Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11088. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ pre_ts_modred_pm6.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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; ----------------------------- cyclohexene modred pre-ts pm6 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.4268 0.82208 0.09459 H -3.06115 1.74873 0.54621 C -4.86562 0.82206 -0.21042 H -5.23133 1.7488 -0.66183 C -5.68473 -0.1988 0.04444 H -5.35968 -1.12517 0.49724 H -6.74211 -0.17886 -0.17513 C -2.60769 -0.19876 -0.16024 H -2.9327 -1.12513 -0.61307 H -1.55037 -0.17896 0.05963 C -4.93446 -1.31016 1.78857 H -5.51924 -2.21981 1.76183 H -5.52286 -0.43607 2.03328 C -3.63006 -1.27063 1.54621 H -3.04529 -0.36098 1.57295 H -3.04167 -2.14472 1.3015 Add virtual bond connecting atoms C11 and H6 Dist= 2.59D+00. The following ModRedundant input section has been read: B 5 11 F B 8 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 estimate D2E/DX2 ! ! R2 R(1,3) 1.4708 estimate D2E/DX2 ! ! R3 R(1,8) 1.3334 estimate D2E/DX2 ! ! R4 R(3,4) 1.0938 estimate D2E/DX2 ! ! R5 R(3,5) 1.3334 estimate D2E/DX2 ! ! R6 R(5,6) 1.0811 estimate D2E/DX2 ! ! R7 R(5,7) 1.0801 estimate D2E/DX2 ! ! R8 R(5,11) 2.2 Frozen ! ! R9 R(6,11) 1.3721 estimate D2E/DX2 ! ! R10 R(8,9) 1.0811 estimate D2E/DX2 ! ! R11 R(8,10) 1.0801 estimate D2E/DX2 ! ! R12 R(8,14) 2.2597 Frozen ! ! R13 R(11,12) 1.0817 estimate D2E/DX2 ! ! R14 R(11,13) 1.0817 estimate D2E/DX2 ! ! R15 R(11,14) 1.3273 estimate D2E/DX2 ! ! R16 R(14,15) 1.0817 estimate D2E/DX2 ! ! R17 R(14,16) 1.0817 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3728 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.477 estimate D2E/DX2 ! ! A3 A(3,1,8) 124.1456 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.372 estimate D2E/DX2 ! ! A5 A(1,3,5) 124.1465 estimate D2E/DX2 ! ! A6 A(4,3,5) 121.4767 estimate D2E/DX2 ! ! A7 A(3,5,6) 123.4598 estimate D2E/DX2 ! ! A8 A(3,5,7) 123.2554 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.2834 estimate D2E/DX2 ! ! A10 A(5,6,11) 127.0759 estimate D2E/DX2 ! ! A11 A(1,8,9) 123.4609 estimate D2E/DX2 ! ! A12 A(1,8,10) 123.2568 estimate D2E/DX2 ! ! A13 A(9,8,10) 113.281 estimate D2E/DX2 ! ! A14 A(6,11,12) 85.5596 estimate D2E/DX2 ! ! A15 A(6,11,13) 86.2955 estimate D2E/DX2 ! ! A16 A(6,11,14) 97.3945 estimate D2E/DX2 ! ! A17 A(12,11,13) 113.0199 estimate D2E/DX2 ! ! A18 A(12,11,14) 123.4897 estimate D2E/DX2 ! ! A19 A(13,11,14) 123.4903 estimate D2E/DX2 ! ! A20 A(11,14,15) 123.4897 estimate D2E/DX2 ! ! A21 A(11,14,16) 123.4903 estimate D2E/DX2 ! ! A22 A(15,14,16) 113.0199 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 43.0888 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -136.1244 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -136.1397 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 44.6472 estimate D2E/DX2 ! ! D5 D(2,1,8,9) -179.4564 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.1024 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -0.2805 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 179.2783 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -0.2853 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 179.2563 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -179.4449 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 0.0967 estimate D2E/DX2 ! ! D13 D(3,5,6,11) 68.8956 estimate D2E/DX2 ! ! D14 D(7,5,6,11) -110.6871 estimate D2E/DX2 ! ! D15 D(5,6,11,12) 138.3469 estimate D2E/DX2 ! ! D16 D(5,6,11,13) 24.8888 estimate D2E/DX2 ! ! D17 D(5,6,11,14) -98.4224 estimate D2E/DX2 ! ! D18 D(6,11,14,15) 90.4438 estimate D2E/DX2 ! ! D19 D(6,11,14,16) -89.5562 estimate D2E/DX2 ! ! D20 D(12,11,14,15) 180.0 estimate D2E/DX2 ! ! D21 D(12,11,14,16) 0.0 estimate D2E/DX2 ! ! D22 D(13,11,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(13,11,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.426802 0.822078 0.094592 2 1 0 -3.061153 1.748729 0.546209 3 6 0 -4.865617 0.822056 -0.210417 4 1 0 -5.231328 1.748795 -0.661828 5 6 0 -5.684732 -0.198797 0.044443 6 1 0 -5.359684 -1.125171 0.497237 7 1 0 -6.742110 -0.178860 -0.175127 8 6 0 -2.607689 -0.198764 -0.160238 9 1 0 -2.932698 -1.125134 -0.613068 10 1 0 -1.550372 -0.178964 0.059631 11 6 0 -4.934464 -1.310160 1.788568 12 1 0 -5.519238 -2.219812 1.761828 13 1 0 -5.522860 -0.436071 2.033277 14 6 0 -3.630063 -1.270633 1.546213 15 1 0 -3.045289 -0.360981 1.572952 16 1 0 -3.041667 -2.144723 1.301504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093773 0.000000 3 C 1.470789 2.165016 0.000000 4 H 2.165015 2.483750 1.093783 0.000000 5 C 2.478497 3.305721 1.333433 2.120733 0.000000 6 H 2.773073 3.680346 2.129922 3.101546 1.081132 7 H 3.473599 4.217270 2.127041 2.497037 1.080119 8 C 1.333418 2.120714 2.478473 3.305762 3.083843 9 H 2.129919 3.101534 2.773058 3.680427 2.977266 10 H 2.127039 2.497042 3.473588 4.217368 4.134435 11 C 3.112722 3.795992 2.923530 3.930620 2.200000 12 H 4.051057 4.823820 3.683739 4.659061 2.657311 13 H 3.120080 3.611748 2.654998 3.481698 2.009468 14 C 2.554988 3.231133 2.998615 4.068961 2.761487 15 H 1.931510 2.346345 2.809551 3.771494 3.054391 16 H 3.225969 3.966084 3.796640 4.879423 3.514629 6 7 8 9 10 6 H 0.000000 7 H 1.805181 0.000000 8 C 2.977244 4.134496 0.000000 9 H 2.668902 3.949538 1.081132 0.000000 10 H 3.949388 5.197043 1.080117 1.805156 0.000000 11 C 1.372067 2.898882 3.232171 3.131958 3.964960 12 H 1.680145 3.068012 4.031885 3.678131 4.776446 13 H 1.691420 2.535700 3.655960 3.766548 4.443202 14 C 2.028078 3.720191 2.259674 2.273759 2.779709 15 H 2.664127 4.093340 1.794925 2.318467 2.134959 16 H 2.656978 4.442784 2.472202 2.171871 2.762321 11 12 13 14 15 11 C 0.000000 12 H 1.081731 0.000000 13 H 1.081722 1.804281 0.000000 14 C 1.327314 2.125186 2.125184 0.000000 15 H 2.125186 3.100218 2.521090 1.081731 0.000000 16 H 2.125184 2.521090 3.100209 1.081722 1.804281 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 -1.348869 0.125639 -0.372675 2 1 0 -1.891462 0.137740 -1.322299 3 6 0 -0.596197 1.356754 -0.087961 4 1 0 -1.137398 2.279551 -0.315797 5 6 0 0.647668 1.379482 0.391961 6 1 0 1.215024 0.487853 0.619893 7 1 0 1.191467 2.292543 0.584988 8 6 0 -1.398651 -0.927015 0.444297 9 1 0 -0.882489 -0.970005 1.393283 10 1 0 -1.965498 -1.820098 0.225799 11 6 0 1.712841 -0.426761 -0.273542 12 1 0 2.600285 -0.422291 0.344977 13 1 0 1.697681 0.376932 -0.997401 14 6 0 0.742990 -1.325332 -0.156408 15 1 0 -0.144454 -1.329802 -0.774928 16 1 0 0.758150 -2.129025 0.567451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440391 3.7857217 2.2997734 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 144.7801835351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.201416482522 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0095 ********************************************************************** 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 -- -1.10702 -0.99193 -0.94960 -0.79490 -0.76979 Alpha occ. eigenvalues -- -0.66528 -0.61533 -0.59136 -0.55463 -0.53092 Alpha occ. eigenvalues -- -0.52367 -0.47545 -0.44812 -0.44406 -0.40142 Alpha occ. eigenvalues -- -0.34360 -0.32440 Alpha virt. eigenvalues -- 0.02073 0.04200 0.07036 0.16314 0.19729 Alpha virt. eigenvalues -- 0.20375 0.21278 0.21379 0.21515 0.21922 Alpha virt. eigenvalues -- 0.22851 0.23026 0.23647 0.23890 0.24305 Alpha virt. eigenvalues -- 0.24846 0.25887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141253 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857937 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.102351 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865013 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.400920 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.775249 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852658 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.297423 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.837764 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853944 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.279465 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857862 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.839592 0.000000 0.000000 0.000000 14 C 0.000000 4.368711 0.000000 0.000000 15 H 0.000000 0.000000 0.813135 0.000000 16 H 0.000000 0.000000 0.000000 0.856724 Mulliken charges: 1 1 C -0.141253 2 H 0.142063 3 C -0.102351 4 H 0.134987 5 C -0.400920 6 H 0.224751 7 H 0.147342 8 C -0.297423 9 H 0.162236 10 H 0.146056 11 C -0.279465 12 H 0.142138 13 H 0.160408 14 C -0.368711 15 H 0.186865 16 H 0.143276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000810 3 C 0.032636 5 C -0.028827 8 C 0.010869 11 C 0.023081 14 C -0.038570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0955 Y= 0.0160 Z= 0.0454 Tot= 0.1069 N-N= 1.447801835351D+02 E-N=-2.470026700024D+02 KE=-2.109187914130D+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 -0.007969200 0.028979112 -0.025115029 2 1 -0.000047706 0.000966403 -0.000786921 3 6 0.001217799 0.006148423 -0.004691282 4 1 0.000005356 0.000300373 0.001148534 5 6 -0.026588025 0.041045033 -0.054809531 6 1 -0.025937119 -0.014231342 -0.075521779 7 1 -0.000247771 0.001084737 0.000228552 8 6 0.017676828 0.008701927 -0.038356260 9 1 0.000945057 -0.000489262 -0.008912186 10 1 0.002432415 0.000613131 -0.001565547 11 6 0.016110705 -0.025791444 0.085155856 12 1 -0.001306567 -0.006209700 0.005608814 13 1 -0.000563415 0.003424192 0.027861723 14 6 0.023284881 -0.032884928 0.043727976 15 1 0.001654991 -0.009144094 0.043292725 16 1 -0.000668228 -0.002512561 0.002734352 ------------------------------------------------------------------- Cartesian Forces: Max 0.085155856 RMS 0.025029035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098908012 RMS 0.028512842 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00239 0.00857 0.01659 0.02121 0.02193 Eigenvalues --- 0.02385 0.02970 0.02970 0.03050 0.03050 Eigenvalues --- 0.04884 0.05984 0.09460 0.12043 0.12246 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19190 0.19696 Eigenvalues --- 0.22000 0.32044 0.34379 0.34380 0.35591 Eigenvalues --- 0.35786 0.35786 0.35787 0.35787 0.35858 Eigenvalues --- 0.35980 0.35980 0.57589 0.58706 0.59848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.21874741D-01 EMin= 2.39213008D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.22493255 RMS(Int)= 0.02454027 Iteration 2 RMS(Cart)= 0.06526269 RMS(Int)= 0.00578787 Iteration 3 RMS(Cart)= 0.00391195 RMS(Int)= 0.00556376 Iteration 4 RMS(Cart)= 0.00020035 RMS(Int)= 0.00556370 Iteration 5 RMS(Cart)= 0.00001122 RMS(Int)= 0.00556370 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00556370 Iteration 1 RMS(Cart)= 0.00156165 RMS(Int)= 0.00023222 Iteration 2 RMS(Cart)= 0.00014080 RMS(Int)= 0.00024338 Iteration 3 RMS(Cart)= 0.00003697 RMS(Int)= 0.00024891 Iteration 4 RMS(Cart)= 0.00001023 RMS(Int)= 0.00025060 Iteration 5 RMS(Cart)= 0.00000283 RMS(Int)= 0.00025109 Iteration 6 RMS(Cart)= 0.00000078 RMS(Int)= 0.00025122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06693 0.00048 0.00000 0.00065 0.00065 2.06759 R2 2.77939 -0.02603 0.00000 -0.03637 -0.03724 2.74214 R3 2.51979 0.01070 0.00000 0.00939 0.00922 2.52902 R4 2.06695 -0.00022 0.00000 -0.00030 -0.00030 2.06665 R5 2.51982 -0.00560 0.00000 -0.00812 -0.01311 2.50671 R6 2.04304 0.00071 0.00000 -0.05066 -0.05218 1.99087 R7 2.04113 0.00022 0.00000 0.00029 0.00029 2.04142 R8 4.15740 0.09891 0.00000 0.00000 0.00000 4.15740 R9 2.59283 0.07527 0.00000 0.07855 0.07449 2.66732 R10 2.04304 0.00387 0.00000 0.00513 0.00513 2.04818 R11 2.04113 0.00207 0.00000 0.00275 0.00275 2.04387 R12 4.27017 0.08141 0.00000 0.00000 0.00000 4.27017 R13 2.04418 0.00579 0.00000 0.00770 0.00770 2.05187 R14 2.04416 0.00938 0.00000 0.01247 0.01247 2.05663 R15 2.50826 0.05471 0.00000 0.05054 0.05289 2.56115 R16 2.04418 -0.00572 0.00000 -0.00761 -0.00761 2.03656 R17 2.04416 0.00105 0.00000 0.00139 0.00139 2.04555 A1 1.99618 0.01822 0.00000 0.03600 0.03634 2.03252 A2 2.12017 0.01925 0.00000 0.03843 0.03849 2.15866 A3 2.16675 -0.03735 0.00000 -0.07375 -0.07584 2.09091 A4 1.99617 0.01889 0.00000 0.04489 0.05226 2.04843 A5 2.16677 -0.03813 0.00000 -0.09055 -0.10560 2.06116 A6 2.12017 0.01936 0.00000 0.04613 0.05317 2.17334 A7 2.15478 0.00641 0.00000 -0.01207 -0.03042 2.12436 A8 2.15121 -0.00397 0.00000 0.00438 0.01269 2.16390 A9 1.97717 -0.00233 0.00000 0.00819 0.01544 1.99261 A10 2.21789 0.02857 0.00000 -0.02786 -0.02305 2.19484 A11 2.15480 0.00069 0.00000 0.00153 0.00136 2.15616 A12 2.15124 -0.00014 0.00000 -0.00035 -0.00052 2.15071 A13 1.97713 -0.00060 0.00000 -0.00139 -0.00155 1.97557 A14 1.49330 -0.05100 0.00000 -0.10952 -0.10303 1.39026 A15 1.50614 -0.00186 0.00000 0.03371 0.03790 1.54404 A16 1.69985 0.08593 0.00000 0.20126 0.18735 1.88720 A17 1.97257 0.00020 0.00000 0.00176 -0.00118 1.97139 A18 2.15530 0.00148 0.00000 0.00331 0.00324 2.15854 A19 2.15531 -0.00168 0.00000 -0.00507 -0.01294 2.14237 A20 2.15530 -0.00406 0.00000 -0.00920 -0.01076 2.14454 A21 2.15531 -0.00019 0.00000 -0.00042 -0.00198 2.15333 A22 1.97257 0.00425 0.00000 0.00962 0.00805 1.98062 D1 0.75204 0.00035 0.00000 -0.00990 -0.01398 0.73806 D2 -2.37582 -0.00964 0.00000 -0.04972 -0.05058 -2.42640 D3 -2.37609 -0.01065 0.00000 -0.06794 -0.07587 -2.45196 D4 0.77924 -0.02064 0.00000 -0.10776 -0.11247 0.66677 D5 -3.13211 0.00103 0.00000 -0.00199 -0.00430 -3.13640 D6 0.00179 -0.00764 0.00000 -0.03847 -0.04076 -0.03897 D7 -0.00490 0.01273 0.00000 0.05990 0.06219 0.05730 D8 3.12900 0.00406 0.00000 0.02343 0.02573 -3.12846 D9 -0.00498 -0.00197 0.00000 -0.02640 -0.03636 -0.04134 D10 3.12861 0.01582 0.00000 0.05661 0.04910 -3.10548 D11 -3.13190 -0.01259 0.00000 -0.06882 -0.07568 3.07560 D12 0.00169 0.00520 0.00000 0.01420 0.00978 0.01147 D13 1.20245 0.04050 0.00000 0.17599 0.16444 1.36690 D14 -1.93185 0.02431 0.00000 0.10042 0.08677 -1.84508 D15 2.41461 0.00830 0.00000 0.03816 0.03933 2.45393 D16 0.43439 0.00257 0.00000 0.02877 0.03566 0.47005 D17 -1.71779 0.00380 0.00000 0.02851 0.02187 -1.69592 D18 1.57854 0.04451 0.00000 0.16133 0.16109 1.73964 D19 -1.56305 0.01802 0.00000 0.05043 0.05028 -1.51277 D20 3.14159 0.03998 0.00000 0.16267 0.15996 -2.98163 D21 0.00000 0.01349 0.00000 0.05177 0.04915 0.04915 D22 0.00000 -0.00996 0.00000 -0.01203 -0.00921 -0.00921 D23 3.14159 -0.03645 0.00000 -0.12293 -0.12002 3.02157 Item Value Threshold Converged? Maximum Force 0.085081 0.000450 NO RMS Force 0.022459 0.000300 NO Maximum Displacement 1.129337 0.001800 NO RMS Displacement 0.274961 0.001200 NO Predicted change in Energy=-6.571255D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.461099 0.805156 0.035702 2 1 0 -2.981326 1.672068 0.499791 3 6 0 -4.883049 0.918680 -0.230386 4 1 0 -5.243829 1.866556 -0.639509 5 6 0 -5.650126 -0.136037 0.012007 6 1 0 -5.246663 -1.047888 0.352081 7 1 0 -6.712504 -0.167206 -0.181295 8 6 0 -2.823081 -0.339664 -0.235148 9 1 0 -3.299543 -1.195438 -0.699223 10 1 0 -1.768312 -0.488900 -0.048096 11 6 0 -4.848128 -1.330587 1.676292 12 1 0 -5.305853 -2.276863 1.404225 13 1 0 -5.570683 -0.592964 2.020188 14 6 0 -3.508962 -1.141046 1.763222 15 1 0 -3.070230 -0.244929 2.170572 16 1 0 -2.782377 -1.907345 1.525355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094119 0.000000 3 C 1.451080 2.171935 0.000000 4 H 2.181882 2.540620 1.093623 0.000000 5 C 2.382907 3.260317 1.326496 2.144744 0.000000 6 H 2.592702 3.542842 2.082997 3.078513 1.053521 7 H 3.400619 4.215269 2.128019 2.550128 1.080270 8 C 1.338297 2.147613 2.413902 3.300142 2.845124 9 H 2.137426 3.124338 2.682684 3.627619 2.674587 10 H 2.132399 2.537984 3.422878 4.239947 3.898282 11 C 3.029320 3.726264 2.948872 3.967523 2.199999 12 H 3.843801 4.670705 3.614169 4.620456 2.576806 13 H 3.216095 3.761217 2.796962 3.637315 2.061040 14 C 2.602752 3.128621 3.178846 4.222387 2.943022 15 H 2.411042 2.544463 3.225663 4.132730 3.365579 16 H 3.168184 3.728748 3.934700 4.998770 3.694826 6 7 8 9 10 6 H 0.000000 7 H 1.791307 0.000000 8 C 2.592329 3.893617 0.000000 9 H 2.217721 3.601918 1.083850 0.000000 10 H 3.545636 4.956436 1.081571 1.807714 0.000000 11 C 1.411483 2.877496 2.955731 2.838918 3.628666 12 H 1.618916 2.990517 3.550273 3.101492 4.221403 13 H 1.759127 2.516257 3.563709 3.593919 4.329741 14 C 2.240447 3.871975 2.259674 2.471933 2.595387 15 H 2.947628 4.336297 2.420236 3.031794 2.583989 16 H 2.861458 4.624568 2.357679 2.392283 2.348630 11 12 13 14 15 11 C 0.000000 12 H 1.085804 0.000000 13 H 1.088319 1.812474 0.000000 14 C 1.355304 2.155870 2.148749 0.000000 15 H 2.141001 3.116738 2.529034 1.077703 0.000000 16 H 2.150060 2.553262 3.122036 1.082460 1.806319 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 -0.984487 -0.906700 -0.347055 2 1 0 -1.237578 -1.423497 -1.277627 3 6 0 -1.478827 0.450286 -0.206161 4 1 0 -2.504612 0.647783 -0.529847 5 6 0 -0.671218 1.357088 0.327755 6 1 0 0.289799 1.105044 0.678219 7 1 0 -0.951634 2.384924 0.506374 8 6 0 -0.214505 -1.436860 0.610596 9 1 0 0.030951 -0.924606 1.533677 10 1 0 0.193226 -2.437209 0.557190 11 6 0 1.433749 0.904126 -0.123838 12 1 0 1.875008 1.431442 0.716519 13 1 0 0.997200 1.573248 -0.862851 14 6 0 1.573759 -0.427653 -0.332666 15 1 0 1.255104 -0.914176 -1.239970 16 1 0 2.101717 -1.084676 0.346525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5371189 3.7370187 2.3864642 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 144.7673798485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.912253 0.021046 0.006403 -0.409035 Ang= 48.