 A29 2.12267 -0.00064 0.00034 -0.00127 0.00005 2.12272 A30 1.99769 0.00004 0.00297 0.00097 0.00490 2.00259 D1 -0.25638 -0.00030 0.01577 -0.02062 -0.00462 -0.26100 D2 1.90987 -0.00036 0.03276 -0.02645 0.00551 1.91538 D3 -2.35967 -0.00047 0.03743 -0.02533 0.01194 -2.34774 D4 2.82604 0.00018 0.00263 0.00438 0.00752 2.83355 D5 -1.29089 0.00012 0.01962 -0.00145 0.01764 -1.27325 D6 0.72275 0.00001 0.02429 -0.00033 0.02407 0.74682 D7 -0.12671 0.00058 -0.05753 0.03101 -0.02598 -0.15269 D8 3.03894 0.00030 -0.04939 0.01836 -0.03093 3.00801 D9 3.07802 0.00005 -0.04364 0.00424 -0.03913 3.03889 D10 -0.03951 -0.00023 -0.03550 -0.00841 -0.04408 -0.08358 D11 0.70463 0.00024 0.07501 0.03742 0.11035 0.81498 D12 2.81123 0.00065 0.07527 0.04879 0.12231 2.93354 D13 -1.45685 0.00075 0.08246 0.05410 0.13599 -1.32086 D14 -1.46256 0.00067 0.05609 0.04760 0.10308 -1.35948 D15 0.64404 0.00108 0.05635 0.05897 0.11504 0.75908 D16 2.65915 0.00118 0.06354 0.06427 0.12872 2.78787 D17 2.80112 0.00067 0.05035 0.04575 0.09492 2.89604 D18 -1.37546 0.00108 0.05061 0.05712 0.10688 -1.26858 D19 0.63964 0.00118 0.05779 0.06242 0.12056 0.76020 D20 -0.80251 -0.00016 -0.12850 -0.06366 -0.19147 -0.99398 D21 1.30800 0.00032 -0.13907 -0.05405 -0.19363 1.11437 D22 -2.96350 0.00034 -0.13054 -0.05063 -0.18033 3.13936 D23 -2.91898 -0.00039 -0.13029 -0.07065 -0.20009 -3.11908 D24 -0.80847 0.00010 -0.14087 -0.06104 -0.20226 -1.01073 D25 1.20321 0.00011 -0.13233 -0.05761 -0.18895 1.01426 D26 1.35173 -0.00061 -0.13744 -0.07826 -0.21608 1.13565 D27 -2.82095 -0.00013 -0.14801 -0.06865 -0.21824 -3.03919 D28 -0.80926 -0.00011 -0.13948 -0.06522 -0.20494 -1.01420 D29 0.42965 0.00092 0.08767 0.07013 0.15583 0.58548 D30 2.54253 0.00069 0.06383 0.06753 0.13012 2.67266 D31 -1.73389 0.00072 0.06663 0.07058 0.13662 -1.59727 D32 -1.67972 0.00022 0.09785 0.05987 0.15736 -1.52236 D33 0.43317 -0.00002 0.07401 0.05727 0.13166 0.56483 D34 2.43993 0.00001 0.07681 0.06032 0.13815 2.57808 D35 2.58835 0.00033 0.09112 0.05882 0.14834 2.73669 D36 -1.58195 0.00010 0.06728 0.05621 0.12264 -1.45931 D37 0.42482 0.00012 0.07009 0.05927 0.12913 0.55395 D38 0.03735 -0.00098 0.00287 -0.05580 -0.05303 -0.01568 D39 -3.12675 -0.00073 -0.00476 -0.04399 -0.04844 3.10799 D40 -2.07556 -0.00104 0.02856 -0.05409 -0.02572 -2.10128 D41 1.04352 -0.00079 0.02093 -0.04229 -0.02113 1.02239 D42 2.21310 -0.00116 0.02287 -0.05814 -0.03630 2.17680 D43 -0.95101 -0.00090 0.01524 -0.04633 -0.03171 -0.98271 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.355861 0.001800 NO RMS Displacement 0.084058 0.001200 NO Predicted change in Energy=-8.331966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925921 0.880677 -0.031625 2 6 0 0.562870 0.792633 0.139772 3 6 0 1.255878 2.107583 -0.245341 4 6 0 0.545072 3.311160 0.375741 5 6 0 -0.940452 3.387982 -0.014494 6 6 0 -1.582237 2.043078 -0.184630 7 1 0 -1.444600 -0.076891 -0.070007 8 1 0 0.825728 0.488886 1.168485 9 1 0 2.313216 2.091746 0.088798 10 1 0 0.622696 3.241131 1.483571 11 1 0 -1.479962 3.927176 0.798167 12 1 0 -2.643468 2.071968 -0.429065 13 1 0 -1.086207 4.000238 -0.924234 14 1 0 1.058643 4.244312 0.089549 15 1 0 1.285852 2.205112 -1.346968 16 1 0 0.941596 -0.018851 -0.523838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501208 0.000000 3 C 2.512214 1.535469 0.000000 4 C 2.870021 2.529620 1.529571 0.000000 5 C 2.507406 3.003266 2.552759 1.537845 0.000000 6 C 1.343628 2.504063 2.839497 2.539192 1.499867 7 H 1.089696 2.197729 3.477822 3.954286 3.501798 8 H 2.159175 1.104359 2.191829 2.944901 3.594939 9 H 3.460231 2.180368 1.108992 2.166943 3.503891 10 H 3.204025 2.793656 2.162172 1.112752 2.170068 11 H 3.205724 3.798947 3.447411 2.158397 1.114548 12 H 2.127698 3.498696 3.903834 3.514271 2.191809 13 H 3.248708 3.760357 3.086810 2.196778 1.106223 14 H 3.907328 3.487463 2.171788 1.102920 2.177270 15 H 2.894166 2.174441 1.106341 2.177114 2.851508 16 H 2.130503 1.114593 2.167500 3.472096 3.925308 6 7 8 9 10 6 C 0.000000 7 H 2.127522 0.000000 8 H 3.169342 2.647329 0.000000 9 H 3.905341 4.341588 2.438751 0.000000 10 H 3.013297 4.206731 2.777652 2.474739 0.000000 11 H 2.127481 4.097258 4.156341 4.273196 2.315514 12 H 1.089401 2.486725 4.134445 4.983703 3.961433 13 H 2.150241 4.181044 4.512711 4.027983 3.048626 14 H 3.448892 4.996446 3.914278 2.491484 1.771925 15 H 3.098907 3.780679 3.079716 1.769111 3.086269 16 H 3.276636 2.429663 1.770644 2.590615 3.841728 11 12 13 14 15 11 H 0.000000 12 H 2.510307 0.000000 13 H 1.768346 2.527544 0.000000 14 H 2.654661 4.323617 2.384892 0.000000 15 H 3.900875 4.037305 3.004637 2.504703 0.000000 16 H 4.814848 4.151287 4.519444 4.308654 2.396261 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 0.683150 1.297912 -0.065600 2 6 0 1.491854 0.036179 -0.153096 3 6 0 0.696173 -1.181551 0.338521 4 6 0 -0.710630 -1.203291 -0.261496 5 6 0 -1.504661 0.077832 0.043798 6 6 0 -0.649274 1.308234 0.107246 7 1 0 1.260471 2.221199 -0.106571 8 1 0 1.870197 -0.121307 -1.178602 9 1 0 1.226705 -2.116787 0.066983 10 1 0 -0.628139 -1.320869 -1.364939 11 1 0 -2.252063 0.219109 -0.770849 12 1 0 -1.194432 2.233586 0.289784 13 1 0 -2.095291 -0.026897 0.973270 14 1 0 -1.264342 -2.085365 0.101523 15 1 0 0.642774 -1.171320 1.443526 16 1 0 2.394447 0.156763 0.489636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7222008 4.5041175 2.5360271 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 146.2971594865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000424 0.004106 0.001098 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.444758126852E-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 -0.003961019 0.006629627 -0.003101083 2 6 -0.001363033 -0.002273101 -0.005368207 3 6 0.003976202 -0.000371404 0.001437600 4 6 -0.001040222 0.000880205 0.002744839 5 6 -0.000902748 -0.000356033 0.002873658 6 6 0.004054109 -0.007097809 0.002459909 7 1 0.000522866 0.000977373 -0.000742067 8 1 -0.001014141 0.001159092 0.001424403 9 1 -0.000963238 -0.000625823 -0.000788176 10 1 -0.000014431 0.000414242 -0.001884463 11 1 -0.000680030 0.000434756 -0.001812454 12 1 0.000191148 -0.000321678 0.002124033 13 1 0.001506579 -0.001167917 -0.001138552 14 1 0.000333481 0.000966180 -0.000331486 15 1 -0.001041173 0.000392668 -0.000082908 16 1 0.000395650 0.000359624 0.002184955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007097809 RMS 0.002270250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008662534 RMS 0.001164041 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 9 10 DE= -9.66D-04 DEPred=-8.33D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-01 DXNew= 2.9705D+00 2.4704D+00 Trust test= 1.16D+00 RLast= 8.23D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.01423 0.01487 0.01777 0.01920 Eigenvalues --- 0.03220 0.03909 0.04990 0.05445 0.05736 Eigenvalues --- 0.06108 0.06509 0.06948 0.08077 0.08951 Eigenvalues --- 0.09041 0.09850 0.10019 0.10121 0.12127 Eigenvalues --- 0.12540 0.15879 0.15994 0.19109 0.19785 Eigenvalues --- 0.21980 0.32217 0.33691 0.33732 0.34954 Eigenvalues --- 0.37136 0.37229 0.37230 0.37231 0.37254 Eigenvalues --- 0.37368 0.37901 0.43595 0.43893 0.45610 Eigenvalues --- 0.51604 0.82786 RFO step: Lambda=-9.31166708D-04 EMin= 2.18343736D-03 Quartic linear search produced a step of -0.00260. Iteration 1 RMS(Cart)= 0.01872754 RMS(Int)= 0.00027072 Iteration 2 RMS(Cart)= 0.00032814 RMS(Int)= 0.00008441 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83687 -0.00057 -0.00002 0.00064 0.00064 2.83751 R2 2.53909 -0.00866 -0.00003 -0.00352 -0.00362 2.53547 R3 2.05923 -0.00108 0.00000 -0.00145 -0.00145 2.05777 R4 2.90162 0.00053 0.00000 0.00227 0.00237 2.90399 R5 2.08694 0.00077 0.00002 0.00196 0.00198 2.08891 R6 2.10628 -0.00143 -0.00002 -0.00161 -0.00162 2.10465 R7 2.89047 0.00147 0.00001 0.00377 0.00384 2.89431 R8 2.09569 -0.00115 0.00000 -0.00244 -0.00243 2.09326 R9 2.09068 0.00009 0.00000 0.00106 0.00106 2.09174 R10 2.90611 -0.00034 -0.00001 0.00167 0.00165 2.90775 R11 2.10280 -0.00190 0.00001 -0.00791 -0.00790 2.09490 R12 2.08422 0.00106 -0.00001 0.00681 0.00680 2.09101 R13 2.83434 0.00001 -0.00001 0.00126 0.00114 2.83548 R14 2.10619 -0.00078 -0.00002 0.00132 0.00129 2.10749 R15 2.09046 0.00009 0.00003 -0.00224 -0.00221 2.08825 R16 2.05867 -0.00067 0.00000 -0.00075 -0.00075 2.05792 A1 2.15096 0.00069 0.00001 -0.00006 -0.00045 2.15052 A2 2.00924 -0.00024 -0.00002 0.00135 0.00130 2.01054 A3 2.12200 -0.00045 0.00000 0.00005 0.00003 2.12203 A4 1.94845 0.00013 0.00006 0.00201 0.00195 1.95040 A5 1.93749 -0.00066 -0.00003 -0.01393 -0.01395 1.92354 A6 1.88778 0.00051 0.00000 0.01253 0.01251 1.90029 A7 1.94094 -0.00021 -0.00004 -0.00358 -0.00364 1.93730 A8 1.89738 0.00022 0.00000 0.00439 0.00434 1.90172 A9 1.84780 0.00004 0.00000 -0.00060 -0.00055 1.84725 A10 1.94151 -0.00049 0.00011 -0.00094 -0.00086 1.94065 A11 1.92039 0.00058 -0.00004 0.00169 0.00162 1.92201 A12 1.91502 -0.00053 -0.00001 -0.00441 -0.00447 1.91055 A13 1.90917 0.00039 -0.00006 0.01098 0.01092 1.92010 A14 1.92575 0.00000 0.00000 -0.00848 -0.00850 1.91725 A15 1.84985 0.00010 0.00000 0.00133 0.00135 1.85120 A16 1.96619 -0.00146 0.00011 -0.00568 -0.00567 1.96051 A17 1.89897 0.00089 -0.00003 0.00979 0.00975 1.90873 A18 1.92197 0.00015 -0.00004 -0.00163 -0.00165 1.92032 A19 1.89986 -0.00017 -0.00003 0.00589 0.00589 1.90575 A20 1.91951 0.00095 -0.00002 -0.00388 -0.00389 1.91562 A21 1.85365 -0.00029 0.00000 -0.00412 -0.00412 1.84954 A22 1.97940 0.00031 0.00006 0.00069 0.00039 1.97979 A23 1.88256 0.00048 0.00002 0.00621 0.00629 1.88884 A24 1.94293 -0.00051 -0.00004 -0.00761 -0.00753 1.93540 A25 1.88533 -0.00017 0.00001 0.00376 0.00388 1.88921 A26 1.92476 -0.00024 -0.00005 -0.00429 -0.00429 1.92047 A27 1.84222 0.00015 -0.00001 0.00204 0.00202 1.84423 A28 2.15773 0.00132 0.00001 0.00294 0.00256 2.16028 A29 2.12272 -0.00094 0.00000 -0.00198 -0.00183 2.12089 A30 2.00259 -0.00038 -0.00001 -0.00074 -0.00059 2.00200 D1 -0.26100 -0.00011 0.00001 -0.02880 -0.02879 -0.28978 D2 1.91538 -0.00078 -0.00001 -0.04242 -0.04240 1.87299 D3 -2.34774 -0.00079 -0.00003 -0.04347 -0.04354 -2.39127 D4 2.83355 0.00011 -0.00002 0.00313 0.00311 2.83667 D5 -1.27325 -0.00055 -0.00005 -0.01048 -0.01050 -1.28375 D6 0.74682 -0.00057 -0.00006 -0.01153 -0.01164 0.73518 D7 -0.15269 0.00055 0.00007 0.05923 0.05926 -0.09343 D8 3.00801 0.00034 0.00008 0.04438 0.04442 3.05244 D9 3.03889 0.00030 0.00010 0.02525 0.02535 3.06424 D10 -0.08358 0.00009 0.00011 0.01041 0.01051 -0.07307 D11 0.81498 -0.00054 -0.00029 0.00327 0.00298 0.81796 D12 2.93354 0.00001 -0.00032 0.01765 0.01733 2.95087 D13 -1.32086 0.00016 -0.00035 0.01766 0.01730 -1.30356 D14 -1.35948 0.00038 -0.00027 0.02269 0.02242 -1.33706 D15 0.75908 0.00093 -0.00030 0.03707 0.03677 0.79586 D16 2.78787 0.00107 -0.00034 0.03708 0.03674 2.82461 D17 2.89604 0.00032 -0.00025 0.02282 0.02258 2.91861 D18 -1.26858 0.00087 -0.00028 0.03720 0.03693 -1.23166 D19 0.76020 0.00101 -0.00031 0.03721 0.03690 0.79709 D20 -0.99398 0.00138 0.00050 -0.00396 -0.00343 -0.99741 D21 1.11437 0.00083 0.00050 0.00656 0.00705 1.12142 D22 3.13936 0.00108 0.00047 0.00631 0.00678 -3.13705 D23 -3.11908 0.00072 0.00052 -0.01288 -0.01235 -3.13143 D24 -1.01073 0.00017 0.00053 -0.00236 -0.00187 -1.01260 D25 1.01426 0.00042 0.00049 -0.00261 -0.00214 1.01211 D26 1.13565 0.00038 0.00056 -0.01605 -0.01545 1.12020 D27 -3.03919 -0.00017 0.00057 -0.00554 -0.00497 -3.04416 D28 -1.01420 0.00008 0.00053 -0.00579 -0.00524 -1.01944 D29 0.58548 0.00006 -0.00041 0.02986 0.02939 0.61487 D30 2.67266 0.00037 -0.00034 0.03922 0.03882 2.71147 D31 -1.59727 0.00055 -0.00036 0.04119 0.04080 -1.55647 D32 -1.52236 0.00000 -0.00041 0.01712 0.01669 -1.50567 D33 0.56483 0.00031 -0.00034 0.02648 0.02612 0.59094 D34 2.57808 0.00050 -0.00036 0.02844 0.02810 2.60618 D35 2.73669 -0.00008 -0.00039 0.02086 0.02046 2.75716 D36 -1.45931 0.00023 -0.00032 0.03022 0.02989 -1.42942 D37 0.55395 0.00041 -0.00034 0.03219 0.03187 0.58582 D38 -0.01568 -0.00085 0.00014 -0.05821 -0.05812 -0.07380 D39 3.10799 -0.00067 0.00013 -0.04431 -0.04421 3.06378 D40 -2.10128 -0.00154 0.00007 -0.06898 -0.06893 -2.17020 D41 1.02239 -0.00135 0.00006 -0.05508 -0.05501 0.96738 D42 2.17680 -0.00149 0.00009 -0.07124 -0.07121 2.10560 D43 -0.98271 -0.00130 0.00008 -0.05733 -0.05729 -1.04001 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.098990 0.001800 NO RMS Displacement 0.018725 0.001200 NO Predicted change in Energy=-4.892632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925424 0.877969 -0.049231 2 6 0 0.562903 0.791392 0.129745 3 6 0 1.258889 2.109854 -0.242787 4 6 0 0.545058 3.309840 0.386727 5 6 0 -0.937792 3.385724 -0.017060 6 6 0 -1.585262 2.040360 -0.166050 7 1 0 -1.443424 -0.078831 -0.093650 8 1 0 0.806252 0.494099 1.166237 9 1 0 2.318041 2.086334 0.080715 10 1 0 0.619170 3.243802 1.490846 11 1 0 -1.485753 3.951379 0.772573 12 1 0 -2.653290 2.070045 -0.376682 13 1 0 -1.063863 3.971455 -0.945593 14 1 0 1.058541 4.247943 0.102690 15 1 0 1.277334 2.218874 -1.344152 16 1 0 0.957321 -0.022300 -0.520445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501548 0.000000 3 C 2.515200 1.536724 0.000000 4 C 2.875131 2.531589 1.531604 0.000000 5 C 2.507993 3.000700 2.550335 1.538716 0.000000 6 C 1.341710 2.502405 2.846035 2.540749 1.500473 7 H 1.088927 2.198304 3.480672 3.958272 3.502096 8 H 2.150214 1.105404 2.191094 2.933301 3.578181 9 H 3.463683 2.181694 1.107704 2.175794 3.506911 10 H 3.217883 2.805366 2.168077 1.108572 2.172108 11 H 3.230353 3.820436 3.457633 2.164403 1.115233 12 H 2.124568 3.497902 3.914672 3.514159 2.191637 13 H 3.223707 3.730351 3.058541 2.191218 1.105055 14 H 3.913557 3.492010 2.175067 1.106517 2.177868 15 H 2.885653 2.172668 1.106902 2.173103 2.833637 16 H 2.139452 1.113735 2.171202 3.477942 3.931855 6 7 8 9 10 6 C 0.000000 7 H 2.125166 0.000000 8 H 3.144082 2.641327 0.000000 9 H 3.911365 4.343611 2.449300 0.000000 10 H 3.008836 4.219575 2.775110 2.492862 0.000000 11 H 2.131409 4.122466 4.166658 4.292540 2.333941 12 H 1.089005 2.482247 4.102759 4.992355 3.946436 13 H 2.146782 4.156284 4.477629 4.005529 3.049313 14 H 3.454756 5.001935 3.909747 2.501875 1.768707 15 H 3.100685 3.774351 3.082015 1.769431 3.085591 16 H 3.293158 2.439042 1.770419 2.580560 3.850592 11 12 13 14 15 11 H 0.000000 12 H 2.494664 0.000000 13 H 1.769318 2.542696 0.000000 14 H 2.647664 4.330212 2.383263 0.000000 15 H 3.888026 4.050673 2.951541 2.501669 0.000000 16 H 4.840519 4.175534 4.496223 4.316656 2.409100 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 0.701779 1.290947 -0.052258 2 6 0 1.491701 0.017831 -0.151473 3 6 0 0.681052 -1.194501 0.332901 4 6 0 -0.727824 -1.194238 -0.267829 5 6 0 -1.500842 0.096400 0.055197 6 6 0 -0.631865 1.319081 0.091930 7 1 0 1.290685 2.206082 -0.090728 8 1 0 1.846840 -0.131488 -1.187571 9 1 0 1.205562 -2.133760 0.068910 10 1 0 -0.658305 -1.311718 -1.367964 11 1 0 -2.277725 0.243708 -0.731249 12 1 0 -1.168515 2.254516 0.243252 13 1 0 -2.054330 -0.003402 1.006427 14 1 0 -1.295379 -2.071357 0.096757 15 1 0 0.618488 -1.178753 1.437921 16 1 0 2.408670 0.113056 0.473432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7125585 4.5102271 2.5332014 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 146.2817154836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000431 -0.001408 0.006620 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.520966438708E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-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 -0.002480330 0.005278242 -0.001000542 2 6 -0.000884001 -0.001590164 -0.004556647 3 6 0.001789611 -0.000449931 0.000835302 4 6 -0.000132950 0.001687418 0.000460868 5 6 -0.000771363 -0.000590986 0.004118954 6 6 0.003459239 -0.005035832 0.000910111 7 1 0.000474947 0.000518975 -0.000908616 8 1 -0.000471038 0.000965023 0.001253522 9 1 -0.001104562 -0.000156015 -0.000224302 10 1 -0.000027052 -0.000354863 -0.000467037 11 1 0.000098787 -0.000024276 -0.002076092 12 1 -0.000006326 -0.000144166 0.001569243 13 1 0.000920701 -0.000634955 -0.001652180 14 1 -0.000223834 -0.000428627 0.000018812 15 1 -0.000514369 0.000215531 -0.000110234 16 1 -0.000127459 0.000744626 0.001828838 ------------------------------------------------------------------- Cartesian Forces: Max 0.005278242 RMS 0.001727669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006422667 RMS 0.000864794 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 10 11 DE= -7.62D-04 DEPred=-4.89D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 4.1547D+00 6.6621D-01 Trust test= 1.56D+00 RLast= 2.22D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00726 0.01436 0.01792 0.01944 Eigenvalues --- 0.03056 0.03975 0.04990 0.05406 0.05681 Eigenvalues --- 0.06095 0.06451 0.06882 0.07940 0.08937 Eigenvalues --- 0.09042 0.09856 0.10038 0.10113 0.12111 Eigenvalues --- 0.12528 0.15875 0.15998 0.18950 0.19612 Eigenvalues --- 0.21985 0.32231 0.33715 0.33726 0.35995 Eigenvalues --- 0.37040 0.37168 0.37229 0.37230 0.37238 Eigenvalues --- 0.37255 0.37826 0.43538 0.43844 0.45621 Eigenvalues --- 0.52494 0.75221 RFO step: Lambda=-3.77596126D-04 EMin= 1.94778453D-03 Quartic linear search produced a step of 1.74593. Iteration 1 RMS(Cart)= 0.04486610 RMS(Int)= 0.00148615 Iteration 2 RMS(Cart)= 0.00164489 RMS(Int)= 0.00050928 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00050928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83751 -0.00108 0.00112 -0.00288 -0.00154 2.83597 R2 2.53547 -0.00642 -0.00633 -0.00319 -0.00985 2.52561 R3 2.05777 -0.00064 -0.00254 0.00020 -0.00233 2.05544 R4 2.90399 -0.00048 0.00414 -0.00290 0.00185 2.90584 R5 2.08891 0.00081 0.00345 0.00221 0.00566 2.09457 R6 2.10465 -0.00166 -0.00283 -0.00539 -0.00822 2.09643 R7 2.89431 0.00007 0.00671 -0.00342 0.00352 2.89783 R8 2.09326 -0.00112 -0.00425 -0.00357 -0.00782 2.08544 R9 2.09174 0.00012 0.00185 0.00098 0.00283 2.09457 R10 2.90775 -0.00081 0.00287 -0.00255 0.00013 2.90788 R11 2.09490 -0.00045 -0.01379 0.00418 -0.00961 2.08529 R12 2.09101 -0.00047 0.01187 -0.00728 0.00459 2.09560 R13 2.83548 -0.00042 0.00200 -0.00123 0.00018 2.83566 R14 2.10749 -0.00153 0.00226 -0.00682 -0.00456 2.10292 R15 2.08825 0.00095 -0.00385 0.00535 0.00149 2.08975 R16 2.05792 -0.00030 -0.00131 0.00104 -0.00026 2.05766 A1 2.15052 0.00048 -0.00078 -0.00046 -0.00317 2.14735 A2 2.01054 -0.00030 0.00227 -0.00143 0.00105 2.01159 A3 2.12203 -0.00018 0.00005 0.00168 0.00194 2.12397 A4 1.95040 0.00009 0.00341 -0.00274 -0.00019 1.95021 A5 1.92354 -0.00034 -0.02435 -0.00136 -0.02575 1.89780 A6 1.90029 0.00031 0.02184 0.00387 0.02569 1.92598 A7 1.93730 -0.00034 -0.00636 -0.00582 -0.01238 1.92492 A8 1.90172 0.00018 0.00758 0.00380 0.01115 1.91287 A9 1.84725 0.00011 -0.00097 0.00284 0.00215 1.84940 A10 1.94065 -0.00028 -0.00150 -0.00587 -0.00774 1.93292 A11 1.92201 0.00039 0.00283 0.00041 0.00334 1.92535 A12 1.91055 -0.00029 -0.00780 0.00402 -0.00398 1.90657 A13 1.92010 -0.00004 0.01907 -0.00505 0.01413 1.93422 A14 1.91725 0.00010 -0.01484 0.00382 -0.01107 1.90618 A15 1.85120 0.00013 0.00236 0.00319 0.00562 1.85682 A16 1.96051 -0.00103 -0.00991 -0.00948 -0.02032 1.94019 A17 1.90873 0.00043 0.01703 -0.00522 0.01197 1.92070 A18 1.92032 0.00000 -0.00288 0.00097 -0.00166 1.91866 A19 1.90575 -0.00004 0.01028 0.00222 0.01279 1.91854 A20 1.91562 0.00074 -0.00679 0.00521 -0.00145 1.91417 A21 1.84954 -0.00004 -0.00719 0.00725 -0.00007 1.84947 A22 1.97979 0.00019 0.00067 -0.00290 -0.00472 1.97506 A23 1.88884 0.00035 0.01097 0.00431 0.01569 1.90454 A24 1.93540 -0.00032 -0.01315 -0.00174 -0.01434 1.92107 A25 1.88921 0.00000 0.00677 0.00784 0.01537 1.90459 A26 1.92047 -0.00032 -0.00749 -0.00822 -0.01543 1.90504 A27 1.84423 0.00011 0.00352 0.00160 0.00502 1.84925 A28 2.16028 0.00077 0.00446 -0.00141 0.00070 2.16098 A29 2.12089 -0.00050 -0.00319 0.00118 -0.00101 2.11988 A30 2.00200 -0.00027 -0.00104 0.00022 0.00019 2.00219 D1 -0.28978 -0.00001 -0.05026 -0.00174 -0.05196 -0.34175 D2 1.87299 -0.00063 -0.07402 -0.01219 -0.08599 1.78699 D3 -2.39127 -0.00050 -0.07601 -0.00732 -0.08348 -2.47476 D4 2.83667 -0.00004 0.00543 -0.01731 -0.01194 2.82473 D5 -1.28375 -0.00067 -0.01833 -0.02776 -0.04597 -1.32971 D6 0.73518 -0.00054 -0.02032 -0.02289 -0.04346 0.69172 D7 -0.09343 0.00021 0.10347 0.00559 0.10889 0.01546 D8 3.05244 0.00021 0.07756 0.00889 0.08623 3.13867 D9 3.06424 0.00025 0.04426 0.02216 0.06635 3.13060 D10 -0.07307 0.00024 0.01835 0.02545 0.04369 -0.02938 D11 0.81796 -0.00024 0.00521 0.01317 0.01834 0.83630 D12 2.95087 -0.00021 0.03026 0.00307 0.03331 2.98419 D13 -1.30356 0.00001 0.03021 0.00951 0.03971 -1.26385 D14 -1.33706 0.00038 0.03915 0.02118 0.06029 -1.27677 D15 0.79586 0.00041 0.06420 0.01108 0.07526 0.87112 D16 2.82461 0.00063 0.06415 0.01751 0.08166 2.90627 D17 2.91861 0.00033 0.03942 0.01879 0.05820 2.97682 D18 -1.23166 0.00036 0.06447 0.00869 0.07317 -1.15849 D19 0.79709 0.00058 0.06442 0.01513 0.07957 0.87666 D20 -0.99741 0.00080 -0.00599 -0.02671 -0.03247 -1.02988 D21 1.12142 0.00037 0.01232 -0.03381 -0.02157 1.09985 D22 -3.13705 0.00057 0.01183 -0.02752 -0.01565 3.13049 D23 -3.13143 0.00052 -0.02157 -0.01979 -0.04118 3.11057 D24 -1.01260 0.00008 -0.00326 -0.02689 -0.03029 -1.04289 D25 1.01211 0.00028 -0.00374 -0.02060 -0.02437 0.98775 D26 1.12020 0.00032 -0.02698 -0.02295 -0.04969 1.07051 D27 -3.04416 -0.00011 -0.00867 -0.03005 -0.03879 -3.08294 D28 -1.01944 0.00009 -0.00915 -0.02376 -0.03287 -1.05231 D29 0.61487 -0.00002 0.05131 0.02880 0.07967 0.69454 D30 2.71147 0.00034 0.06777 0.03983 0.10716 2.81863 D31 -1.55647 0.00050 0.07123 0.04329 0.11430 -1.44217 D32 -1.50567 0.00014 0.02914 0.04013 0.06922 -1.43644 D33 0.59094 0.00051 0.04560 0.05116 0.09671 0.68765 D34 2.60618 0.00067 0.04906 0.05462 0.10385 2.71003 D35 2.75716 -0.00020 0.03573 0.02725 0.06282 2.81998 D36 -1.42942 0.00017 0.05218 0.03828 0.09031 -1.33912 D37 0.58582 0.00033 0.05565 0.04174 0.09745 0.68327 D38 -0.07380 -0.00044 -0.10148 -0.01986 -0.12158 -0.19538 D39 3.06378 -0.00044 -0.07719 -0.02295 -0.10030 2.96348 D40 -2.17020 -0.00100 -0.12034 -0.02888 -0.14924 -2.31944 D41 0.96738 -0.00100 -0.09605 -0.03197 -0.12797 0.83941 D42 2.10560 -0.00097 -0.12432 -0.03076 -0.15537 1.95023 D43 -1.04001 -0.00096 -0.10003 -0.03384 -0.13409 -1.17410 Item Value Threshold Converged? Maximum Force 0.006423 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.210691 0.001800 NO RMS Displacement 0.044970 0.001200 NO Predicted change in Energy=-7.085390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.923386 0.877272 -0.074693 2 6 0 0.563443 0.793663 0.111172 3 6 0 1.257560 2.118200 -0.247063 4 6 0 0.543312 3.302383 0.415567 5 6 0 -0.928781 3.380804 -0.025620 6 6 0 -1.587108 2.036148 -0.126668 7 1 0 -1.437232 -0.079064 -0.141473 8 1 0 0.775811 0.520995 1.164309 9 1 0 2.320362 2.085927 0.048353 10 1 0 0.602489 3.213365 1.513863 11 1 0 -1.493323 4.009649 0.698405 12 1 0 -2.666685 2.067019 -0.265189 13 1 0 -1.005714 3.896591 -1.000781 14 1 0 1.061208 4.248493 0.157856 15 1 0 1.242708 2.252439 -1.347204 16 1 0 0.984037 -0.025945 -0.506951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500732 0.000000 3 C 2.515181 1.537703 0.000000 4 C 2.876234 2.527200 1.533466 0.000000 5 C 2.504019 2.989773 2.534421 1.538783 0.000000 6 C 1.336496 2.495036 2.848396 2.536939 1.500568 7 H 1.087693 2.197312 3.478652 3.958160 3.498947 8 H 2.132917 1.108398 2.185204 2.889774 3.535545 9 H 3.463797 2.181893 1.103567 2.184609 3.498444 10 H 3.210785 2.797146 2.174710 1.103486 2.177805 11 H 3.276323 3.862342 3.469703 2.174420 1.112818 12 H 2.119169 3.492393 3.924620 3.506227 2.191742 13 H 3.159225 3.650596 2.975428 2.181422 1.105845 14 H 3.918905 3.490816 2.177305 1.108943 2.178671 15 H 2.863971 2.171702 1.108401 2.167695 2.781215 16 H 2.154277 1.109384 2.177089 3.481816 3.936558 6 7 8 9 10 6 C 0.000000 7 H 2.120567 0.000000 8 H 3.089611 2.638692 0.000000 9 H 3.911704 4.340821 2.465767 0.000000 10 H 2.978510 4.211970 2.720494 2.523870 0.000000 11 H 2.141085 4.174460 4.187689 4.320586 2.385680 12 H 1.088865 2.476395 4.035398 4.996929 3.894436 13 H 2.136198 4.090287 4.388177 3.929626 3.062115 14 H 3.462514 5.005951 3.871517 2.504825 1.766541 15 H 3.089393 3.751236 3.086032 1.771057 3.085282 16 H 3.317774 2.449272 1.770766 2.560104 3.836978 11 12 13 14 15 11 H 0.000000 12 H 2.465583 0.000000 13 H 1.771377 2.578227 0.000000 14 H 2.621997 4.339928 2.395504 0.000000 15 H 3.841636 4.060602 2.806892 2.506468 0.000000 16 H 4.886328 4.215058 4.425976 4.326516 2.442124 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 0.741106 1.270189 -0.031822 2 6 0 1.487824 -0.026452 -0.147275 3 6 0 0.639559 -1.216674 0.330583 4 6 0 -0.762206 -1.168352 -0.289284 5 6 0 -1.488758 0.136576 0.081037 6 6 0 -0.590390 1.338348 0.061417 7 1 0 1.359026 2.165061 -0.053154 8 1 0 1.790784 -0.169973 -1.203762 9 1 0 1.143261 -2.168101 0.087828 10 1 0 -0.694016 -1.262406 -1.386638 11 1 0 -2.330587 0.299057 -0.628391 12 1 0 -1.105928 2.293620 0.146869 13 1 0 -1.948719 0.043789 1.082396 14 1 0 -1.357968 -2.038009 0.054985 15 1 0 0.551467 -1.182352 1.434945 16 1 0 2.429866 0.017504 0.436982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7118478 4.5384656 2.5443444 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 146.4297333879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.000965 -0.002303 0.015133 Ang= -1.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598601826667E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 0.000368623 -0.000255709 0.001064810 2 6 0.000381221 -0.000173852 -0.001751961 3 6 -0.000749895 -0.000765006 -0.000708096 4 6 0.000790588 0.002481182 -0.002291402 5 6 -0.000548508 0.000099792 0.004194666 6 6 -0.000418236 0.000317219 -0.000866494 7 1 0.000113435 -0.000295799 -0.000505836 8 1 0.000454987 0.000123035 0.000675938 9 1 -0.000011995 0.000263604 0.000554769 10 1 -0.000290240 -0.000851672 0.001197435 11 1 0.000723407 -0.000369565 -0.001412733 12 1 -0.000159874 0.000128868 0.000344506 13 1 0.000078078 0.000242995 -0.001622802 14 1 -0.000662120 -0.001219052 0.000481253 15 1 0.000506649 -0.000218967 0.000158006 16 1 -0.000576119 0.000492928 0.000487939 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194666 RMS 0.001017177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538931 RMS 0.000389497 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -7.76D-04 DEPred=-7.09D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-01 DXNew= 4.1547D+00 1.5821D+00 Trust test= 1.10D+00 RLast= 5.27D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00635 0.01442 0.01806 0.01985 Eigenvalues --- 0.03077 0.03994 0.05017 0.05433 0.05679 Eigenvalues --- 0.06116 0.06496 0.06928 0.07779 0.08770 Eigenvalues --- 0.08966 0.09841 0.10017 0.10044 0.12049 Eigenvalues --- 0.12464 0.15857 0.15998 0.18640 0.19193 Eigenvalues --- 0.21983 0.32231 0.33717 0.33725 0.36057 Eigenvalues --- 0.36445 0.37204 0.37230 0.37232 0.37236 Eigenvalues --- 0.37278 0.37905 0.43444 0.43996 0.45627 Eigenvalues --- 0.52628 0.76746 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-3.11639508D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11090 -0.11090 Iteration 1 RMS(Cart)= 0.00857976 RMS(Int)= 0.00007706 Iteration 2 RMS(Cart)= 0.00006749 RMS(Int)= 0.00004498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83597 -0.00008 -0.00017 -0.00001 -0.00016 2.83581 R2 2.52561 0.00076 -0.00109 0.00056 -0.00056 2.52505 R3 2.05544 0.00024 -0.00026 0.00063 0.00037 2.05581 R4 2.90584 -0.00059 0.00021 -0.00069 -0.00043 2.90541 R5 2.09457 0.00070 0.00063 0.00221 0.00284 2.09740 R6 2.09643 -0.00085 -0.00091 -0.00242 -0.00333 2.09310 R7 2.89783 0.00022 0.00039 0.00132 0.00173 2.89956 R8 2.08544 0.00013 -0.00087 0.00061 -0.00025 2.08518 R9 2.09457 -0.00019 0.00031 -0.00055 -0.00023 2.09434 R10 2.90788 -0.00034 0.00001 -0.00117 -0.00117 2.90671 R11 2.08529 0.00124 -0.00107 0.00352 0.00246 2.08774 R12 2.09560 -0.00146 0.00051 -0.00388 -0.00337 2.09223 R13 2.83566 0.00023 0.00002 0.00035 0.00032 2.83598 R14 2.10292 -0.00149 -0.00051 -0.00427 -0.00477 2.09815 R15 2.08975 0.00154 0.00017 0.00456 0.00472 2.09447 R16 2.05766 0.00012 -0.00003 0.00022 0.00019 2.05784 A1 2.14735 -0.00006 -0.00035 0.00055 0.00005 2.14740 A2 2.01159 -0.00016 0.00012 -0.00136 -0.00121 2.01038 A3 2.12397 0.00022 0.00022 0.00101 0.00126 2.12522 A4 1.95021 0.00020 -0.00002 0.00269 0.00258 1.95279 A5 1.89780 0.00001 -0.00286 -0.00082 -0.00369 1.89411 A6 1.92598 -0.00006 0.00285 0.00005 0.00288 1.92886 A7 1.92492 -0.00032 -0.00137 -0.00462 -0.00601 1.91890 A8 1.91287 0.00009 0.00124 0.00228 0.00349 1.91636 A9 1.84940 0.00007 0.00024 0.00022 0.00049 1.84989 A10 1.93292 0.00001 -0.00086 0.00065 -0.00024 1.93267 A11 1.92535 0.00003 0.00037 -0.00177 -0.00139 1.92396 A12 1.90657 0.00005 -0.00044 0.00237 0.00191 1.90849 A13 1.93422 -0.00025 0.00157 -0.00469 -0.00311 1.93111 A14 1.90618 0.00017 -0.00123 0.00362 0.00239 1.90856 A15 1.85682 0.00000 0.00062 -0.00004 0.00059 1.85741 A16 1.94019 0.00021 -0.00225 0.00238 0.00004 1.94023 A17 1.92070 -0.00018 0.00133 -0.00452 -0.00318 1.91752 A18 1.91866 -0.00007 -0.00018 0.00141 0.00125 1.91991 A19 1.91854 -0.00028 0.00142 -0.00466 -0.00322 1.91532 A20 1.91417 0.00010 -0.00016 0.00245 0.00230 1.91647 A21 1.84947 0.00022 -0.00001 0.00295 0.00294 1.85241 A22 1.97506 0.00005 -0.00052 0.00106 0.00029 1.97535 A23 1.90454 0.00014 0.00174 0.00327 0.00503 1.90956 A24 1.92107 -0.00013 -0.00159 -0.00335 -0.00492 1.91615 A25 1.90459 0.00016 0.00170 0.00474 0.00649 1.91108 A26 1.90504 -0.00020 -0.00171 -0.00520 -0.00691 1.89813 A27 1.84925 -0.00002 0.00056 -0.00053 0.00005 1.84930 A28 2.16098 -0.00026 0.00008 -0.00110 -0.00122 2.15976 A29 2.11988 0.00027 -0.00011 0.00132 0.00130 2.12118 A30 2.00219 0.00000 0.00002 -0.00021 -0.00010 2.00209 D1 -0.34175 0.00004 -0.00576 0.00311 -0.00265 -0.34440 D2 1.78699 -0.00022 -0.00954 -0.00152 -0.01104 1.77595 D3 -2.47476 -0.00017 -0.00926 -0.00170 -0.01097 -2.48573 D4 2.82473 -0.00011 -0.00132 -0.00606 -0.00739 2.81734 D5 -1.32971 -0.00038 -0.00510 -0.01069 -0.01578 -1.34549 D6 0.69172 -0.00032 -0.00482 -0.01087 -0.01571 0.67601 D7 0.01546 -0.00019 0.01208 0.00075 0.01281 0.02827 D8 3.13867 0.00000 0.00956 0.00231 0.01186 -3.13266 D9 3.13060 -0.00003 0.00736 0.01047 0.01782 -3.13476 D10 -0.02938 0.00016 0.00485 0.01203 0.01687 -0.01251 D11 0.83630 -0.00009 0.00203 -0.00715 -0.00512 0.83118 D12 2.98419 -0.00038 0.00369 -0.01390 -0.01021 2.97398 D13 -1.26385 -0.00033 0.00440 -0.01357 -0.00916 -1.27301 D14 -1.27677 -0.00002 0.00669 -0.00473 0.00195 -1.27482 D15 0.87112 -0.00030 0.00835 -0.01148 -0.00313 0.86798 D16 2.90627 -0.00026 0.00906 -0.01115 -0.00209 2.90417 D17 2.97682 0.00003 0.00645 -0.00366 0.00279 2.97961 D18 -1.15849 -0.00026 0.00811 -0.01041 -0.00229 -1.16078 D19 0.87666 -0.00022 0.00882 -0.01008 -0.00125 0.87542 D20 -1.02988 0.00008 -0.00360 0.00645 0.00287 -1.02701 D21 1.09985 -0.00025 -0.00239 -0.00095 -0.00334 1.09651 D22 3.13049 -0.00014 -0.00174 0.00082 -0.00091 3.12957 D23 3.11057 0.00020 -0.00457 0.01152 0.00697 3.11754 D24 -1.04289 -0.00013 -0.00336 0.00412 0.00075 -1.04213 D25 0.98775 -0.00001 -0.00270 0.00589 0.00319 0.99093 D26 1.07051 0.00025 -0.00551 0.01212 0.00663 1.07714 D27 -3.08294 -0.00008 -0.00430 0.00472 0.00042 -3.08253 D28 -1.05231 0.00004 -0.00365 0.00649 0.00285 -1.04946 D29 0.69454 -0.00018 0.00884 -0.00133 0.00747 0.70200 D30 2.81863 0.00016 0.01188 0.00777 0.01963 2.83826 D31 -1.44217 0.00013 0.01268 0.00713 0.01979 -1.42238 D32 -1.43644 0.00009 0.00768 0.00598 0.01365 -1.42280 D33 0.68765 0.00043 0.01072 0.01509 0.02581 0.71346 D34 2.71003 0.00041 0.01152 0.01445 0.02597 2.73600 D35 2.81998 -0.00007 0.00697 0.00367 0.01063 2.83060 D36 -1.33912 0.00027 0.01001 0.01278 0.02279 -1.31633 D37 0.68327 0.00025 0.01081 0.01214 0.02295 0.70622 D38 -0.19538 0.00021 -0.01348 -0.00170 -0.01520 -0.21058 D39 2.96348 0.00003 -0.01112 -0.00318 -0.01432 2.94916 D40 -2.31944 -0.00011 -0.01655 -0.00998 -0.02655 -2.34599 D41 0.83941 -0.00029 -0.01419 -0.01147 -0.02567 0.81375 D42 1.95023 -0.00007 -0.01723 -0.00910 -0.02634 1.92389 D43 -1.17410 -0.00025 -0.01487 -0.01059 -0.02546 -1.19956 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.045141 0.001800 NO RMS Displacement 0.008581 0.001200 NO Predicted change in Energy=-6.086072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924359 0.877678 -0.075495 2 6 0 0.563038 0.794481 0.105261 3 6 0 1.258351 2.119378 -0.248320 4 6 0 0.542599 3.302746 0.416263 5 6 0 -0.929059 3.380251 -0.024376 6 6 0 -1.589459 2.035832 -0.117234 7 1 0 -1.435691 -0.079496 -0.152015 8 1 0 0.775467 0.525359 1.160875 9 1 0 2.318938 2.086432 0.054390 10 1 0 0.598408 3.206011 1.515389 11 1 0 -1.493185 4.022037 0.684581 12 1 0 -2.670870 2.067437 -0.241301 13 1 0 -0.999526 3.880783 -1.010749 14 1 0 1.060045 4.248469 0.163958 15 1 0 1.250516 2.256084 -1.348106 16 1 0 0.983487 -0.025543 -0.509238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500648 0.000000 3 C 2.517123 1.537476 0.000000 4 C 2.876586 2.527554 1.534383 0.000000 5 C 2.503099 2.988204 2.534702 1.538164 0.000000 6 C 1.336197 2.494734 2.852049 2.536801 1.500737 7 H 1.087887 2.196576 3.478820 3.959310 3.498974 8 H 2.131232 1.109899 2.181720 2.884883 3.529963 9 H 3.463658 2.180576 1.103432 2.183059 3.497092 10 H 3.204819 2.793777 2.174159 1.104785 2.175866 11 H 3.284551 3.870501 3.472948 2.175728 1.110291 12 H 2.119745 3.492661 3.929570 3.504963 2.191904 13 H 3.146266 3.634878 2.963419 2.179137 1.108345 14 H 3.918855 3.490056 2.177688 1.107159 2.178488 15 H 2.872215 2.172828 1.108278 2.170172 2.786856 16 H 2.154952 1.107622 2.178144 3.482591 3.936033 6 7 8 9 10 6 C 0.000000 7 H 2.121196 0.000000 8 H 3.083499 2.641733 0.000000 9 H 3.912490 4.339480 2.458365 0.000000 10 H 2.970107 4.208604 2.709783 2.519563 0.000000 11 H 2.144105 4.186380 4.195282 4.321572 2.393930 12 H 1.088963 2.478500 4.027573 4.998597 3.882072 13 H 2.133127 4.075718 4.373262 3.920002 3.064324 14 H 3.463337 5.005979 3.864760 2.504240 1.768105 15 H 