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.164159778980 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0078 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 0.010628079 0.013423921 -0.008669858 2 1 0.000834104 -0.001712286 -0.003190595 3 6 -0.001831164 0.018322192 -0.007439769 4 1 -0.000554117 -0.001144050 0.004161203 5 6 -0.042400107 0.039080599 -0.051790647 6 1 -0.011309510 -0.022231458 -0.059559078 7 1 -0.001020161 0.001173775 0.002528064 8 6 0.016219772 0.002889383 -0.012796975 9 1 0.001406258 0.001169623 -0.004547643 10 1 0.001252428 0.001099377 -0.002188264 11 6 0.037643440 -0.026908531 0.088174664 12 1 0.001935187 -0.004421054 0.002931679 13 1 0.000935739 -0.002097147 0.018722858 14 6 -0.011750763 -0.016751257 0.025010953 15 1 -0.000275368 -0.000379494 0.006276337 16 1 -0.001713817 -0.001513594 0.002377070 ------------------------------------------------------------------- Cartesian Forces: Max 0.088174664 RMS 0.021816527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070010203 RMS 0.014454664 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.73D-02 DEPred=-6.57D-02 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 5.0454D-01 1.4494D+00 Trust test= 5.67D-01 RLast= 4.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01027 0.01692 0.02163 0.02268 Eigenvalues --- 0.02436 0.02970 0.02970 0.03059 0.03485 Eigenvalues --- 0.05517 0.07726 0.08755 0.12235 0.13007 Eigenvalues --- 0.15969 0.15984 0.15992 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.17154 0.17798 0.21545 Eigenvalues --- 0.30158 0.33391 0.34379 0.34398 0.35716 Eigenvalues --- 0.35783 0.35786 0.35787 0.35855 0.35978 Eigenvalues --- 0.35980 0.43985 0.58117 0.58791 0.65509 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.04721299D-02 EMin= 2.33914485D-03 Quartic linear search produced a step of 0.08408. Iteration 1 RMS(Cart)= 0.17738998 RMS(Int)= 0.01151665 Iteration 2 RMS(Cart)= 0.01535816 RMS(Int)= 0.00291819 Iteration 3 RMS(Cart)= 0.00026386 RMS(Int)= 0.00291702 Iteration 4 RMS(Cart)= 0.00000467 RMS(Int)= 0.00291702 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00291702 Iteration 1 RMS(Cart)= 0.00104626 RMS(Int)= 0.00026094 Iteration 2 RMS(Cart)= 0.00024129 RMS(Int)= 0.00028404 Iteration 3 RMS(Cart)= 0.00006400 RMS(Int)= 0.00029691 Iteration 4 RMS(Cart)= 0.00001694 RMS(Int)= 0.00030070 Iteration 5 RMS(Cart)= 0.00000448 RMS(Int)= 0.00030174 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.00030201 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00030208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06759 -0.00234 0.00006 -0.00657 -0.00652 2.06107 R2 2.74214 0.01843 -0.00313 0.05034 0.04654 2.78869 R3 2.52902 0.00774 0.00078 0.01347 0.01485 2.54386 R4 2.06665 -0.00237 -0.00003 -0.00665 -0.00667 2.05998 R5 2.50671 0.02525 -0.00110 0.04625 0.04269 2.54940 R6 1.99087 0.01885 -0.00439 -0.02246 -0.02446 1.96640 R7 2.04142 0.00052 0.00002 0.00140 0.00142 2.04284 R8 4.15740 0.07001 0.00000 0.00000 0.00000 4.15740 R9 2.66732 0.05608 0.00626 0.16216 0.17070 2.83801 R10 2.04818 0.00041 0.00043 0.00119 0.00162 2.04980 R11 2.04387 0.00069 0.00023 0.00191 0.00214 2.04601 R12 4.27017 0.03929 0.00000 0.00000 0.00000 4.27017 R13 2.05187 0.00230 0.00065 0.00637 0.00702 2.05889 R14 2.05663 0.00387 0.00105 0.01070 0.01175 2.06838 R15 2.56115 -0.00252 0.00445 -0.00464 0.00084 2.56200 R16 2.03656 0.00194 -0.00064 0.00513 0.00449 2.04105 R17 2.04555 -0.00060 0.00012 -0.00160 -0.00148 2.04407 A1 2.03252 -0.00469 0.00306 -0.01930 -0.01615 2.01637 A2 2.15866 -0.00820 0.00324 -0.03812 -0.03496 2.12370 A3 2.09091 0.01266 -0.00638 0.05422 0.04490 2.13581 A4 2.04843 -0.00425 0.00439 -0.02972 -0.02206 2.02637 A5 2.06116 0.01074 -0.00888 0.07156 0.05452 2.11568 A6 2.17334 -0.00640 0.00447 -0.04059 -0.03269 2.14065 A7 2.12436 0.00664 -0.00256 0.07920 0.06787 2.19223 A8 2.16390 -0.00332 0.00107 -0.04189 -0.03673 2.12717 A9 1.99261 -0.00353 0.00130 -0.04005 -0.03533 1.95727 A10 2.19484 0.00216 -0.00194 -0.12564 -0.12283 2.07201 A11 2.15616 0.00076 0.00011 0.00334 0.00181 2.15797 A12 2.15071 -0.00083 -0.00004 -0.00540 -0.00709 2.14362 A13 1.97557 -0.00014 -0.00013 -0.00165 -0.00344 1.97213 A14 1.39026 0.00029 -0.00866 -0.01388 -0.01889 1.37137 A15 1.54404 0.01697 0.00319 0.12910 0.13228 1.67632 A16 1.88720 -0.00577 0.01575 0.03285 0.04241 1.92961 A17 1.97139 0.00307 -0.00010 0.00980 0.00510 1.97649 A18 2.15854 -0.00367 0.00027 -0.03632 -0.03872 2.11982 A19 2.14237 -0.00104 -0.00109 0.00288 -0.00673 2.13565 A20 2.14454 -0.00057 -0.00090 -0.00479 -0.00696 2.13758 A21 2.15333 -0.00168 -0.00017 -0.01084 -0.01228 2.14106 A22 1.98062 0.00181 0.00068 0.00851 0.00789 1.98851 D1 0.73806 -0.00665 -0.00118 -0.12138 -0.12383 0.61424 D2 -2.42640 -0.00246 -0.00425 -0.06449 -0.06864 -2.49504 D3 -2.45196 -0.01225 -0.00638 -0.19332 -0.20303 -2.65499 D4 0.66677 -0.00806 -0.00946 -0.13643 -0.14785 0.51892 D5 -3.13640 0.00122 -0.00036 0.03332 0.03231 -3.10409 D6 -0.03897 -0.00519 -0.00343 -0.07743 -0.08131 -0.12028 D7 0.05730 0.00708 0.00523 0.10991 0.11559 0.17288 D8 -3.12846 0.00068 0.00216 -0.00084 0.00197 -3.12649 D9 -0.04134 -0.01210 -0.00306 -0.13387 -0.13993 -0.18127 D10 -3.10548 -0.00841 0.00413 -0.08658 -0.08524 3.09247 D11 3.07560 -0.00753 -0.00636 -0.07224 -0.08081 2.99479 D12 0.01147 -0.00384 0.00082 -0.02494 -0.02613 -0.01466 D13 1.36690 -0.00445 0.01383 0.00791 0.01659 1.38349 D14 -1.84508 -0.00784 0.00730 -0.03577 -0.03412 -1.87920 D15 2.45393 0.00002 0.00331 -0.03333 -0.02940 2.42453 D16 0.47005 0.00049 0.00300 -0.01763 -0.00988 0.46017 D17 -1.69592 -0.00372 0.00184 -0.07564 -0.07661 -1.77253 D18 1.73964 0.01061 0.01354 0.12083 0.13473 1.87437 D19 -1.51277 0.00559 0.00423 0.03766 0.04238 -1.47039 D20 -2.98163 0.00596 0.01345 0.11368 0.12502 -2.85661 D21 0.04915 0.00094 0.00413 0.03051 0.03267 0.08182 D22 -0.00921 -0.00638 -0.00077 -0.06793 -0.06715 -0.07636 D23 3.02157 -0.01140 -0.01009 -0.15110 -0.15951 2.86206 Item Value Threshold Converged? Maximum Force 0.031482 0.000450 NO RMS Force 0.008806 0.000300 NO Maximum Displacement 0.514641 0.001800 NO RMS Displacement 0.179844 0.001200 NO Predicted change in Energy=-1.952323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457989 0.896545 -0.070292 2 1 0 -3.020669 1.836769 0.267782 3 6 0 -4.915319 0.919689 -0.301319 4 1 0 -5.323395 1.849591 -0.697622 5 6 0 -5.688413 -0.143403 0.002315 6 1 0 -5.342272 -1.089150 0.264128 7 1 0 -6.762212 -0.122119 -0.120616 8 6 0 -2.737822 -0.239552 -0.122962 9 1 0 -3.130360 -1.183637 -0.485184 10 1 0 -1.670818 -0.266945 0.058703 11 6 0 -4.860937 -1.318262 1.668145 12 1 0 -5.415384 -2.236569 1.477496 13 1 0 -5.469811 -0.533659 2.128237 14 6 0 -3.506040 -1.306581 1.714813 15 1 0 -2.947699 -0.489444 2.147376 16 1 0 -2.906623 -2.179681 1.494776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090671 0.000000 3 C 1.475709 2.180507 0.000000 4 H 2.186682 2.496941 1.090092 0.000000 5 C 2.462022 3.332928 1.349086 2.143636 0.000000 6 H 2.757779 3.735085 2.130130 3.092171 1.040575 7 H 3.458048 4.241136 2.128152 2.508141 1.081023 8 C 1.346155 2.131618 2.473286 3.373417 2.954814 9 H 2.146308 3.114779 2.764754 3.749001 2.804171 10 H 2.136429 2.508271 3.473398 4.288714 4.019889 11 C 3.145758 3.911754 2.981639 3.980705 2.200000 12 H 4.005427 4.877515 3.657351 4.629936 2.575276 13 H 3.305517 3.883107 2.884862 3.699567 2.172472 14 C 2.835961 3.494301 3.317700 4.368529 3.008053 15 H 2.664473 2.991566 3.442861 4.382811 3.497505 16 H 3.495227 4.201237 4.106934 5.184827 3.756624 6 7 8 9 10 6 H 0.000000 7 H 1.760513 0.000000 8 C 2.766734 4.026104 0.000000 9 H 2.337295 3.801326 1.084706 0.000000 10 H 3.767996 5.096608 1.082704 1.807319 0.000000 11 C 1.501812 2.871458 2.979815 2.765836 3.724571 12 H 1.671579 2.973013 3.703901 3.190942 4.462529 13 H 1.949292 2.626215 3.552205 3.567278 4.334334 14 C 2.350215 3.921021 2.259674 2.235227 2.681713 15 H 3.104875 4.453002 2.293672 2.728671 2.458147 16 H 2.938730 4.659251 2.531733 2.227645 2.692226 11 12 13 14 15 11 C 0.000000 12 H 1.089517 0.000000 13 H 1.094538 1.823823 0.000000 14 C 1.355750 2.137005 2.150517 0.000000 15 H 2.139411 3.096878 2.522572 1.080078 0.000000 16 H 2.142765 2.509465 3.111365 1.081675 1.812312 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 -1.145656 -0.901604 -0.289009 2 1 0 -1.582016 -1.403886 -1.153223 3 6 0 -1.508617 0.519820 -0.129222 4 1 0 -2.521255 0.792612 -0.426626 5 6 0 -0.614682 1.423168 0.323409 6 1 0 0.315591 1.201752 0.733732 7 1 0 -0.855096 2.474164 0.402270 8 6 0 -0.221513 -1.500916 0.484889 9 1 0 0.208414 -1.044688 1.370105 10 1 0 0.060141 -2.539455 0.365074 11 6 0 1.451701 0.870372 -0.190865 12 1 0 1.949796 1.499169 0.546401 13 1 0 1.069149 1.431434 -1.049281 14 6 0 1.656569 -0.469168 -0.232350 15 1 0 1.390205 -1.070305 -1.089236 16 1 0 2.258257 -0.990827 0.499677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428091 3.5654372 2.2100228 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.0226413260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999830 0.001896 -0.010153 0.015280 Ang= 2.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146261659175 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0070 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 -0.008113891 -0.003851359 -0.001406452 2 1 -0.000026203 0.000200138 -0.003622819 3 6 0.006201853 -0.007829618 0.004690097 4 1 -0.000395397 -0.000178095 0.003527725 5 6 -0.019585580 0.056576180 -0.049901476 6 1 -0.004014332 -0.024297011 -0.042848817 7 1 -0.001369091 0.001623820 0.001954412 8 6 0.005712621 0.012855842 -0.019009509 9 1 0.000793578 0.001695719 -0.005939768 10 1 -0.000673290 0.000547601 0.000964296 11 6 0.033039910 -0.024931702 0.082156099 12 1 0.000118126 -0.000166049 -0.001444489 13 1 0.003457729 -0.002098534 0.004712308 14 6 -0.014592049 -0.011268428 0.025615321 15 1 0.000034134 -0.000016076 0.002615391 16 1 -0.000588117 0.001137572 -0.002062319 ------------------------------------------------------------------- Cartesian Forces: Max 0.082156099 RMS 0.019826172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051908693 RMS 0.011179686 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.79D-02 DEPred=-1.95D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 8.4853D-01 1.6410D+00 Trust test= 9.17D-01 RLast= 5.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.01173 0.01793 0.02111 0.02175 Eigenvalues --- 0.02450 0.02811 0.03017 0.03097 0.03524 Eigenvalues --- 0.05326 0.07137 0.08763 0.12139 0.12781 Eigenvalues --- 0.15277 0.15946 0.15976 0.15996 0.16000 Eigenvalues --- 0.16000 0.16004 0.16494 0.17606 0.21699 Eigenvalues --- 0.31026 0.34359 0.34380 0.35106 0.35762 Eigenvalues --- 0.35786 0.35787 0.35854 0.35967 0.35978 Eigenvalues --- 0.36432 0.46212 0.58559 0.60660 0.71967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.09194632D-02 EMin= 2.48241645D-03 Quartic linear search produced a step of 0.36433. Iteration 1 RMS(Cart)= 0.15614916 RMS(Int)= 0.02891117 Iteration 2 RMS(Cart)= 0.07637202 RMS(Int)= 0.00496326 Iteration 3 RMS(Cart)= 0.00317398 RMS(Int)= 0.00452720 Iteration 4 RMS(Cart)= 0.00002757 RMS(Int)= 0.00452720 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00452720 Iteration 1 RMS(Cart)= 0.00390184 RMS(Int)= 0.00086197 Iteration 2 RMS(Cart)= 0.00088885 RMS(Int)= 0.00093451 Iteration 3 RMS(Cart)= 0.00020210 RMS(Int)= 0.00096908 Iteration 4 RMS(Cart)= 0.00004592 RMS(Int)= 0.00097772 Iteration 5 RMS(Cart)= 0.00001043 RMS(Int)= 0.00097972 Iteration 6 RMS(Cart)= 0.00000237 RMS(Int)= 0.00098018 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00098028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06107 -0.00096 -0.00237 -0.00833 -0.01070 2.05037 R2 2.78869 -0.01275 0.01696 -0.00205 0.01434 2.80303 R3 2.54386 -0.00340 0.00541 0.00738 0.01266 2.55653 R4 2.05998 -0.00129 -0.00243 -0.00948 -0.01191 2.04807 R5 2.54940 -0.01205 0.01555 0.00891 0.02309 2.57250 R6 1.96640 0.02523 -0.00891 0.00325 0.00553 1.97194 R7 2.04284 0.00117 0.00052 0.00465 0.00517 2.04800 R8 4.15740 0.04870 0.00000 0.00000 0.00000 4.15740 R9 2.83801 0.05191 0.06219 0.33049 0.40710 3.24511 R10 2.04980 0.00022 0.00059 0.00209 0.00268 2.05248 R11 2.04601 -0.00052 0.00078 0.00029 0.00108 2.04709 R12 4.27017 0.02859 0.00000 0.00000 0.00000 4.27017 R13 2.05889 0.00033 0.00256 0.00693 0.00949 2.06838 R14 2.06838 -0.00145 0.00428 0.00563 0.00992 2.07830 R15 2.56200 -0.00529 0.00031 -0.00507 -0.00393 2.55807 R16 2.04105 0.00105 0.00164 0.00671 0.00835 2.04940 R17 2.04407 -0.00082 -0.00054 -0.00366 -0.00419 2.03988 A1 2.01637 0.00126 -0.00588 -0.00355 -0.00945 2.00692 A2 2.12370 0.00279 -0.01274 -0.00905 -0.02196 2.10174 A3 2.13581 -0.00393 0.01636 0.01128 0.02604 2.16185 A4 2.02637 0.00320 -0.00804 0.01177 0.00491 2.03128 A5 2.11568 -0.00513 0.01986 -0.00964 0.00517 2.12085 A6 2.14065 0.00194 -0.01191 -0.00331 -0.01361 2.12705 A7 2.19223 -0.00641 0.02473 -0.02466 -0.00488 2.18736 A8 2.12717 0.00206 -0.01338 0.01057 -0.00180 2.12537 A9 1.95727 0.00483 -0.01287 0.02450 0.01242 1.96970 A10 2.07201 -0.01592 -0.04475 -0.25766 -0.27547 1.79654 A11 2.15797 -0.00119 0.00066 -0.00783 -0.01156 2.14641 A12 2.14362 -0.00040 -0.00258 -0.00973 -0.01671 2.12691 A13 1.97213 0.00103 -0.00125 0.00170 -0.00416 1.96797 A14 1.37137 -0.00418 -0.00688 -0.03658 -0.04070 1.33066 A15 1.67632 0.00628 0.04819 0.13838 0.18815 1.86448 A16 1.92961 0.00126 0.01545 -0.00428 0.00640 1.93602 A17 1.97649 0.00146 0.00186 0.01607 0.01234 1.98883 A18 2.11982 0.00307 -0.01411 -0.00006 -0.01871 2.10111 A19 2.13565 -0.00542 -0.00245 -0.04774 -0.05922 2.07642 A20 2.13758 -0.00056 -0.00254 -0.00668 -0.01008 2.12750 A21 2.14106 0.00001 -0.00447 -0.00751 -0.01286 2.12820 A22 1.98851 0.00052 0.00288 0.01060 0.01258 2.00109 D1 0.61424 0.00100 -0.04511 -0.02494 -0.07137 0.54286 D2 -2.49504 0.00057 -0.02501 0.01529 -0.00936 -2.50441 D3 -2.65499 0.00238 -0.07397 -0.03716 -0.11400 -2.76900 D4 0.51892 0.00195 -0.05387 0.00308 -0.05200 0.46692 D5 -3.10409 0.00595 0.01177 0.12299 0.13374 -2.97035 D6 -0.12028 0.00143 -0.02962 -0.00828 -0.03778 -0.15806 D7 0.17288 0.00464 0.04211 0.13543 0.17742 0.35030 D8 -3.12649 0.00012 0.00072 0.00415 0.00589 -3.12060 D9 -0.18127 0.00752 -0.05098 0.04924 -0.00458 -0.18585 D10 3.09247 0.00235 -0.03106 -0.05783 -0.09165 3.00081 D11 2.99479 0.00705 -0.02944 0.09188 0.06047 3.05526 D12 -0.01466 0.00187 -0.00952 -0.01518 -0.02661 -0.04127 D13 1.38349 0.00425 0.00604 -0.02093 -0.02038 1.36311 D14 -1.87920 0.00891 -0.01243 0.07668 0.05914 -1.82006 D15 2.42453 0.00360 -0.01071 0.14883 0.13767 2.56220 D16 0.46017 0.00333 -0.00360 0.15775 0.16018 0.62035 D17 -1.77253 0.00552 -0.02791 0.13727 0.10473 -1.66780 D18 1.87437 0.00445 0.04909 0.09963 0.14766 2.02203 D19 -1.47039 0.00436 0.01544 0.07836 0.09287 -1.37752 D20 -2.85661 0.00119 0.04555 0.05211 0.09523 -2.76138 D21 0.08182 0.00110 0.01190 0.03084 0.04044 0.12226 D22 -0.07636 -0.00154 -0.02447 -0.05280 -0.07397 -0.15034 D23 2.86206 -0.00164 -0.05811 -0.07407 -0.12876 2.73330 Item Value Threshold Converged? Maximum Force 0.036373 0.000450 NO RMS Force 0.007884 0.000300 NO Maximum Displacement 0.618091 0.001800 NO RMS Displacement 0.213180 0.001200 NO Predicted change in Energy=-2.172910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.419205 0.766564 -0.044422 2 1 0 -2.948096 1.630254 0.413111 3 6 0 -4.885920 0.880021 -0.234287 4 1 0 -5.272802 1.876561 -0.412707 5 6 0 -5.708718 -0.193286 -0.078816 6 1 0 -5.395997 -1.183719 0.021921 7 1 0 -6.787636 -0.091513 -0.089252 8 6 0 -2.722079 -0.378752 -0.224671 9 1 0 -3.095930 -1.212200 -0.812264 10 1 0 -1.652872 -0.429616 -0.058265 11 6 0 -4.887037 -1.261365 1.660163 12 1 0 -5.289373 -2.260379 1.464941 13 1 0 -5.563552 -0.612042 2.234830 14 6 0 -3.550899 -1.069003 1.760962 15 1 0 -3.132668 -0.213082 2.279247 16 1 0 -2.842980 -1.854851 1.545285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085007 0.000000 3 C 1.483298 2.176496 0.000000 4 H 2.191700 2.479294 1.083791 0.000000 5 C 2.482814 3.344895 1.361307 2.141442 0.000000 6 H 2.777717 3.750159 2.141225 3.093444 1.043504 7 H 3.476296 4.237796 2.140429 2.504528 1.083757 8 C 1.352857 2.119895 2.503360 3.409983 2.995945 9 H 2.146997 3.098862 2.813452 3.799851 2.898758 10 H 2.133301 2.478481 3.492669 4.306737 4.062778 11 C 3.028636 3.698120 2.859104 3.780501 2.200000 12 H 3.864983 4.661003 3.593364 4.543139 2.613792 13 H 3.419616 3.897071 2.963440 3.645152 2.355714 14 C 2.577996 3.076696 3.092247 4.045508 2.967802 15 H 2.537962 2.629528 3.253709 4.024102 3.492404 16 H 3.119458 3.665900 3.849676 4.864278 3.689303 6 7 8 9 10 6 H 0.000000 7 H 1.772549 0.000000 8 C 2.803323 4.077940 0.000000 9 H 2.446832 3.925224 1.086125 0.000000 10 H 3.819174 5.145977 1.083274 1.806480 0.000000 11 C 1.717238 2.835715 3.003107 3.053421 3.755613 12 H 1.803573 3.060113 3.603652 3.330996 4.346952 13 H 2.291693 2.677814 3.765307 3.966627 4.537068 14 C 2.538073 3.854250 2.259674 2.617059 2.705718 15 H 3.340706 4.356989 2.542761 3.249158 2.775004 16 H 3.047778 4.619673 2.307862 2.456627 2.453370 11 12 13 14 15 11 C 0.000000 12 H 1.094539 0.000000 13 H 1.099789 1.839815 0.000000 14 C 1.353673 2.128215 2.117578 0.000000 15 H 2.135409 3.083163 2.463805 1.084498 0.000000 16 H 2.131571 2.481077 3.069456 1.079456 1.821545 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 -1.084665 -0.824488 -0.330473 2 1 0 -1.361816 -1.291406 -1.269843 3 6 0 -1.369512 0.628692 -0.245002 4 1 0 -2.226312 0.985272 -0.804778 5 6 0 -0.532600 1.480662 0.408360 6 1 0 0.262135 1.194288 1.020966 7 1 0 -0.665287 2.555428 0.365894 8 6 0 -0.355894 -1.504909 0.583935 9 1 0 -0.186211 -1.141993 1.593472 10 1 0 -0.151562 -2.563585 0.479361 11 6 0 1.483007 0.766209 -0.108249 12 1 0 2.043040 1.179903 0.736284 13 1 0 1.385064 1.455513 -0.959602 14 6 0 1.480454 -0.567354 -0.340697 15 1 0 1.248588 -0.978390 -1.317132 16 1 0 1.927625 -1.267905 0.348136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1694834 3.8185964 2.3487950 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1969541747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998986 -0.009807 0.019189 0.039521 Ang= -5.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130720024252 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0062 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 -0.016388158 -0.005843338 -0.006052936 2 1 0.000587618 0.004038457 -0.001921157 3 6 0.008089962 -0.018631849 0.004480639 4 1 -0.000043220 0.001110806 0.001176580 5 6 -0.004124433 0.051810634 -0.025496281 6 1 0.000977131 -0.023092032 -0.027157557 7 1 0.001019337 0.001165556 -0.000498469 8 6 0.001963542 0.018599809 -0.024782187 9 1 -0.001717795 -0.000616422 0.005834189 10 1 -0.001298756 -0.001247732 0.002972429 11 6 0.018930969 -0.019289466 0.070015179 12 1 -0.001116244 0.006934799 -0.006034063 13 1 0.000026799 -0.001800773 -0.009288014 14 6 -0.009367487 -0.012726455 0.021275590 15 1 0.000400885 -0.000459866 -0.003004081 16 1 0.002059850 0.000047872 -0.001519860 ------------------------------------------------------------------- Cartesian Forces: Max 0.070015179 RMS 0.016431901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039880689 RMS 0.009415094 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.55D-02 DEPred=-2.17D-02 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 1.4270D+00 2.1084D+00 Trust test= 7.15D-01 RLast= 7.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.01121 0.01862 0.02177 0.02413 Eigenvalues --- 0.02572 0.03071 0.03145 0.03537 0.03617 Eigenvalues --- 0.04485 0.07530 0.09181 0.11969 0.14366 Eigenvalues --- 0.15786 0.15926 0.15988 0.15998 0.16000 Eigenvalues --- 0.16001 0.16019 0.16595 0.21156 0.22488 Eigenvalues --- 0.32479 0.33918 0.34372 0.34404 0.35781 Eigenvalues --- 0.35787 0.35832 0.35847 0.35969 0.35989 Eigenvalues --- 0.36132 0.44656 0.58884 0.60080 0.69476 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.08006663D-02 EMin= 3.05225303D-03 Quartic linear search produced a step of 0.00312. Iteration 1 RMS(Cart)= 0.14240067 RMS(Int)= 0.01347538 Iteration 2 RMS(Cart)= 0.02159562 RMS(Int)= 0.00239771 Iteration 3 RMS(Cart)= 0.00023378 RMS(Int)= 0.00239272 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00239272 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00239272 Iteration 1 RMS(Cart)= 0.00198343 RMS(Int)= 0.00040159 Iteration 2 RMS(Cart)= 0.00039898 RMS(Int)= 0.00043244 Iteration 3 RMS(Cart)= 0.00008052 RMS(Int)= 0.00044539 Iteration 4 RMS(Cart)= 0.00001622 RMS(Int)= 0.00044824 Iteration 5 RMS(Cart)= 0.00000327 RMS(Int)= 0.00044882 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00044894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05037 0.00266 -0.00003 0.00101 0.00098 2.05135 R2 2.80303 -0.02630 0.00004 -0.07589 -0.07638 2.72665 R3 2.55653 -0.01372 0.00004 -0.01787 -0.01754 2.53899 R4 2.04807 0.00084 -0.00004 -0.00447 -0.00451 2.04356 R5 2.57250 -0.01875 0.00007 -0.03082 -0.03211 2.54039 R6 1.97194 0.02345 0.00002 0.05952 0.06348 2.03541 R7 2.04800 -0.00090 0.00002 0.00149 0.00151 2.04951 R8 4.15740 0.03988 0.00000 0.00000 0.00000 4.15740 R9 3.24511 0.01948 0.00127 0.29711 0.30414 3.54925 R10 2.05248 -0.00209 0.00001 -0.00367 -0.00366 2.04882 R11 2.04709 -0.00077 0.00000 -0.00210 -0.00210 2.04499 R12 4.27017 0.02394 0.00000 0.00000 0.00000 4.27017 R13 2.06838 -0.00484 0.00003 -0.00742 -0.00739 2.06099 R14 2.07830 -0.00593 0.00003 -0.01228 -0.01225 2.06605 R15 2.55807 0.00070 -0.00001 -0.00364 -0.00305 2.55502 R16 2.04940 -0.00164 0.00003 0.00085 0.00087 2.05028 R17 2.03988 0.00162 -0.00001 0.00110 0.00109 2.04097 A1 2.00692 0.00190 -0.00003 0.00486 0.00535 2.01227 A2 2.10174 0.00359 -0.00007 0.01264 0.01279 2.11452 A3 2.16185 -0.00586 0.00008 -0.02323 -0.02483 2.13702 A4 2.03128 -0.00299 0.00002 0.00196 0.00386 2.03514 A5 2.12085 0.00417 0.00002 -0.00345 -0.00767 2.11318 A6 2.12705 -0.00109 -0.00004 0.00215 0.00433 2.13138 A7 2.18736 0.01432 -0.00002 0.03583 0.03155 2.21890 A8 2.12537 -0.00857 -0.00001 -0.03160 -0.03026 2.09511 A9 1.96970 -0.00597 0.00004 -0.00687 -0.00610 1.96360 A10 1.79654 0.00493 -0.00086 -0.20137 -0.18810 1.60845 A11 2.14641 0.00035 -0.00004 0.00163 0.00085 2.14726 A12 2.12691 0.00130 -0.00005 0.00690 0.00610 2.13301 A13 1.96797 0.00037 -0.00001 0.01091 0.01013 1.97810 A14 1.33066 -0.00495 -0.00013 -0.06854 -0.06770 1.26297 A15 1.86448 -0.00497 0.00059 0.04868 0.05092 1.91539 A16 1.93602 -0.00076 0.00002 -0.03215 -0.03579 1.90023 A17 1.98883 -0.00177 0.00004 0.01223 0.01238 2.00121 A18 2.10111 -0.00116 -0.00006 0.00403 0.00283 2.10394 A19 2.07642 0.00721 -0.00018 0.00768 0.00773 2.08415 A20 2.12750 0.00091 -0.00003 0.00317 0.00285 2.13035 A21 2.12820 0.00113 -0.00004 0.00466 0.00433 2.13253 A22 2.00109 -0.00149 0.00004 0.00169 0.00144 2.00253 D1 0.54286 -0.00479 -0.00022 -0.13777 -0.13923 0.40363 D2 -2.50441 -0.00570 -0.00003 -0.14573 -0.14584 -2.65025 D3 -2.76900 -0.00689 -0.00036 -0.17450 -0.17714 -2.94613 D4 0.46692 -0.00780 -0.00016 -0.18247 -0.18374 0.28318 D5 -2.97035 -0.00612 0.00042 -0.04286 -0.04318 -3.01353 D6 -0.15806 0.00166 -0.00012 0.03341 0.03271 -0.12536 D7 0.35030 -0.00368 0.00055 -0.00326 -0.00212 0.34818 D8 -3.12060 0.00409 0.00002 0.07301 0.07376 -3.04684 D9 -0.18585 -0.00691 -0.00001 -0.08048 -0.08305 -0.26890 D10 3.00081 -0.00025 -0.00029 -0.00252 -0.00596 2.99485 D11 3.05526 -0.00779 0.00019 -0.08885 -0.08995 2.96530 D12 -0.04127 -0.00113 -0.00008 -0.01089 -0.01286 -0.05413 D13 1.36311 0.00438 -0.00006 0.10764 0.10261 1.46571 D14 -1.82006 -0.00189 0.00018 0.03504 0.02975 -1.79031 D15 2.56220 -0.00551 0.00043 -0.19477 -0.19574 2.36646 D16 0.62035 -0.00323 0.00050 -0.18489 -0.18339 0.43696 D17 -1.66780 -0.00820 0.00033 -0.20879 -0.20584 -1.87364 D18 2.02203 0.00026 0.00046 0.03073 0.03086 2.05290 D19 -1.37752 0.00269 0.00029 0.07669 0.07668 -1.30083 D20 -2.76138 -0.00654 0.00030 -0.06875 -0.06899 -2.83036 D21 0.12226 -0.00411 0.00013 -0.02279 -0.02317 0.09909 D22 -0.15034 0.00195 -0.00023 -0.01490 -0.01432 -0.16465 D23 2.73330 0.00438 -0.00040 0.03106 0.03150 2.76480 Item Value Threshold Converged? Maximum Force 0.026382 0.000450 NO RMS Force 0.006915 0.000300 NO Maximum Displacement 0.395749 0.001800 NO RMS Displacement 0.140735 0.001200 NO Predicted change in Energy=-1.514887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.467851 0.838692 -0.094653 2 1 0 -3.003457 1.750169 0.268548 3 6 0 -4.903057 0.891103 -0.233711 4 1 0 -5.342928 1.872238 -0.349157 5 6 0 -5.652348 -0.219105 -0.118871 6 1 0 -5.311061 -1.240171 -0.151750 7 1 0 -6.733886 -0.143609 -0.089907 8 6 0 -2.778483 -0.312419 -0.164713 9 1 0 -3.172624 -1.210038 -0.627741 10 1 0 -1.714149 -0.359881 0.025074 11 6 0 -4.855173 -1.221033 1.670165 12 1 0 -5.375862 -2.158126 1.469643 13 1 0 -5.453234 -0.469613 2.192668 14 6 0 -3.508162 -1.194026 1.783740 15 1 0 -2.986204 -0.366317 2.252353 16 1 0 -2.897283 -2.064273 1.594090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085527 0.000000 3 C 1.442879 2.144467 0.000000 4 H 2.156131 2.422723 1.081407 0.000000 5 C 2.427251 3.323366 1.344317 2.126615 0.000000 6 H 2.778912 3.800503 2.171523 3.118826 1.077095 7 H 3.410560 4.198927 2.107900 2.462847 1.084556 8 C 1.343575 2.119575 2.442752 3.373888 2.875745 9 H 2.137437 3.097544 2.750355 3.779981 2.718442 10 H 2.127530 2.484735 3.435268 4.276732 3.943342 11 C 3.046590 3.771131 2.843969 3.726110 2.200000 12 H 3.881809 4.727125 3.524593 4.421873 2.521829 13 H 3.299279 3.825059 2.835764 3.457934 2.333583 14 C 2.768019 3.349451 3.219255 4.161441 3.027859 15 H 2.681878 2.900913 3.381708 4.163308 3.571092 16 H 3.406553 4.039592 4.012260 5.025287 3.732193 6 7 8 9 10 6 H 0.000000 7 H 1.797416 0.000000 8 C 2.697192 3.959710 0.000000 9 H 2.190979 3.756211 1.084187 0.000000 10 H 3.707284 5.025709 1.082164 1.809995 0.000000 11 C 1.878184 2.790745 2.916333 2.848063 3.648827 12 H 1.864338 2.886989 3.581079 3.186243 4.327656 13 H 2.471895 2.637517 3.568787 3.701907 4.323339 14 C 2.645504 3.875464 2.259674 2.434765 2.647109 15 H 3.456630 4.425031 2.426574 3.006918 2.564944 16 H 3.090861 4.609156 2.485255 2.396259 2.601263 11 12 13 14 15 11 C 0.000000 12 H 1.090628 0.000000 13 H 1.093306 1.838431 0.000000 14 C 1.352060 2.125194 2.115491 0.000000 15 H 2.136007 3.087665 2.469912 1.084961 0.000000 16 H 2.133114 2.483475 3.071501 1.080032 1.823258 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 -1.019124 -0.984056 -0.294331 2 1 0 -1.321426 -1.537657 -1.177794 3 6 0 -1.471621 0.384950 -0.239837 4 1 0 -2.345428 0.629970 -0.827942 5 6 0 -0.773700 1.320437 0.427215 6 1 0 0.007605 1.156360 1.150246 7 1 0 -1.051255 2.365719 0.345902 8 6 0 -0.091801 -1.470707 0.547354 9 1 0 0.149973 -1.002645 1.494943 10 1 0 0.307579 -2.471698 0.449417 11 6 0 1.309450 0.977813 -0.191728 12 1 0 1.725630 1.614625 0.589766 13 1 0 0.988251 1.510120 -1.091060 14 6 0 1.668650 -0.322500 -0.282442 15 1 0 1.509069 -0.902413 -1.185424 16 1 0 2.298878 -0.798000 0.454567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4249477 3.6618374 2.3374653 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4483434645 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996233 0.010541 -0.006317 -0.085846 Ang= 9.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117273795864 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0056 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 0.001461145 0.003883642 0.003743533 2 1 0.003185621 0.004053687 -0.002694045 3 6 0.001384604 -0.001080810 -0.002871388 4 1 -0.003026010 0.003907443 0.001761078 5 6 -0.019205469 0.012567523 -0.019392737 6 1 0.000137326 -0.003388045 -0.017803710 7 1 -0.000601897 -0.001790360 0.000095608 8 6 0.013495809 0.001699818 -0.018832957 9 1 0.000100310 -0.000511719 0.000833175 10 1 0.000094837 -0.000603621 0.000594969 11 6 0.010566559 -0.016666280 0.054982780 12 1 -0.000719532 0.004827497 -0.004008451 13 1 -0.001269934 -0.000991034 -0.006659196 14 6 -0.007400759 -0.005371465 0.013456563 15 1 0.000091406 -0.001730583 -0.000590819 16 1 0.001705987 0.001194308 -0.002614405 ------------------------------------------------------------------- Cartesian Forces: Max 0.054982780 RMS 0.010857816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023644950 RMS 0.005790623 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.34D-02 DEPred=-1.51D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 2.4000D+00 1.9430D+00 Trust test= 8.88D-01 RLast= 6.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.01170 0.01904 0.02176 0.02335 Eigenvalues --- 0.02469 0.03002 0.03096 0.03304 0.03703 Eigenvalues --- 0.04671 0.07130 0.09582 0.11688 0.13717 Eigenvalues --- 0.15644 0.15860 0.15968 0.15990 0.15998 Eigenvalues --- 0.16000 0.16019 0.16387 0.21513 0.23908 Eigenvalues --- 0.32620 0.33288 0.34389 0.35169 0.35762 Eigenvalues --- 0.35786 0.35810 0.35859 0.35962 0.35993 Eigenvalues --- 0.36310 0.46049 0.59658 0.60612 0.76442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.23521920D-02 EMin= 4.11635035D-03 Quartic linear search produced a step of 0.31739. Iteration 1 RMS(Cart)= 0.16530640 RMS(Int)= 0.02119465 Iteration 2 RMS(Cart)= 0.02564456 RMS(Int)= 0.00362131 Iteration 3 RMS(Cart)= 0.00074358 RMS(Int)= 0.00359931 Iteration 4 RMS(Cart)= 0.00000612 RMS(Int)= 0.00359931 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00359931 Iteration 1 RMS(Cart)= 0.00191127 RMS(Int)= 0.00036360 Iteration 2 RMS(Cart)= 0.00033319 RMS(Int)= 0.00038879 Iteration 3 RMS(Cart)= 0.00006068 RMS(Int)= 0.00039824 Iteration 4 RMS(Cart)= 0.00001104 RMS(Int)= 0.00040010 Iteration 5 RMS(Cart)= 0.00000201 RMS(Int)= 0.00040044 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00040050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05135 0.00387 0.00031 0.01268 0.01299 2.06434 R2 2.72665 0.01188 -0.02424 0.01686 -0.00899 2.71766 R3 2.53899 0.00990 -0.00557 0.01308 0.00813 2.54712 R4 2.04356 0.00459 -0.00143 0.01288 0.01145 2.05501 R5 2.54039 0.00865 -0.01019 0.01079 -0.00186 2.53853 R6 2.03541 0.00368 0.02015 0.02933 0.05222 2.08764 R7 2.04951 0.00048 0.00048 0.00206 0.00254 2.05205 R8 4.15740 0.02364 0.00000 0.00000 0.00000 4.15740 R9 3.54925 0.01776 0.09653 0.20032 0.30054 3.84979 R10 2.04882 0.00003 -0.00116 -0.00200 -0.00316 2.04566 R11 2.04499 0.00022 -0.00067 -0.00020 -0.00087 2.04413 R12 4.27017 0.02000 0.00000 0.00000 0.00000 4.27017 R13 2.06099 -0.00307 -0.00235 -0.01327 -0.01561 2.04537 R14 2.06605 -0.00317 -0.00389 -0.01541 -0.01930 2.04675 R15 2.55502 0.00030 -0.00097 -0.00755 -0.00681 2.54821 R16 2.05028 -0.00153 0.00028 -0.00328 -0.00301 2.04727 R17 2.04097 0.00046 0.00035 0.00178 0.00213 2.04309 A1 2.01227 -0.00040 0.00170 0.00035 0.00400 2.01628 A2 2.11452 -0.00253 0.00406 -0.01462 -0.00903 2.10550 A3 2.13702 0.00329 -0.00788 0.01801 0.00600 2.14302 A4 2.03514 -0.00210 0.00123 -0.01393 -0.00930 2.02584 A5 2.11318 0.00637 -0.00243 0.04285 0.03282 2.14601 A6 2.13138 -0.00421 0.00137 -0.02714 -0.02199 2.10939 A7 2.21890 -0.00403 0.01001 -0.00757 -0.00418 2.21472 A8 2.09511 0.00369 -0.00960 0.00724 -0.00159 2.09352 A9 1.96360 0.00019 -0.00194 -0.00955 -0.01275 1.95085 A10 1.60845 0.00359 -0.05970 -0.10943 -0.15583 1.45262 A11 2.14726 0.00047 0.00027 0.00544 0.00450 2.15176 A12 2.13301 0.00042 0.00194 0.00621 0.00694 2.13995 A13 1.97810 -0.00060 0.00322 0.00064 0.00263 1.98073 A14 1.26297 -0.00120 -0.02149 -0.04827 -0.06451 1.19846 A15 1.91539 0.00068 0.01616 0.01611 0.03543 1.95082 A16 1.90023 -0.00899 -0.01136 -0.11974 -0.13414 1.76609 A17 2.00121 -0.00251 0.00393 -0.00270 -0.00292 1.99829 A18 2.10394 0.00274 0.00090 0.03573 0.02749 2.13143 A19 2.08415 0.00415 0.00245 0.03952 0.03779 2.12194 A20 2.13035 0.00043 0.00091 0.00492 0.00536 2.13571 A21 2.13253 0.00148 0.00137 0.01131 0.01222 2.14475 A22 2.00253 -0.00158 0.00046 -0.01003 -0.01004 1.99249 D1 0.40363 -0.00289 -0.04419 -0.18260 -0.22861 0.17502 D2 -2.65025 -0.00342 -0.04629 -0.20350 -0.24969 -2.89994 D3 -2.94613 -0.00130 -0.05622 -0.16472 -0.22447 3.11258 D4 0.28318 -0.00183 -0.05832 -0.18561 -0.24555 0.03762 D5 -3.01353 0.00021 -0.01370 -0.02366 -0.03841 -3.05194 D6 -0.12536 0.00162 0.01038 0.03820 0.04768 -0.07767 D7 0.34818 -0.00177 -0.00067 -0.04461 -0.04439 0.30379 D8 -3.04684 -0.00036 0.02341 0.01724 0.04171 -3.00513 D9 -0.26890 -0.00027 -0.02636 -0.08139 -0.11208 -0.38099 D10 2.99485 0.00143 -0.00189 0.02703 0.01994 3.01479 D11 2.96530 -0.00098 -0.02855 -0.10440 -0.13497 2.83034 D12 -0.05413 0.00072 -0.00408 0.00403 -0.00295 -0.05708 D13 1.46571 0.00351 0.03257 0.20177 0.22441 1.69012 D14 -1.79031 0.00216 0.00944 0.10120 0.10202 -1.68829 D15 2.36646 -0.00076 -0.06213 0.14574 0.07883 2.44530 D16 0.43696 0.00241 -0.05820 0.16471 0.10835 0.54531 D17 -1.87364 0.00355 -0.06533 0.19520 0.13551 -1.73813 D18 2.05290 0.00055 0.00980 0.03508 0.04550 2.09839 D19 -1.30083 0.00228 0.02434 0.07046 0.09545 -1.20538 D20 -2.83036 -0.00506 -0.02190 -0.07809 -0.10269 -2.93306 D21 0.09909 -0.00333 -0.00735 -0.04272 -0.05273 0.04635 D22 -0.16465 0.00470 -0.00454 0.09379 0.09127 -0.07338 D23 2.76480 0.00643 0.01000 0.12916 0.14123 2.90603 Item Value Threshold Converged? Maximum Force 0.012493 0.000450 NO RMS Force 0.004036 0.000300 NO Maximum Displacement 0.659078 0.001800 NO RMS Displacement 0.179455 0.001200 NO Predicted change in Energy=-9.891929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.405643 0.848917 -0.203487 2 1 0 -2.904293 1.811618 -0.080221 3 6 0 -4.842986 