3.103065 3.755167 3.084812 1.771242 3.086618 16 H 3.320088 2.446006 1.770888 2.561551 3.832798 11 12 13 14 15 11 H 0.000000 12 H 2.462654 0.000000 13 H 1.771382 2.583344 0.000000 14 H 2.615588 4.340606 2.399367 0.000000 15 H 3.844256 4.078955 2.795737 2.508429 0.000000 16 H 4.893058 4.219796 4.409448 4.327381 2.445572 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 0.730715 1.276463 -0.030159 2 6 0 1.487302 -0.014419 -0.144795 3 6 0 0.649626 -1.213669 0.328418 4 6 0 -0.754097 -1.173563 -0.289874 5 6 0 -1.488856 0.124967 0.084154 6 6 0 -0.601404 1.334868 0.056269 7 1 0 1.343849 2.175036 -0.041604 8 1 0 1.785474 -0.155475 -1.204546 9 1 0 1.159408 -2.158949 0.075178 10 1 0 -0.682735 -1.258568 -1.389070 11 1 0 -2.344447 0.276971 -0.606936 12 1 0 -1.126178 2.286163 0.130379 13 1 0 -1.928613 0.028852 1.096975 14 1 0 -1.342247 -2.048295 0.048834 15 1 0 0.565142 -1.189460 1.433205 16 1 0 2.430630 0.035849 0.433506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7087144 4.5421340 2.5439001 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 146.4350662501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000479 -0.000633 -0.003887 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.607242804102E-02 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000576814 -0.000671565 0.000432537 2 6 0.000279793 0.000309302 -0.000324395 3 6 -0.000857702 -0.000334906 -0.000761874 4 6 0.000459721 0.001097136 -0.001226566 5 6 -0.000177482 0.000102009 0.001734067 6 6 -0.000652497 0.000709950 -0.000397197 7 1 -0.000000746 -0.000163139 -0.000084843 8 1 0.000346453 -0.000129739 0.000237407 9 1 0.000213740 0.000220351 0.000393760 10 1 -0.000114383 -0.000540841 0.000756471 11 1 0.000392579 -0.000140495 -0.000643394 12 1 -0.000039489 0.000062487 0.000104824 13 1 -0.000062687 0.000143687 -0.000823232 14 1 -0.000379616 -0.000649811 0.000334157 15 1 0.000356775 -0.000171480 0.000288290 16 1 -0.000341273 0.000157054 -0.000020014 ------------------------------------------------------------------- Cartesian Forces: Max 0.001734067 RMS 0.000529431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001107 RMS 0.000233556 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -8.64D-05 DEPred=-6.09D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 4.1547D+00 2.8638D-01 Trust test= 1.42D+00 RLast= 9.55D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00657 0.01327 0.01678 0.01833 Eigenvalues --- 0.03101 0.03625 0.05018 0.05463 0.05655 Eigenvalues --- 0.06129 0.06508 0.06963 0.07689 0.08768 Eigenvalues --- 0.08960 0.09751 0.10045 0.10061 0.12055 Eigenvalues --- 0.12462 0.15865 0.15998 0.18621 0.19157 Eigenvalues --- 0.21978 0.32172 0.32306 0.33723 0.33740 Eigenvalues --- 0.36443 0.37220 0.37229 0.37231 0.37252 Eigenvalues --- 0.37386 0.37614 0.43402 0.43993 0.45606 Eigenvalues --- 0.52455 0.75874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.31784735D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86266 -0.93578 0.07312 Iteration 1 RMS(Cart)= 0.01193205 RMS(Int)= 0.00010352 Iteration 2 RMS(Cart)= 0.00010652 RMS(Int)= 0.00002393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83581 -0.00002 -0.00002 0.00058 0.00055 2.83636 R2 2.52505 0.00100 0.00023 0.00156 0.00182 2.52686 R3 2.05581 0.00015 0.00049 -0.00005 0.00044 2.05625 R4 2.90541 -0.00039 -0.00051 -0.00042 -0.00096 2.90445 R5 2.09740 0.00032 0.00203 0.00005 0.00208 2.09948 R6 2.09310 -0.00023 -0.00227 0.00018 -0.00209 2.09101 R7 2.89956 -0.00002 0.00124 -0.00076 0.00047 2.90003 R8 2.08518 0.00031 0.00035 0.00076 0.00111 2.08629 R9 2.09434 -0.00031 -0.00041 -0.00119 -0.00160 2.09274 R10 2.90671 -0.00007 -0.00102 -0.00014 -0.00116 2.90555 R11 2.08774 0.00079 0.00282 0.00128 0.00410 2.09184 R12 2.09223 -0.00081 -0.00324 -0.00145 -0.00469 2.08754 R13 2.83598 0.00010 0.00026 0.00025 0.00054 2.83652 R14 2.09815 -0.00069 -0.00378 -0.00076 -0.00454 2.09360 R15 2.09447 0.00080 0.00397 0.00072 0.00469 2.09916 R16 2.05784 0.00003 0.00018 -0.00041 -0.00023 2.05762 A1 2.14740 -0.00005 0.00027 0.00008 0.00042 2.14782 A2 2.01038 -0.00004 -0.00112 0.00025 -0.00090 2.00948 A3 2.12522 0.00010 0.00094 -0.00033 0.00058 2.12581 A4 1.95279 0.00009 0.00224 -0.00148 0.00079 1.95359 A5 1.89411 0.00006 -0.00130 0.00148 0.00019 1.89430 A6 1.92886 -0.00011 0.00061 -0.00127 -0.00067 1.92819 A7 1.91890 -0.00012 -0.00428 0.00061 -0.00366 1.91524 A8 1.91636 0.00006 0.00219 0.00095 0.00315 1.91951 A9 1.84989 0.00001 0.00027 -0.00020 0.00006 1.84996 A10 1.93267 0.00003 0.00036 -0.00515 -0.00481 1.92786 A11 1.92396 -0.00001 -0.00145 0.00167 0.00020 1.92416 A12 1.90849 0.00008 0.00194 0.00170 0.00366 1.91215 A13 1.93111 -0.00017 -0.00372 0.00034 -0.00339 1.92772 A14 1.90856 0.00008 0.00287 0.00159 0.00446 1.91303 A15 1.85741 -0.00001 0.00010 0.00012 0.00022 1.85764 A16 1.94023 0.00020 0.00152 -0.00486 -0.00336 1.93688 A17 1.91752 -0.00016 -0.00362 -0.00121 -0.00485 1.91267 A18 1.91991 -0.00005 0.00120 0.00296 0.00415 1.92406 A19 1.91532 -0.00008 -0.00372 0.00046 -0.00329 1.91203 A20 1.91647 -0.00004 0.00209 0.00184 0.00394 1.92042 A21 1.85241 0.00012 0.00254 0.00110 0.00366 1.85606 A22 1.97535 -0.00004 0.00059 -0.00385 -0.00318 1.97217 A23 1.90956 0.00003 0.00319 -0.00001 0.00316 1.91272 A24 1.91615 0.00002 -0.00319 0.00233 -0.00091 1.91524 A25 1.91108 0.00009 0.00447 0.00159 0.00602 1.91710 A26 1.89813 -0.00007 -0.00483 0.00023 -0.00462 1.89352 A27 1.84930 -0.00004 -0.00033 -0.00003 -0.00034 1.84896 A28 2.15976 -0.00024 -0.00110 -0.00155 -0.00255 2.15721 A29 2.12118 0.00018 0.00120 0.00056 0.00171 2.12289 A30 2.00209 0.00005 -0.00010 0.00095 0.00081 2.00290 D1 -0.34440 0.00003 0.00151 0.00337 0.00488 -0.33952 D2 1.77595 -0.00002 -0.00323 0.00418 0.00093 1.77688 D3 -2.48573 -0.00003 -0.00336 0.00410 0.00075 -2.48499 D4 2.81734 -0.00001 -0.00550 0.00316 -0.00233 2.81501 D5 -1.34549 -0.00006 -0.01025 0.00398 -0.00627 -1.35177 D6 0.67601 -0.00007 -0.01038 0.00390 -0.00646 0.66955 D7 0.02827 -0.00009 0.00309 -0.00105 0.00206 0.03033 D8 -3.13266 0.00000 0.00392 -0.00380 0.00014 -3.13252 D9 -3.13476 -0.00004 0.01052 -0.00082 0.00972 -3.12505 D10 -0.01251 0.00005 0.01136 -0.00357 0.00780 -0.00471 D11 0.83118 -0.00001 -0.00576 0.00615 0.00037 0.83156 D12 2.97398 -0.00020 -0.01124 0.00421 -0.00703 2.96695 D13 -1.27301 -0.00018 -0.01081 0.00633 -0.00449 -1.27750 D14 -1.27482 -0.00006 -0.00273 0.00483 0.00210 -1.27271 D15 0.86798 -0.00026 -0.00821 0.00290 -0.00530 0.86268 D16 2.90417 -0.00023 -0.00778 0.00502 -0.00276 2.90142 D17 2.97961 -0.00005 -0.00185 0.00417 0.00232 2.98194 D18 -1.16078 -0.00024 -0.00732 0.00224 -0.00508 -1.16586 D19 0.87542 -0.00022 -0.00689 0.00435 -0.00254 0.87288 D20 -1.02701 -0.00011 0.00485 -0.01883 -0.01399 -1.04100 D21 1.09651 -0.00018 -0.00131 -0.02229 -0.02357 1.07294 D22 3.12957 -0.00015 0.00036 -0.01993 -0.01956 3.11001 D23 3.11754 0.00000 0.00902 -0.01764 -0.00865 3.10889 D24 -1.04213 -0.00008 0.00286 -0.02110 -0.01823 -1.06036 D25 0.99093 -0.00005 0.00453 -0.01874 -0.01422 0.97672 D26 1.07714 0.00006 0.00935 -0.01894 -0.00961 1.06753 D27 -3.08253 -0.00001 0.00319 -0.02240 -0.01919 -3.10172 D28 -1.04946 0.00002 0.00486 -0.02004 -0.01518 -1.06464 D29 0.70200 0.00000 0.00061 0.02063 0.02127 0.72328 D30 2.83826 0.00011 0.00910 0.02002 0.02915 2.86741 D31 -1.42238 0.00010 0.00871 0.02129 0.03002 -1.39236 D32 -1.42280 0.00012 0.00671 0.02505 0.03176 -1.39104 D33 0.71346 0.00023 0.01519 0.02444 0.03963 0.75309 D34 2.73600 0.00022 0.01481 0.02571 0.04051 2.77651 D35 2.83060 0.00004 0.00457 0.02238 0.02696 2.85757 D36 -1.31633 0.00016 0.01306 0.02177 0.03484 -1.28149 D37 0.70622 0.00014 0.01267 0.02304 0.03571 0.74193 D38 -0.21058 0.00008 -0.00422 -0.01128 -0.01548 -0.22606 D39 2.94916 -0.00001 -0.00502 -0.00870 -0.01369 2.93546 D40 -2.34599 0.00000 -0.01199 -0.00977 -0.02176 -2.36775 D41 0.81375 -0.00009 -0.01278 -0.00719 -0.01998 0.79377 D42 1.92389 0.00004 -0.01136 -0.01072 -0.02206 1.90183 D43 -1.19956 -0.00005 -0.01216 -0.00814 -0.02027 -1.21983 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.047496 0.001800 NO RMS Displacement 0.011944 0.001200 NO Predicted change in Energy=-3.807752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924338 0.879002 -0.069057 2 6 0 0.564589 0.797057 0.101823 3 6 0 1.257060 2.122273 -0.253935 4 6 0 0.540570 3.299857 0.420625 5 6 0 -0.927628 3.381161 -0.028648 6 6 0 -1.591221 2.037263 -0.110190 7 1 0 -1.434168 -0.079213 -0.145861 8 1 0 0.784764 0.530338 1.157616 9 1 0 2.318381 2.092012 0.048622 10 1 0 0.585429 3.180877 1.520251 11 1 0 -1.491829 4.037816 0.662651 12 1 0 -2.673329 2.069359 -0.226772 13 1 0 -0.988245 3.865131 -1.026665 14 1 0 1.060173 4.246773 0.188944 15 1 0 1.248289 2.261904 -1.352494 16 1 0 0.980205 -0.023670 -0.513028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500939 0.000000 3 C 2.517618 1.536970 0.000000 4 C 2.871635 2.523137 1.534631 0.000000 5 C 2.502487 2.986859 2.531485 1.537551 0.000000 6 C 1.337159 2.496112 2.853172 2.533859 1.501021 7 H 1.088118 2.196412 3.478639 3.954568 3.499215 8 H 2.132445 1.110998 2.179403 2.876287 3.530822 9 H 3.464169 2.180717 1.104020 2.181258 3.493487 10 H 3.178667 2.773981 2.172434 1.106954 2.174522 11 H 3.291739 3.878904 3.473589 2.175731 1.107887 12 H 2.121508 3.494401 3.930839 3.501771 2.192612 13 H 3.136569 3.619096 2.945515 2.179784 1.110828 14 H 3.917490 3.486220 2.179084 1.104677 2.178987 15 H 2.877488 2.174456 1.107432 2.173054 2.782071 16 H 2.153883 1.106513 2.179185 3.480060 3.932852 6 7 8 9 10 6 C 0.000000 7 H 2.122595 0.000000 8 H 3.086010 2.644667 0.000000 9 H 3.913209 4.339778 2.453708 0.000000 10 H 2.950253 4.181254 2.682648 2.520802 0.000000 11 H 2.146944 4.196062 4.210732 4.322138 2.405165 12 H 1.088843 2.481618 4.030325 4.999352 3.860966 13 H 2.131808 4.066019 4.362968 3.903071 3.071064 14 H 3.464289 5.004796 3.850463 2.499154 1.770281 15 H 3.107507 3.759304 3.084450 1.771182 3.088132 16 H 3.319933 2.442763 1.770925 2.565595 3.815651 11 12 13 14 15 11 H 0.000000 12 H 2.462080 0.000000 13 H 1.771216 2.589234 0.000000 14 H 2.603992 4.342002 2.412337 0.000000 15 H 3.837046 4.084533 2.771026 2.520144 0.000000 16 H 4.897840 4.220311 4.388780 4.328492 2.449576 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 0.705096 1.289553 -0.032957 2 6 0 1.486594 0.012682 -0.141028 3 6 0 0.670947 -1.201327 0.331387 4 6 0 -0.729093 -1.184258 -0.296857 5 6 0 -1.490219 0.094561 0.089628 6 6 0 -0.628856 1.323297 0.053225 7 1 0 1.302286 2.199105 -0.041973 8 1 0 1.788786 -0.127813 -1.200867 9 1 0 1.196949 -2.137790 0.076006 10 1 0 -0.642172 -1.244904 -1.398725 11 1 0 -2.361224 0.225870 -0.582327 12 1 0 -1.173036 2.263863 0.122394 13 1 0 -1.908100 -0.012533 1.113270 14 1 0 -1.300775 -2.075038 0.019377 15 1 0 0.583243 -1.182222 1.435175 16 1 0 2.427224 0.084413 0.437282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112466 4.5455370 2.5482555 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 146.4693751782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000608 0.000131 -0.009693 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611535505220E-02 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 0.000006466 0.000161398 -0.000138853 2 6 -0.000037708 0.000208566 0.000401122 3 6 -0.000178529 -0.000033799 -0.000154980 4 6 -0.000085961 -0.000027446 -0.000057180 5 6 -0.000016684 0.000062311 -0.000282231 6 6 -0.000026281 -0.000177552 -0.000076529 7 1 -0.000046600 0.000039162 0.000227044 8 1 0.000111349 -0.000261147 -0.000169721 9 1 0.000129916 0.000045511 0.000132181 10 1 0.000022848 0.000033205 0.000014968 11 1 -0.000090027 0.000148762 0.000036379 12 1 0.000057911 -0.000048083 0.000097576 13 1 0.000016718 -0.000063280 0.000102437 14 1 0.000000654 0.000083412 0.000062871 15 1 0.000189766 -0.000093983 0.000141774 16 1 -0.000053838 -0.000077038 -0.000336858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401122 RMS 0.000137245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224099 RMS 0.000075277 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -4.29D-05 DEPred=-3.81D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.1547D+00 3.6821D-01 Trust test= 1.13D+00 RLast= 1.23D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00545 0.01097 0.01592 0.01853 Eigenvalues --- 0.03058 0.04117 0.05027 0.05486 0.05693 Eigenvalues --- 0.06148 0.06518 0.06973 0.07693 0.08736 Eigenvalues --- 0.08925 0.09740 0.10028 0.10074 0.12046 Eigenvalues --- 0.12440 0.15889 0.15998 0.18547 0.19210 Eigenvalues --- 0.21974 0.32222 0.33113 0.33723 0.33783 Eigenvalues --- 0.36555 0.37221 0.37228 0.37232 0.37255 Eigenvalues --- 0.37512 0.37833 0.43338 0.44020 0.45607 Eigenvalues --- 0.52728 0.76035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.23409821D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85763 0.50079 -0.41747 0.05905 Iteration 1 RMS(Cart)= 0.00384912 RMS(Int)= 0.00003093 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00002957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83636 0.00000 -0.00004 -0.00006 -0.00013 2.83624 R2 2.52686 -0.00013 0.00012 -0.00029 -0.00016 2.52670 R3 2.05625 -0.00003 0.00021 -0.00011 0.00009 2.05634 R4 2.90445 0.00003 -0.00013 -0.00006 -0.00022 2.90423 R5 2.09948 -0.00008 0.00039 0.00004 0.00042 2.09991 R6 2.09101 0.00022 -0.00041 0.00039 -0.00002 2.09099 R7 2.90003 0.00015 0.00035 0.00012 0.00046 2.90050 R8 2.08629 0.00016 0.00021 0.00052 0.00073 2.08703 R9 2.09274 -0.00015 -0.00002 -0.00067 -0.00069 2.09205 R10 2.90555 0.00012 -0.00026 0.00010 -0.00015 2.90541 R11 2.09184 0.00001 0.00086 0.00022 0.00108 2.09292 R12 2.08754 0.00006 -0.00081 -0.00011 -0.00092 2.08661 R13 2.83652 0.00009 0.00003 -0.00010 -0.00004 2.83648 R14 2.09360 0.00016 -0.00079 0.00003 -0.00076 2.09284 R15 2.09916 -0.00012 0.00094 0.00008 0.00102 2.10018 R16 2.05762 -0.00007 0.00011 -0.00025 -0.00013 2.05748 A1 2.14782 0.00011 0.00014 0.00073 0.00095 2.14877 A2 2.00948 -0.00001 -0.00037 -0.00016 -0.00056 2.00892 A3 2.12581 -0.00009 0.00025 -0.00059 -0.00037 2.12543 A4 1.95359 -0.00005 0.00082 0.00070 0.00157 1.95516 A5 1.89430 0.00000 0.00017 0.00000 0.00018 1.89448 A6 1.92819 -0.00002 -0.00039 -0.00085 -0.00124 1.92695 A7 1.91524 0.00008 -0.00090 0.00041 -0.00049 1.91475 A8 1.91951 0.00002 0.00014 0.00001 0.00017 1.91967 A9 1.84996 -0.00003 0.00004 -0.00032 -0.00029 1.84967 A10 1.92786 0.00003 0.00105 0.00057 0.00164 1.92950 A11 1.92416 0.00000 -0.00073 -0.00018 -0.00092 1.92323 A12 1.91215 -0.00001 0.00040 0.00025 0.00065 1.91280 A13 1.92772 0.00002 -0.00147 -0.00041 -0.00189 1.92583 A14 1.91303 -0.00002 0.00087 0.00007 0.00095 1.91397 A15 1.85764 -0.00002 -0.00015 -0.00034 -0.00048 1.85715 A16 1.93688 0.00001 0.00169 0.00014 0.00190 1.93878 A17 1.91267 0.00001 -0.00116 -0.00028 -0.00147 1.91120 A18 1.92406 0.00003 -0.00005 0.00033 0.00025 1.92431 A19 1.91203 -0.00001 -0.00144 0.00028 -0.00119 1.91083 A20 1.92042 -0.00001 0.00035 -0.00022 0.00011 1.92052 A21 1.85606 -0.00003 0.00054 -0.00026 0.00030 1.85636 A22 1.97217 -0.00009 0.00084 -0.00089 0.00009 1.97226 A23 1.91272 0.00000 0.00043 -0.00001 0.00038 1.91310 A24 1.91524 0.00006 -0.00079 0.00068 -0.00014 1.91509 A25 1.91710 0.00004 0.00056 0.00058 0.00109 1.91818 A26 1.89352 0.00003 -0.00091 -0.00013 -0.00106 1.89245 A27 1.84896 -0.00003 -0.00023 -0.00017 -0.00039 1.84857 A28 2.15721 0.00004 -0.00011 -0.00021 -0.00020 2.15701 A29 2.12289 -0.00007 0.00028 -0.00015 0.00007 2.12297 A30 2.00290 0.00003 -0.00016 0.00035 0.00013 2.00304 D1 -0.33952 0.00006 0.00142 0.00340 0.00483 -0.33469 D2 1.77688 0.00013 0.00099 0.00435 0.00534 1.78222 D3 -2.48499 0.00009 0.00089 0.00350 0.00440 -2.48058 D4 2.81501 0.00010 -0.00161 0.00543 0.00383 2.81884 D5 -1.35177 0.00017 -0.00205 0.00639 0.00434 -1.34743 D6 0.66955 0.00013 -0.00215 0.00553 0.00340 0.67295 D7 0.03033 0.00003 -0.00213 0.00183 -0.00029 0.03004 D8 -3.13252 0.00003 -0.00086 0.00095 0.00010 -3.13242 D9 -3.12505 -0.00001 0.00109 -0.00033 0.00077 -3.12428 D10 -0.00471 -0.00001 0.00236 -0.00121 0.00116 -0.00355 D11 0.83156 -0.00010 -0.00297 -0.00461 -0.00757 0.82398 D12 2.96695 -0.00006 -0.00462 -0.00486 -0.00948 2.95747 D13 -1.27750 -0.00010 -0.00499 -0.00523 -0.01022 -1.28772 D14 -1.27271 -0.00013 -0.00316 -0.00534 -0.00850 -1.28121 D15 0.86268 -0.00009 -0.00481 -0.00559 -0.01040 0.85227 D16 2.90142 -0.00012 -0.00518 -0.00596 -0.01115 2.89027 D17 2.98194 -0.00015 -0.00277 -0.00520 -0.00795 2.97398 D18 -1.16586 -0.00011 -0.00442 -0.00545 -0.00986 -1.17572 D19 0.87288 -0.00014 -0.00478 -0.00582 -0.01060 0.86228 D20 -1.04100 0.00002 0.00494 0.00066 0.00558 -1.03542 D21 1.07294 0.00003 0.00343 0.00090 0.00434 1.07728 D22 3.11001 0.00001 0.00338 0.00061 0.00398 3.11400 D23 3.10889 -0.00001 0.00616 0.00077 0.00692 3.11580 D24 -1.06036 0.00000 0.00465 0.00102 0.00568 -1.05468 D25 0.97672 -0.00002 0.00460 0.00073 0.00532 0.98204 D26 1.06753 0.00002 0.00668 0.00138 0.00805 1.07558 D27 -3.10172 0.00002 0.00517 0.00163 0.00682 -3.09490 D28 -1.06464 0.00001 0.00512 0.00134 0.00646 -1.05818 