0.891678 -0.183121 4 1 0 -5.292242 1.881387 -0.218159 5 6 0 -5.604951 -0.206566 -0.049662 6 1 0 -5.311526 -1.248297 -0.271307 7 1 0 -6.678889 -0.109048 0.078098 8 6 0 -2.708616 -0.302555 -0.132511 9 1 0 -3.144703 -1.274000 -0.327358 10 1 0 -1.632643 -0.326928 -0.024012 11 6 0 -4.946888 -1.317070 1.731835 12 1 0 -5.402218 -2.234857 1.382756 13 1 0 -5.613943 -0.666663 2.284193 14 6 0 -3.609660 -1.145789 1.760425 15 1 0 -3.142066 -0.316745 2.277854 16 1 0 -2.914495 -1.891490 1.400456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092401 0.000000 3 C 1.438123 2.148350 0.000000 4 H 2.150690 2.392947 1.087466 0.000000 5 C 2.444312 3.371581 1.343333 2.117953 0.000000 6 H 2.834659 3.897994 2.192441 3.130194 1.104730 7 H 3.422152 4.238112 2.107185 2.443847 1.085898 8 C 1.347877 2.123854 2.446280 3.384089 2.899109 9 H 2.142477 3.104821 2.755926 3.818418 2.696174 10 H 2.135030 2.488701 3.437531 4.278670 3.974215 11 C 3.288223 4.152642 2.925136 3.761897 2.200000 12 H 4.001517 4.975328 3.541177 4.417973 2.491362 13 H 3.655424 4.367440 3.018351 3.585779 2.378792 14 C 2.806675 3.554121 3.074042 3.988693 2.853023 15 H 2.754141 3.185433 3.226424 3.960445 3.390468 16 H 3.213050 3.988173 3.738023 4.744280 3.490038 6 7 8 9 10 6 H 0.000000 7 H 1.813741 0.000000 8 C 2.772873 3.980561 0.000000 9 H 2.167700 3.743258 1.082516 0.000000 10 H 3.800560 5.051980 1.081705 1.809776 0.000000 11 C 2.037221 2.682162 3.084621 2.736787 3.879124 12 H 1.928069 2.801979 3.644902 2.990671 4.452964 13 H 2.638245 2.512350 3.796572 3.645025 4.614541 14 C 2.652318 3.650373 2.259674 2.142770 2.786279 15 H 3.474560 4.170274 2.449069 2.775513 2.752644 16 H 2.992365 4.369943 2.217450 1.849225 2.473886 11 12 13 14 15 11 C 0.000000 12 H 1.082365 0.000000 13 H 1.083094 1.821167 0.000000 14 C 1.348456 2.131189 2.126275 0.000000 15 H 2.134519 3.096553 2.496529 1.083370 0.000000 16 H 2.137848 2.511370 3.093253 1.081158 1.816985 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 -1.492335 -0.291791 -0.225571 2 1 0 -2.247690 -0.533685 -0.976748 3 6 0 -1.022908 1.067533 -0.234175 4 1 0 -1.576775 1.760475 -0.863179 5 6 0 0.078320 1.464557 0.424772 6 1 0 0.556633 0.958447 1.282383 7 1 0 0.455764 2.473924 0.291015 8 6 0 -0.887560 -1.268372 0.479630 9 1 0 -0.194010 -1.075128 1.288015 10 1 0 -1.165102 -2.309967 0.389437 11 6 0 1.761900 0.175367 -0.161357 12 1 0 2.326273 0.433443 0.725432 13 1 0 1.891588 0.859407 -0.991033 14 6 0 1.209844 -1.043218 -0.330515 15 1 0 0.810260 -1.371851 -1.282368 16 1 0 1.259485 -1.819525 0.420342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4891635 3.5834508 2.2879638 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2455397135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960791 -0.015847 -0.005759 0.276760 Ang= -32.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114774748150 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0055 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 0.008379546 0.001103132 0.006903376 2 1 0.001263663 0.000391550 -0.003245539 3 6 -0.001309836 0.002166180 -0.004982468 4 1 -0.001511427 0.002338455 0.003576250 5 6 -0.018651798 -0.003165549 -0.023771489 6 1 -0.000739942 0.011752424 -0.006604119 7 1 -0.000058572 -0.001598132 0.000485198 8 6 0.007930698 0.009221754 -0.021438432 9 1 0.001754142 -0.000764637 -0.009224098 10 1 -0.000453761 0.000386013 0.000410357 11 6 0.011954363 -0.008370157 0.028229756 12 1 -0.001152921 0.000286220 -0.000566199 13 1 -0.001543303 0.000740214 -0.001335305 14 6 -0.005382816 -0.009792570 0.026272909 15 1 -0.000520203 -0.000163289 -0.000002393 16 1 0.000042167 -0.004531607 0.005292196 ------------------------------------------------------------------- Cartesian Forces: Max 0.028229756 RMS 0.008977212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031740434 RMS 0.006963230 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.50D-03 DEPred=-9.89D-03 R= 2.53D-01 Trust test= 2.53D-01 RLast= 7.48D-01 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00553 0.01564 0.01936 0.02118 0.02451 Eigenvalues --- 0.02595 0.03038 0.03188 0.03527 0.03892 Eigenvalues --- 0.06194 0.06794 0.11350 0.11877 0.13353 Eigenvalues --- 0.14896 0.15834 0.15963 0.15988 0.15998 Eigenvalues --- 0.16003 0.16151 0.16221 0.21476 0.23414 Eigenvalues --- 0.33174 0.33683 0.34395 0.35507 0.35696 Eigenvalues --- 0.35794 0.35813 0.35845 0.35983 0.35988 Eigenvalues --- 0.36414 0.46462 0.59490 0.60339 0.74717 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.06657762D-02 EMin= 5.52504342D-03 Quartic linear search produced a step of -0.38472. Iteration 1 RMS(Cart)= 0.13036478 RMS(Int)= 0.01952363 Iteration 2 RMS(Cart)= 0.04294965 RMS(Int)= 0.00196002 Iteration 3 RMS(Cart)= 0.00139618 RMS(Int)= 0.00182574 Iteration 4 RMS(Cart)= 0.00001480 RMS(Int)= 0.00182574 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00182574 Iteration 1 RMS(Cart)= 0.00052335 RMS(Int)= 0.00006423 Iteration 2 RMS(Cart)= 0.00002959 RMS(Int)= 0.00006576 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00006605 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00006610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06434 0.00056 -0.00500 0.01613 0.01113 2.07547 R2 2.71766 0.00626 0.00346 0.02326 0.02592 2.74358 R3 2.54712 0.00060 -0.00313 0.02610 0.02330 2.57042 R4 2.05501 0.00264 -0.00440 0.01958 0.01518 2.07019 R5 2.53853 0.00452 0.00072 0.01522 0.01462 2.55315 R6 2.08764 -0.00868 -0.02009 0.00185 -0.01840 2.06923 R7 2.05205 -0.00003 -0.00098 0.00365 0.00267 2.05473 R8 4.15740 0.01560 0.00000 0.00000 0.00000 4.15740 R9 3.84979 0.02046 -0.11562 0.38240 0.26421 4.11400 R10 2.04566 0.00164 0.00122 0.00268 0.00389 2.04955 R11 2.04413 -0.00042 0.00033 0.00053 0.00086 2.04499 R12 4.27017 0.03174 0.00000 0.00000 0.00000 4.27017 R13 2.04537 0.00042 0.00601 -0.01159 -0.00558 2.03979 R14 2.04675 0.00071 0.00742 -0.01192 -0.00449 2.04226 R15 2.54821 0.00651 0.00262 0.01858 0.02196 2.57017 R16 2.04727 -0.00035 0.00116 -0.00664 -0.00548 2.04179 R17 2.04309 0.00139 -0.00082 0.00396 0.00314 2.04624 A1 2.01628 0.00271 -0.00154 0.02251 0.02158 2.03786 A2 2.10550 0.00301 0.00347 0.00364 0.00749 2.11298 A3 2.14302 -0.00522 -0.00231 -0.01592 -0.02066 2.12236 A4 2.02584 0.00469 0.00358 0.01992 0.02494 2.05078 A5 2.14601 -0.00760 -0.01263 -0.01558 -0.03263 2.11338 A6 2.10939 0.00269 0.00846 -0.00649 0.00394 2.11333 A7 2.21472 -0.00256 0.00161 -0.04845 -0.04850 2.16622 A8 2.09352 0.00353 0.00061 0.03996 0.04297 2.13649 A9 1.95085 0.00053 0.00491 0.00733 0.01340 1.96425 A10 1.45262 0.00067 0.05995 -0.17305 -0.11431 1.33831 A11 2.15176 0.00022 -0.00173 0.00213 0.00004 2.15180 A12 2.13995 -0.00098 -0.00267 -0.00201 -0.00503 2.13492 A13 1.98073 -0.00021 -0.00101 -0.00561 -0.00699 1.97373 A14 1.19846 -0.00399 0.02482 -0.09658 -0.07112 1.12735 A15 1.95082 -0.01048 -0.01363 0.02094 0.00883 1.95965 A16 1.76609 0.01538 0.05161 -0.03801 0.00848 1.77458 A17 1.99829 -0.00047 0.00112 -0.01686 -0.01459 1.98369 A18 2.13143 -0.00129 -0.01057 0.02162 0.01391 2.14534 A19 2.12194 0.00077 -0.01454 0.02455 0.01169 2.13363 A20 2.13571 0.00022 -0.00206 -0.00080 -0.00304 2.13267 A21 2.14475 -0.00180 -0.00470 0.00437 -0.00052 2.14424 A22 1.99249 0.00107 0.00386 -0.00734 -0.00366 1.98883 D1 0.17502 0.00135 0.08795 -0.14466 -0.05829 0.11673 D2 -2.89994 0.00501 0.09606 -0.10785 -0.01165 -2.91159 D3 3.11258 0.00454 0.08636 -0.08782 -0.00413 3.10845 D4 0.03762 0.00819 0.09447 -0.05101 0.04251 0.08013 D5 -3.05194 0.00954 0.01478 0.11079 0.12481 -2.92714 D6 -0.07767 0.00202 -0.01835 0.06784 0.04880 -0.02887 D7 0.30379 0.00630 0.01708 0.04918 0.06694 0.37073 D8 -3.00513 -0.00122 -0.01605 0.00623 -0.00906 -3.01419 D9 -0.38099 0.00630 0.04312 -0.01608 0.02400 -0.35698 D10 3.01479 -0.00161 -0.00767 -0.01208 -0.02310 2.99169 D11 2.83034 0.01008 0.05192 0.02150 0.07161 2.90195 D12 -0.05708 0.00217 0.00113 0.02550 0.02451 -0.03257 D13 1.69012 -0.00648 -0.08633 -0.00214 -0.09431 1.59581 D14 -1.68829 0.00131 -0.03925 -0.00100 -0.04654 -1.73483 D15 2.44530 -0.00278 -0.03033 -0.26462 -0.29335 2.15195 D16 0.54531 -0.00400 -0.04168 -0.21221 -0.25364 0.29167 D17 -1.73813 -0.00935 -0.05213 -0.22869 -0.27991 -2.01803 D18 2.09839 -0.00143 -0.01750 0.09031 0.07249 2.17088 D19 -1.20538 -0.00537 -0.03672 0.05994 0.02292 -1.18246 D20 -2.93306 0.00303 0.03951 -0.04636 -0.00706 -2.94012 D21 0.04635 -0.00091 0.02029 -0.07673 -0.05664 -0.01028 D22 -0.07338 -0.00137 -0.03511 0.07935 0.04474 -0.02864 D23 2.90603 -0.00531 -0.05433 0.04898 -0.00483 2.90120 Item Value Threshold Converged? Maximum Force 0.017073 0.000450 NO RMS Force 0.005288 0.000300 NO Maximum Displacement 0.528375 0.001800 NO RMS Displacement 0.168564 0.001200 NO Predicted change in Energy=-9.449969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457777 0.841151 -0.115947 2 1 0 -2.955142 1.795749 0.089826 3 6 0 -4.908758 0.862740 -0.160976 4 1 0 -5.402286 1.838882 -0.100213 5 6 0 -5.624406 -0.283078 -0.142753 6 1 0 -5.220063 -1.264067 -0.413254 7 1 0 -6.706639 -0.292679 -0.038204 8 6 0 -2.761002 -0.326635 -0.146692 9 1 0 -3.170899 -1.254471 -0.530630 10 1 0 -1.689790 -0.365333 0.001893 11 6 0 -4.885618 -1.158799 1.735360 12 1 0 -5.464658 -2.004859 1.397685 13 1 0 -5.478735 -0.387059 2.205018 14 6 0 -3.527319 -1.172611 1.803490 15 1 0 -2.968397 -0.398313 2.308942 16 1 0 -2.934274 -2.037028 1.532234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098291 0.000000 3 C 1.451840 2.179455 0.000000 4 H 2.185596 2.454891 1.095498 0.000000 5 C 2.441084 3.391251 1.351067 2.133978 0.000000 6 H 2.761519 3.839978 2.164223 3.124019 1.094991 7 H 3.441906 4.295539 2.140664 2.499747 1.087314 8 C 1.360208 2.144329 2.455132 3.415846 2.863738 9 H 2.155433 3.120153 2.763942 3.838382 2.667161 10 H 2.143658 2.505818 3.449122 4.318752 3.938133 11 C 3.076664 3.894081 2.771866 3.552797 2.200000 12 H 3.797161 4.738438 3.310827 4.125765 2.315815 13 H 3.313555 3.950596 2.735836 3.205425 2.354582 14 C 2.782860 3.474937 3.148039 4.026000 2.996148 15 H 2.766921 3.120666 3.384634 4.090585 3.616417 16 H 3.357748 4.095260 3.895408 4.876336 3.621979 6 7 8 9 10 6 H 0.000000 7 H 1.814984 0.000000 8 C 2.645150 3.947275 0.000000 9 H 2.052546 3.697159 1.084575 0.000000 10 H 3.666456 5.017536 1.082160 1.807714 0.000000 11 C 2.177034 2.685481 2.957805 2.843259 3.721265 12 H 1.971826 2.556532 3.537131 3.089144 4.345793 13 H 2.773338 2.559043 3.594477 3.682700 4.382960 14 C 2.790645 3.778120 2.259674 2.362595 2.697029 15 H 3.637291 4.415281 2.465418 2.972740 2.637878 16 H 3.099552 4.442946 2.402969 2.218962 2.585585 11 12 13 14 15 11 C 0.000000 12 H 1.079412 0.000000 13 H 1.080717 1.808110 0.000000 14 C 1.360076 2.147230 2.141574 0.000000 15 H 2.140811 3.105270 2.512514 1.080469 0.000000 16 H 2.149486 2.534163 3.106336 1.082821 1.813789 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 -1.149438 -0.866093 -0.302823 2 1 0 -1.632700 -1.425333 -1.115197 3 6 0 -1.351390 0.571561 -0.288577 4 1 0 -2.057248 0.990455 -1.014117 5 6 0 -0.599343 1.373931 0.496287 6 1 0 -0.045096 1.028728 1.375292 7 1 0 -0.635829 2.458349 0.425881 8 6 0 -0.264511 -1.469898 0.535324 9 1 0 0.086010 -1.018002 1.456860 10 1 0 -0.019185 -2.521047 0.458050 11 6 0 1.406437 0.845342 -0.236818 12 1 0 1.712710 1.462410 0.594179 13 1 0 1.119176 1.409165 -1.112908 14 6 0 1.608956 -0.499079 -0.273229 15 1 0 1.468039 -1.078251 -1.174404 16 1 0 2.099862 -1.041060 0.525375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3176419 3.7162741 2.3717085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3146695958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975499 0.012284 0.010236 -0.219423 Ang= 25.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108139384220 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0052 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 0.001954347 -0.004966916 -0.000080163 2 1 -0.002210614 -0.004131108 -0.001367719 3 6 0.004717310 0.001762289 -0.002327544 4 1 0.002410198 -0.002679360 0.001523983 5 6 -0.009798316 0.004687621 -0.020410394 6 1 -0.001777506 0.005367879 -0.004277494 7 1 0.002651337 0.000890522 -0.001018989 8 6 0.003083014 0.016658370 -0.015978197 9 1 -0.000213140 0.000828908 0.000229360 10 1 -0.000820991 0.000658367 0.000174021 11 6 0.018235362 -0.009551733 0.024810732 12 1 0.000707010 -0.003682760 0.002627975 13 1 0.000408229 0.001023519 0.001744087 14 6 -0.018039678 -0.007639985 0.013695495 15 1 -0.000080000 0.000449411 0.000087251 16 1 -0.001226561 0.000324976 0.000567598 ------------------------------------------------------------------- Cartesian Forces: Max 0.024810732 RMS 0.007738446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021681065 RMS 0.004947992 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.64D-03 DEPred=-9.45D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 3.2677D+00 1.8591D+00 Trust test= 7.02D-01 RLast= 6.20D-01 DXMaxT set to 1.94D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00857 0.01648 0.01922 0.02109 0.02453 Eigenvalues --- 0.02625 0.03085 0.03192 0.03497 0.04109 Eigenvalues --- 0.05847 0.07193 0.10210 0.11943 0.12827 Eigenvalues --- 0.15198 0.15908 0.15952 0.15982 0.15989 Eigenvalues --- 0.16001 0.16033 0.16384 0.21546 0.23111 Eigenvalues --- 0.32704 0.33972 0.34376 0.35449 0.35703 Eigenvalues --- 0.35789 0.35822 0.35852 0.35922 0.35990 Eigenvalues --- 0.37046 0.45972 0.59647 0.63842 0.74832 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.83250659D-03 EMin= 8.57264466D-03 Quartic linear search produced a step of -0.09524. Iteration 1 RMS(Cart)= 0.03051980 RMS(Int)= 0.00053344 Iteration 2 RMS(Cart)= 0.00074980 RMS(Int)= 0.00022970 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022970 Iteration 1 RMS(Cart)= 0.00006733 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07547 -0.00486 -0.00106 -0.01038 -0.01144 2.06403 R2 2.74358 -0.00483 -0.00247 -0.01472 -0.01707 2.72651 R3 2.57042 -0.01169 -0.00222 -0.01531 -0.01758 2.55284 R4 2.07019 -0.00339 -0.00145 -0.00593 -0.00738 2.06282 R5 2.55315 0.00198 -0.00139 0.00333 0.00211 2.55526 R6 2.06923 -0.00386 0.00175 -0.01235 -0.01063 2.05860 R7 2.05473 -0.00274 -0.00025 -0.00611 -0.00636 2.04837 R8 4.15740 0.02168 0.00000 0.00000 0.00000 4.15740 R9 4.11400 0.00789 -0.02516 0.12052 0.09551 4.20951 R10 2.04955 -0.00071 -0.00037 -0.00112 -0.00149 2.04806 R11 2.04499 -0.00081 -0.00008 -0.00225 -0.00233 2.04266 R12 4.27017 0.01942 0.00000 0.00000 0.00000 4.27017 R13 2.03979 0.00169 0.00053 0.00232 0.00285 2.04265 R14 2.04226 0.00126 0.00043 0.00094 0.00137 2.04363 R15 2.57017 -0.01287 -0.00209 -0.01544 -0.01764 2.55253 R16 2.04179 0.00032 0.00052 -0.00001 0.00051 2.04230 R17 2.04624 -0.00107 -0.00030 -0.00161 -0.00191 2.04433 A1 2.03786 -0.00156 -0.00206 0.00027 -0.00189 2.03597 A2 2.11298 -0.00158 -0.00071 -0.00200 -0.00279 2.11019 A3 2.12236 0.00313 0.00197 0.00139 0.00367 2.12603 A4 2.05078 -0.00385 -0.00238 -0.01109 -0.01386 2.03692 A5 2.11338 0.00564 0.00311 0.01085 0.01431 2.12769 A6 2.11333 -0.00182 -0.00038 -0.00414 -0.00500 2.10833 A7 2.16622 0.00109 0.00462 0.00050 0.00526 2.17148 A8 2.13649 -0.00153 -0.00409 -0.00442 -0.00883 2.12766 A9 1.96425 0.00023 -0.00128 -0.00044 -0.00187 1.96238 A10 1.33831 0.00794 0.01089 -0.05125 -0.04057 1.29774 A11 2.15180 -0.00027 0.00000 -0.00239 -0.00236 2.14944 A12 2.13492 -0.00055 0.00048 -0.00502 -0.00450 2.13042 A13 1.97373 0.00082 0.00067 0.00314 0.00385 1.97758 A14 1.12735 0.00492 0.00677 0.01674 0.02326 1.15060 A15 1.95965 0.00236 -0.00084 0.01508 0.01403 1.97367 A16 1.77458 -0.00518 -0.00081 -0.01911 -0.01946 1.75512 A17 1.98369 0.00127 0.00139 0.00835 0.00962 1.99331 A18 2.14534 -0.00168 -0.00132 -0.01014 -0.01139 2.13395 A19 2.13363 0.00014 -0.00111 -0.00047 -0.00159 2.13204 A20 2.13267 0.00007 0.00029 -0.00147 -0.00129 2.13139 A21 2.14424 -0.00082 0.00005 -0.00701 -0.00707 2.13717 A22 1.98883 0.00069 0.00035 0.00240 0.00264 1.99147 D1 0.11673 -0.00082 0.00555 -0.07265 -0.06686 0.04987 D2 -2.91159 -0.00033 0.00111 -0.02892 -0.02787 -2.93946 D3 3.10845 -0.00102 0.00039 -0.07528 -0.07451 3.03394 D4 0.08013 -0.00052 -0.00405 -0.03155 -0.03553 0.04460 D5 -2.92714 -0.00009 -0.01189 0.03823 0.02644 -2.90070 D6 -0.02887 0.00002 -0.00465 0.01617 0.01161 -0.01726 D7 0.37073 0.00008 -0.00638 0.04077 0.03431 0.40504 D8 -3.01419 0.00020 0.00086 0.01871 0.01948 -2.99471 D9 -0.35698 -0.00077 -0.00229 -0.03098 -0.03289 -0.38987 D10 2.99169 0.00051 0.00220 -0.00339 -0.00081 2.99087 D11 2.90195 -0.00015 -0.00682 0.01472 0.00817 2.91012 D12 -0.03257 0.00113 -0.00233 0.04231 0.04024 0.00767 D13 1.59581 0.00163 0.00898 0.02076 0.03056 1.62638 D14 -1.73483 0.00026 0.00443 -0.00487 0.00031 -1.73453 D15 2.15195 0.00147 0.02794 0.00009 0.02819 2.18014 D16 0.29167 -0.00051 0.02416 -0.00862 0.01530 0.30697 D17 -2.01803 0.00161 0.02666 -0.00368 0.02271 -1.99533 D18 2.17088 -0.00146 -0.00690 0.01494 0.00806 2.17894 D19 -1.18246 -0.00172 -0.00218 -0.02120 -0.02335 -1.20582 D20 -2.94012 0.00131 0.00067 0.02363 0.02438 -2.91574 D21 -0.01028 0.00104 0.00539 -0.01252 -0.00702 -0.01730 D22 -0.02864 -0.00001 -0.00426 0.01222 0.00783 -0.02081 D23 2.90120 -0.00027 0.00046 -0.02392 -0.02358 2.87762 Item Value Threshold Converged? Maximum Force 0.012696 0.000450 NO RMS Force 0.003064 0.000300 NO Maximum Displacement 0.098916 0.001800 NO RMS Displacement 0.030581 0.001200 NO Predicted change in Energy=-1.026388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449831 0.838252 -0.135625 2 1 0 -2.955379 1.795471 0.043902 3 6 0 -4.892358 0.849750 -0.161536 4 1 0 -5.377349 1.821059 -0.047869 5 6 0 -5.616601 -0.291990 -0.144187 6 1 0 -5.238534 -1.265714 -0.453444 7 1 0 -6.693984 -0.285254 -0.025256 8 6 0 -2.746625 -0.315170 -0.143841 9 1 0 -3.143503 -1.248608 -0.525642 10 1 0 -1.676799 -0.336094 0.009260 11 6 0 -4.900623 -1.160952 1.745862 12 1 0 -5.470395 -2.022703 1.427836 13 1 0 -5.489717 -0.393618 2.229270 14 6 0 -3.550589 -1.165130 1.789379 15 1 0 -2.989534 -0.391254 2.293694 16 1 0 -2.963943 -2.034453 1.523973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092237 0.000000 3 C 1.442805 2.165290 0.000000 4 H 2.165395 2.423843 1.091595 0.000000 5 C 2.443852 3.387473 1.352183 2.128731 0.000000 6 H 2.779774 3.851105 2.163385 3.116397 1.089364 7 H 3.434964 4.279178 2.133697 2.484068 1.083948 8 C 1.350907 2.129233 2.441622 3.390191 2.870070 9 H 2.144979 3.102610 2.755752 3.826381 2.678963 10 H 2.131601 2.485867 3.431503 4.283765 3.943036 11 C 3.105093 3.926968 2.771489 3.512425 2.200000 12 H 3.835642 4.776927 3.333349 4.118358 2.342648 13 H 3.357286 3.998852 2.760209 3.178488 2.379017 14 C 2.780167 3.487997 3.109043 3.953461 2.961326 15 H 2.761367 3.137594 3.344994 4.009852 3.585331 16 H 3.353026 4.105971 3.857246 4.812503 3.585461 6 7 8 9 10 6 H 0.000000 7 H 1.806372 0.000000 8 C 2.684958 3.949253 0.000000 9 H 2.096345 3.712729 1.083785 0.000000 10 H 3.710020 5.017561 1.080928 1.808320 0.000000 11 C 2.227578 2.668304 2.987646 2.873132 3.753561 12 H 2.041079 2.574369 3.578374 3.135240 4.387297 13 H 2.832066 2.558298 3.627997 3.718235 4.412494 14 C 2.808831 3.734704 2.259674 2.352023 2.714261 15 H 3.656426 4.371695 2.450790 2.950834 2.635328 16 H 3.110450 4.401478 2.405153 2.202434 2.614482 11 12 13 14 15 11 C 0.000000 12 H 1.080923 0.000000 13 H 1.081442 1.815650 0.000000 14 C 1.350742 2.133494 2.132827 0.000000 15 H 2.131858 3.092896 2.501015 1.080741 0.000000 16 H 2.136110 2.508322 3.093431 1.081812 1.814725 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 -1.305964 -0.631103 -0.296129 2 1 0 -1.904489 -1.074478 -1.094982 3 6 0 -1.204082 0.808067 -0.286320 4 1 0 -1.771598 1.345273 -1.048497 5 6 0 -0.316607 1.456371 0.501392 6 1 0 0.125555 1.037753 1.404699 7 1 0 -0.142647 2.522477 0.411401 8 6 0 -0.554842 -1.403742 0.518606 9 1 0 -0.123111 -1.043400 1.445079 10 1 0 -0.528113 -2.480238 0.424544 11 6 0 1.556737 0.570167 -0.237002 12 1 0 1.997435 1.103249 0.593662 13 1 0 1.401526 1.175068 -1.119908 14 6 0 1.470165 -0.777516 -0.264538 15 1 0 1.222737 -1.319114 -1.166453 16 1 0 1.850257 -1.400050 0.534398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3293399 3.7247897 2.3736125 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4303433554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995287 -0.001695 0.001277 0.096950 Ang= -11.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106932955337 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0051 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 0.000951504 0.001830824 0.000491701 2 1 -0.000416328 -0.000471124 -0.000229436 3 6 -0.001474448 0.001127993 -0.000500865 4 1 0.000236670 -0.000370933 0.000234071 5 6 -0.009130029 0.006095955 -0.020364174 6 1 -0.000022262 0.003355669 -0.002961474 7 1 0.000550971 0.000480021 -0.000351647 8 6 0.008498519 0.006578365 -0.017813560 9 1 -0.000127677 -0.000425631 0.000647827 10 1 0.000341861 -0.000271933 0.000380077 11 6 0.006978400 -0.009070632 0.021499269 12 1 -0.000539396 -0.002062671 0.001772818 13 1 -0.000427375 0.000860778 0.000474883 14 6 -0.006318089 -0.008555082 0.017330373 15 1 0.000684816 0.000820915 -0.000322728 16 1 0.000212864 0.000077485 -0.000287136 ------------------------------------------------------------------- Cartesian Forces: Max 0.021499269 RMS 0.006479833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020511554 RMS 0.003872295 Search for a local minimum. Step number 8 out of a maximum of 72 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= -1.21D-03 DEPred=-1.03D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 3.2677D+00 5.6613D-01 Trust test= 1.18D+00 RLast= 1.89D-01 DXMaxT set to 1.94D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.01699 0.01943 0.02065 0.02387 Eigenvalues --- 0.02576 0.03092 0.03208 0.03531 0.04305 Eigenvalues --- 0.05921 0.06200 0.10076 0.12031 0.12811 Eigenvalues --- 0.14950 0.15840 0.15905 0.15980 0.16001 Eigenvalues --- 0.16021 0.16083 0.16246 0.21464 0.22942 Eigenvalues --- 0.31506 0.33541 0.34383 0.35477 0.35717 Eigenvalues --- 0.35778 0.35836 0.35860 0.35919 0.35997 Eigenvalues --- 0.37096 0.46362 0.59766 0.73111 0.75724 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.61536183D-04 EMin= 7.67748116D-03 Quartic linear search produced a step of 0.26456. Iteration 1 RMS(Cart)= 0.02872141 RMS(Int)= 0.00057692 Iteration 2 RMS(Cart)= 0.00094377 RMS(Int)= 0.00015805 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00015804 Iteration 1 RMS(Cart)= 0.00003951 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 -0.00064 -0.00303 -0.00093 -0.00396 2.06007 R2 2.72651 0.00250 -0.00452 0.00343 -0.00116 2.72535 R3 2.55284 0.00209 -0.00465 0.00686 0.00224 2.55509 R4 2.06282 -0.00041 -0.00195 0.00002 -0.00193 2.06089 R5 2.55526 0.00142 0.00056 0.00088 0.00133 2.55659 R6 2.05860 -0.00141 -0.00281 -0.00521 -0.00800 2.05059 R7 2.04837 -0.00058 -0.00168 -0.00140 -0.00309 2.04528 R8 4.15740 0.02051 0.00000 0.00000 0.00000 4.15740 R9 4.20951 0.00653 0.02527 0.09804 0.12315 4.33266 R10 2.04806 0.00019 -0.00040 0.00092 0.00052 2.04858 R11 2.04266 0.00040 -0.00062 0.00131 0.00070 2.04335 R12 4.27017 0.01895 0.00000 0.00000 0.00000 4.27017 R13 2.04265 0.00141 0.00076 0.00364 0.00440 2.04705 R14 2.04363 0.00106 0.00036 0.00187 0.00223 2.04586 R15 2.55253 0.00134 -0.00467 0.00535 0.00076 2.55329 R16 2.04230 0.00079 0.00014 0.00210 0.00224 2.04454 R17 2.04433 0.00012 -0.00050 0.00063 0.00012 2.04445 A1 2.03597 -0.00091 -0.00050 0.00070 0.00030 2.03627 A2 2.11019 -0.00063 -0.00074 0.00089 0.00023 2.11042 A3 2.12603 0.00158 0.00097 -0.00136 -0.00058 2.12545 A4 2.03692 -0.00097 -0.00367 0.00232 -0.00128 2.03565 A5 2.12769 0.00196 0.00379 -0.00262 0.00077 2.12846 A6 2.10833 -0.00093 -0.00132 0.00087 -0.00034 2.10799 A7 2.17148 -0.00006 0.00139 -0.01605 -0.01503 2.15645 A8 2.12766 -0.00062 -0.00234 0.00271 0.00027 2.12793 A9 1.96238 0.00055 -0.00050 0.00777 0.00702 1.96940 A10 1.29774 0.00752 -0.01073 -0.04236 -0.05308 1.24466 A11 2.14944 0.00023 -0.00062 0.00309 0.00236 2.15180 A12 2.13042 0.00023 -0.00119 0.00325 0.00195 2.13237 A13 1.97758 -0.00025 0.00102 0.00001 0.00092 1.97850 A14 1.15060 0.00242 0.00615 0.01556 0.02182 1.17243 A15 1.97367 -0.00018 0.00371 0.00969 0.01350 1.98717 A16 1.75512 -0.00107 -0.00515 -0.01639 -0.02190 1.73322 A17 1.99331 0.00005 0.00254 0.00160 0.00397 1.99728 A18 2.13395 -0.00055 -0.00301 0.00009 -0.00284 2.13111 A19 2.13204 0.00026 -0.00042 -0.00270 -0.00310 2.12894 A20 2.13139 0.00034 -0.00034 0.00272 0.00233 2.13372 A21 2.13717 0.00007 -0.00187 0.00208 0.00017 2.13734 A22 1.99147 -0.00027 0.00070 -0.00171 -0.00106 1.99041 D1 0.04987 -0.00005 -0.01769 -0.04323 -0.06101 -0.01113 D2 -2.93946 -0.00037 -0.00737 -0.04750 -0.05488 -2.99434 D3 3.03394 0.00019 -0.01971 -0.04149 -0.06139 2.97255 D4 0.04460 -0.00013 -0.00940 -0.04577 -0.05526 -0.01066 D5 -2.90070 -0.00053 0.00699 -0.00904 -0.00211 -2.90281 D6 -0.01726 0.00045 0.00307 0.02230 0.02533 0.00806 D7 0.40504 -0.00077 0.00908 -0.01083 -0.00171 0.40333 D8 -2.99471 0.00021 0.00515 0.02051 0.02573 -2.96899 D9 -0.38987 0.00030 -0.00870 -0.01173 -0.02067 -0.41054 D10 2.99087 0.00088 -0.00021 0.01752 0.01698 3.00785 D11 2.91012 -0.00004 0.00216 -0.01629 -0.01421 2.89590 D12 0.00767 0.00054 0.01065 0.01296 0.02343 0.03110 D13 1.62638 0.00154 0.00809 0.01884 0.02645 1.65282 D14 -1.73453 0.00087 0.00008 -0.00823 -0.00866 -1.74318 D15 2.18014 0.00016 0.00746 -0.03666 -0.02896 2.15118 D16 0.30697 -0.00070 0.00405 -0.04001 -0.03612 0.27085 D17 -1.99533 -0.00013 0.00601 -0.03062 -0.02449 -2.01981 D18 2.17894 -0.00153 0.00213 -0.00555 -0.00337 2.17557 D19 -1.20582 -0.00090 -0.00618 0.01017 0.00405 -1.20177 D20 -2.91574 0.00071 0.00645 0.00294 0.00932 -2.90642 D21 -0.01730 0.00134 -0.00186 0.01866 0.01673 -0.00057 D22 -0.02081 -0.00049 0.00207 -0.00198 0.00011 -0.02071 D23 2.87762 0.00014 -0.00624 0.01374 0.00752 2.88514 Item Value Threshold Converged? Maximum Force 0.002748 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.117485 0.001800 NO RMS Displacement 0.028988 0.001200 NO Predicted change in Energy=-3.425292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449342 0.839810 -0.148067 2 1 0 -2.957501 1.801667 -0.002007 3 6 0 -4.891529 0.843564 -0.147726 4 1 0 -5.377880 1.806959 0.009388 5 6 0 -5.610468 -0.302482 -0.151427 6 1 0 -5.226904 -1.249978 -0.515614 7 1 0 -6.685800 -0.303867 -0.028691 8 6 0 -2.740260 -0.311403 -0.139857 9 1 0 -3.137968 -1.257682 -0.488527 10 1 0 -1.670553 -0.327688 0.017185 11 6 0 -4.909490 -1.152184 1.752946 12 1 0 -5.486607 -2.016073 1.446244 13 1 0 -5.487127 -0.378689 2.242960 14 6 0 -3.558803 -1.165609 1.785357 15 1 0 -2.985574 -0.396112 2.285203 16 1 0 -2.979956 -2.036640 1.508411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090143 0.000000 3 C 1.442192 2.163253 0.000000 4 H 2.163198 2.420412 1.090574 0.000000 5 C 2.444444 3.389396 1.352889 2.128309 0.000000 6 H 2.768037 3.837515 2.151915 3.105364 1.085128 7 H 3.434662 4.281846 2.133114 2.483483 1.082314 8 C 1.352093 2.128676 2.441715 3.386262 2.870245 9 H 2.147636 3.103045 2.757963 3.828466 2.671947 10 H 2.134116 2.488123 3.431285 4.277973 3.943602 11 C 3.116716 3.951627 2.756064 3.466397 2.200000 12 H 3.853355 4.803015 3.327519 4.085578 2.346122 13 H 3.369617 4.024033 2.750277 3.126953 2.398772 14 C 2.787797 3.515816 3.090266 3.911427 2.950500 15 H 2.768282 3.172121 3.329956 3.969380 3.582736 16 H 3.352343 4.124859 3.833076 4.771829 3.561173 6 7 8 9 10 6 H 0.000000 7 H 1.805712 0.000000 8 C 2.684309 3.947113 0.000000 9 H 2.089126 3.702475 1.084060 0.000000 10 H 3.712429 5.015513 1.081296 1.809404 0.000000 11 C 2.292745 2.655024 2.999195 2.858954 3.766082 12 H 2.122083 2.558348 3.600561 3.136016 4.410796 13 H 2.904581 2.569594 3.636980 3.708395 4.418474 14 C 2.843263 3.716380 2.259674 2.314331 2.719197 15 H 3.687441 4.365121 2.438907 2.908454 2.622570 16 H 3.124786 4.370178 2.398058 2.149302 2.618933 11 12 13 14 15 11 C 0.000000 12 H 1.083251 0.000000 13 H 1.082623 1.820929 0.000000 14 C 1.351142 2.134177 2.132387 0.000000 15 H 2.134571 3.095688 2.501970 1.081925 0.000000 16 H 2.136623 2.507506 3.094231 1.081877 1.815149 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 -1.356453 -0.536480 -0.293142 2 1 0 -2.008303 -0.929174 -1.073716 3 6 0 -1.129795 0.887788 -0.294913 4 1 0 -1.619685 1.459816 -1.083673 5 6 0 -0.213747 1.467976 0.514129 6 1 0 0.137533 1.022248 1.439024 7 1 0 0.043234 2.515860 0.428663 8 6 0 -0.655316 -1.368097 0.509962 9 1 0 -0.170029 -1.044056 1.423571 10 1 0 -0.704746 -2.443527 0.408927 11 6 0 1.593591 0.467833 -0.242998 12 1 0 2.078681 0.973689 0.582974 13 1 0 1.482634 1.071442 -1.134859 14 6 0 1.410993 -0.870834 -0.257645 15 1 0 1.126881 -1.405027 -1.154573 16 1 0 1.738159 -1.510386 0.551301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3277953 3.7266694 2.3774603 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4408659275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999385 -0.001024 0.001050 0.035035 Ang= -4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106564236966 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0051 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 0.001564243 0.000232101 0.000655884 2 1 0.000150599 0.000327696 0.000245805 3 6 -0.001464331 0.001229442 -0.000700776 4 1 -0.000010329 0.000203450 -0.000027686 5 6 -0.008490139 0.007910332 -0.020706194 6 1 0.000440098 0.000566353 -0.001004461 7 1 -0.000131710 0.000165672 0.000366165 8 6 0.007478076 0.006985316 -0.016803093 9 1 0.000190929 0.000022955 -0.000522080 10 1 0.000127355 0.000054905 -0.000445265 11 6 0.006547403 -0.009288709 0.019745466 12 1 -0.000195594 -0.000569068 0.001624463 13 1 -0.000357123 0.000243799 -0.000197261 14 6 -0.006013923 -0.008277900 0.017900187 15 1 0.000119750 0.000403784 -0.000411716 16 1 0.000044696 -0.000210128 0.000280561 ------------------------------------------------------------------- Cartesian Forces: Max 0.020706194 RMS 0.006304497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019921785 RMS 0.003792494 Search for a local minimum. Step number 9 out of a maximum of 72 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 7 8 9 DE= -3.69D-04 DEPred=-3.43D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.2677D+00 5.9912D-01 Trust test= 1.08D+00 RLast= 2.00D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00912 0.01664 0.01910 0.02032 0.02374 Eigenvalues --- 0.02570 0.03147 0.03194 0.03507 0.04254 Eigenvalues --- 0.05016 0.06161 0.10132 0.12176 0.12738 Eigenvalues --- 0.14655 0.15773 0.15902 0.15985 0.16002 Eigenvalues --- 0.16021 0.16085 0.16147 0.21561 0.22859 Eigenvalues --- 0.32067 0.33867 0.34391 0.35488 0.35700 Eigenvalues --- 0.35787 0.35836 0.35867 0.35920 0.36007 Eigenvalues --- 0.37498 0.45988 0.59911 0.72622 0.77818 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-9.00110822D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10064 -0.10064 Iteration 1 RMS(Cart)= 0.01477531 RMS(Int)= 0.00018714 Iteration 2 RMS(Cart)= 0.00020087 RMS(Int)= 0.00003676 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003676 Iteration 1 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06007 0.00039 -0.00040 -0.00125 -0.00165 2.05842 R2 2.72535 0.00229 -0.00012 0.00263 0.00251 2.72786 R3 2.55509 0.00070 0.00023 -0.00121 -0.00098 2.55410 R4 2.06089 0.00018 -0.00019 -0.00108 -0.00127 2.05961 R5 2.55659 0.00173 0.00013 0.00263 0.00276 2.55935 R6 2.05059 0.00099 -0.00081 -0.00373 -0.00454 2.04605 R7 2.04528 0.00017 -0.00031 -0.00124 -0.00155 2.04373 R8 4.15740 0.01954 0.00000 0.00000 0.00000 4.15740 R9 4.33266 0.00505 0.01239 0.01650 0.02888 4.36154 R10 2.04858 0.00008 0.00005 0.00008 0.00013 2.04871 R11 2.04335 0.00006 0.00007 0.00006 0.00013 2.04348 R12 4.27017 0.01992 0.00000 0.00000 0.00000 4.27017 R13 2.04705 0.00010 0.00044 0.00183 0.00227 2.04932 R14 2.04586 0.00028 0.00022 0.00199 0.00221 2.04807 R15 2.55329 0.00139 0.00008 0.00133 0.00141 2.55470 R16 2.04454 0.00016 0.00023 0.00072 0.00095 2.04549 R17 2.04445 0.00012 0.00001 0.00016 0.00018 2.04463 A1 2.03627 -0.00043 0.00003 -0.00059 -0.00055 2.03571 A2 2.11042 -0.00026 0.00002 0.00096 0.00098 2.11140 A3 2.12545 0.00077 -0.00006 -0.00044 -0.00050 2.12494 A4 2.03565 -0.00040 -0.00013 -0.00328 -0.00344 2.03221 A5 2.12846 0.00086 0.00008 0.00064 0.00067 2.12913 A6 2.10799 -0.00047 -0.00003 0.00049 0.00043 2.10842 A7 2.15645 0.00089 -0.00151 0.00624 0.00470 2.16115 A8 2.12793 -0.00074 0.00003 -0.00561 -0.00560 2.12233 A9 1.96940 -0.00001 0.00071 -0.00071 -0.00002 1.96938 A10 1.24466 0.00737 -0.00534 -0.00690 -0.01228 1.23238 A11 2.15180 0.00002 0.00024 -0.00046 -0.00025 2.15155 A12 2.13237 -0.00010 0.00020 -0.00148 -0.00132 2.13105 A13 1.97850 -0.00007 0.00009 -0.00076 -0.00070 1.97780 A14 1.17243 0.00148 0.00220 0.03013 0.03239 1.20481 A15 1.98717 -0.00124 0.00136 -0.00850 -0.00715 1.98003 A16 1.73322 0.00060 -0.00220 0.00136 -0.00081 1.73241 A17 1.99728 -0.00028 0.00040 -0.00011 0.00024 1.99752 A18 2.13111 -0.00023 -0.00029 -0.00522 -0.00568 2.12543 A19 2.12894 0.00027 -0.00031 -0.00011 -0.00051 2.12843 A20 2.13372 0.00005 0.00023 0.00047 0.00070 2.13442 A21 2.13734 -0.00003 0.00002 -0.00103 -0.00102 2.13632 A22 1.99041 0.00000 -0.00011 0.00014 0.00003 1.99044 D1 -0.01113 0.00046 -0.00614 -0.00167 -0.00780 -0.01894 D2 -2.99434 0.00052 -0.00552 0.01350 0.00797 -2.98637 D3 2.97255 0.00100 -0.00618 -0.00203 -0.00821 2.96434 D4 -0.01066 0.00106 -0.00556 0.01314 0.00757 -0.00309 D5 -2.90281 0.00075 -0.00021 0.00732 0.00711 -2.89570 D6 0.00806 -0.00011 0.00255 -0.00781 -0.00526 0.00280 D7 0.40333 0.00018 -0.00017 0.00785 0.00767 0.41100 D8 -2.96899 -0.00067 0.00259 -0.00729 -0.00470 -2.97368 D9 -0.41054 0.00090 -0.00208 -0.01212 -0.01422 -0.42475 D10 3.00785 0.00025 0.00171 -0.01164 -0.00996 2.99789 D11 2.89590 0.00095 -0.00143 0.00400 0.00258 2.89848 D12 0.03110 0.00030 0.00236 0.00448 0.00684 0.03794 D13 1.65282 0.00081 0.00266 0.00104 0.00369 1.65651 D14 -1.74318 0.00128 -0.00087 -0.00023 -0.00113 -1.74431 D15 