D29 0.72328 0.00002 -0.00506 0.00413 -0.00090 0.72237 D30 2.86741 0.00001 -0.00344 0.00425 0.00084 2.86824 D31 -1.39236 0.00000 -0.00393 0.00442 0.00050 -1.39186 D32 -1.39104 0.00000 -0.00372 0.00421 0.00049 -1.39054 D33 0.75309 0.00000 -0.00210 0.00433 0.00223 0.75532 D34 2.77651 -0.00001 -0.00259 0.00451 0.00190 2.77841 D35 2.85757 0.00005 -0.00374 0.00449 0.00077 2.85834 D36 -1.28149 0.00004 -0.00212 0.00461 0.00251 -1.27898 D37 0.74193 0.00004 -0.00261 0.00478 0.00217 0.74410 D38 -0.22606 -0.00007 0.00394 -0.00559 -0.00165 -0.22770 D39 2.93546 -0.00007 0.00274 -0.00476 -0.00201 2.93345 D40 -2.36775 -0.00004 0.00240 -0.00538 -0.00299 -2.37074 D41 0.79377 -0.00004 0.00120 -0.00455 -0.00336 0.79041 D42 1.90183 -0.00004 0.00287 -0.00541 -0.00252 1.89931 D43 -1.21983 -0.00004 0.00168 -0.00459 -0.00289 -1.22272 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.016860 0.001800 NO RMS Displacement 0.003849 0.001200 NO Predicted change in Energy=-8.449935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.924850 0.879410 -0.067678 2 6 0 0.564415 0.796682 0.099242 3 6 0 1.258210 2.122201 -0.252280 4 6 0 0.539965 3.300911 0.418997 5 6 0 -0.928596 3.381368 -0.028978 6 6 0 -1.592182 2.037343 -0.108005 7 1 0 -1.434845 -0.078864 -0.143331 8 1 0 0.787361 0.525098 1.153450 9 1 0 2.317890 2.091664 0.057336 10 1 0 0.584575 3.182961 1.519321 11 1 0 -1.491976 4.040061 0.660401 12 1 0 -2.674545 2.069058 -0.221630 13 1 0 -0.989971 3.862837 -1.028756 14 1 0 1.058885 4.247390 0.186333 15 1 0 1.257211 2.261959 -1.350487 16 1 0 0.977154 -0.022142 -0.520051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500872 0.000000 3 C 2.518800 1.536854 0.000000 4 C 2.871620 2.524679 1.534876 0.000000 5 C 2.502260 2.987663 2.533276 1.537475 0.000000 6 C 1.337074 2.496619 2.855302 2.533849 1.500999 7 H 1.088167 2.196011 3.479813 3.954613 3.498938 8 H 2.132688 1.111223 2.179108 2.881972 3.535664 9 H 3.464181 2.180231 1.104408 2.180388 3.494346 10 H 3.178565 2.776933 2.171996 1.107527 2.174002 11 H 3.292635 3.881128 3.474866 2.175638 1.107482 12 H 2.121413 3.494676 3.933233 3.501562 2.192626 13 H 3.135083 3.617984 2.947380 2.180013 1.111367 14 H 3.917016 3.487043 2.179114 1.104189 2.178631 15 H 2.884169 2.174562 1.107065 2.173692 2.788766 16 H 2.152918 1.106503 2.179197 3.480751 3.931529 6 7 8 9 10 6 C 0.000000 7 H 2.122341 0.000000 8 H 3.088750 2.642841 0.000000 9 H 3.913943 4.339870 2.449104 0.000000 10 H 2.949391 4.181144 2.690579 2.516488 0.000000 11 H 2.147410 4.196998 4.218227 4.321460 2.405084 12 H 1.088772 2.481241 4.032301 5.000273 3.859216 13 H 2.131401 4.064345 4.365940 3.906225 3.071503 14 H 3.463972 5.004382 3.855450 2.499778 1.770547 15 H 3.116609 3.766144 3.083366 1.770878 3.088120 16 H 3.318546 2.441899 1.770903 2.568876 3.819141 11 12 13 14 15 11 H 0.000000 12 H 2.461971 0.000000 13 H 1.771064 2.589765 0.000000 14 H 2.602809 4.341665 2.412910 0.000000 15 H 3.842310 4.095147 2.777796 2.518548 0.000000 16 H 4.898118 4.218658 4.384225 4.328344 2.446462 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 0.696852 1.293851 -0.033449 2 6 0 1.487017 0.022180 -0.138857 3 6 0 0.679105 -1.198715 0.328703 4 6 0 -0.722928 -1.188402 -0.295832 5 6 0 -1.491141 0.086117 0.090532 6 6 0 -0.637212 1.319950 0.052323 7 1 0 1.288456 2.207098 -0.043087 8 1 0 1.795374 -0.115606 -1.197510 9 1 0 1.209879 -2.130708 0.065292 10 1 0 -0.637029 -1.247981 -1.398414 11 1 0 -2.364445 0.211118 -0.578969 12 1 0 -1.186948 2.257347 0.119418 13 1 0 -1.906171 -0.022317 1.115777 14 1 0 -1.289028 -2.081997 0.020794 15 1 0 0.595283 -1.187882 1.432537 16 1 0 2.424470 0.101050 0.443646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7099518 4.5439748 2.5462049 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 146.4533139685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000237 -0.000117 -0.003015 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.612614977513E-02 A.U. after 9 cycles NFock= 8 Conv=0.57D-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 0.000026361 0.000107984 -0.000213047 2 6 -0.000086122 0.000212469 0.000573528 3 6 -0.000070316 0.000132095 -0.000003722 4 6 -0.000220810 -0.000442107 0.000339359 5 6 0.000123497 0.000000967 -0.000816932 6 6 0.000026887 -0.000069891 0.000044414 7 1 -0.000056291 0.000026662 0.000257417 8 1 0.000038132 -0.000227856 -0.000249103 9 1 0.000056453 0.000023454 0.000039784 10 1 0.000036576 0.000101970 -0.000181637 11 1 -0.000169771 0.000187686 0.000164572 12 1 0.000027146 -0.000044212 0.000077800 13 1 0.000057711 -0.000121162 0.000290897 14 1 0.000113827 0.000236520 0.000000072 15 1 0.000063773 -0.000046819 0.000033945 16 1 0.000032948 -0.000077759 -0.000357346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816932 RMS 0.000212157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317365 RMS 0.000088501 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.08D-05 DEPred=-8.45D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-02 DXNew= 4.1547D+00 1.1098D-01 Trust test= 1.28D+00 RLast= 3.70D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00366 0.00851 0.01548 0.01815 Eigenvalues --- 0.03023 0.04573 0.05066 0.05510 0.05736 Eigenvalues --- 0.06187 0.06501 0.06964 0.07845 0.08756 Eigenvalues --- 0.08941 0.09888 0.10033 0.10085 0.12053 Eigenvalues --- 0.12455 0.15885 0.15997 0.18604 0.19142 Eigenvalues --- 0.21975 0.32234 0.33712 0.33735 0.35988 Eigenvalues --- 0.37037 0.37211 0.37223 0.37233 0.37244 Eigenvalues --- 0.37472 0.38750 0.43446 0.44021 0.45753 Eigenvalues --- 0.52891 0.76361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.82125478D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.76141 -2.20671 -1.47753 1.05132 -0.12848 Iteration 1 RMS(Cart)= 0.01425166 RMS(Int)= 0.00013213 Iteration 2 RMS(Cart)= 0.00012419 RMS(Int)= 0.00008805 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83624 -0.00003 -0.00009 0.00021 0.00017 2.83640 R2 2.52670 -0.00012 -0.00018 0.00025 0.00005 2.52675 R3 2.05634 -0.00001 -0.00014 0.00044 0.00030 2.05664 R4 2.90423 0.00004 -0.00050 0.00022 -0.00022 2.90401 R5 2.09991 -0.00017 0.00043 -0.00036 0.00007 2.09998 R6 2.09099 0.00027 0.00080 0.00033 0.00113 2.09212 R7 2.90050 -0.00002 0.00039 0.00013 0.00054 2.90103 R8 2.08703 0.00006 0.00187 -0.00022 0.00165 2.08868 R9 2.09205 -0.00004 -0.00222 0.00068 -0.00154 2.09051 R10 2.90541 0.00006 0.00005 -0.00072 -0.00071 2.90470 R11 2.09292 -0.00019 0.00176 -0.00050 0.00126 2.09419 R12 2.08661 0.00026 -0.00145 0.00060 -0.00084 2.08577 R13 2.83648 0.00000 -0.00009 0.00014 -0.00001 2.83647 R14 2.09284 0.00030 -0.00081 0.00036 -0.00045 2.09239 R15 2.10018 -0.00032 0.00125 -0.00063 0.00062 2.10080 R16 2.05748 -0.00004 -0.00070 0.00028 -0.00042 2.05706 A1 2.14877 0.00005 0.00241 0.00040 0.00256 2.15133 A2 2.00892 0.00001 -0.00081 -0.00040 -0.00109 2.00783 A3 2.12543 -0.00007 -0.00162 0.00003 -0.00148 2.12395 A4 1.95516 -0.00004 0.00237 0.00109 0.00326 1.95842 A5 1.89448 0.00001 0.00070 -0.00021 0.00050 1.89498 A6 1.92695 -0.00001 -0.00316 0.00014 -0.00297 1.92398 A7 1.91475 0.00009 0.00057 0.00001 0.00058 1.91533 A8 1.91967 -0.00002 0.00042 -0.00113 -0.00069 1.91899 A9 1.84967 -0.00002 -0.00095 0.00005 -0.00088 1.84878 A10 1.92950 0.00003 0.00109 0.00068 0.00165 1.93115 A11 1.92323 -0.00001 -0.00073 -0.00047 -0.00111 1.92212 A12 1.91280 -0.00001 0.00155 -0.00014 0.00142 1.91422 A13 1.92583 0.00003 -0.00241 0.00014 -0.00221 1.92362 A14 1.91397 -0.00004 0.00147 -0.00014 0.00135 1.91533 A15 1.85715 -0.00001 -0.00104 -0.00011 -0.00118 1.85597 A16 1.93878 -0.00004 0.00074 -0.00104 -0.00053 1.93825 A17 1.91120 0.00005 -0.00226 0.00142 -0.00077 1.91043 A18 1.92431 0.00000 0.00163 -0.00048 0.00124 1.92555 A19 1.91083 0.00004 -0.00050 -0.00011 -0.00055 1.91029 A20 1.92052 -0.00001 0.00017 0.00032 0.00059 1.92111 A21 1.85636 -0.00005 0.00014 -0.00005 0.00003 1.85639 A22 1.97226 -0.00006 -0.00240 -0.00091 -0.00370 1.96855 A23 1.91310 -0.00002 0.00016 0.00053 0.00083 1.91392 A24 1.91509 0.00003 0.00179 -0.00103 0.00085 1.91595 A25 1.91818 -0.00001 0.00232 0.00042 0.00290 1.92109 A26 1.89245 0.00007 -0.00110 0.00079 -0.00023 1.89222 A27 1.84857 -0.00001 -0.00066 0.00027 -0.00044 1.84813 A28 2.15701 0.00003 -0.00075 -0.00033 -0.00144 2.15557 A29 2.12297 -0.00006 -0.00018 0.00013 0.00012 2.12308 A30 2.00304 0.00003 0.00093 0.00023 0.00132 2.00435 D1 -0.33469 0.00008 0.01180 0.00844 0.02026 -0.31443 D2 1.78222 0.00016 0.01439 0.00901 0.02341 1.80563 D3 -2.48058 0.00014 0.01197 0.00903 0.02100 -2.45958 D4 2.81884 0.00011 0.01457 0.00595 0.02052 2.83936 D5 -1.34743 0.00019 0.01715 0.00652 0.02367 -1.32376 D6 0.67295 0.00017 0.01474 0.00654 0.02126 0.69421 D7 0.03004 0.00003 0.00250 -0.00219 0.00032 0.03036 D8 -3.13242 0.00001 0.00049 -0.00058 -0.00009 -3.13251 D9 -3.12428 0.00000 -0.00040 0.00046 0.00005 -3.12423 D10 -0.00355 -0.00002 -0.00242 0.00207 -0.00036 -0.00390 D11 0.82398 -0.00006 -0.01362 -0.00632 -0.01997 0.80401 D12 2.95747 -0.00001 -0.01638 -0.00601 -0.02240 2.93506 D13 -1.28772 -0.00003 -0.01716 -0.00650 -0.02365 -1.31137 D14 -1.28121 -0.00010 -0.01635 -0.00678 -0.02314 -1.30435 D15 0.85227 -0.00005 -0.01911 -0.00647 -0.02558 0.82670 D16 2.89027 -0.00007 -0.01988 -0.00696 -0.02682 2.86345 D17 2.97398 -0.00011 -0.01578 -0.00620 -0.02201 2.95197 D18 -1.17572 -0.00006 -0.01854 -0.00589 -0.02444 -1.20016 D19 0.86228 -0.00008 -0.01931 -0.00638 -0.02568 0.83659 D20 -1.03542 -0.00003 0.00082 -0.00128 -0.00038 -1.03580 D21 1.07728 0.00003 -0.00077 -0.00115 -0.00192 1.07536 D22 3.11400 0.00001 -0.00102 -0.00065 -0.00162 3.11238 D23 3.11580 -0.00006 0.00258 -0.00123 0.00141 3.11721 D24 -1.05468 0.00001 0.00099 -0.00110 -0.00013 -1.05481 D25 0.98204 -0.00002 0.00074 -0.00061 0.00017 0.98221 D26 1.07558 -0.00004 0.00441 -0.00110 0.00334 1.07892 D27 -3.09490 0.00002 0.00282 -0.00097 0.00180 -3.09310 D28 -1.05818 0.00000 0.00257 -0.00047 0.00210 -1.05608 D29 0.72237 0.00009 0.01266 0.00720 0.01980 0.74217 D30 2.86824 0.00003 0.01413 0.00750 0.02156 2.88980 D31 -1.39186 0.00002 0.01446 0.00754 0.02199 -1.36987 D32 -1.39054 0.00003 0.01528 0.00617 0.02146 -1.36908 D33 0.75532 -0.00004 0.01675 0.00647 0.02323 0.77855 D34 2.77841 -0.00004 0.01708 0.00651 0.02365 2.80206 D35 2.85834 0.00007 0.01534 0.00611 0.02141 2.87975 D36 -1.27898 0.00000 0.01682 0.00641 0.02318 -1.25581 D37 0.74410 0.00000 0.01715 0.00645 0.02360 0.76770 D38 -0.22770 -0.00012 -0.01473 -0.00605 -0.02078 -0.24848 D39 2.93345 -0.00009 -0.01283 -0.00756 -0.02039 2.91306 D40 -2.37074 -0.00005 -0.01501 -0.00640 -0.02138 -2.39212 D41 0.79041 -0.00002 -0.01311 -0.00791 -0.02098 0.76943 D42 1.89931 -0.00006 -0.01486 -0.00739 -0.02229 1.87702 D43 -1.22272 -0.00004 -0.01296 -0.00890 -0.02189 -1.24462 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.049223 0.001800 NO RMS Displacement 0.014250 0.001200 NO Predicted change in Energy=-8.801645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.925630 0.881059 -0.059188 2 6 0 0.565424 0.796373 0.090700 3 6 0 1.259732 2.124571 -0.248982 4 6 0 0.536163 3.300664 0.421816 5 6 0 -0.928458 3.382280 -0.037419 6 6 0 -1.594090 2.038376 -0.099421 7 1 0 -1.437418 -0.077344 -0.122329 8 1 0 0.800073 0.507213 1.137708 9 1 0 2.317120 2.093856 0.071382 10 1 0 0.571431 3.176500 1.522468 11 1 0 -1.493200 4.055294 0.636457 12 1 0 -2.677496 2.068894 -0.200612 13 1 0 -0.981089 3.847130 -1.045889 14 1 0 1.056383 4.248269 0.198964 15 1 0 1.270892 2.269233 -1.345675 16 1 0 0.968864 -0.014430 -0.546098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500960 0.000000 3 C 2.521537 1.536736 0.000000 4 C 2.867524 2.526256 1.535160 0.000000 5 C 2.501317 2.989149 2.532739 1.537099 0.000000 6 C 1.337101 2.498443 2.859037 2.530422 1.500996 7 H 1.088325 2.195482 3.484119 3.949944 3.497892 8 H 2.133160 1.111260 2.179459 2.895776 3.554540 9 H 3.464586 2.179971 1.105281 2.179678 3.493659 10 H 3.164154 2.777588 2.172176 1.108195 2.173767 11 H 3.298761 3.893115 3.477115 2.175742 1.107245 12 H 2.121317 3.495812 3.937918 3.497467 2.193341 13 H 3.126376 3.604255 2.936588 2.180559 1.111695 14 H 3.915753 3.488316 2.179931 1.103742 2.178396 15 H 2.899446 2.174897 1.106250 2.174328 2.790618 16 H 2.151299 1.107103 2.179038 3.480508 3.923802 6 7 8 9 10 6 C 0.000000 7 H 2.121636 0.000000 8 H 3.099510 2.633585 0.000000 9 H 3.915331 4.341450 2.440475 0.000000 10 H 2.935188 4.162731 2.706549 2.514995 0.000000 11 H 2.149338 4.202090 4.254319 4.322625 2.412467 12 H 1.088549 2.479971 4.040227 5.002079 3.840744 13 H 2.131470 4.057424 4.369861 3.898775 3.075145 14 H 3.463765 5.003319 3.865545 2.499446 1.770743 15 H 3.132821 3.786547 3.081165 1.770142 3.088466 16 H 3.313949 2.444122 1.770821 2.577586 3.823473 11 12 13 14 15 11 H 0.000000 12 H 2.459476 0.000000 13 H 1.770841 2.598925 0.000000 14 H 2.594034 4.341795 2.421128 0.000000 15 H 3.841754 4.115953 2.766053 2.519625 0.000000 16 H 4.901310 4.213732 4.354739 4.328207 2.438372 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 0.676972 1.303005 -0.037251 2 6 0 1.488359 0.043628 -0.129444 3 6 0 0.695435 -1.192630 0.322768 4 6 0 -0.706934 -1.194497 -0.301790 5 6 0 -1.491916 0.064563 0.099768 6 6 0 -0.657366 1.311103 0.048280 7 1 0 1.254289 2.225382 -0.056657 8 1 0 1.820019 -0.087518 -1.181918 9 1 0 1.238102 -2.114829 0.045804 10 1 0 -0.619411 -1.238401 -1.405650 11 1 0 -2.379427 0.174242 -0.553137 12 1 0 -1.220319 2.241016 0.105602 13 1 0 -1.886369 -0.051587 1.132619 14 1 0 -1.260921 -2.099364 0.002448 15 1 0 0.613161 -1.199355 1.425933 16 1 0 2.413572 0.139379 0.470964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112202 4.5416412 2.5453040 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 146.4441038092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.001045 0.000042 -0.007056 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615806299956E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000028108 0.000092928 -0.000197551 2 6 -0.000195441 -0.000008081 0.000427583 3 6 0.000337692 0.000284362 0.000574263 4 6 -0.000178725 -0.000667976 0.000619241 5 6 0.000111247 -0.000069171 -0.001001210 6 6 0.000144743 -0.000018308 0.000036360 7 1 -0.000004397 -0.000004037 0.000244089 8 1 -0.000044486 -0.000094021 -0.000279434 9 1 -0.000211044 -0.000022564 -0.000101687 10 1 0.000036531 0.000162480 -0.000440358 11 1 -0.000226049 0.000096051 0.000216405 12 1 -0.000033066 -0.000012991 0.000066561 13 1 0.000094192 -0.000141102 0.000421969 14 1 0.000242662 0.000326072 -0.000096469 15 1 -0.000110378 0.000016036 -0.000251867 16 1 0.000064629 0.000060321 -0.000237896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001210 RMS 0.000279808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454403 RMS 0.000118293 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 12 13 14 15 16 DE= -3.19D-05 DEPred=-8.80D-06 R= 3.63D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 4.1547D+00 3.7023D-01 Trust test= 3.63D+00 RLast= 1.23D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00302 0.00792 0.01540 0.01818 Eigenvalues --- 0.02996 0.04509 0.05081 0.05509 0.05689 Eigenvalues --- 0.06163 0.06493 0.06945 0.07791 0.08762 Eigenvalues --- 0.08962 0.09919 0.10012 0.10259 0.12059 Eigenvalues --- 0.12464 0.15857 0.15997 0.18683 0.19204 Eigenvalues --- 0.21979 0.32251 0.33718 0.33723 0.35998 Eigenvalues --- 0.36350 0.37214 0.37224 0.37229 0.37254 Eigenvalues --- 0.37612 0.41377 0.43796 0.44187 0.46498 Eigenvalues --- 0.53518 0.76856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.23920286D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.47364 -2.40149 0.57884 0.38439 -0.03538 Iteration 1 RMS(Cart)= 0.01779121 RMS(Int)= 0.00016634 Iteration 2 RMS(Cart)= 0.00019896 RMS(Int)= 0.00005473 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83640 -0.00009 0.00016 -0.00031 -0.00015 2.83626 R2 2.52675 -0.00016 -0.00043 0.00022 -0.00020 2.52655 R3 2.05664 -0.00001 0.00021 0.00015 0.00036 2.05699 R4 2.90401 0.00007 0.00019 -0.00003 0.00014 2.90415 R5 2.09998 -0.00025 -0.00091 -0.00028 -0.00119 2.09879 R6 2.09212 0.00012 0.00230 -0.00064 0.00166 2.09379 R7 2.90103 -0.00024 0.00026 -0.00074 -0.00048 2.90055 R8 2.08868 -0.00023 0.00136 -0.00100 0.00036 2.08904 R9 2.09051 0.00025 -0.00108 0.00105 -0.00003 2.09048 R10 2.90470 0.00009 -0.00055 0.00058 0.00002 2.90472 R11 2.09419 -0.00045 -0.00049 -0.00057 -0.00106 2.09313 R12 2.08577 0.00041 0.00113 0.00011 0.00124 2.08701 R13 2.83647 -0.00008 -0.00015 -0.00015 -0.00029 2.83618 R14 2.09239 0.00031 0.00146 -0.00044 0.00102 2.09341 R15 2.10080 -0.00045 -0.00150 -0.00010 -0.00160 2.09920 R16 2.05706 0.00003 -0.00041 0.00023 -0.00018 2.05688 A1 2.15133 -0.00003 0.00275 -0.00020 0.00238 2.15371 A2 2.00783 0.00000 -0.00080 -0.00061 -0.00133 2.00651 A3 2.12395 0.00003 -0.00199 0.00081 -0.00110 2.12286 A4 1.95842 0.00003 0.00316 0.00133 0.00428 1.96270 A5 1.89498 0.00000 0.00037 0.00031 0.00072 1.89569 A6 1.92398 0.00000 -0.00289 -0.00049 -0.00331 1.92067 A7 1.91533 0.00002 0.00237 -0.00084 0.00156 1.91689 A8 1.91899 -0.00007 -0.00214 -0.00086 -0.00292 1.91606 A9 1.84878 0.00002 -0.00104 0.00050 -0.00056 1.84822 A10 1.93115 0.00004 0.00258 0.00048 0.00290 1.93405 A11 1.92212 -0.00001 -0.00090 0.00007 -0.00074 1.92138 A12 1.91422 -0.00005 0.00028 -0.00082 -0.00051 1.91371 A13 1.92362 0.00004 -0.00044 0.00001 -0.00038 1.92324 A14 1.91533 -0.00005 -0.00036 -0.00034 -0.00065 1.91468 A15 1.85597 0.00003 -0.00135 0.00059 -0.00079 1.85519 A16 1.93825 -0.00010 -0.00137 -0.00063 -0.00214 1.93611 A17 1.91043 0.00007 0.00181 -0.00056 0.00130 1.91173 A18 1.92555 -0.00002 0.00019 -0.00049 -0.00026 1.92529 A19 1.91029 0.00005 0.00133 -0.00008 0.00128 1.91157 A20 1.92111 0.00005 -0.00053 0.00114 0.00069 1.92180 A21 1.85639 -0.00005 -0.00141 0.00067 -0.00077 1.85562 A22 1.96855 0.00003 -0.00442 0.00041 -0.00418 1.96438 A23 1.91392 0.00000 -0.00005 0.00061 0.00062 1.91454 A24 1.91595 -0.00002 0.00153 -0.00031 0.00127 1.91722 A25 1.92109 -0.00010 0.00140 -0.00108 0.00037 1.92146 A26 1.89222 0.00007 0.00201 0.00005 0.00212 1.89434 A27 1.84813 0.00002 -0.00017 0.00030 0.00009 1.84822 A28 2.15557 0.00002 -0.00109 -0.00040 -0.00165 2.15392 A29 2.12308 -0.00002 -0.00045 0.00044 0.00007 2.12315 A30 2.00435 0.00000 0.00154 0.00002 0.00163 2.00598 D1 -0.31443 0.00010 0.02358 0.00487 0.02847 -0.28596 D2 1.80563 0.00014 0.02884 0.00488 0.03371 1.83935 D3 -2.45958 0.00017 0.02622 0.00539 0.03164 -2.42794 D4 2.83936 0.00011 0.02723 0.00455 0.03180 2.87116 D5 -1.32376 0.00015 0.03249 0.00456 0.03704 -1.28672 D6 0.69421 0.00018 0.02987 0.00507 0.03497 0.72918 D7 0.03036 0.00002 0.00047 -0.00287 -0.00238 0.02798 D8 -3.13251 -0.00001 0.00015 0.00033 0.00050 -3.13201 D9 -3.12423 0.00001 -0.00340 -0.00254 -0.00592 -3.13015 D10 -0.00390 -0.00002 -0.00373 0.00066 -0.00305 -0.00695 D11 0.80401 -0.00003 -0.02271 -0.00321 -0.02593 0.77809 D12 2.93506 0.00005 -0.02213 -0.00283 -0.02496 2.91010 D13 -1.31137 0.00004 -0.02412 -0.00255 -0.02665 -1.33802 D14 -1.30435 -0.00007 -0.02688 -0.00390 -0.03077 -1.33512 D15 0.82670 0.00001 -0.02630 -0.00352 -0.02981 0.79689 D16 2.86345 0.00001 -0.02829 -0.00324 -0.03150 2.83196 D17 2.95197 -0.00006 -0.02576 -0.00352 -0.02931 2.92267 D18 -1.20016 0.00001 -0.02518 -0.00315 -0.02835 -1.22851 D19 0.83659 0.00001 -0.02717 -0.00287 -0.03003 0.80656 D20 -1.03580 0.00001 -0.00076 0.00078 0.00009 -1.03571 D21 1.07536 0.00006 0.00125 -0.00010 0.00117 1.07653 D22 3.11238 0.00004 0.00071 0.00010 0.00085 3.11323 D23 3.11721 -0.00003 -0.00108 0.00036 -0.00067 3.11654 D24 -1.05481 0.00002 0.00093 -0.00051 0.00042 -1.05439 D25 0.98221 -0.00001 0.00038 -0.00032 0.00010 0.98230 D26 1.07892 -0.00006 0.00104 -0.00016 0.00090 1.07982 D27 -3.09310 -0.00001 0.00304 -0.00103 0.00198 -3.09111 D28 -1.05608 -0.00004 0.00250 -0.00084 0.00166 -1.05442 D29 0.74217 0.00010 0.02285 0.00171 0.02454 0.76671 D30 2.88980 -0.00001 0.02152 0.00105 0.02255 2.91235 D31 -1.36987 0.00000 0.02216 0.00158 0.02375 -1.34612 D32 -1.36908 0.00004 0.02057 0.00286 0.02344 -1.34564 D33 0.77855 -0.00007 0.01924 0.00221 0.02146 0.80001 D34 2.80206 -0.00006 0.01988 0.00274 0.02265 2.82472 D35 2.87975 0.00003 0.02181 0.00144 0.02323 2.90298 D36 -1.25581 -0.00007 0.02047 0.00079 0.02124 -1.23456 D37 0.76770 -0.00006 0.02111 0.00132 0.02244 0.79014 D38 -0.24848 -0.00011 -0.02423 -0.00071 -0.02491 -0.27340 D39 2.91306 -0.00008 -0.02390 -0.00372 -0.02760 2.88547 D40 -2.39212 -0.00005 -0.02207 -0.00100 -0.02304 -2.41516 D41 0.76943 -0.00003 -0.02174 -0.00401 -0.02573 0.74370 D42 1.87702 -0.00007 -0.02373 -0.00080 -0.02455 1.85247 D43 -1.24462 -0.00004 -0.02341 -0.00381 -0.02723 -1.27185 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.064907 0.001800 NO RMS Displacement 0.017789 0.001200 NO Predicted change in Energy=-1.084517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926704 0.882629 -0.048771 2 6 0 0.566095 0.795868 0.080340 3 6 0 1.261601 2.127679 -0.242678 4 6 0 0.531774 3.300460 0.426557 5 6 0 -0.927492 3.382611 -0.049370 6 6 0 -1.595759 2.039402 -0.091140 7 1 0 -1.440618 -0.075978 -0.091538 8 1 0 0.814718 0.482583 1.116457 9 1 0 2.315880 2.095488 0.088265 10 1 0 0.555764 3.172430 1.526507 11 1 0 -1.496128 4.070304 0.607073 12 1 0 -2.680459 2.068989 -0.176505 13 1 0 -0.968169 3.829069 -1.065737 14 1 0 1.054798 4.249453 0.213121 15 1 0 1.284682 2.279105 -1.338255 16 1 0 0.958719 -0.002152 -0.580445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500882 0.000000 3 C 2.525159 1.536812 0.000000 4 C 2.863390 2.528642 1.534906 0.000000 5 C 2.499982 2.989794 2.530682 1.537112 0.000000 6 C 1.336995 2.499879 2.862736 2.526791 1.500844 7 H 1.088515 2.194666 3.490120 3.944502 3.496700 8 H 2.133153 1.110630 2.180205 2.914868 3.578353 9 H 3.464701 2.179638 1.105470 2.179319 3.492147 10 H 3.149985 2.782006 2.172493 1.107636 2.174308 11 H 3.303884 3.905400 3.478640 2.176611 1.107785 12 H 2.121184 3.496701 3.943052 3.492656 2.194233 13 H 3.117282 3.587168 2.923017 2.180871 1.110847 14 H 3.915411 3.490517 2.180010 1.104398 2.179401 15 H 2.916015 2.174575 1.106233 2.173614 2.787950 16 H 2.149496 1.107983 2.177615 3.479021 3.911068 6 7 8 9 10 6 C 0.000000 7 H 2.121062 0.000000 8 H 3.113258 2.618738 0.000000 9 H 3.916152 4.342680 2.431487 0.000000 10 H 2.920545 4.141953 2.733218 2.515224 0.000000 11 H 2.149881 4.205092 4.297817 4.324403 2.421115 12 H 1.088456 2.478973 4.050271 5.003419 3.819813 13 H 2.132279 4.052365 4.374886 3.888702 3.077869 14 H 3.464440 5.002926 3.881104 2.499096 1.770310 15 H 3.147966 3.811559 3.077982 1.769758 3.088076 16 H 3.306466 2.449755 1.770645 2.586340 3.831396 11 12 13 14 15 11 H 0.000000 12 H 2.453955 0.000000 13 H 1.770657 2.611618 0.000000 14 H 2.587376 4.342623 2.429937 0.000000 15 H 3.837395 4.137168 2.748089 2.518309 0.000000 16 H 4.901161 4.206710 4.315862 4.326098 2.425833 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 0.662962 1.308997 -0.042431 2 6 0 1.489790 0.058638 -0.117280 3 6 0 0.705429 -1.190470 0.314342 4 6 0 -0.696757 -1.196714 -0.309976 5 6 0 -1.491201 0.049749 0.111807 6 6 0 -0.671206 1.304976 0.044376 7 1 0 1.229851 2.237521 -0.079101 8 1 0 1.851532 -0.065290 -1.160010 9 1 0 1.256418 -2.103851 0.024152 10 1 0 -0.610530 -1.224717 -1.413895 11 1 0 -2.393385 0.149997 -0.523174 12 1 0 -1.243453 2.229824 0.088278 13 1 0 -1.862967 -0.073822 1.151278 14 1 0 -1.242310 -2.111498 -0.018019 15 1 0 0.622751 -1.215084 1.417207 16 1 0 2.397988 0.165865 0.508264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7115813 4.5409566 2.5447678 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 146.4396870458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001232 0.000139 -0.004704 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618235371215E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-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 -0.000061056 -0.000022230 0.000012018 2 6 -0.000109669 -0.000229151 -0.000071655 3 6 0.000430219 0.000198914 0.000580684 4 6 -0.000041538 -0.000224919 0.000231095 5 6 0.000026927 0.000028978 -0.000244926 6 6 0.000079607 0.000012512 0.000015222 7 1 0.000048009 -0.000018026 0.000066059 8 1 -0.000035199 0.000022768 -0.000040479 9 1 -0.000253167 -0.000035719 -0.000108194 10 1 -0.000037366 0.000066402 -0.000232478 11 1 -0.000044388 -0.000047397 0.000054867 12 1 -0.000027193 0.000030102 0.000001236 13 1 0.000084517 -0.000035026 0.000126074 14 1 0.000061531 0.000088706 -0.000080559 15 1 -0.000135462 0.000034198 -0.000293862 16 1 0.000014229 0.000129891 -0.000015102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580684 RMS 0.000153546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292887 RMS 0.000066395 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.43D-05 DEPred=-1.08D-05 R= 2.24D+00 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 4.1547D+00 4.5234D-01 Trust test= 2.24D+00 RLast= 1.51D-01 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00308 0.00761 0.01517 0.01756 Eigenvalues --- 0.02973 0.03740 0.05055 0.05502 0.05672 Eigenvalues --- 0.06147 0.06512 0.06955 0.07692 0.08749 Eigenvalues --- 0.08990 0.09838 0.09981 0.10238 0.12053 Eigenvalues --- 0.12468 0.15881 0.15996 0.18648 0.19283 Eigenvalues --- 0.21984 0.32181 0.33287 0.33721 0.33822 Eigenvalues --- 0.36386 0.37214 0.37226 0.37229 0.37262 Eigenvalues --- 0.37616 0.39133 0.43446 0.44090 0.45987 Eigenvalues --- 0.53299 0.76017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-8.56190549D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52200 -0.97845 0.53620 -0.05299 -0.02676 Iteration 1 RMS(Cart)= 0.00387910 RMS(Int)= 0.00001541 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00001304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83626 -0.00005 -0.00015 0.00006 -0.00009 2.83616 R2 2.52655 0.00000 -0.00009 0.00002 -0.00007 2.52648 R3 2.05699 -0.00001 0.00007 -0.00006 0.00001 2.05701 R4 2.90415 0.00010 0.00013 0.00031 0.00044 2.90460 R5 2.09879 -0.00005 -0.00056 0.00021 -0.00036 2.09843 R6 2.09379 -0.00008 0.00029 -0.00021 0.00008 2.09386 R7 2.90055 -0.00014 -0.00045 0.00010 -0.00035 2.90020 R8 2.08904 -0.00027 -0.00048 -0.00039 -0.00087 2.08817 R9 2.09048 0.00029 0.00059 0.00049 0.00108 2.09156 R10 2.90472 -0.00006 0.00029 -0.00047 -0.00017 2.90455 R11 2.09313 -0.00024 -0.00093 -0.00006 -0.00100 2.09213 R12 2.08701 0.00012 0.00083 -0.00018 0.00066 2.08767 R13 2.83618 -0.00001 -0.00014 0.00011 -0.00002 2.83616 R14 2.09341 0.00003 0.00055 -0.00024 0.00031 2.09372 R15 2.09920 -0.00013 -0.00091 0.00018 -0.00073 2.09846 R16 2.05688 0.00003 0.00008 -0.00003 0.00006 2.05694 A1 2.15371 -0.00006 0.00016 -0.00003 0.00017 2.15388 A2 2.00651 -0.00003 -0.00027 -0.00025 -0.00054 2.00597 A3 2.12286 0.00009 0.00009 0.00030 0.00037 2.12323 A4 1.96270 0.00002 0.00090 0.00014 0.00107 1.96378 A5 1.89569 0.00000 0.00017 -0.00024 -0.00008 1.89561 A6 1.92067 0.00002 -0.00049 0.00022 -0.00027 1.92040 A7 1.91689 -0.00003 0.00041 -0.00027 0.00014 1.91703 A8 1.91606 -0.00005 -0.00111 -0.00013 -0.00126 1.91480 A9 1.84822 0.00003 0.00009 0.00028 0.00038 1.84860 A10 1.93405 0.00003 0.00076 0.00034 0.00114 1.93519 A11 1.92138 -0.00001 0.00005 -0.00004 -0.00001 1.92138 A12 1.91371 -0.00005 -0.00077 -0.00053 -0.00130 1.91241 A13 1.92324 0.00003 0.00057 0.00042 0.00099 1.92422 A14 1.91468 -0.00004 -0.00076 -0.00051 -0.00128 1.91340 A15 1.85519 0.00004 0.00010 0.00029 0.00039 1.85558 A16 1.93611 -0.00004 -0.00081 -0.00002 -0.00080 1.93531 A17 1.91173 0.00004 0.00078 0.00049 0.00126 1.91299 A18 1.92529 -0.00001 -0.00057 0.00002 -0.00057 1.92472 A19 1.91157 -0.00001 0.00074 -0.00039 0.00034 1.91191 A20 1.92180 0.00001 0.00020 -0.00044 -0.00026 1.92154 A21 1.85562 0.00000 -0.00029 0.00036 0.00007 1.85569 A22 1.96438 0.00005 -0.00057 -0.00009 -0.00061 1.96377 A23 1.91454 0.00000 0.00006 0.00003 0.00007 1.91461 A24 1.91722 -0.00006 0.00024 -0.00058 -0.00034 1.91687 A25 1.92146 -0.00006 -0.00088 0.00013 -0.00077 1.92068 A26 1.89434 0.00004 0.00100 0.00023 0.00122 1.89555 A27 1.84822 0.00004 0.00021 0.00030 0.00052 1.84874 A28 2.15392 0.00001 -0.00029 0.00011 -0.00014 2.15378 A29 2.12315 0.00002 0.00004 0.00013 0.00015 2.12330 A30 2.00598 -0.00004 0.00028 -0.00026 0.00000 2.00598 D1 -0.28596 0.00006 0.00613 0.00164 0.00776 -0.27820 D2 1.83935 0.00004 0.00736 0.00122 0.00858 1.84793 D3 -2.42794 0.00009 0.00730 0.00154 0.00883 -2.41911 D4 2.87116 0.00004 0.00748 0.00050 0.00797 2.87913 D5 -1.28672 0.00002 0.00871 0.00008 0.00879 -1.27793 D6 0.72918 0.00007 0.00865 0.00040 0.00904 0.73822 D7 0.02798 -0.00001 -0.00135 -0.00050 -0.00187 0.02611 D8 -3.13201 -0.00003 0.00031 -0.00152 -0.00122 -3.13323 D9 -3.13015 0.00002 -0.00279 0.00071 -0.00209 -3.13224 D10 -0.00695 -0.00001 -0.00113 -0.00031 -0.00145 -0.00840 D11 0.77809 -0.00003 -0.00501 -0.00149 -0.00650 0.77159 D12 2.91010 0.00003 -0.00375 -0.00074 -0.00449 2.90561 D13 -1.33802 0.00003 -0.00405 -0.00073 -0.00478 -1.34280 D14 -1.33512 -0.00002 -0.00612 -0.00109 -0.00721 -1.34233 D15 0.79689 0.00003 -0.00486 -0.00034 -0.00520 0.79169 D16 2.83196 0.00004 -0.00516 -0.00033 -0.00550 2.82646 D17 2.92267 -0.00002 -0.00583 -0.00120 -0.00702 2.91564 D18 -1.22851 0.00003 -0.00456 -0.00045 -0.00501 -1.23352 D19 0.80656 0.00004 -0.00487 -0.00043 -0.00530 0.80125 D20 -1.03571 0.00003 0.00029 0.00034 0.00062 -1.03509 D21 1.07653 0.00002 0.00120 0.00017 0.00137 1.07790 D22 3.11323 0.00005 0.00098 0.00091 0.00187 3.11511 D23 3.11654 0.00000 -0.00067 -0.00013 -0.00081 3.11573 D24 -1.05439 -0.00001 0.00024 -0.00031 -0.00007 -1.05446 D25 0.98230 0.00002 0.00002 0.00043 0.00044 0.98275 D26 1.07982 -0.00004 -0.00067 -0.00043 -0.00111 1.07872 D27 -3.09111 -0.00005 0.00024 -0.00061 -0.00036 -3.09147 D28 -1.05442 -0.00002 0.00002 0.00013 0.00015 -1.05427 D29 0.76671 0.00003 0.00427 0.00069 0.00496 0.77167 D30 2.91235 -0.00002 0.00278 0.00081 0.00359 2.91594 D31 -1.34612 -0.00001 0.00320 0.00086 0.00406 -1.34207 D32 -1.34564 0.00000 0.00333 0.00034 0.00367 -1.34197 D33 0.80001 -0.00004 0.00184 0.00046 0.00230 0.80231 D34 2.82472 -0.00003 0.00226 0.00052 0.00277 2.82749 D35 2.90298 0.00000 0.00314 0.00039 0.00353 2.90650 D36 -1.23456 -0.00004 0.00164 0.00051 0.00216 -1.23241 D37 0.79014 -0.00004 0.00207 0.00056 0.00263 0.79277 D38 -0.27340 -0.00003 -0.00407 -0.00073 -0.00481 -0.27820 D39 2.88547 -0.00001 -0.00563 0.00022 -0.00541 2.88005 D40 -2.41516 -0.00002 -0.00309 -0.00080 -0.00390 -2.41907 D41 0.74370 0.00000 -0.00465 0.00016 -0.00451 0.73919 D42 1.85247 -0.00005 -0.00344 -0.00136 -0.00479 1.84768 D43 -1.27185 -0.00003 -0.00500 -0.00040 -0.00540 -1.27725 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.015279 0.001800 NO RMS Displacement 0.003879 0.001200 NO Predicted change in Energy=-1.575724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927074 0.882619 -0.046137 2 6 0 0.566066 0.795465 0.078113 3 6 0 1.262011 2.128387 -0.240463 4 6 0 0.530934 3.300579 0.428011 5 6 0 -0.926927 3.382456 -0.051959 6 6 0 -1.595847 2.039468 -0.089715 7 1 0 -1.441133 -0.076125 -0.084007 8 1 0 0.817654 0.476566 1.111596 9 1 0 2.315454 2.095335 0.091521 10 1 0 0.552258 3.173222 1.527564 11 1 0 -1.496943 4.072444 0.601151 12 1 0 -2.680762 2.069356 -0.172582 13 1 0 -0.964170 3.825582 -1.069490 14 1 0 1.054514 4.249803 0.215173 15 1 0 1.286003 2.281508 -1.336362 16 1 0 0.956664 0.001274 -0.588531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500833 0.000000 3 C 2.526221 1.537046 0.000000 4 C 2.863064 2.529676 1.534720 0.000000 5 C 2.499844 2.989728 2.529758 1.537022 0.000000 6 C 1.336957 2.499915 2.863212 2.526191 1.500832 7 H 1.088523 2.194265 3.491610 3.943773 3.496744 8 H 2.132908 1.110441 2.180373 2.919682 3.583521 9 H 3.464623 2.179495 1.105011 2.179530 3.491462 10 H 3.148303 2.784749 2.172866 1.107109 2.174088 11 H 3.304348 3.907450 3.478433 2.176704 1.107950 12 H 2.121263 3.496790 3.943799 3.491649 2.194246 13 H 3.116032 3.583326 2.919527 2.180247 1.110458 14 H 3.915724 3.491392 2.179694 1.104745 2.179394 15 H 2.918781 2.174252 1.106804 2.172935 2.785470 16 H 2.149286 1.108025 2.176924 3.478508 3.907457 6 7 8 9 10 6 C 0.000000 7 H 2.121250 0.000000 8 H 3.116215 2.614776 0.000000 9 H 3.915896 4.342579 2.429891 0.000000 10 H 2.918106 4.138722 2.741426 2.516530 0.000000 11 H 2.149435 4.205137 4.306768 4.324703 2.421996 12 H 1.088486 2.479438 4.052778 5.003259 3.815944 13 H 2.132880 4.052405 4.375836 3.885568 3.077307 14 H 3.464527 5.003140 3.885485 2.499399 1.770214 15 H 3.149249 3.816294 3.077281 1.770107 3.087978 16 H 3.304295 2.451524 1.770778 2.587251 3.834404 11 12 13 14 15 11 H 0.000000 12 H 2.452030 0.000000 13 H 1.770828 2.614471 0.000000 14 H 2.586575 4.342463 2.430105 0.000000 15 H 3.834866 4.139398 2.742019 2.516949 0.000000 16 H 4.899996 4.204860 4.306537 4.324987 2.422227 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 0.666432 1.307314 -0.043942 2 6 0 1.490441 0.054899 -0.114417 3 6 0 0.701605 -1.193451 0.312048 4 6 0 -0.700554 -1.194021 -0.311903 5 6 0 -1.490517 0.053634 0.114420 6 6 0 -0.667643 1.306786 0.043796 7 1 0 1.235814 2.234140 -0.084910 8 1 0 1.858486 -0.069078 -1.154731 9 1 0 1.250383 -2.107138 0.020383 10 1 0 -0.616078 -1.219710 -1.415486 11 1 0 -2.394844 0.156992 -0.517294 12 1 0 -1.237756 2.233083 0.085569 13 1 0 -1.858208 -0.070644 1.154841 14 1 0 -1.248672 -2.108056 -0.021095 15 1 0 0.617625 -1.220015 1.415342 16 1 0 2.394667 0.159464 0.517375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113025 4.5412437 2.5446767 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 146.4405977124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000250 0.000041 0.001416 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618490315145E-02 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 -0.000009114 -0.000012643 -0.000010508 2 6 -0.000013242 -0.000103372 -0.000066147 3 6 0.000158165 0.000069071 0.000192856 4 6 0.000078153 -0.000027419 0.000020524 5 6 -0.000073096 0.000035603 0.000021409 6 6 0.000013023 0.000010559 -0.000040742 7 1 0.000016348 -0.000003061 0.000019311 8 1 -0.000001096 0.000016428 0.000027754 