2.15118 -0.00010 -0.00291 0.01396 0.01093 2.16212 D16 0.27085 -0.00065 -0.00364 0.00159 -0.00200 0.26884 D17 -2.01981 -0.00067 -0.00246 0.00589 0.00350 -2.01631 D18 2.17557 -0.00136 -0.00034 -0.02009 -0.02041 2.15516 D19 -1.20177 -0.00122 0.00041 -0.02232 -0.02190 -1.22366 D20 -2.90642 0.00078 0.00094 0.01672 0.01762 -2.88880 D21 -0.00057 0.00091 0.00168 0.01448 0.01613 0.01556 D22 -0.02071 -0.00040 0.00001 -0.00977 -0.00975 -0.03045 D23 2.88514 -0.00026 0.00076 -0.01201 -0.01124 2.87391 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.060537 0.001800 NO RMS Displacement 0.014806 0.001200 NO Predicted change in Energy=-1.092917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446811 0.838602 -0.142372 2 1 0 -2.957492 1.798869 0.015611 3 6 0 -4.890317 0.840998 -0.148317 4 1 0 -5.374676 1.801989 0.024233 5 6 0 -5.609684 -0.306471 -0.157779 6 1 0 -5.233914 -1.250328 -0.532242 7 1 0 -6.683631 -0.303118 -0.030279 8 6 0 -2.737490 -0.311881 -0.142397 9 1 0 -3.131107 -1.253328 -0.508566 10 1 0 -1.667764 -0.327431 0.015067 11 6 0 -4.913160 -1.149556 1.751164 12 1 0 -5.486977 -2.028366 1.478279 13 1 0 -5.490049 -0.369162 2.233654 14 6 0 -3.561687 -1.162961 1.781789 15 1 0 -2.986415 -0.383221 2.264196 16 1 0 -2.984588 -2.041042 1.523736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089268 0.000000 3 C 1.443520 2.163377 0.000000 4 H 2.161605 2.417202 1.089900 0.000000 5 C 2.447334 3.390669 1.354349 2.129309 0.000000 6 H 2.776574 3.844456 2.153857 3.105820 1.082725 7 H 3.434107 4.278383 2.130471 2.479477 1.081494 8 C 1.351572 2.128058 2.442095 3.383927 2.872240 9 H 2.147077 3.101743 2.758768 3.827851 2.676366 10 H 2.132940 2.486876 3.431730 4.275011 3.945763 11 C 3.112624 3.940811 2.751519 3.450639 2.200000 12 H 3.874053 4.815124 3.351875 4.098595 2.378374 13 H 3.358423 4.004237 2.738238 3.099798 2.395243 14 C 2.778821 3.500982 3.083248 3.894466 2.947845 15 H 2.737953 3.133446 3.308138 3.936543 3.571189 16 H 3.358856 4.125541 3.838452 4.767590 3.567542 6 7 8 9 10 6 H 0.000000 7 H 1.803012 0.000000 8 C 2.695328 3.947743 0.000000 9 H 2.102943 3.708380 1.084130 0.000000 10 H 3.724072 5.016131 1.081366 1.809102 0.000000 11 C 2.308026 2.650389 3.003467 2.879734 3.771276 12 H 2.170617 2.585383 3.623891 3.177792 4.429510 13 H 2.914144 2.560154 3.636684 3.723725 4.419698 14 C 2.856346 3.710721 2.259674 2.332229 2.721463 15 H 3.690961 4.352061 2.420484 2.909680 2.607784 16 H 3.148291 4.372442 2.413929 2.184539 2.635634 11 12 13 14 15 11 C 0.000000 12 H 1.084453 0.000000 13 H 1.083794 1.823062 0.000000 14 C 1.351887 2.132554 2.133747 0.000000 15 H 2.136076 3.094669 2.503859 1.082428 0.000000 16 H 2.136787 2.502833 3.094591 1.081970 1.815669 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 -1.366931 -0.499423 -0.297542 2 1 0 -2.019977 -0.872511 -1.085477 3 6 0 -1.100998 0.919388 -0.295046 4 1 0 -1.561206 1.500741 -1.093870 5 6 0 -0.171373 1.473702 0.519076 6 1 0 0.157781 1.028036 1.449308 7 1 0 0.116550 2.512010 0.426091 8 6 0 -0.697606 -1.349911 0.512038 9 1 0 -0.219579 -1.040721 1.434659 10 1 0 -0.779292 -2.423455 0.411127 11 6 0 1.605079 0.424008 -0.244050 12 1 0 2.137780 0.906196 0.568208 13 1 0 1.502508 1.031027 -1.136023 14 6 0 1.381207 -0.909157 -0.256337 15 1 0 1.062162 -1.433779 -1.147759 16 1 0 1.707010 -1.559178 0.544902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3179409 3.7323308 2.3810137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4201109765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000032 0.000301 0.014566 Ang= 1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106459120559 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0051 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 -0.000498773 0.000484428 -0.000043871 2 1 0.000311585 0.000681950 0.000316972 3 6 -0.000331016 -0.000137605 0.000213142 4 1 -0.000369676 0.000411975 -0.000431383 5 6 -0.007756592 0.009684990 -0.019795229 6 1 0.001162863 -0.000211020 -0.000770641 7 1 -0.000758949 -0.000076940 0.000319514 8 6 0.007884205 0.006210288 -0.017266488 9 1 0.000027965 -0.000094952 0.000241338 10 1 0.000132437 -0.000114107 -0.000169288 11 6 0.006617033 -0.009796613 0.020545506 12 1 -0.000246612 0.000740522 0.000451901 13 1 -0.000095201 -0.000139688 -0.000779777 14 6 -0.006024125 -0.007824774 0.017518140 15 1 -0.000090015 0.000090805 -0.000211726 16 1 0.000034870 0.000090741 -0.000138110 ------------------------------------------------------------------- Cartesian Forces: Max 0.020545506 RMS 0.006319793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019587791 RMS 0.003718457 Search for a local minimum. Step number 10 out of a maximum of 72 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 7 8 9 10 DE= -1.05D-04 DEPred=-1.09D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-02 DXNew= 3.2677D+00 2.0884D-01 Trust test= 9.62D-01 RLast= 6.96D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00789 0.01763 0.01883 0.02129 0.02511 Eigenvalues --- 0.02537 0.03054 0.03184 0.03629 0.04213 Eigenvalues --- 0.04687 0.06746 0.10712 0.12004 0.12482 Eigenvalues --- 0.14801 0.15793 0.15902 0.15977 0.16001 Eigenvalues --- 0.16026 0.16101 0.16217 0.21515 0.22867 Eigenvalues --- 0.32801 0.34139 0.34408 0.35479 0.35715 Eigenvalues --- 0.35814 0.35852 0.35863 0.35992 0.36261 Eigenvalues --- 0.37733 0.46162 0.60390 0.73023 0.75387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-5.07372230D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93783 0.15329 -0.09112 Iteration 1 RMS(Cart)= 0.00735998 RMS(Int)= 0.00005069 Iteration 2 RMS(Cart)= 0.00011707 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002106 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05842 0.00079 -0.00026 0.00142 0.00116 2.05958 R2 2.72786 0.00081 -0.00026 0.00119 0.00092 2.72878 R3 2.55410 0.00161 0.00027 0.00154 0.00181 2.55591 R4 2.05961 0.00046 -0.00010 0.00082 0.00073 2.06034 R5 2.55935 0.00020 -0.00005 0.00021 0.00015 2.55950 R6 2.04605 0.00164 -0.00045 0.00278 0.00234 2.04839 R7 2.04373 0.00079 -0.00018 0.00145 0.00126 2.04499 R8 4.15740 0.01959 0.00000 0.00000 0.00000 4.15740 R9 4.36154 0.00396 0.00943 0.00748 0.01688 4.37842 R10 2.04871 -0.00001 0.00004 -0.00009 -0.00005 2.04866 R11 2.04348 0.00011 0.00006 0.00008 0.00014 2.04362 R12 4.27017 0.01931 0.00000 0.00000 0.00000 4.27017 R13 2.04932 -0.00058 0.00026 -0.00119 -0.00093 2.04839 R14 2.04807 -0.00040 0.00007 -0.00073 -0.00067 2.04741 R15 2.55470 0.00098 -0.00002 0.00105 0.00104 2.55573 R16 2.04549 -0.00008 0.00014 -0.00029 -0.00014 2.04535 R17 2.04463 -0.00002 0.00000 -0.00026 -0.00026 2.04437 A1 2.03571 -0.00017 0.00006 0.00095 0.00102 2.03673 A2 2.11140 -0.00007 -0.00004 0.00104 0.00101 2.11241 A3 2.12494 0.00029 -0.00002 -0.00195 -0.00199 2.12295 A4 2.03221 0.00019 0.00010 0.00251 0.00262 2.03483 A5 2.12913 0.00019 0.00003 -0.00452 -0.00453 2.12460 A6 2.10842 -0.00028 -0.00006 0.00234 0.00230 2.11072 A7 2.16115 -0.00040 -0.00166 -0.00700 -0.00871 2.15244 A8 2.12233 0.00000 0.00037 0.00309 0.00345 2.12578 A9 1.96938 0.00036 0.00064 0.00315 0.00376 1.97314 A10 1.23238 0.00783 -0.00407 -0.00346 -0.00754 1.22484 A11 2.15155 0.00008 0.00023 -0.00017 0.00006 2.15161 A12 2.13105 0.00010 0.00026 -0.00030 -0.00004 2.13101 A13 1.97780 -0.00017 0.00013 -0.00087 -0.00074 1.97706 A14 1.20481 -0.00016 -0.00003 0.00977 0.00976 1.21457 A15 1.98003 -0.00116 0.00167 -0.00544 -0.00377 1.97625 A16 1.73241 0.00126 -0.00195 -0.00397 -0.00598 1.72642 A17 1.99752 -0.00044 0.00035 -0.00244 -0.00212 1.99540 A18 2.12543 0.00026 0.00009 0.00306 0.00319 2.12862 A19 2.12843 0.00015 -0.00025 -0.00010 -0.00037 2.12806 A20 2.13442 -0.00011 0.00017 -0.00057 -0.00041 2.13402 A21 2.13632 0.00013 0.00008 0.00071 0.00078 2.13710 A22 1.99044 0.00002 -0.00010 0.00044 0.00034 1.99078 D1 -0.01894 0.00050 -0.00507 0.00268 -0.00241 -0.02134 D2 -2.98637 -0.00010 -0.00550 0.00025 -0.00524 -2.99162 D3 2.96434 0.00087 -0.00508 0.00303 -0.00208 2.96226 D4 -0.00309 0.00027 -0.00551 0.00060 -0.00492 -0.00801 D5 -2.89570 -0.00002 -0.00063 -0.00074 -0.00138 -2.89708 D6 0.00280 0.00006 0.00263 -0.00787 -0.00525 -0.00245 D7 0.41100 -0.00041 -0.00063 -0.00108 -0.00170 0.40930 D8 -2.97368 -0.00033 0.00264 -0.00821 -0.00557 -2.97925 D9 -0.42475 0.00081 -0.00100 -0.00637 -0.00740 -0.43215 D10 2.99789 0.00094 0.00217 -0.00341 -0.00129 2.99661 D11 2.89848 0.00014 -0.00146 -0.00888 -0.01035 2.88813 D12 0.03794 0.00027 0.00171 -0.00592 -0.00423 0.03371 D13 1.65651 0.00188 0.00218 0.00704 0.00916 1.66567 D14 -1.74431 0.00172 -0.00072 0.00447 0.00369 -1.74061 D15 2.16212 -0.00061 -0.00332 -0.01591 -0.01918 2.14294 D16 0.26884 -0.00036 -0.00317 -0.01780 -0.02097 0.24787 D17 -2.01631 -0.00076 -0.00245 -0.01161 -0.01408 -2.03039 D18 2.15516 -0.00043 0.00096 -0.00744 -0.00646 2.14870 D19 -1.22366 -0.00022 0.00173 -0.00435 -0.00261 -1.22627 D20 -2.88880 0.00012 -0.00025 0.00155 0.00130 -2.88751 D21 0.01556 0.00034 0.00052 0.00464 0.00515 0.02071 D22 -0.03045 -0.00007 0.00062 0.00342 0.00403 -0.02642 D23 2.87391 0.00015 0.00138 0.00650 0.00789 2.88179 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.025351 0.001800 NO RMS Displacement 0.007402 0.001200 NO Predicted change in Energy=-3.633966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.448378 0.841833 -0.142932 2 1 0 -2.957678 1.802789 0.010750 3 6 0 -4.892375 0.844134 -0.147384 4 1 0 -5.379342 1.804452 0.024003 5 6 0 -5.606509 -0.306684 -0.157585 6 1 0 -5.220498 -1.243704 -0.542241 7 1 0 -6.680877 -0.312251 -0.028064 8 6 0 -2.740789 -0.310834 -0.139520 9 1 0 -3.137073 -1.253164 -0.500425 10 1 0 -1.670127 -0.327413 0.011871 11 6 0 -4.912828 -1.150006 1.752288 12 1 0 -5.492690 -2.025677 1.484087 13 1 0 -5.486180 -0.363717 2.228587 14 6 0 -3.560881 -1.168614 1.783445 15 1 0 -2.983124 -0.389247 2.263312 16 1 0 -2.986413 -2.048307 1.525587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089881 0.000000 3 C 1.444006 2.164966 0.000000 4 H 2.164053 2.421701 1.090285 0.000000 5 C 2.444757 3.390357 1.354427 2.131074 0.000000 6 H 2.765742 3.835007 2.150034 3.104371 1.083961 7 H 3.434262 4.282185 2.133120 2.485384 1.082162 8 C 1.352529 2.130030 2.441994 3.385726 2.865779 9 H 2.147958 3.103599 2.757604 3.827768 2.666735 10 H 2.133841 2.489086 3.432312 4.278233 3.940082 11 C 3.115108 3.946462 2.754227 3.454479 2.200000 12 H 3.879306 4.822257 3.355278 4.100559 2.379701 13 H 3.351133 4.000734 2.730705 3.093956 2.389885 14 C 2.786662 3.512198 3.090653 3.904044 2.948748 15 H 2.742631 3.143199 3.313295 3.945717 3.570673 16 H 3.369017 4.138417 3.846783 4.777512 3.568083 6 7 8 9 10 6 H 0.000000 7 H 1.806846 0.000000 8 C 2.679811 3.941664 0.000000 9 H 2.083866 3.696889 1.084102 0.000000 10 H 3.708337 5.010932 1.081440 1.808699 0.000000 11 C 2.316960 2.645275 3.000150 2.870307 3.771051 12 H 2.188967 2.575697 3.626257 3.175530 4.434355 13 H 2.919324 2.553903 3.626002 3.709033 4.413322 14 C 2.858109 3.708005 2.259674 2.324397 2.724159 15 H 3.688776 4.350828 2.416293 2.899706 2.607062 16 H 3.148720 4.367698 2.419033 2.181668 2.642995 11 12 13 14 15 11 C 0.000000 12 H 1.083961 0.000000 13 H 1.083440 1.821108 0.000000 14 C 1.352435 2.134493 2.133726 0.000000 15 H 2.136272 3.095644 2.503426 1.082353 0.000000 16 H 2.137618 2.506722 3.095300 1.081833 1.815690 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 -1.360154 -0.524182 -0.297050 2 1 0 -2.010642 -0.910407 -1.081612 3 6 0 -1.120872 0.899860 -0.295275 4 1 0 -1.593465 1.475069 -1.091838 5 6 0 -0.200111 1.466441 0.520603 6 1 0 0.125517 1.018833 1.452583 7 1 0 0.075009 2.509332 0.432508 8 6 0 -0.668884 -1.360719 0.510221 9 1 0 -0.190909 -1.040736 1.429149 10 1 0 -0.733323 -2.435938 0.413969 11 6 0 1.596705 0.454742 -0.246156 12 1 0 2.123139 0.952692 0.559999 13 1 0 1.471911 1.057989 -1.137425 14 6 0 1.402905 -0.883703 -0.255464 15 1 0 1.090945 -1.416270 -1.144587 16 1 0 1.744286 -1.525196 0.545978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3269527 3.7232680 2.3795691 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4090485208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.000237 -0.000427 -0.009729 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106417344958 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0051 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 -0.000258530 -0.000056568 0.000155647 2 1 0.000140301 0.000257798 0.000231484 3 6 0.000004863 0.000088682 0.000349236 4 1 -0.000125499 0.000078507 -0.000282519 5 6 -0.007948611 0.009293340 -0.020252505 6 1 0.000610079 -0.000225551 -0.000076451 7 1 -0.000221442 -0.000024320 0.000163385 8 6 0.007687925 0.007252617 -0.017489065 9 1 0.000031959 -0.000067566 0.000070389 10 1 0.000010188 -0.000081284 0.000025285 11 6 0.007152001 -0.009477473 0.020215498 12 1 -0.000077914 0.000507503 0.000271837 13 1 -0.000124406 -0.000062304 -0.000353026 14 6 -0.006802755 -0.007585235 0.017142041 15 1 -0.000067190 0.000075352 -0.000124802 16 1 -0.000010970 0.000026502 -0.000046433 ------------------------------------------------------------------- Cartesian Forces: Max 0.020252505 RMS 0.006334568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019333366 RMS 0.003656828 Search for a local minimum. Step number 11 out of a maximum of 72 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 7 8 9 10 11 DE= -4.18D-05 DEPred=-3.63D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 3.2677D+00 1.4150D-01 Trust test= 1.15D+00 RLast= 4.72D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.01027 0.01523 0.01958 0.02122 0.02415 Eigenvalues --- 0.02545 0.02863 0.03308 0.03544 0.04010 Eigenvalues --- 0.04646 0.06616 0.10834 0.11558 0.12574 Eigenvalues --- 0.14756 0.15780 0.15902 0.15937 0.16003 Eigenvalues --- 0.16029 0.16100 0.16208 0.21540 0.23272 Eigenvalues --- 0.31679 0.33649 0.34373 0.35468 0.35711 Eigenvalues --- 0.35818 0.35847 0.35902 0.35994 0.36107 Eigenvalues --- 0.37278 0.46317 0.60388 0.72528 0.74302 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.40695136D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38277 -0.29534 -0.16683 0.07941 Iteration 1 RMS(Cart)= 0.00649455 RMS(Int)= 0.00002853 Iteration 2 RMS(Cart)= 0.00003254 RMS(Int)= 0.00001749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001749 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00032 0.00061 0.00042 0.00103 2.06061 R2 2.72878 0.00059 0.00066 0.00043 0.00110 2.72987 R3 2.55591 0.00057 0.00043 0.00074 0.00117 2.55708 R4 2.06034 0.00008 0.00032 -0.00020 0.00012 2.06046 R5 2.55950 0.00036 0.00019 0.00015 0.00035 2.55985 R6 2.04839 0.00097 0.00113 0.00057 0.00170 2.05009 R7 2.04499 0.00024 0.00059 0.00020 0.00080 2.04579 R8 4.15740 0.01916 0.00000 0.00000 0.00000 4.15740 R9 4.37842 0.00404 -0.00079 0.00039 -0.00039 4.37803 R10 2.04866 0.00002 -0.00005 0.00004 -0.00001 2.04864 R11 2.04362 0.00001 0.00001 0.00006 0.00007 2.04369 R12 4.27017 0.01933 0.00000 0.00000 0.00000 4.27017 R13 2.04839 -0.00044 -0.00051 -0.00105 -0.00155 2.04684 R14 2.04741 -0.00013 -0.00024 -0.00006 -0.00030 2.04711 R15 2.55573 0.00015 0.00046 0.00037 0.00082 2.55655 R16 2.04535 -0.00004 -0.00015 -0.00012 -0.00027 2.04508 R17 2.04437 -0.00002 -0.00009 -0.00011 -0.00021 2.04416 A1 2.03673 -0.00041 0.00032 -0.00089 -0.00058 2.03615 A2 2.11241 -0.00033 0.00045 -0.00070 -0.00025 2.11216 A3 2.12295 0.00081 -0.00076 0.00145 0.00070 2.12365 A4 2.03483 -0.00015 0.00080 0.00110 0.00188 2.03671 A5 2.12460 0.00077 -0.00174 -0.00012 -0.00184 2.12276 A6 2.11072 -0.00055 0.00095 0.00029 0.00121 2.11193 A7 2.15244 -0.00004 -0.00173 -0.00243 -0.00413 2.14831 A8 2.12578 -0.00015 0.00081 0.00118 0.00200 2.12778 A9 1.97314 0.00025 0.00088 0.00168 0.00258 1.97571 A10 1.22484 0.00761 0.00026 -0.00020 0.00006 1.22490 A11 2.15161 0.00006 -0.00019 0.00112 0.00093 2.15254 A12 2.13101 0.00007 -0.00029 0.00117 0.00088 2.13188 A13 1.97706 -0.00010 -0.00042 -0.00016 -0.00059 1.97647 A14 1.21457 -0.00016 0.00483 0.00351 0.00834 1.22291 A15 1.97625 -0.00072 -0.00314 -0.00261 -0.00577 1.97049 A16 1.72642 0.00091 -0.00062 -0.00048 -0.00107 1.72535 A17 1.99540 -0.00026 -0.00110 -0.00234 -0.00341 1.99199 A18 2.12862 0.00020 0.00095 0.00188 0.00280 2.13142 A19 2.12806 0.00002 0.00006 0.00051 0.00055 2.12860 A20 2.13402 -0.00007 -0.00028 -0.00052 -0.00080 2.13321 A21 2.13710 0.00004 0.00020 0.00018 0.00038 2.13748 A22 1.99078 0.00005 0.00022 0.00037 0.00058 1.99136 D1 -0.02134 0.00058 0.00324 0.01243 0.01568 -0.00566 D2 -2.99162 0.00013 0.00305 0.00415 0.00720 -2.98442 D3 2.96226 0.00099 0.00336 0.01139 0.01477 2.97703 D4 -0.00801 0.00055 0.00317 0.00311 0.00629 -0.00173 D5 -2.89708 0.00015 0.00026 -0.00839 -0.00812 -2.90520 D6 -0.00245 0.00025 -0.00448 0.00263 -0.00184 -0.00429 D7 0.40930 -0.00028 0.00015 -0.00730 -0.00715 0.40215 D8 -2.97925 -0.00018 -0.00459 0.00372 -0.00087 -2.98012 D9 -0.43215 0.00112 -0.00243 0.00586 0.00344 -0.42871 D10 2.99661 0.00082 -0.00271 0.00372 0.00104 2.99764 D11 2.88813 0.00061 -0.00261 -0.00285 -0.00545 2.88269 D12 0.03371 0.00031 -0.00288 -0.00499 -0.00785 0.02585 D13 1.66567 0.00124 0.00173 -0.00618 -0.00441 1.66126 D14 -1.74061 0.00147 0.00200 -0.00421 -0.00216 -1.74277 D15 2.14294 -0.00028 -0.00408 -0.00347 -0.00761 2.13533 D16 0.24787 -0.00012 -0.00533 -0.00265 -0.00794 0.23994 D17 -2.03039 -0.00037 -0.00314 -0.00144 -0.00459 -2.03498 D18 2.14870 -0.00025 -0.00399 -0.00142 -0.00542 2.14328 D19 -1.22627 -0.00014 -0.00323 -0.00124 -0.00448 -1.23075 D20 -2.88751 0.00010 0.00130 0.00235 0.00366 -2.88385 D21 0.02071 0.00021 0.00205 0.00253 0.00459 0.02530 D22 -0.02642 -0.00009 0.00068 0.00216 0.00284 -0.02358 D23 2.88179 0.00002 0.00144 0.00234 0.00378 2.88557 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.030308 0.001800 NO RMS Displacement 0.006505 0.001200 NO Predicted change in Energy=-1.552624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449160 0.839935 -0.137391 2 1 0 -2.957593 1.799328 0.026789 3 6 0 -4.893725 0.844386 -0.143688 4 1 0 -5.381317 1.805526 0.021605 5 6 0 -5.607527 -0.306813 -0.158195 6 1 0 -5.215387 -1.242035 -0.543568 7 1 0 -6.682599 -0.315222 -0.031163 8 6 0 -2.742111 -0.313778 -0.143700 9 1 0 -3.139958 -1.254269 -0.507646 10 1 0 -1.671517 -0.333432 0.008053 11 6 0 -4.911332 -1.149003 1.751263 12 1 0 -5.492493 -2.025193 1.491005 13 1 0 -5.485938 -0.359887 2.220974 14 6 0 -3.558946 -1.166213 1.783024 15 1 0 -2.982898 -0.383635 2.259383 16 1 0 -2.983261 -2.046102 1.529033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090426 0.000000 3 C 1.444586 2.165545 0.000000 4 H 2.165843 2.423737 1.090347 0.000000 5 C 2.444179 3.390015 1.354615 2.132012 0.000000 6 H 2.760278 3.830513 2.148609 3.103962 1.084862 7 H 3.435230 4.283731 2.134812 2.488713 1.082584 8 C 1.353148 2.130896 2.443519 3.388832 2.865461 9 H 2.149042 3.105371 2.759079 3.829640 2.666212 10 H 2.134938 2.490584 3.434081 4.282282 3.939610 11 C 3.108188 3.934916 2.750409 3.455697 2.200000 12 H 3.877607 4.816286 3.356371 4.104376 2.384517 13 H 3.339150 3.983615 2.718936 3.088233 2.382865 14 C 2.779330 3.498632 3.088100 3.905748 2.950184 15 H 2.731126 3.122570 3.306667 3.943664 3.569210 16 H 3.365002 4.128526 3.847439 4.781008 3.571923 6 7 8 9 10 6 H 0.000000 7 H 1.809490 0.000000 8 C 2.671825 3.942095 0.000000 9 H 2.075776 3.695829 1.084095 0.000000 10 H 3.699846 5.011269 1.081475 1.808370 0.000000 11 C 2.316755 2.647568 2.999000 2.872545 3.768334 12 H 2.197638 2.580183 3.628471 3.181722 4.434080 13 H 2.914459 2.550708 3.622484 3.707952 4.409935 14 C 2.857023 3.711155 2.259674 2.330338 2.721477 15 H 3.684752 4.351904 2.416126 2.905017 2.605903 16 H 3.150331 4.372100 2.420151 2.190802 2.639563 11 12 13 14 15 11 C 0.000000 12 H 1.083139 0.000000 13 H 1.083284 1.818279 0.000000 14 C 1.352869 2.135820 2.134305 0.000000 15 H 2.136079 3.095672 2.503447 1.082210 0.000000 16 H 2.138137 2.509607 3.096044 1.081724 1.815821 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 -1.351104 -0.534494 -0.300101 2 1 0 -1.990247 -0.927405 -1.091394 3 6 0 -1.125395 0.892348 -0.297597 4 1 0 -1.606924 1.465828 -1.090130 5 6 0 -0.211903 1.465547 0.522133 6 1 0 0.114215 1.014098 1.453136 7 1 0 0.055648 2.511210 0.438504 8 6 0 -0.659533 -1.364723 0.514429 9 1 0 -0.187327 -1.039575 1.434516 10 1 0 -0.713325 -2.440672 0.419402 11 6 0 1.591230 0.465765 -0.245425 12 1 0 2.119786 0.967543 0.555847 13 1 0 1.455644 1.070903 -1.133641 14 6 0 1.407020 -0.874454 -0.257011 15 1 0 1.094881 -1.406381 -1.146281 16 1 0 1.755766 -1.515482 0.541479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3206847 3.7310399 2.3840863 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4289456780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000053 0.000185 -0.003665 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106402997126 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0051 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 -0.000121821 -0.000321529 0.000056025 2 1 0.000031450 -0.000014593 0.000013728 3 6 0.000205409 0.000082075 -0.000333673 4 1 0.000028856 -0.000090104 0.000030374 5 6 -0.007614364 0.009148951 -0.020273246 6 1 0.000179866 -0.000089951 0.000146026 7 1 0.000152124 -0.000013080 0.000067442 8 6 0.007165513 0.007872028 -0.016931532 9 1 -0.000010966 0.000037611 -0.000022014 10 1 -0.000035892 0.000036500 -0.000086353 11 6 0.007578559 -0.009236744 0.020502924 12 1 -0.000027116 0.000166932 -0.000087283 13 1 -0.000038889 0.000017088 0.000006016 14 6 -0.007459202 -0.007666988 0.016998348 15 1 -0.000000340 0.000073064 -0.000069994 16 1 -0.000033189 -0.000001258 -0.000016788 ------------------------------------------------------------------- Cartesian Forces: Max 0.020502924 RMS 0.006323911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019683140 RMS 0.003715814 Search for a local minimum. Step number 12 out of a maximum of 72 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 7 8 9 10 11 12 DE= -1.43D-05 DEPred=-1.55D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-02 DXNew= 3.2677D+00 1.0511D-01 Trust test= 9.24D-01 RLast= 3.50D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00960 0.01395 0.01957 0.02070 0.02346 Eigenvalues --- 0.02571 0.02907 0.03278 0.03704 0.04145 Eigenvalues --- 0.04750 0.06513 0.10838 0.11668 0.12660 Eigenvalues --- 0.14835 0.15798 0.15901 0.15921 0.16003 Eigenvalues --- 0.16032 0.16110 0.16243 0.21579 0.23418 Eigenvalues --- 0.31296 0.33930 0.34378 0.35498 0.35687 Eigenvalues --- 0.35778 0.35852 0.35892 0.35994 0.36180 Eigenvalues --- 0.38534 0.46396 0.60604 0.72841 0.80679 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.88338078D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77897 0.39368 -0.17555 -0.06173 0.06464 Iteration 1 RMS(Cart)= 0.00225141 RMS(Int)= 0.00001501 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06061 0.00000 0.00023 -0.00001 0.00022 2.06083 R2 2.72987 0.00000 -0.00002 -0.00033 -0.00034 2.72953 R3 2.55708 -0.00047 -0.00009 -0.00016 -0.00025 2.55683 R4 2.06046 -0.00009 0.00023 -0.00031 -0.00009 2.06037 R5 2.55985 0.00034 -0.00015 -0.00008 -0.00022 2.55963 R6 2.05009 0.00062 0.00056 0.00004 0.00060 2.05069 R7 2.04579 -0.00014 0.00025 -0.00045 -0.00020 2.04559 R8 4.15740 0.01968 0.00000 0.00000 0.00000 4.15740 R9 4.37803 0.00367 -0.00504 -0.00103 -0.00607 4.37197 R10 2.04864 -0.00002 -0.00004 0.00005 0.00001 2.04865 R11 2.04369 -0.00005 -0.00004 -0.00004 -0.00007 2.04362 R12 4.27017 0.01944 0.00000 0.00000 0.00000 4.27017 R13 2.04684 -0.00010 -0.00011 -0.00022 -0.00033 2.04651 R14 2.04711 0.00004 -0.00020 0.00027 0.00007 2.04718 R15 2.55655 -0.00045 -0.00006 0.00006 0.00000 2.55655 R16 2.04508 0.00002 -0.00011 0.00012 0.00001 2.04509 R17 2.04416 -0.00001 -0.00001 0.00001 0.00000 2.04417 A1 2.03615 -0.00030 0.00029 -0.00020 0.00008 2.03623 A2 2.11216 -0.00033 0.00021 -0.00038 -0.00017 2.11199 A3 2.12365 0.00068 -0.00046 0.00048 0.00003 2.12368 A4 2.03671 -0.00047 0.00013 0.00005 0.00016 2.03687 A5 2.12276 0.00116 -0.00043 -0.00004 -0.00043 2.12233 A6 2.11193 -0.00065 0.00015 -0.00023 -0.00009 2.11184 A7 2.14831 0.00047 0.00037 -0.00042 -0.00002 2.14830 A8 2.12778 -0.00046 0.00015 0.00019 0.00035 2.12813 A9 1.97571 -0.00004 -0.00038 0.00033 -0.00002 1.97569 A10 1.22490 0.00805 0.00215 0.00046 0.00260 1.22750 A11 2.15254 -0.00003 -0.00035 0.00010 -0.00024 2.15229 A12 2.13188 -0.00002 -0.00032 0.00019 -0.00013 2.13175 A13 1.97647 0.00003 -0.00005 -0.00004 -0.00009 1.97638 A14 1.22291 -0.00032 -0.00166 0.00086 -0.00081 1.22210 A15 1.97049 -0.00028 -0.00023 -0.00007 -0.00031 1.97018 A16 1.72535 0.00061 0.00062 -0.00177 -0.00112 1.72423 A17 1.99199 -0.00003 0.00013 -0.00078 -0.00063 1.99136 A18 2.13142 -0.00005 0.00013 0.00077 0.00089 2.13230 A19 2.12860 0.00005 0.00002 0.00038 0.00040 2.12900 A20 2.13321 0.00000 -0.00005 0.00000 -0.00004 2.13317 A21 2.13748 -0.00003 0.00004 -0.00008 -0.00003 2.13745 A22 1.99136 0.00004 0.00000 0.00018 0.00018 1.99154 D1 -0.00566 0.00027 0.00009 0.00123 0.00132 -0.00434 D2 -2.98442 -0.00001 0.00103 0.00276 0.00379 -2.98063 D3 2.97703 0.00056 0.00037 0.00049 0.00087 2.97790 D4 -0.00173 0.00028 0.00131 0.00202 0.00334 0.00161 D5 -2.90520 0.00018 0.00167 -0.00111 0.00057 -2.90463 D6 -0.00429 0.00008 -0.00212 0.00021 -0.00191 -0.00619 D7 0.40215 -0.00013 0.00137 -0.00036 0.00101 0.40316 D8 -2.98012 -0.00023 -0.00242 0.00096 -0.00147 -2.98158 D9 -0.42871 0.00066 -0.00066 -0.00139 -0.00202 -0.43073 D10 2.99764 0.00077 -0.00152 -0.00192 -0.00341 2.99424 D11 2.88269 0.00034 0.00033 0.00019 0.00052 2.88321 D12 0.02585 0.00045 -0.00053 -0.00034 -0.00086 0.02499 D13 1.66126 0.00172 0.00084 0.00139 0.00227 1.66353 D14 -1.74277 0.00155 0.00168 0.00187 0.00360 -1.73918 D15 2.13533 -0.00023 0.00021 -0.00120 -0.00103 2.13430 D16 0.23994 -0.00016 0.00047 -0.00063 -0.00014 0.23980 D17 -2.03498 -0.00047 0.00016 0.00017 0.00032 -2.03466 D18 2.14328 0.00001 0.00036 -0.00061 -0.00026 2.14303 D19 -1.23075 0.00007 0.00034 -0.00002 0.00031 -1.23044 D20 -2.88385 0.00000 -0.00124 -0.00071 -0.00194 -2.88578 D21 0.02530 0.00006 -0.00125 -0.00012 -0.00137 0.02393 D22 -0.02358 -0.00017 0.00009 0.00078 0.00087 -0.02271 D23 2.88557 -0.00011 0.00007 0.00137 0.00144 2.88701 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008980 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-2.789229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449269 0.840885 -0.138095 2 1 0 -2.957801 1.800394 0.026476 3 6 0 -4.893645 0.845309 -0.146262 4 1 0 -5.381598 1.806585 0.016853 5 6 0 -5.606875 -0.306150 -0.157017 6 1 0 -5.214351 -1.242609 -0.539879 7 1 0 -6.681633 -0.315145 -0.028281 8 6 0 -2.742229 -0.312686 -0.142664 9 1 0 -3.139481 -1.253146 -0.507352 10 1 0 -1.671678 -0.331916 0.009173 11 6 0 -4.911588 -1.150289 1.751911 12 1 0 -5.493984 -2.025115 1.490557 13 1 0 -5.485876 -0.360649 2.221216 14 6 0 -3.559185 -1.168079 1.782697 15 1 0 -2.982494 -0.385705 2.258625 16 1 0 -2.984078 -2.048091 1.527820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090542 0.000000 3 C 1.444407 2.165530 0.000000 4 H 2.165753 2.423825 1.090302 0.000000 5 C 2.443627 3.389512 1.354500 2.131814 0.000000 6 H 2.760053 3.830488 2.148764 3.104111 1.085179 7 H 3.434624 4.283156 2.134823 2.488748 1.082478 8 C 1.353016 2.130771 2.443268 3.388662 2.864689 9 H 2.148787 3.105171 2.758803 3.829340 2.666003 10 H 2.134708 2.490212 3.433816 4.282144 3.938789 11 C 3.110510 3.937123 2.754232 3.460411 2.200000 12 H 3.879088 4.817704 3.358410 4.106868 2.383712 13 H 3.340330 3.984741 2.722136 3.093056 2.381932 14 C 2.781628 3.501115 3.091180 3.909990 2.949312 15 H 2.732520 3.124440 3.309286 3.948085 3.567776 16 H 3.367173 4.131048 3.849773 4.784313 3.571007 6 7 8 9 10 6 H 0.000000 7 H 1.809651 0.000000 8 C 2.670940 3.941065 0.000000 9 H 2.075152 3.695429 1.084100 0.000000 10 H 3.698831 5.010123 1.081436 1.808288 0.000000 11 C 2.313545 2.645678 2.999519 2.873189 3.768804 12 H 2.193896 2.577087 3.629322 3.182964 4.435250 13 H 2.911224 2.547968 3.621854 3.707723 4.409316 14 C 2.852978 3.709018 2.259674 2.329745 2.721624 15 H 3.680637 4.349545 2.414383 2.903054 2.604067 16 H 3.146156 4.369949 2.420875 2.190436 2.640822 11 12 13 14 15 11 C 0.000000 12 H 1.082965 0.000000 13 H 1.083321 1.817794 0.000000 14 C 1.352870 2.136189 2.134568 0.000000 15 H 2.136059 3.095993 2.503787 1.082215 0.000000 16 H 2.138120 2.510287 3.096328 1.081726 1.815931 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 -1.351577 -0.536109 -0.299479 2 1 0 -1.990477 -0.929736 -1.090774 3 6 0 -1.129233 0.891076 -0.295525 4 1 0 -1.613666 1.464615 -1.086180 5 6 0 -0.213329 1.464436 0.521205 6 1 0 0.116610 1.012493 1.450991 7 1 0 0.054200 2.509930 0.436780 8 6 0 -0.657159 -1.365652 0.513105 9 1 0 -0.185437 -1.040484 1.433440 10 1 0 -0.709694 -2.441577 0.417567 11 6 0 1.591879 0.468121 -0.245987 12 1 0 2.118726 0.972019 0.554845 13 1 0 1.454126 1.073011 -1.134084 14 6 0 1.409323 -0.872333 -0.256583 15 1 0 1.097099 -1.405165 -1.145287 16 1 0 1.759092 -1.512342 0.542280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3245558 3.7270677 2.3820510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4229614587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 -0.000258 -0.000740 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106400075230 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0051 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 -0.000026845 -0.000171227 0.000080014 2 1 0.000001530 -0.000037439 -0.000015931 3 6 0.000134231 0.000086496 -0.000013698 4 1 0.000017859 -0.000048448 -0.000008039 5 6 -0.007673030 0.008867508 -0.020380497 6 1 0.000120009 0.000054406 0.000095853 7 1 0.000085923 0.000025899 -0.000026157 8 6 0.007303471 0.007770336 -0.017122470 9 1 -0.000018337 0.000011142 0.000006766 10 1 -0.000016649 0.000010558 -0.000013063 11 6 0.007641743 -0.009031046 0.020388069 12 1 -0.000000527 0.000030833 -0.000021253 13 1 0.000015830 0.000012906 0.000066752 14 6 -0.007549220 -0.007637012 0.017000545 15 1 -0.000002628 0.000054641 -0.000024078 16 1 -0.000033360 0.000000449 -0.000012813 ------------------------------------------------------------------- Cartesian Forces: Max 0.020388069 RMS 0.006324304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019542556 RMS 0.003699082 Search for a local minimum. Step number 13 out of a maximum of 72 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 7 8 9 10 11 12 13 DE= -2.92D-06 DEPred=-2.79D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 3.2677D+00 3.3932D-02 Trust test= 1.05D+00 RLast= 1.13D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00981 0.01374 0.02028 0.02235 0.02406 Eigenvalues --- 0.02536 0.02957 0.03304 0.03751 0.04270 Eigenvalues --- 0.04611 0.06662 0.10769 0.11588 0.12639 Eigenvalues --- 0.14775 0.15791 0.15847 0.15923 0.16014 Eigenvalues --- 0.16036 0.16109 0.16220 0.21595 0.23760 Eigenvalues --- 0.31665 0.34074 0.34331 0.35487 0.35653 Eigenvalues --- 0.35772 0.35858 0.35914 0.35994 0.36200 Eigenvalues --- 0.37605 0.46655 0.60970 0.73944 0.76236 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.73779422D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16365 -0.12719 -0.06700 0.01660 0.01394 Iteration 1 RMS(Cart)= 0.00109127 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 -0.00003 0.00006 -0.00001 0.00005 2.06088 R2 2.72953 0.00021 -0.00008 -0.00011 -0.00019 2.72934 R3 2.55683 -0.00024 -0.00004 -0.00018 -0.00022 2.55661 R4 2.06037 -0.00005 -0.00001 -0.00010 -0.00011 2.06026 R5 2.55963 0.00042 -0.00007 0.00009 0.00002 2.55965 R6 2.05069 0.00041 0.00015 -0.00013 0.00002 2.05071 R7 2.04559 -0.00009 -0.00002 -0.00023 -0.00025 2.04533 R8 4.15740 0.01954 0.00000 0.00000 0.00000 4.15740 R9 4.37197 0.00390 -0.00192 -0.00032 -0.00225 4.36972 R10 2.04865 -0.00001 0.00000 0.00001 0.00001 2.04866 R11 2.04362 -0.00002 -0.00002 -0.00004 -0.00005 2.04357 R12 4.27017 0.01943 0.00000 0.00000 0.00000 4.27017 R13 2.04651 -0.00002 -0.00011 -0.00005 -0.00017 2.04634 R14 2.04718 0.00003 -0.00001 0.00012 0.00011 2.04729 R15 2.55655 -0.00055 -0.00002 -0.00034 -0.00036 2.55619 R16 2.04509 0.00003 -0.00002 0.00007 0.00005 2.04514 R17 2.04417 -0.00002 0.00000 -0.00003 -0.00003 2.04413 A1 2.03623 -0.00034 -0.00003 0.00002 -0.00001 2.03623 A2 2.11199 -0.00033 -0.00008 -0.00014 -0.00022 2.11176 A3 2.12368 0.00072 0.00010 0.00028 0.00038 2.12407 A4 2.03687 -0.00044 0.00006 0.00009 0.00015 2.03703 A5 2.12233 0.00114 -0.00001 0.00000 -0.00001 2.12232 A6 2.11184 -0.00063 -0.00005 0.00004 0.00000 2.11183 A7 2.14830 0.00034 0.00005 -0.00055 -0.00050 2.14779 A8 2.12813 -0.00039 0.00010 0.00009 0.00019 2.12832 A9 1.97569 0.00004 -0.00002 0.00036 0.00034 1.97603 A10 1.22750 0.00790 0.00083 0.00016 0.00098 1.22848 A11 2.15229 -0.00002 0.00000 -0.00020 -0.00021 2.15209 A12 2.13175 0.00000 0.00003 -0.00004 -0.00001 2.13174 A13 1.97638 0.00002 0.00000 0.00004 0.00004 1.97641 A14 1.22210 -0.00030 -0.00058 0.00052 -0.00006 1.22204 A15 1.97018 -0.00027 -0.00005 0.00073 0.00069 1.97086 A16 1.72423 0.00068 -0.00003 -0.00127 -0.00130 1.72294 A17 1.99136 0.00004 -0.00017 -0.00020 -0.00037 1.99099 A18 2.13230 -0.00007 0.00023 0.00026 0.00049 2.13280 A19 2.12900 -0.00003 0.00010 0.00001 0.00012 2.12911 A20 2.13317 -0.00001 -0.00003 -0.00011 -0.00015 2.13302 A21 2.13745 -0.00003 0.00000 -0.00015 -0.00015 2.13730 A22 1.99154 0.00004 0.00004 0.00025 0.00029 1.99183 D1 -0.00434 0.00032 0.00097 0.00022 0.00119 -0.00315 D2 -2.98063 -0.00004 0.00093 -0.00068 0.00025 -2.98038 D3 2.97790 0.00066 0.00086 0.00137 0.00223 2.98013 D4 0.00161 0.00029 0.00082 0.00047 0.00129 0.00290 D5 -2.90463 0.00017 -0.00026 0.00077 0.00051 -2.90412 D6 -0.00619 0.00016 -0.00015 -0.00028 -0.00042 -0.00662 D7 0.40316 -0.00018 -0.00015 -0.00044 -0.00059 0.40257 D8 -2.98158 -0.00019 -0.00004 -0.00149 -0.00152 -2.98311 D9 -0.43073 0.00082 0.00022 0.00056 0.00078 -0.42995 D10 2.99424 0.00085 -0.00034 0.00096 0.00062 2.99486 D11 2.88321 0.00042 0.00017 -0.00038 -0.00022 2.88300 D12 0.02499 0.00044 -0.00039 0.00002 -0.00038 0.02462 D13 1.66353 0.00149 -0.00012 -0.00031 -0.00043 1.66310 