9 1 -0.000099523 -0.000008736 -0.000030552 10 1 -0.000006897 -0.000014929 -0.000026924 11 1 0.000008396 -0.000033321 -0.000007833 12 1 -0.000010429 0.000015096 0.000014962 13 1 0.000000527 -0.000004268 -0.000023817 14 1 0.000003295 -0.000008200 -0.000017883 15 1 -0.000049591 0.000006673 -0.000091696 16 1 -0.000014920 0.000062519 0.000019285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192856 RMS 0.000052174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103796 RMS 0.000021348 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 Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.55D-06 DEPred=-1.58D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-02 DXNew= 4.1547D+00 9.5560D-02 Trust test= 1.62D+00 RLast= 3.19D-02 DXMaxT set to 2.47D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00333 0.00752 0.01451 0.01713 Eigenvalues --- 0.02991 0.03107 0.05051 0.05457 0.05665 Eigenvalues --- 0.06146 0.06381 0.06820 0.07700 0.08739 Eigenvalues --- 0.08953 0.09750 0.09980 0.10092 0.12043 Eigenvalues --- 0.12471 0.15773 0.15997 0.18550 0.19237 Eigenvalues --- 0.21946 0.31373 0.32728 0.33725 0.33767 Eigenvalues --- 0.35315 0.36509 0.37214 0.37229 0.37239 Eigenvalues --- 0.37291 0.37668 0.43278 0.43973 0.45594 Eigenvalues --- 0.53021 0.75876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.59457130D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10575 -0.06524 -0.12481 0.09858 -0.01428 Iteration 1 RMS(Cart)= 0.00028407 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00000 -0.00003 0.00003 -0.00001 2.83616 R2 2.52648 0.00002 -0.00002 0.00002 -0.00001 2.52648 R3 2.05701 -0.00001 -0.00001 -0.00003 -0.00003 2.05698 R4 2.90460 0.00002 0.00007 0.00005 0.00012 2.90472 R5 2.09843 0.00002 -0.00009 0.00011 0.00003 2.09846 R6 2.09386 -0.00006 -0.00002 -0.00016 -0.00018 2.09368 R7 2.90020 -0.00006 -0.00010 -0.00007 -0.00017 2.90003 R8 2.08817 -0.00010 -0.00021 -0.00019 -0.00040 2.08777 R9 2.09156 0.00009 0.00023 0.00014 0.00037 2.09193 R10 2.90455 0.00006 0.00004 0.00018 0.00022 2.90477 R11 2.09213 -0.00003 -0.00024 0.00007 -0.00017 2.09196 R12 2.08767 0.00000 0.00018 -0.00013 0.00005 2.08772 R13 2.83616 -0.00001 -0.00001 0.00001 -0.00001 2.83615 R14 2.09372 -0.00003 0.00010 -0.00015 -0.00005 2.09367 R15 2.09846 0.00002 -0.00018 0.00016 -0.00002 2.09845 R16 2.05694 0.00001 0.00003 0.00000 0.00003 2.05697 A1 2.15388 -0.00001 -0.00009 0.00004 -0.00003 2.15385 A2 2.00597 -0.00001 -0.00003 -0.00010 -0.00013 2.00584 A3 2.12323 0.00002 0.00011 0.00005 0.00016 2.12338 A4 1.96378 0.00001 0.00003 0.00000 0.00005 1.96383 A5 1.89561 0.00000 -0.00002 0.00002 -0.00001 1.89560 A6 1.92040 0.00000 0.00007 -0.00001 0.00005 1.92045 A7 1.91703 -0.00002 0.00002 -0.00016 -0.00014 1.91689 A8 1.91480 -0.00001 -0.00019 0.00000 -0.00020 1.91460 A9 1.84860 0.00002 0.00009 0.00016 0.00025 1.84885 A10 1.93519 0.00001 0.00012 -0.00009 0.00005 1.93525 A11 1.92138 0.00000 0.00005 0.00004 0.00008 1.92146 A12 1.91241 -0.00002 -0.00027 -0.00016 -0.00043 1.91198 A13 1.92422 0.00001 0.00025 0.00009 0.00033 1.92456 A14 1.91340 -0.00001 -0.00026 -0.00005 -0.00032 1.91308 A15 1.85558 0.00002 0.00010 0.00018 0.00029 1.85586 A16 1.93531 0.00000 -0.00010 -0.00003 -0.00011 1.93520 A17 1.91299 -0.00001 0.00023 -0.00020 0.00003 1.91302 A18 1.92472 -0.00001 -0.00017 0.00007 -0.00010 1.92462 A19 1.91191 0.00000 0.00012 -0.00009 0.00002 1.91194 A20 1.92154 0.00000 -0.00005 0.00005 0.00000 1.92153 A21 1.85569 0.00001 -0.00002 0.00020 0.00018 1.85587 A22 1.96377 0.00000 0.00008 -0.00013 -0.00004 1.96373 A23 1.91461 0.00001 -0.00003 0.00006 0.00002 1.91463 A24 1.91687 0.00000 -0.00006 0.00008 0.00002 1.91689 A25 1.92068 -0.00001 -0.00030 0.00010 -0.00021 1.92048 A26 1.89555 -0.00001 0.00022 -0.00019 0.00002 1.89558 A27 1.84874 0.00001 0.00009 0.00010 0.00019 1.84893 A28 2.15378 0.00000 0.00004 -0.00002 0.00004 2.15381 A29 2.12330 0.00002 0.00001 0.00009 0.00009 2.12339 A30 2.00598 -0.00001 -0.00004 -0.00006 -0.00011 2.00587 D1 -0.27820 0.00001 0.00034 0.00020 0.00053 -0.27766 D2 1.84793 0.00000 0.00038 0.00001 0.00039 1.84832 D3 -2.41911 0.00002 0.00051 0.00021 0.00072 -2.41839 D4 2.87913 0.00002 0.00046 0.00048 0.00093 2.88006 D5 -1.27793 0.00000 0.00050 0.00029 0.00079 -1.27714 D6 0.73822 0.00002 0.00063 0.00049 0.00112 0.73934 D7 0.02611 0.00000 -0.00032 -0.00008 -0.00041 0.02571 D8 -3.13323 0.00001 -0.00010 0.00051 0.00041 -3.13282 D9 -3.13224 0.00000 -0.00045 -0.00038 -0.00083 -3.13307 D10 -0.00840 0.00001 -0.00023 0.00022 -0.00002 -0.00842 D11 0.77159 0.00000 -0.00016 -0.00005 -0.00021 0.77138 D12 2.90561 0.00001 0.00027 0.00004 0.00031 2.90591 D13 -1.34280 0.00001 0.00026 0.00018 0.00044 -1.34236 D14 -1.34233 0.00000 -0.00018 0.00005 -0.00014 -1.34247 D15 0.79169 0.00001 0.00025 0.00013 0.00038 0.79206 D16 2.82646 0.00002 0.00024 0.00027 0.00052 2.82698 D17 2.91564 -0.00001 -0.00019 -0.00006 -0.00025 2.91540 D18 -1.23352 0.00001 0.00024 0.00002 0.00026 -1.23326 D19 0.80125 0.00001 0.00024 0.00017 0.00040 0.80166 D20 -1.03509 0.00001 0.00018 -0.00025 -0.00008 -1.03517 D21 1.07790 0.00001 0.00042 -0.00051 -0.00010 1.07780 D22 3.11511 0.00001 0.00043 -0.00034 0.00008 3.11518 D23 3.11573 0.00001 -0.00013 -0.00030 -0.00044 3.11529 D24 -1.05446 0.00000 0.00010 -0.00057 -0.00047 -1.05493 D25 0.98275 0.00001 0.00011 -0.00040 -0.00029 0.98246 D26 1.07872 -0.00001 -0.00025 -0.00055 -0.00079 1.07792 D27 -3.09147 -0.00002 -0.00001 -0.00081 -0.00082 -3.09229 D28 -1.05427 -0.00001 0.00000 -0.00064 -0.00064 -1.05491 D29 0.77167 0.00000 -0.00016 0.00036 0.00020 0.77187 D30 2.91594 -0.00001 -0.00051 0.00044 -0.00007 2.91587 D31 -1.34207 0.00000 -0.00046 0.00064 0.00018 -1.34188 D32 -1.34197 0.00001 -0.00046 0.00069 0.00022 -1.34174 D33 0.80231 0.00000 -0.00081 0.00076 -0.00005 0.80226 D34 2.82749 0.00001 -0.00076 0.00097 0.00021 2.82769 D35 2.90650 -0.00001 -0.00048 0.00047 -0.00001 2.90649 D36 -1.23241 -0.00001 -0.00083 0.00054 -0.00028 -1.23269 D37 0.79277 0.00000 -0.00077 0.00075 -0.00003 0.79274 D38 -0.27820 0.00000 0.00021 -0.00018 0.00002 -0.27818 D39 2.88005 0.00000 0.00000 -0.00074 -0.00074 2.87931 D40 -2.41907 0.00000 0.00041 -0.00024 0.00017 -2.41890 D41 0.73919 0.00000 0.00020 -0.00080 -0.00060 0.73859 D42 1.84768 0.00000 0.00034 -0.00030 0.00004 1.84772 D43 -1.27725 -0.00001 0.00013 -0.00086 -0.00073 -1.27798 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.408682D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.537 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1104 -DE/DX = 0.0 ! ! R6 R(2,16) 1.108 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5347 -DE/DX = -0.0001 ! ! R8 R(3,9) 1.105 -DE/DX = -0.0001 ! ! R9 R(3,15) 1.1068 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.537 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.1071 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1047 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,11) 1.108 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4083 -DE/DX = 0.0 ! ! A2 A(2,1,7) 114.9335 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.6518 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.516 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.6104 -DE/DX = 0.0 ! ! A6 A(1,2,16) 110.0308 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.8378 -DE/DX = 0.0 ! ! A8 A(3,2,16) 109.71 -DE/DX = 0.0 ! ! A9 A(8,2,16) 105.9169 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8784 -DE/DX = 0.0 ! ! A11 A(2,3,9) 110.0867 -DE/DX = 0.0 ! ! A12 A(2,3,15) 109.5732 -DE/DX = 0.0 ! ! A13 A(4,3,9) 110.2498 -DE/DX = 0.0 ! ! A14 A(4,3,15) 109.6295 -DE/DX = 0.0 ! ! A15 A(9,3,15) 106.3167 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.8851 -DE/DX = 0.0 ! ! A17 A(3,4,10) 109.6064 -DE/DX = 0.0 ! ! A18 A(3,4,14) 110.2784 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.5444 -DE/DX = 0.0 ! ! A20 A(5,4,14) 110.0961 -DE/DX = 0.0 ! ! A21 A(10,4,14) 106.3233 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5155 -DE/DX = 0.0 ! ! A23 A(4,5,11) 109.699 -DE/DX = 0.0 ! ! A24 A(4,5,13) 109.8287 -DE/DX = 0.0 ! ! A25 A(6,5,11) 110.047 -DE/DX = 0.0 ! ! A26 A(6,5,13) 108.6073 -DE/DX = 0.0 ! ! A27 A(11,5,13) 105.9251 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4023 -DE/DX = 0.0 ! ! A29 A(1,6,12) 121.6562 -DE/DX = 0.0 ! ! A30 A(5,6,12) 114.9344 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.9395 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 105.8785 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -138.6048 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 164.962 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -73.22 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 42.2967 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4962 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -179.521 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -179.4641 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.4813 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.2087 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 166.4789 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -76.937 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -76.91 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 45.3603 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 161.9443 -DE/DX = 0.0 ! ! D17 D(16,2,3,4) 167.0541 -DE/DX = 0.0 ! ! D18 D(16,2,3,9) -70.6756 -DE/DX = 0.0 ! ! D19 D(16,2,3,15) 45.9084 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -59.3065 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 61.7591 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) 178.4824 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) 178.5183 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -60.4161 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 56.3072 -DE/DX = 0.0 ! ! D26 D(15,3,4,5) 61.8059 -DE/DX = 0.0 ! ! D27 D(15,3,4,10) -177.1284 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) -60.4051 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.2132 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 167.0711 -DE/DX = 0.0 ! ! D31 D(3,4,5,13) -76.8948 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) -76.889 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) 45.9689 -DE/DX = 0.0 ! ! D34 D(10,4,5,13) 162.003 -DE/DX = 0.0 ! ! D35 D(14,4,5,6) 166.5304 -DE/DX = 0.0 ! ! D36 D(14,4,5,11) -70.6117 -DE/DX = 0.0 ! ! D37 D(14,4,5,13) 45.4224 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9399 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 165.015 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) -138.6023 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 42.3526 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 105.8641 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -73.1811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927074 0.882619 -0.046137 2 6 0 0.566066 0.795465 0.078113 3 6 0 1.262011 2.128387 -0.240463 4 6 0 0.530934 3.300579 0.428011 5 6 0 -0.926927 3.382456 -0.051959 6 6 0 -1.595847 2.039468 -0.089715 7 1 0 -1.441133 -0.076125 -0.084007 8 1 0 0.817654 0.476566 1.111596 9 1 0 2.315454 2.095335 0.091521 10 1 0 0.552258 3.173222 1.527564 11 1 0 -1.496943 4.072444 0.601151 12 1 0 -2.680762 2.069356 -0.172582 13 1 0 -0.964170 3.825582 -1.069490 14 1 0 1.054514 4.249803 0.215173 15 1 0 1.286003 2.281508 -1.336362 16 1 0 0.956664 0.001274 -0.588531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500833 0.000000 3 C 2.526221 1.537046 0.000000 4 C 2.863064 2.529676 1.534720 0.000000 5 C 2.499844 2.989728 2.529758 1.537022 0.000000 6 C 1.336957 2.499915 2.863212 2.526191 1.500832 7 H 1.088523 2.194265 3.491610 3.943773 3.496744 8 H 2.132908 1.110441 2.180373 2.919682 3.583521 9 H 3.464623 2.179495 1.105011 2.179530 3.491462 10 H 3.148303 2.784749 2.172866 1.107109 2.174088 11 H 3.304348 3.907450 3.478433 2.176704 1.107950 12 H 2.121263 3.496790 3.943799 3.491649 2.194246 13 H 3.116032 3.583326 2.919527 2.180247 1.110458 14 H 3.915724 3.491392 2.179694 1.104745 2.179394 15 H 2.918781 2.174252 1.106804 2.172935 2.785470 16 H 2.149286 1.108025 2.176924 3.478508 3.907457 6 7 8 9 10 6 C 0.000000 7 H 2.121250 0.000000 8 H 3.116215 2.614776 0.000000 9 H 3.915896 4.342579 2.429891 0.000000 10 H 2.918106 4.138722 2.741426 2.516530 0.000000 11 H 2.149435 4.205137 4.306768 4.324703 2.421996 12 H 1.088486 2.479438 4.052778 5.003259 3.815944 13 H 2.132880 4.052405 4.375836 3.885568 3.077307 14 H 3.464527 5.003140 3.885485 2.499399 1.770214 15 H 3.149249 3.816294 3.077281 1.770107 3.087978 16 H 3.304295 2.451524 1.770778 2.587251 3.834404 11 12 13 14 15 11 H 0.000000 12 H 2.452030 0.000000 13 H 1.770828 2.614471 0.000000 14 H 2.586575 4.342463 2.430105 0.000000 15 H 3.834866 4.139398 2.742019 2.516949 0.000000 16 H 4.899996 4.204860 4.306537 4.324987 2.422227 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 0.666432 1.307314 -0.043942 2 6 0 1.490441 0.054899 -0.114417 3 6 0 0.701605 -1.193451 0.312048 4 6 0 -0.700554 -1.194021 -0.311903 5 6 0 -1.490517 0.053634 0.114420 6 6 0 -0.667643 1.306786 0.043796 7 1 0 1.235814 2.234140 -0.084910 8 1 0 1.858486 -0.069078 -1.154731 9 1 0 1.250383 -2.107138 0.020383 10 1 0 -0.616078 -1.219710 -1.415486 11 1 0 -2.394844 0.156992 -0.517294 12 1 0 -1.237756 2.233083 0.085569 13 1 0 -1.858208 -0.070644 1.154841 14 1 0 -1.248672 -2.108056 -0.021095 15 1 0 0.617625 -1.220015 1.415342 16 1 0 2.394667 0.159464 0.517375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113025 4.5412437 2.5446767 ********************************************************************** 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 -- -1.07417 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61395 -0.55261 -0.52876 -0.50812 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -0.41841 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05575 0.15173 0.15377 0.16947 0.17368 Alpha virt. eigenvalues -- 0.18258 0.20901 0.21338 0.21867 0.22410 Alpha virt. eigenvalues -- 0.22838 0.23396 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24415 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245264 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256183 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156625 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867983 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877979 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867564 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867468 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867980 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860944 0.000000 0.000000 0.000000 14 H 0.000000 0.877977 0.000000 0.000000 15 H 0.000000 0.000000 0.867593 0.000000 16 H 0.000000 0.000000 0.000000 0.867468 Mulliken charges: 1 1 C -0.156645 2 C -0.256168 3 C -0.245207 4 C -0.245264 5 C -0.256183 6 C -0.156625 7 H 0.132017 8 H 0.139047 9 H 0.122021 10 H 0.132436 11 H 0.132532 12 H 0.132020 13 H 0.139056 14 H 0.122023 15 H 0.132407 16 H 0.132532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024628 2 C 0.015412 3 C 0.009221 4 C 0.009195 5 C 0.015405 6 C -0.024605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3725 Z= 0.0000 Tot= 0.3725 N-N= 1.464405977124D+02 E-N=-2.509563400291D+02 KE=-2.116769387862D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RPM6|ZDO|C6H10|WL5015|10-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.9270737355,0.8826191581,-0.0461366826|C,0.5660659 802,0.7954648475,0.0781126952|C,1.2620105482,2.1283870972,-0.240462996 5|C,0.530934297,3.300579122,0.4280112189|C,-0.9269274496,3.3824564901, -0.0519589541|C,-1.5958469178,2.0394675835,-0.0897153307|H,-1.44113316 82,-0.0761249826,-0.0840067313|H,0.8176541646,0.4765662203,1.111595643 3|H,2.315453997,2.0953346595,0.0915208523|H,0.552257653,3.1732215107,1 .5275640108|H,-1.4969433767,4.0724440318,0.6011510322|H,-2.6807619461, 2.0693562565,-0.1725818705|H,-0.9641702224,3.8255817429,-1.0694903867| H,1.054513724,4.2498028758,0.2151733533|H,1.2860034458,2.2815079552,-1 .3363617481|H,0.9566643865,0.0012740615,-0.5885308055||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0061849|RMSD=8.482e-009|RMSF=5.217e-005|Dipo le=0.126554,0.0732931,0.0094805|PG=C01 [X(C6H10)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 15:38:53 2018. 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: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9270737355,0.8826191581,-0.0461366826 C,0,0.5660659802,0.7954648475,0.0781126952 C,0,1.2620105482,2.1283870972,-0.2404629965 C,0,0.530934297,3.300579122,0.4280112189 C,0,-0.9269274496,3.3824564901,-0.0519589541 C,0,-1.5958469178,2.0394675835,-0.0897153307 H,0,-1.4411331682,-0.0761249826,-0.0840067313 H,0,0.8176541646,0.4765662203,1.1115956433 H,0,2.315453997,2.0953346595,0.0915208523 H,0,0.552257653,3.1732215107,1.5275640108 H,0,-1.4969433767,4.0724440318,0.6011510322 H,0,-2.6807619461,2.0693562565,-0.1725818705 H,0,-0.9641702224,3.8255817429,-1.0694903867 H,0,1.054513724,4.2498028758,0.2151733533 H,0,1.2860034458,2.2815079552,-1.3363617481 H,0,0.9566643865,0.0012740615,-0.5885308055 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.337 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.537 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1104 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.108 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5347 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.105 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.1068 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.537 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1071 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1047 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.108 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1105 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4083 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 114.9335 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.6518 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.516 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 108.6104 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 110.0308 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 109.8378 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 109.71 calculate D2E/DX2 analytically ! ! A9 A(8,2,16) 105.9169 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.8784 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 110.0867 calculate D2E/DX2 analytically ! ! A12 A(2,3,15) 109.5732 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 110.2498 calculate D2E/DX2 analytically ! ! A14 A(4,3,15) 109.6295 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 106.3167 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.8851 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 109.6064 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 110.2784 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.5444 calculate D2E/DX2 analytically ! ! A20 A(5,4,14) 110.0961 calculate D2E/DX2 analytically ! ! A21 A(10,4,14) 106.3233 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.5155 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 109.699 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 109.8287 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 110.047 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 108.6073 calculate D2E/DX2 analytically ! ! A27 A(11,5,13) 105.9251 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4023 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.6562 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 114.9344 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -15.9395 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 105.8785 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -138.6048 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 164.962 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -73.22 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 42.2967 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.4962 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -179.521 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -179.4641 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.4813 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 44.2087 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 166.4789 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -76.937 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -76.91 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 45.3603 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 161.9443 calculate D2E/DX2 analytically ! ! D17 D(16,2,3,4) 167.0541 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,9) -70.6756 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,15) 45.9084 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -59.3065 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 61.7591 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) 178.4824 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) 178.5183 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) -60.4161 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,14) 56.3072 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,5) 61.8059 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,10) -177.1284 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) -60.4051 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 44.2132 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 167.0711 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,13) -76.8948 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) -76.889 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 45.9689 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,13) 162.003 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,6) 166.5304 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,11) -70.6117 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,13) 45.4224 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -15.9399 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 165.015 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) -138.6023 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 42.3526 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 105.8641 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -73.1811 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 -0.927074 0.882619 -0.046137 2 6 0 0.566066 0.795465 0.078113 3 6 0 1.262011 2.128387 -0.240463 4 6 0 0.530934 3.300579 0.428011 5 6 0 -0.926927 3.382456 -0.051959 6 6 0 -1.595847 2.039468 -0.089715 7 1 0 -1.441133 -0.076125 -0.084007 8 1 0 0.817654 0.476566 1.111596 9 1 0 2.315454 2.095335 0.091521 10 1 0 0.552258 3.173222 1.527564 11 1 0 -1.496943 4.072444 0.601151 12 1 0 -2.680762 2.069356 -0.172582 13 1 0 -0.964170 3.825582 -1.069490 14 1 0 1.054514 4.249803 0.215173 15 1 0 1.286003 2.281508 -1.336362 16 1 0 0.956664 0.001274 -0.588531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500833 0.000000 3 C 2.526221 1.537046 0.000000 4 C 2.863064 2.529676 1.534720 0.000000 5 C 2.499844 2.989728 2.529758 1.537022 0.000000 6 C 1.336957 2.499915 2.863212 2.526191 1.500832 7 H 1.088523 2.194265 3.491610 3.943773 3.496744 8 H 2.132908 1.110441 2.180373 2.919682 3.583521 9 H 3.464623 2.179495 1.105011 2.179530 3.491462 10 H 3.148303 2.784749 2.172866 1.107109 2.174088 11 H 3.304348 3.907450 3.478433 2.176704 1.107950 12 H 2.121263 3.496790 3.943799 3.491649 2.194246 13 H 3.116032 3.583326 2.919527 2.180247 1.110458 14 H 3.915724 3.491392 2.179694 1.104745 2.179394 15 H 2.918781 2.174252 1.106804 2.172935 2.785470 16 H 2.149286 1.108025 2.176924 3.478508 3.907457 6 7 8 9 10 6 C 0.000000 7 H 2.121250 0.000000 8 H 3.116215 2.614776 0.000000 9 H 3.915896 4.342579 2.429891 0.000000 10 H 2.918106 4.138722 2.741426 2.516530 0.000000 11 H 2.149435 4.205137 4.306768 4.324703 2.421996 12 H 1.088486 2.479438 4.052778 5.003259 3.815944 13 H 2.132880 4.052405 4.375836 3.885568 3.077307 14 H 3.464527 5.003140 3.885485 2.499399 1.770214 15 H 3.149249 3.816294 3.077281 1.770107 3.087978 16 H 3.304295 2.451524 1.770778 2.587251 3.834404 11 12 13 14 15 11 H 0.000000 12 H 2.452030 0.000000 13 H 1.770828 2.614471 0.000000 14 H 2.586575 4.342463 2.430105 0.000000 15 H 3.834866 4.139398 2.742019 2.516949 0.000000 16 H 4.899996 4.204860 4.306537 4.324987 2.422227 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 0.666432 1.307314 -0.043942 2 6 0 1.490441 0.054899 -0.114417 3 6 0 0.701605 -1.193451 0.312048 4 6 0 -0.700554 -1.194021 -0.311903 5 6 0 -1.490517 0.053634 0.114420 6 6 0 -0.667643 1.306786 0.043796 7 1 0 1.235814 2.234140 -0.084910 8 1 0 1.858486 -0.069078 -1.154731 9 1 0 1.250383 -2.107138 0.020383 10 1 0 -0.616078 -1.219710 -1.415486 11 1 0 -2.394844 0.156992 -0.517294 12 1 0 -1.237756 2.233083 0.085569 13 1 0 -1.858208 -0.070644 1.154841 14 1 0 -1.248672 -2.108056 -0.021095 15 1 0 0.617625 -1.220015 1.415342 16 1 0 2.394667 0.159464 0.517375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113025 4.5412437 2.5446767 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 146.4405977124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\wl5015\Desktop\transition state\new-exercise1\product-new-opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618490315188E-02 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=8.40D-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=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.71 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 -- -1.07417 -0.94993 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64367 -0.61395 -0.55261 -0.52876 -0.50812 Alpha occ. eigenvalues -- -0.48656 -0.47825 -0.47269 -0.41841 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05575 0.15173 0.15377 0.16947 0.17368 Alpha virt. eigenvalues -- 0.18258 0.20901 0.21338 0.21867 0.22410 Alpha virt. eigenvalues -- 0.22838 0.23396 0.23762 0.23943 0.24170 Alpha virt. eigenvalues -- 0.24415 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256168 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245264 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256183 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156625 7 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867983 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860953 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877979 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867564 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867468 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867980 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860944 0.000000 0.000000 0.000000 14 H 0.000000 0.877977 0.000000 0.000000 15 H 0.000000 0.000000 0.867593 0.000000 16 H 0.000000 0.000000 0.000000 0.867468 Mulliken charges: 1 1 C -0.156645 2 C -0.256168 3 C -0.245207 4 C -0.245264 5 C -0.256183 6 C -0.156625 7 H 0.132017 8 H 0.139047 9 H 0.122021 10 H 0.132436 11 H 0.132532 12 H 0.132020 13 H 0.139056 14 H 0.122023 15 H 0.132407 16 H 0.132532 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024628 2 C 0.015412 3 C 0.009221 4 C 0.009195 5 C 0.015405 6 C -0.024605 APT charges: 1 1 C -0.129124 2 C -0.292108 3 C -0.217218 4 C -0.217264 5 C -0.292154 6 C -0.129103 7 H 0.139642 8 H 0.132881 9 H 0.113880 10 H 0.117530 11 H 0.134522 12 H 0.139652 13 H 0.132876 14 H 0.113914 15 H 0.117540 16 H 0.134508 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010518 2 C -0.024720 3 C 0.014202 4 C 0.014180 5 C -0.024756 6 C 0.010548 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3725 Z= 0.0000 Tot= 0.3725 N-N= 1.464405977124D+02 E-N=-2.509563400213D+02 KE=-2.116769387992D+01 Exact polarizability: 59.580 0.007 39.691 -2.187 0.002 28.848 Approx polarizability: 42.267 0.006 26.400 -1.777 0.001 20.187 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 --- -4.3056 -0.0487 -0.0092 0.0947 1.0442 3.3292 Low frequencies --- 119.4071 243.5337 343.3362 Diagonal vibrational polarizability: 3.6290853 1.9678503 6.5523625 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 -- 119.4070 243.5337 343.3362 Red. masses -- 1.7422 1.7373 1.8424 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8587 0.2428 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 0.02 0.18 2 6 0.02 0.01 0.14 -0.01 -0.04 -0.05 -0.05 -0.01 -0.04 3 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 -0.01 -0.01 0.02 4 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 0.01 -0.01 -0.02 5 6 0.02 -0.01 0.14 0.01 -0.04 0.05 0.05 -0.01 0.04 6 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 0.02 -0.18 7 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 0.01 0.43 8 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 -0.35 0.07 -0.17 9 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 0.01 -0.01 0.05 10 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 0.01 0.03 -0.02 11 1 -0.15 -0.05 0.38 -0.05 -0.01 0.16 -0.13 -0.12 0.29 12 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 0.01 -0.43 13 1 0.30 -0.02 0.24 0.12 -0.15 0.08 0.35 0.07 0.16 14 1 -0.01 0.00 -0.19 0.04 -0.03 -0.44 -0.01 -0.01 -0.05 15 1 -0.02 -0.21 -0.06 -0.25 0.32 0.12 -0.01 0.03 0.02 16 1 -0.15 0.05 0.38 0.05 -0.01 -0.16 0.13 -0.12 -0.29 4 5 6 A A A Frequencies -- 469.5118 480.1271 672.2186 Red. masses -- 2.7744 4.2416 1.7005 Frc consts -- 0.3603 0.5761 0.4527 IR Inten -- 7.2706 0.2507 43.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.10 0.01 0.01 -0.19 0.08 0.09 0.12 0.00 2 6 0.05 0.09 0.01 0.27 0.00 -0.04 -0.05 0.05 0.04 3 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 -0.03 -0.01 0.03 4 6 -0.14 -0.16 -0.06 -0.05 0.16 0.05 -0.03 0.01 0.03 5 6 0.05 -0.09 0.01 -0.27 0.00 0.04 -0.05 -0.05 0.04 6 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 0.09 -0.12 0.00 7 1 0.03 0.14 0.05 -0.12 -0.09 0.24 0.01 0.14 -0.31 8 1 0.20 0.09 0.08 0.32 0.07 -0.03 -0.34 0.01 -0.08 9 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 0.09 -0.27 10 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 0.10 0.28 0.01 11 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 0.11 0.07 -0.20 12 1 0.03 -0.14 0.05 0.12 -0.09 -0.24 0.01 -0.14 -0.31 13 1 0.20 -0.09 0.08 -0.32 0.07 0.03 -0.34 -0.01 -0.08 14 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 -0.09 -0.27 15 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 0.10 -0.28 0.01 16 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 0.11 -0.07 -0.20 7 8 9 A A A Frequencies -- 764.0048 806.1969 918.4974 Red. masses -- 1.3112 1.3467 2.3145 Frc consts -- 0.4509 0.5157 1.1504 IR Inten -- 31.2846 6.5390 18.5141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.07 0.00 0.03 0.02 0.05 0.12 0.01 2 6 0.03 -0.02 0.03 -0.04 -0.01 -0.09 -0.12 -0.02 -0.01 3 6 0.01 0.01 -0.05 -0.01 -0.04 -0.05 0.09 -0.13 -0.04 4 6 0.01 -0.01 -0.05 0.01 -0.04 0.06 0.09 0.13 -0.04 5 6 0.03 0.02 0.03 0.04 -0.01 0.09 -0.12 0.02 -0.01 6 6 -0.03 0.05 0.07 0.00 0.03 -0.02 0.05 -0.12 0.01 7 1 -0.05 -0.07 -0.57 0.05 0.01 0.24 0.02 0.12 -0.04 8 1 -0.13 0.11 -0.05 0.33 0.10 0.06 0.01 0.07 0.03 9 1 0.03 -0.04 0.17 0.01 -0.11 0.25 0.10 -0.24 0.44 10 1 -0.15 -0.16 -0.04 0.05 0.29 0.03 -0.17 -0.21 -0.02 11 1 0.13 0.08 -0.11 0.25 -0.02 -0.27 -0.23 0.03 0.17 12 1 -0.05 0.07 -0.57 -0.05 0.01 -0.24 0.02 -0.12 -0.04 13 1 -0.13 -0.11 -0.05 -0.33 0.10 -0.06 0.01 -0.06 0.03 14 1 0.03 0.04 0.17 -0.01 -0.11 -0.25 0.10 0.24 0.44 15 1 -0.15 0.16 -0.04 -0.05 0.29 -0.03 -0.18 0.21 -0.02 16 1 0.13 -0.08 -0.11 -0.25 -0.03 0.27 -0.23 -0.03 0.17 10 11 12 A A A Frequencies -- 929.2200 942.4312 960.7183 Red. masses -- 1.6643 1.5031 1.9426 Frc consts -- 0.8467 0.7866 1.0564 IR Inten -- 5.9522 4.4441 0.6213 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 -0.02 -0.01 -0.08 0.00 0.05 -0.11 2 6 -0.08 -0.03 -0.03 0.03 0.00 0.11 0.09 0.04 0.01 3 6 -0.07 0.10 0.03 0.02 -0.01 -0.05 0.07 -0.10 0.05 4 6 0.07 0.10 -0.03 0.02 0.01 -0.05 -0.07 -0.10 -0.05 5 6 0.08 -0.03 0.03 0.03 0.00 0.11 -0.09 0.04 -0.01 6 6 0.01 -0.05 0.06 -0.02 0.01 -0.08 0.00 0.05 0.11 7 1 0.05 -0.06 0.48 0.00 0.00 0.34 -0.01 0.09 0.54 8 1 0.05 -0.20 0.04 -0.32 -0.10 -0.03 -0.02 -0.12 -0.01 9 1 -0.11 0.14 -0.28 0.13 0.01 0.14 0.15 -0.05 0.12 10 1 -0.05 -0.20 -0.02 -0.34 0.02 -0.06 0.02 -0.07 -0.02 11 1 0.15 0.03 -0.09 0.22 -0.03 -0.22 -0.15 0.23 0.14 12 1 -0.05 -0.06 -0.48 0.00 0.00 0.34 0.01 0.09 -0.54 13 1 -0.05 -0.20 -0.04 -0.32 0.10 -0.03 0.02 -0.12 0.01 14 1 0.11 0.14 0.29 0.13 -0.01 0.14 -0.15 -0.05 -0.12 15 1 0.05 -0.20 0.02 -0.34 -0.02 -0.06 -0.02 -0.07 0.02 16 1 -0.15 0.03 0.09 0.22 0.03 -0.22 0.15 0.23 -0.14 13 14 15 A A A Frequencies -- 995.1892 1027.9312 1071.7020 Red. masses -- 1.9158 2.1226 2.0035 Frc consts -- 1.1179 1.3215 1.3558 IR Inten -- 15.7964 9.1598 0.9101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 2 6 0.14 0.02 -0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 3 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 0.02 -0.02 0.12 4 6 -0.05 0.10 0.02 0.06 0.02 0.03 -0.02 -0.02 -0.12 5 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 6 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 7 1 -0.32 0.23 0.03 0.24 0.01 0.03 0.02 0.04 -0.21 8 1 0.04 0.03 -0.03 0.05 -0.17 0.01 0.29 -0.33 0.06 9 1 -0.41 -0.30 0.05 -0.35 -0.17 -0.09 0.01 0.04 -0.13 10 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 11 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 12 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 -0.02 0.04 0.21 13 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.06 14 1 -0.41 0.30 0.05 0.35 -0.17 0.09 -0.01 0.04 0.13 15 1 0.04 0.05 0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 16 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 16 17 18 A A A Frequencies -- 1108.8913 1122.3844 1156.2098 Red. masses -- 1.1196 1.2306 1.1447 Frc consts -- 0.8111 0.9133 0.9016 IR Inten -- 4.2279 1.7790 0.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 2 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 3 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 4 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 5 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 6 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 7 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 8 1 0.09 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 9 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 10 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 11 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 12 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 13 1 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 14 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 15 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 16 1 -0.03 0.34 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 19 20 21 A A A Frequencies -- 1168.8634 1184.4004 1193.3493 Red. masses -- 1.2398 1.4381 1.3876 Frc consts -- 0.9980 1.1886 1.1642 IR Inten -- 0.1102 1.4444 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.00 -0.02 0.02 -0.04 -0.01 2 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 0.02 0.07 -0.05 3 6 0.05 0.04 -0.05 0.08 0.02 0.10 -0.03 -0.06 0.06 4 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 -0.03 0.06 0.06 5 6 0.01 -0.04 -0.02 0.01 -0.03 0.01 0.02 -0.07 -0.05 6 6 -0.01 0.02 -0.01 0.00 0.00 0.02 0.02 0.04 -0.01 7 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 0.17 -0.11 -0.01 8 1 0.02 -0.26 0.04 0.07 0.49 -0.04 0.04 0.46 -0.08 9 1 0.42 0.23 0.07 0.03 0.04 -0.04 0.07 0.02 0.04 10 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 -0.36 0.25 0.02 11 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 -0.03 -0.17 0.01 12 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 0.16 0.11 -0.01 13 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 0.04 -0.46 -0.08 14 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 0.07 -0.02 0.04 15 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 -0.36 -0.25 0.02 16 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 -0.03 0.17 0.01 22 23 24 A A A Frequencies -- 1225.9790 1268.1694 1269.7292 Red. masses -- 1.0645 1.0977 1.1221 Frc consts -- 0.9427 1.0402 1.0658 IR Inten -- 1.0037 58.7322 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 3 6 0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.02 0.00 -0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.23 0.15 0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 8 1 0.03 -0.23 0.06 -0.45 -0.03 -0.18 0.45 0.04 0.18 9 1 0.18 0.10 0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 10 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 11 1 -0.01 -0.31 -0.03 -0.26 -0.04 0.42 -0.25 -0.04 0.40 12 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 13 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 14 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 15 1 0.43 0.20 0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 16 1 0.01 -0.31 0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 25 26 27 A A A Frequencies -- 1283.5690 1288.9872 1293.2664 Red. masses -- 2.0784 1.0997 1.2361 Frc consts -- 2.0175 1.0765 1.2181 IR Inten -- 0.0231 19.3755 8.8487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 2 6 -0.03 -0.10 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 -0.08 0.03 4 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 0.08 0.03 5 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 7 1 -0.38 0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 8 1 -0.07 0.04 -0.04 0.07 0.03 0.02 0.06 -0.10 0.04 9 1 -0.09 -0.10 0.10 0.04 -0.10 0.48 0.11 0.15 -0.41 10 1 0.33 -0.24 0.05 -0.27 -0.41 0.01 -0.17 -0.48 0.02 11 1 0.10 -0.09 -0.13 -0.04 0.02 0.07 0.03 0.10 -0.04 12 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 -0.02 0.00 0.00 13 1 0.07 0.04 0.04 -0.07 0.02 -0.02 0.06 0.10 0.04 14 1 0.09 -0.10 -0.10 -0.04 -0.10 -0.47 0.11 -0.15 -0.42 15 1 -0.34 -0.24 -0.05 0.27 -0.42 -0.01 -0.17 0.47 0.02 16 1 -0.10 -0.09 0.13 0.04 0.02 -0.07 0.03 -0.10 -0.04 28 29 30 A A A Frequencies -- 1308.3203 1323.8792 1344.9150 Red. masses -- 1.8341 1.2998 1.7430 Frc consts -- 1.8497 1.3422 1.8575 IR Inten -- 11.5463 3.9929 25.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 2 6 0.02 0.14 -0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 3 6 -0.08 -0.08 -0.03 0.05 0.03 0.01 0.08 -0.01 0.01 4 6 -0.08 0.08 -0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 5 6 0.02 -0.14 -0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 6 6 0.01 0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 7 1 0.05 -0.06 -0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 8 1 -0.05 -0.26 0.02 0.00 -0.24 0.03 -0.02 -0.31 0.03 9 1 0.28 0.04 0.34 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 10 1 0.37 0.06 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 11 1 0.01 0.21 0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 12 1 0.05 0.06 -0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 13 1 -0.05 0.26 0.02 0.00 0.24 0.02 0.02 -0.31 -0.03 14 1 0.28 -0.04 0.34 -0.27 0.15 -0.04 0.24 -0.19 -0.06 15 1 0.36 -0.06 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 16 1 0.01 -0.21 0.05 0.00 -0.32 0.06 -0.03 -0.39 0.09 31 32 33 A A A Frequencies -- 1354.4087 1801.1462 2663.5926 Red. masses -- 2.0040 9.2593 1.0777 Frc consts -- 2.1659 17.6981 4.5047 IR Inten -- 1.0893 0.6455 1.3229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 6 0.07 -0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 3 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 4 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 5 6 0.07 0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 6 6 -0.09 -0.14 0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 7 1 0.45 -0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 8 1 0.03 0.07 -0.01 -0.04 0.11 -0.07 0.16 -0.05 -0.38 9 1 0.31 0.18 0.00 -0.03 -0.02 0.01 -0.14 0.24 0.06 10 1 0.18 -0.11 0.01 0.01 0.00 0.00 0.02 -0.02 -0.36 11 1 0.05 -0.13 -0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 12 1 0.44 0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 13 1 0.03 -0.07 -0.01 0.04 0.11 0.07 -0.15 -0.05 0.37 14 1 0.31 -0.18 0.00 0.03 -0.02 -0.01 0.14 0.23 -0.06 15 1 0.18 0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.36 16 1 0.05 0.13 -0.05 -0.03 0.19 0.06 -0.29 -0.03 -0.18 34 35 36 A A A Frequencies -- 2665.4912 2677.8972 2686.3564 Red. masses -- 1.0803 1.0863 1.0896 Frc consts -- 4.5221 4.5896 4.6330 IR Inten -- 26.6438 10.4667 77.2900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.05 0.01 0.01 0.04 -0.01 -0.01 -0.02 3 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 0.02 -0.03 -0.04 4 6 0.01 0.01 -0.02 0.01 0.02 -0.04 0.02 0.03 -0.04 5 6 0.01 -0.01 0.05 -0.01 0.01 -0.04 -0.01 0.01 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 8 1 0.18 -0.06 -0.44 0.12 -0.03 -0.29 -0.07 0.02 0.17 9 1 -0.10 0.17 0.04 0.18 -0.31 -0.08 -0.25 0.42 0.11 10 1 -0.01 0.01 0.24 -0.02 0.03 0.39 -0.02 0.03 0.39 11 1 -0.35 0.03 -0.22 0.28 -0.03 0.18 0.21 -0.02 0.13 12 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 0.18 0.06 -0.44 -0.12 -0.04 0.29 -0.08 -0.02 0.18 14 1 -0.10 -0.17 0.04 -0.18 -0.30 0.08 -0.25 -0.42 0.11 15 1 -0.01 -0.01 0.23 0.02 0.03 -0.39 -0.01 -0.03 0.38 16 1 -0.35 -0.03 -0.22 -0.28 -0.03 -0.17 0.20 0.02 0.13 37 38 39 A A A Frequencies -- 2738.5693 2740.0206 2743.6620 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6282 4.6401 4.6334 IR Inten -- 57.8208 2.6932 24.9853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 5 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 8 1 -0.15 0.06 0.46 -0.15 0.06 0.43 0.02 0.00 -0.04 9 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.26 0.43 0.14 10 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.46 11 1 -0.40 0.05 -0.29 0.43 -0.05 0.31 0.00 0.00 0.00 12 1 0.03 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 13 1 -0.14 -0.05 0.43 0.16 0.06 -0.46 -0.02 0.00 0.04 14 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.27 0.45 -0.15 15 1 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 -0.46 16 1 -0.43 -0.05 -0.31 -0.40 -0.05 -0.29 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2745.8082 2747.7714 2759.5724 Red. masses -- 1.0665 1.0551 1.0771 Frc consts -- 4.7376 4.6934 4.8326 IR Inten -- 83.1821 25.8001 48.9586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 3 6 -0.01 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 6 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 7 1 0.36 0.57 -0.03 -0.10 -0.17 0.01 0.37 0.59 -0.03 8 1 0.00 0.00 0.00 -0.04 0.01 0.11 0.02 -0.01 -0.06 9 1 0.07 -0.11 -0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 10 1 -0.01 0.00 0.15 -0.04 0.01 0.50 0.00 0.00 -0.02 11 1 0.04 0.00 0.03 -0.04 0.00 -0.04 -0.08 0.01 -0.05 12 1 0.36 -0.57 -0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 13 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 14 1 0.06 0.11 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 15 1 -0.01 0.00 0.16 -0.04 -0.01 0.52 0.00 0.00 0.02 16 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 383.06630 397.41123 709.22219 X 1.00000 0.00029 -0.00247 Y -0.00029 1.00000 0.00002 Z 0.00247 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12213 Rotational constants (GHZ): 4.71130 4.54124 2.54468 Zero-point vibrational energy 356542.4 (Joules/Mol) 85.21568 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.80 350.39 493.98 675.52 690.79 (Kelvin) 967.17 1099.23 1159.94 1321.51 1336.94 1355.95 1382.26 1431.85 1478.96 1541.94 1595.45 1614.86 1663.53 1681.73 1704.09 1716.96 1763.91 1824.61 1826.85 1846.77 1854.56 1860.72 1882.38 1904.76 1935.03 1948.69 2591.44 3832.31 3835.04 3852.89 3865.06 3940.19 3942.27 3947.51 3950.60 3953.43 3970.40 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.629 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724800D-49 -49.139782 -113.148529 Total V=0 0.210703D+14 13.323670 30.678884 Vib (Bot) 0.210827D-61 -61.676074 -142.014408 Vib (Bot) 1 0.171167D+01 0.233420 0.537470 Vib (Bot) 2 0.803844D+00 -0.094828 -0.218350 Vib (Bot) 3 0.539681D+00 -0.267862 -0.616776 Vib (Bot) 4 0.359402D+00 -0.444419 -1.023313 Vib (Bot) 5 0.348300D+00 -0.458046 -1.054690 Vib (V=0) 0.612884D+01 0.787378 1.813005 Vib (V=0) 1 0.228320D+01 0.358545 0.825580 Vib (V=0) 2 0.144666D+01 0.160367 0.369258 Vib (V=0) 3 0.123570D+01 0.091913 0.211639 Vib (V=0) 4 0.111577D+01 0.047574 0.109543 Vib (V=0) 5 0.110935D+01 0.045070 0.103778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117624D+06 5.070495 11.675245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009113 -0.000012642 -0.000010512 2 6 -0.000013242 -0.000103371 -0.000066148 3 6 0.000158164 0.000069071 0.000192856 4 6 0.000078154 -0.000027419 0.000020524 5 6 -0.000073097 0.000035604 0.000021409 6 6 0.000013022 0.000010558 -0.000040737 7 1 0.000016348 -0.000003061 0.000019310 8 1 -0.000001096 0.000016428 0.000027754 9 1 -0.000099523 -0.000008736 -0.000030551 10 1 -0.000006897 -0.000014928 -0.000026924 11 1 0.000008396 -0.000033321 -0.000007833 12 1 -0.000010429 0.000015096 0.000014963 13 1 0.000000528 -0.000004269 -0.000023817 14 1 0.000003295 -0.000008200 -0.000017883 15 1 -0.000049591 0.000006673 -0.000091696 16 1 -0.000014920 0.000062518 0.000019285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192856 RMS 0.000052174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103796 RMS 0.000021348 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 --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03093 0.03284 0.03378 Eigenvalues --- 0.03419 0.03960 0.04495 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07643 0.07832 0.09214 Eigenvalues --- 0.09507 0.10804 0.10837 0.14154 0.15159 Eigenvalues --- 0.15894 0.24480 0.24780 0.25342 0.25394 Eigenvalues --- 0.25456 0.25484 0.25957 0.27119 0.27344 Eigenvalues --- 0.27977 0.32131 0.36342 0.36521 0.38199 Eigenvalues --- 0.43749 0.71701 Angle between quadratic step and forces= 62.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031513 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83616 0.00000 0.00000 0.00001 0.00001 2.83618 R2 2.52648 0.00002 0.00000 0.00001 0.00001 2.52649 R3 2.05701 -0.00001 0.00000 -0.00003 -0.00003 2.05698 R4 2.90460 0.00002 0.00000 0.00021 0.00021 2.90481 R5 2.09843 0.00002 0.00000 0.00008 0.00008 2.09851 R6 2.09386 -0.00006 0.00000 -0.00028 -0.00028 2.09358 R7 2.90020 -0.00006 0.00000 -0.00020 -0.00020 2.90000 R8 2.08817 -0.00010 0.00000 -0.00052 -0.00052 2.08765 R9 2.09156 0.00009 0.00000 0.00046 0.00046 2.09202 R10 2.90455 0.00006 0.00000 0.00026 0.00026 2.90481 R11 2.09213 -0.00003 0.00000 -0.00011 -0.00011 2.09202 R12 2.08767 0.00000 0.00000 -0.00002 -0.00002 2.08765 R13 2.83616 -0.00001 0.00000 0.00001 0.00001 2.83618 R14 2.09372 -0.00003 0.00000 -0.00014 -0.00014 2.09358 R15 2.09846 0.00002 0.00000 0.00005 0.00005 2.09851 R16 2.05694 0.00001 0.00000 0.00004 0.00004 2.05698 A1 2.15388 -0.00001 0.00000 -0.00004 -0.00004 2.15385 A2 2.00597 -0.00001 0.00000 -0.00014 -0.00014 2.00583 A3 2.12323 0.00002 0.00000 0.00017 0.00017 2.12340 A4 1.96378 0.00001 0.00000 -0.00004 -0.00004 1.96373 A5 1.89561 0.00000 0.00000 -0.00008 -0.00008 1.89553 A6 1.92040 0.00000 0.00000 0.00013 0.00013 1.92053 A7 1.91703 -0.00002 0.00000 -0.00019 -0.00019 1.91684 A8 1.91480 -0.00001 0.00000 -0.00020 -0.00020 1.91460 A9 1.84860 0.00002 0.00000 0.00041 0.00041 1.84901 A10 1.93519 0.00001 0.00000 0.00002 0.00002 1.93521 A11 1.92138 0.00000 0.00000 0.00010 0.00010 1.92148 A12 1.91241 -0.00002 0.00000 -0.00058 -0.00058 1.91183 A13 1.92422 0.00001 0.00000 0.00043 0.00043 1.92465 A14 1.91340 -0.00001 0.00000 -0.00038 -0.00038 1.91302 A15 1.85558 0.00002 0.00000 0.00042 0.00042 1.85599 A16 1.93531 0.00000 0.00000 -0.00010 -0.00010 1.93521 A17 1.91299 -0.00001 0.00000 0.00003 0.00003 1.91302 A18 1.92472 -0.00001 0.00000 -0.00007 -0.00007 1.92465 A19 1.91191 0.00000 0.00000 -0.00008 -0.00008 1.91183 A20 1.92154 0.00000 0.00000 -0.00006 -0.00006 1.92148 A21 1.85569 0.00001 0.00000 0.00030 0.00030 1.85599 A22 1.96377 0.00000 0.00000 -0.00003 -0.00003 1.96373 A23 1.91461 0.00001 0.00000 -0.00001 -0.00001 1.91460 A24 1.91687 0.00000 0.00000 -0.00003 -0.00003 1.91684 A25 1.92068 -0.00001 0.00000 -0.00015 -0.00015 1.92053 A26 1.89555 -0.00001 0.00000 -0.00002 -0.00002 1.89553 A27 1.84874 0.00001 0.00000 0.00027 0.00027 1.84901 A28 2.15378 0.00000 0.00000 0.00007 0.00007 2.15385 A29 2.12330 0.00002 0.00000 0.00010 0.00010 2.12340 A30 2.00598 -0.00001 0.00000 -0.00016 -0.00016 2.00583 D1 -0.27820 0.00001 0.00000 0.00027 0.00027 -0.27793 D2 1.84793 0.00000 0.00000 -0.00005 -0.00005 1.84788 D3 -2.41911 0.00002 0.00000 0.00046 0.00046 -2.41865 D4 2.87913 0.00002 0.00000 0.00057 0.00057 2.87970 D5 -1.27793 0.00000 0.00000 0.00025 0.00025 -1.27768 D6 0.73822 0.00002 0.00000 0.00076 0.00076 0.73898 D7 0.02611 0.00000 0.00000 -0.00041 -0.00041 0.02570 D8 -3.13323 0.00001 0.00000 0.00026 0.00026 -3.13297 D9 -3.13224 0.00000 0.00000 -0.00073 -0.00073 -3.13297 D10 -0.00840 0.00001 0.00000 -0.00006 -0.00006 -0.00846 D11 0.77159 0.00000 0.00000 0.00009 0.00009 0.77168 D12 2.90561 0.00001 0.00000 0.00071 0.00071 2.90632 D13 -1.34280 0.00001 0.00000 0.00093 0.00093 -1.34187 D14 -1.34233 0.00000 0.00000 0.00035 0.00035 -1.34198 D15 0.79169 0.00001 0.00000 0.00097 0.00097 0.79266 D16 2.82646 0.00002 0.00000 0.00120 0.00120 2.82766 D17 2.91564 -0.00001 0.00000 0.00009 0.00009 2.91573 D18 -1.23352 0.00001 0.00000 0.00070 0.00070 -1.23282 D19 0.80125 0.00001 0.00000 0.00093 0.00093 0.80218 D20 -1.03509 0.00001 0.00000 -0.00017 -0.00017 -1.03526 D21 1.07790 0.00001 0.00000 -0.00031 -0.00031 1.07759 D22 3.11511 0.00001 0.00000 0.00003 0.00003 3.11513 D23 3.11573 0.00001 0.00000 -0.00060 -0.00060 3.11513 D24 -1.05446 0.00000 0.00000 -0.00074 -0.00074 -1.05520 D25 0.98275 0.00001 0.00000 -0.00040 -0.00040 0.98234 D26 1.07872 -0.00001 0.00000 -0.00113 -0.00113 1.07759 D27 -3.09147 -0.00002 0.00000 -0.00128 -0.00128 -3.09275 D28 -1.05427 -0.00001 0.00000 -0.00093 -0.00093 -1.05520 D29 0.77167 0.00000 0.00000 0.00001 0.00001 0.77168 D30 2.91594 -0.00001 0.00000 -0.00021 -0.00021 2.91573 D31 -1.34207 0.00000 0.00000 0.00009 0.00009 -1.34198 D32 -1.34197 0.00001 0.00000 0.00010 0.00010 -1.34187 D33 0.80231 0.00000 0.00000 -0.00013 -0.00013 0.80218 D34 2.82749 0.00001 0.00000 0.00017 0.00017 2.82766 D35 2.90650 -0.00001 0.00000 -0.00019 -0.00019 2.90631 D36 -1.23241 -0.00001 0.00000 -0.00041 -0.00041 -1.23282 D37 0.79277 0.00000 0.00000 -0.00011 -0.00011 0.79266 D38 -0.27820 0.00000 0.00000 0.00028 0.00028 -0.27793 D39 2.88005 0.00000 0.00000 -0.00036 -0.00036 2.87970 D40 -2.41907 0.00000 0.00000 0.00042 0.00042 -2.41865 D41 0.73919 0.00000 0.00000 -0.00021 -0.00021 0.73898 D42 1.84768 0.00000 0.00000 0.00020 0.00020 1.84788 D43 -1.27725 -0.00001 0.00000 -0.00043 -0.00043 -1.27768 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 10 15:39:01 2018.