D14 -1.73918 0.00140 0.00041 -0.00070 -0.00029 -1.73947 D15 2.13430 -0.00013 -0.00001 -0.00194 -0.00195 2.13235 D16 0.23980 -0.00014 0.00036 -0.00171 -0.00136 0.23844 D17 -2.03466 -0.00041 0.00027 -0.00126 -0.00099 -2.03566 D18 2.14303 0.00002 0.00024 0.00032 0.00056 2.14358 D19 -1.23044 0.00005 0.00027 0.00027 0.00054 -1.22990 D20 -2.88578 0.00009 -0.00047 0.00014 -0.00033 -2.88611 D21 0.02393 0.00012 -0.00044 0.00009 -0.00035 0.02359 D22 -0.02271 -0.00019 0.00026 0.00043 0.00069 -0.02202 D23 2.88701 -0.00016 0.00029 0.00038 0.00067 2.88768 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003224 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-6.152133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449396 0.840879 -0.137398 2 1 0 -2.958081 1.800518 0.027067 3 6 0 -4.893667 0.845175 -0.146236 4 1 0 -5.381893 1.806537 0.015147 5 6 0 -5.606788 -0.306367 -0.156625 6 1 0 -5.213276 -1.242939 -0.538219 7 1 0 -6.681540 -0.315542 -0.028976 8 6 0 -2.741866 -0.312255 -0.142419 9 1 0 -3.138880 -1.252673 -0.507491 10 1 0 -1.671208 -0.330944 0.008529 11 6 0 -4.911741 -1.150223 1.752515 12 1 0 -5.495144 -2.024263 1.491143 13 1 0 -5.485407 -0.360152 2.221987 14 6 0 -3.559512 -1.168646 1.782205 15 1 0 -2.982199 -0.386599 2.257978 16 1 0 -2.985165 -2.048913 1.526571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090571 0.000000 3 C 1.444305 2.165458 0.000000 4 H 2.165712 2.423849 1.090241 0.000000 5 C 2.443539 3.389447 1.354510 2.131770 0.000000 6 H 2.759390 3.829893 2.148493 3.103861 1.085188 7 H 3.434504 4.283105 2.134830 2.488824 1.082344 8 C 1.352901 2.130559 2.443339 3.388782 2.864963 9 H 2.148570 3.104902 2.758759 3.829233 2.666303 10 H 2.134576 2.489883 3.433869 4.282295 3.939120 11 C 3.110420 3.937109 2.754487 3.461491 2.200000 12 H 3.878953 4.817588 3.358044 4.106874 2.383017 13 H 3.339838 3.984162 2.722398 3.094414 2.382315 14 C 2.781222 3.501166 3.091008 3.910918 2.948547 15 H 2.731813 3.124264 3.309264 3.949515 3.567242 16 H 3.366779 4.131266 3.849209 4.784684 3.569667 6 7 8 9 10 6 H 0.000000 7 H 1.809749 0.000000 8 C 2.670337 3.941308 0.000000 9 H 2.074647 3.695623 1.084105 0.000000 10 H 3.698231 5.010496 1.081408 1.808292 0.000000 11 C 2.312355 2.646241 3.000220 2.874223 3.770114 12 H 2.192767 2.576437 3.630432 3.184630 4.437112 13 H 2.910689 2.549424 3.622117 3.708482 4.410031 14 C 2.850408 3.708803 2.259674 2.329528 2.722750 15 H 3.678280 4.349751 2.413544 2.902146 2.604192 16 H 3.142839 4.368923 2.420889 2.189757 2.642414 11 12 13 14 15 11 C 0.000000 12 H 1.082876 0.000000 13 H 1.083379 1.817552 0.000000 14 C 1.352680 2.136228 2.134513 0.000000 15 H 2.135825 3.095945 2.503607 1.082242 0.000000 16 H 2.137846 2.510351 3.096244 1.081708 1.816109 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 -1.352408 -0.533103 -0.299789 2 1 0 -1.992393 -0.925073 -1.091068 3 6 0 -1.127375 0.893556 -0.295115 4 1 0 -1.611883 1.468713 -1.084464 5 6 0 -0.209840 1.464676 0.521370 6 1 0 0.120037 1.010775 1.450234 7 1 0 0.059307 2.509697 0.437942 8 6 0 -0.660379 -1.364626 0.512620 9 1 0 -0.188176 -1.040779 1.433181 10 1 0 -0.716262 -2.440366 0.417207 11 6 0 1.593105 0.464810 -0.246521 12 1 0 2.120737 0.968556 0.553770 13 1 0 1.456259 1.069525 -1.134949 14 6 0 1.407369 -0.875024 -0.256038 15 1 0 1.093907 -1.407703 -1.144432 16 1 0 1.755634 -1.515081 0.543419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248745 3.7272890 2.3820118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4261895461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000072 -0.000019 0.001079 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106399244249 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0051 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 0.000032731 -0.000019463 0.000022588 2 1 -0.000009483 -0.000027578 0.000008044 3 6 0.000022970 0.000070973 -0.000031375 4 1 0.000009511 -0.000022899 0.000029301 5 6 -0.007570308 0.008885440 -0.020431151 6 1 0.000079164 0.000030216 0.000062070 7 1 0.000037894 0.000021399 -0.000006285 8 6 0.007322808 0.007688433 -0.017206147 9 1 -0.000009916 -0.000012103 0.000021217 10 1 -0.000010659 -0.000009037 0.000038572 11 6 0.007425391 -0.008941640 0.020366895 12 1 -0.000002330 -0.000034105 -0.000004280 13 1 0.000032323 0.000003752 0.000072541 14 6 -0.007370880 -0.007665769 0.017082162 15 1 0.000014478 0.000035684 -0.000015438 16 1 -0.000003692 -0.000003303 -0.000008715 ------------------------------------------------------------------- Cartesian Forces: Max 0.020431151 RMS 0.006320122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019576566 RMS 0.003704716 Search for a local minimum. Step number 14 out of a maximum of 72 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 7 8 9 10 11 12 13 14 DE= -8.31D-07 DEPred=-6.15D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.54D-03 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00962 0.01089 0.01909 0.02306 0.02426 Eigenvalues --- 0.02655 0.02996 0.03278 0.03639 0.04292 Eigenvalues --- 0.05144 0.07010 0.10812 0.11532 0.12431 Eigenvalues --- 0.14379 0.15483 0.15872 0.15948 0.16007 Eigenvalues --- 0.16035 0.16128 0.16383 0.21358 0.23490 Eigenvalues --- 0.31672 0.32531 0.34327 0.35265 0.35663 Eigenvalues --- 0.35760 0.35856 0.35974 0.36001 0.36160 Eigenvalues --- 0.36361 0.45543 0.60905 0.66008 0.76944 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.71532708D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37055 -0.24814 -0.09872 -0.04644 0.02275 Iteration 1 RMS(Cart)= 0.00149555 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06088 -0.00003 0.00005 -0.00004 0.00001 2.06089 R2 2.72934 0.00028 -0.00011 0.00003 -0.00008 2.72926 R3 2.55661 -0.00011 -0.00012 -0.00003 -0.00015 2.55646 R4 2.06026 -0.00002 -0.00007 -0.00006 -0.00013 2.06013 R5 2.55965 0.00041 -0.00001 0.00015 0.00013 2.55979 R6 2.05071 0.00043 0.00007 -0.00013 -0.00007 2.05064 R7 2.04533 -0.00004 -0.00013 -0.00014 -0.00027 2.04506 R8 4.15740 0.01958 0.00000 0.00000 0.00000 4.15740 R9 4.36972 0.00395 -0.00197 0.00053 -0.00144 4.36828 R10 2.04866 0.00001 0.00001 0.00003 0.00004 2.04870 R11 2.04357 -0.00001 -0.00003 -0.00002 -0.00005 2.04351 R12 4.27017 0.01946 0.00000 0.00000 0.00000 4.27017 R13 2.04634 0.00003 -0.00012 0.00005 -0.00007 2.04627 R14 2.04729 0.00002 0.00006 0.00007 0.00013 2.04742 R15 2.55619 -0.00030 -0.00014 -0.00014 -0.00028 2.55592 R16 2.04514 0.00003 0.00002 0.00008 0.00010 2.04524 R17 2.04413 0.00000 -0.00001 -0.00001 -0.00002 2.04411 A1 2.03623 -0.00031 -0.00003 0.00000 -0.00003 2.03620 A2 2.11176 -0.00026 -0.00013 -0.00009 -0.00022 2.11154 A3 2.12407 0.00062 0.00021 0.00000 0.00021 2.12427 A4 2.03703 -0.00042 0.00006 0.00006 0.00012 2.03715 A5 2.12232 0.00108 0.00000 -0.00015 -0.00015 2.12217 A6 2.11183 -0.00060 -0.00004 0.00000 -0.00004 2.11179 A7 2.14779 0.00039 -0.00009 -0.00049 -0.00058 2.14722 A8 2.12832 -0.00041 0.00008 0.00013 0.00021 2.12854 A9 1.97603 0.00003 0.00010 0.00044 0.00054 1.97656 A10 1.22848 0.00789 0.00085 -0.00021 0.00063 1.22911 A11 2.15209 0.00000 -0.00009 0.00005 -0.00004 2.15205 A12 2.13174 0.00001 0.00000 0.00016 0.00016 2.13190 A13 1.97641 0.00000 0.00001 0.00008 0.00008 1.97649 A14 1.22204 -0.00032 -0.00015 0.00060 0.00046 1.22250 A15 1.97086 -0.00031 0.00017 0.00116 0.00133 1.97219 A16 1.72294 0.00079 -0.00051 -0.00142 -0.00192 1.72102 A17 1.99099 0.00006 -0.00025 -0.00004 -0.00028 1.99071 A18 2.13280 -0.00009 0.00028 0.00009 0.00038 2.13317 A19 2.12911 -0.00005 0.00011 -0.00008 0.00003 2.12914 A20 2.13302 0.00000 -0.00007 -0.00005 -0.00012 2.13290 A21 2.13730 -0.00001 -0.00007 -0.00005 -0.00012 2.13717 A22 1.99183 0.00001 0.00013 0.00014 0.00027 1.99210 D1 -0.00315 0.00033 0.00103 0.00018 0.00121 -0.00194 D2 -2.98038 -0.00001 0.00085 0.00084 0.00168 -2.97869 D3 2.98013 0.00062 0.00133 -0.00045 0.00088 2.98101 D4 0.00290 0.00029 0.00115 0.00021 0.00135 0.00426 D5 -2.90412 0.00013 0.00010 -0.00091 -0.00081 -2.90493 D6 -0.00662 0.00019 -0.00031 0.00056 0.00025 -0.00637 D7 0.40257 -0.00018 -0.00023 -0.00026 -0.00049 0.40209 D8 -2.98311 -0.00012 -0.00064 0.00121 0.00057 -2.98254 D9 -0.42995 0.00082 0.00029 0.00023 0.00052 -0.42943 D10 2.99486 0.00083 -0.00013 -0.00021 -0.00035 2.99451 D11 2.88300 0.00045 0.00009 0.00091 0.00100 2.88400 D12 0.02462 0.00045 -0.00033 0.00047 0.00014 0.02475 D13 1.66310 0.00151 -0.00019 0.00002 -0.00017 1.66293 D14 -1.73947 0.00143 0.00020 0.00040 0.00060 -1.73887 D15 2.13235 -0.00011 -0.00059 -0.00227 -0.00286 2.12949 D16 0.23844 -0.00015 -0.00023 -0.00215 -0.00238 0.23606 D17 -2.03566 -0.00045 -0.00012 -0.00173 -0.00184 -2.03750 D18 2.14358 0.00002 0.00019 0.00041 0.00061 2.14419 D19 -1.22990 0.00005 0.00019 0.00061 0.00080 -1.22910 D20 -2.88611 0.00014 -0.00030 0.00026 -0.00004 -2.88616 D21 0.02359 0.00016 -0.00030 0.00045 0.00015 0.02373 D22 -0.02202 -0.00021 0.00034 0.00014 0.00048 -0.02154 D23 2.88768 -0.00019 0.00033 0.00034 0.00067 2.88835 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003388 0.001800 NO RMS Displacement 0.001495 0.001200 NO Predicted change in Energy=-4.682588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449606 0.841090 -0.137183 2 1 0 -2.958664 1.800731 0.028408 3 6 0 -4.893833 0.845004 -0.146798 4 1 0 -5.382487 1.806169 0.014001 5 6 0 -5.606511 -0.306901 -0.156658 6 1 0 -5.211718 -1.243405 -0.536992 7 1 0 -6.681148 -0.316673 -0.029299 8 6 0 -2.741569 -0.311637 -0.142469 9 1 0 -3.138132 -1.252131 -0.507898 10 1 0 -1.671086 -0.330119 0.009542 11 6 0 -4.911939 -1.149614 1.753160 12 1 0 -5.496828 -2.022815 1.492451 13 1 0 -5.484339 -0.358727 2.222964 14 6 0 -3.559842 -1.169370 1.781290 15 1 0 -2.981290 -0.387811 2.256481 16 1 0 -2.986772 -2.050200 1.524778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090576 0.000000 3 C 1.444264 2.165407 0.000000 4 H 2.165702 2.423871 1.090173 0.000000 5 C 2.443461 3.389314 1.354581 2.131754 0.000000 6 H 2.758624 3.829189 2.148198 3.103652 1.085153 7 H 3.434373 4.282945 2.134899 2.488947 1.082202 8 C 1.352820 2.130359 2.443374 3.388810 2.864981 9 H 2.148492 3.104803 2.758777 3.829191 2.666407 10 H 2.134571 2.489726 3.433869 4.282318 3.939002 11 C 3.110421 3.936317 2.754754 3.461610 2.200000 12 H 3.879275 4.817178 3.357845 4.106094 2.382425 13 H 3.339160 3.982256 2.722762 3.094619 2.383319 14 C 2.781122 3.500787 3.091077 3.911417 2.947601 15 H 2.731143 3.123225 3.309592 3.950697 3.566730 16 H 3.366881 4.131536 3.848799 4.784713 3.567822 6 7 8 9 10 6 H 0.000000 7 H 1.809920 0.000000 8 C 2.669359 3.941208 0.000000 9 H 2.073808 3.695552 1.084126 0.000000 10 H 3.697143 5.010231 1.081380 1.808335 0.000000 11 C 2.311593 2.645951 3.001020 2.875636 3.770266 12 H 2.192580 2.574734 3.632155 3.187287 4.438529 13 H 2.911071 2.550845 3.622192 3.709510 4.409190 14 C 2.847562 3.707813 2.259674 2.329179 2.722285 15 H 3.675641 4.349575 2.412100 2.900593 2.601672 16 H 3.138821 4.366771 2.421248 2.188972 2.643038 11 12 13 14 15 11 C 0.000000 12 H 1.082840 0.000000 13 H 1.083448 1.817414 0.000000 14 C 1.352534 2.136284 2.134457 0.000000 15 H 2.135668 3.095950 2.503442 1.082295 0.000000 16 H 2.137634 2.510413 3.096188 1.081697 1.816303 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 -1.353375 -0.530283 -0.300117 2 1 0 -1.993325 -0.920697 -1.092200 3 6 0 -1.125847 0.895935 -0.294505 4 1 0 -1.609477 1.472570 -1.083221 5 6 0 -0.206610 1.464658 0.521858 6 1 0 0.123050 1.008631 1.449717 7 1 0 0.064762 2.509011 0.439137 8 6 0 -0.663472 -1.363646 0.512080 9 1 0 -0.190858 -1.041213 1.432951 10 1 0 -0.720831 -2.439191 0.415670 11 6 0 1.594091 0.461885 -0.247507 12 1 0 2.122857 0.966021 0.551740 13 1 0 1.457820 1.065753 -1.136682 14 6 0 1.405629 -0.877433 -0.255088 15 1 0 1.090819 -1.410634 -1.142756 16 1 0 1.752690 -1.516943 0.545314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3254220 3.7272934 2.3820621 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4298895949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000020 0.000982 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106398722238 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0051 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 0.000060690 0.000062836 0.000019987 2 1 -0.000014359 -0.000005867 -0.000012468 3 6 -0.000072170 -0.000013639 0.000011534 4 1 0.000000262 0.000009174 0.000016644 5 6 -0.007439262 0.008962859 -0.020426496 6 1 0.000033684 -0.000008435 0.000008136 7 1 -0.000015218 0.000022091 -0.000019345 8 6 0.007327585 0.007606463 -0.017177472 9 1 0.000002136 -0.000006183 -0.000005496 10 1 0.000006231 -0.000002424 0.000009545 11 6 0.007261483 -0.008875674 0.020355267 12 1 0.000001881 -0.000067901 0.000005838 13 1 0.000046906 -0.000009181 0.000055732 14 6 -0.007233257 -0.007672839 0.017158729 15 1 0.000017018 0.000003334 0.000002682 16 1 0.000016388 -0.000004614 -0.000002819 ------------------------------------------------------------------- Cartesian Forces: Max 0.020426496 RMS 0.006309748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019584505 RMS 0.003710347 Search for a local minimum. Step number 15 out of a maximum of 72 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 7 8 9 10 11 12 13 14 15 DE= -5.22D-07 DEPred=-4.68D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.20D-03 DXMaxT set to 1.94D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00878 0.01000 0.01904 0.02257 0.02415 Eigenvalues --- 0.02760 0.03097 0.03319 0.03752 0.04242 Eigenvalues --- 0.04787 0.06787 0.10916 0.11708 0.12187 Eigenvalues --- 0.13339 0.15425 0.15867 0.15955 0.16008 Eigenvalues --- 0.16033 0.16138 0.16329 0.21294 0.23672 Eigenvalues --- 0.31309 0.32296 0.34370 0.35160 0.35719 Eigenvalues --- 0.35728 0.35844 0.35997 0.36008 0.36266 Eigenvalues --- 0.36828 0.44646 0.60900 0.68844 0.85084 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.70883296D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33322 -0.22185 -0.26786 0.13311 0.02339 Iteration 1 RMS(Cart)= 0.00111635 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000116 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06089 -0.00001 -0.00005 0.00000 -0.00005 2.06084 R2 2.72926 0.00031 -0.00002 0.00007 0.00005 2.72932 R3 2.55646 -0.00002 -0.00006 0.00007 0.00001 2.55647 R4 2.06013 0.00001 -0.00004 0.00000 -0.00004 2.06009 R5 2.55979 0.00033 0.00007 -0.00005 0.00002 2.55981 R6 2.05064 0.00047 -0.00015 0.00010 -0.00005 2.05059 R7 2.04506 0.00001 -0.00011 0.00002 -0.00009 2.04498 R8 4.15740 0.01958 0.00000 0.00000 0.00000 4.15740 R9 4.36828 0.00398 0.00023 0.00026 0.00048 4.36876 R10 2.04870 0.00001 0.00001 0.00001 0.00003 2.04873 R11 2.04351 0.00001 -0.00001 0.00000 -0.00001 2.04350 R12 4.27017 0.01952 0.00000 0.00000 0.00000 4.27017 R13 2.04627 0.00005 0.00005 0.00007 0.00012 2.04639 R14 2.04742 -0.00001 0.00005 -0.00003 0.00002 2.04744 R15 2.55592 -0.00012 -0.00015 0.00021 0.00006 2.55598 R16 2.04524 0.00001 0.00004 0.00002 0.00007 2.04531 R17 2.04411 0.00001 -0.00001 0.00002 0.00002 2.04413 A1 2.03620 -0.00030 -0.00001 -0.00004 -0.00004 2.03615 A2 2.11154 -0.00022 -0.00007 0.00008 0.00002 2.11156 A3 2.12427 0.00057 0.00009 -0.00001 0.00008 2.12435 A4 2.03715 -0.00041 -0.00001 -0.00001 -0.00002 2.03713 A5 2.12217 0.00104 0.00006 -0.00002 0.00003 2.12220 A6 2.11179 -0.00057 -0.00003 0.00002 -0.00001 2.11179 A7 2.14722 0.00040 -0.00015 -0.00008 -0.00023 2.14699 A8 2.12854 -0.00042 -0.00001 -0.00009 -0.00010 2.12843 A9 1.97656 0.00001 0.00016 0.00014 0.00030 1.97686 A10 1.22911 0.00788 -0.00009 -0.00011 -0.00021 1.22891 A11 2.15205 0.00000 -0.00002 -0.00001 -0.00003 2.15202 A12 2.13190 0.00000 0.00005 -0.00004 0.00001 2.13191 A13 1.97649 0.00000 0.00006 -0.00003 0.00003 1.97652 A14 1.22250 -0.00035 0.00008 0.00028 0.00036 1.22286 A15 1.97219 -0.00036 0.00070 0.00069 0.00139 1.97358 A16 1.72102 0.00090 -0.00059 -0.00062 -0.00121 1.71981 A17 1.99071 0.00007 0.00004 0.00008 0.00012 1.99083 A18 2.13317 -0.00009 -0.00002 -0.00005 -0.00007 2.13310 A19 2.12914 -0.00007 -0.00005 -0.00009 -0.00014 2.12900 A20 2.13290 0.00001 -0.00003 0.00003 0.00000 2.13290 A21 2.13717 0.00001 -0.00006 0.00007 0.00001 2.13718 A22 1.99210 -0.00002 0.00008 -0.00007 0.00001 1.99211 D1 -0.00194 0.00033 -0.00004 -0.00009 -0.00013 -0.00208 D2 -2.97869 -0.00004 -0.00017 0.00002 -0.00015 -2.97885 D3 2.98101 0.00064 0.00006 0.00015 0.00021 2.98122 D4 0.00426 0.00028 -0.00008 0.00027 0.00019 0.00445 D5 -2.90493 0.00016 -0.00011 0.00035 0.00023 -2.90470 D6 -0.00637 0.00017 0.00038 -0.00007 0.00031 -0.00606 D7 0.40209 -0.00016 -0.00022 0.00010 -0.00012 0.40197 D8 -2.98254 -0.00015 0.00027 -0.00031 -0.00004 -2.98258 D9 -0.42943 0.00083 0.00050 0.00007 0.00057 -0.42887 D10 2.99451 0.00085 0.00046 0.00018 0.00064 2.99515 D11 2.88400 0.00043 0.00036 0.00019 0.00055 2.88454 D12 0.02475 0.00045 0.00032 0.00030 0.00062 0.02537 D13 1.66293 0.00151 -0.00036 -0.00009 -0.00045 1.66248 D14 -1.73887 0.00142 -0.00035 -0.00022 -0.00057 -1.73944 D15 2.12949 -0.00009 -0.00083 -0.00109 -0.00192 2.12757 D16 0.23606 -0.00014 -0.00074 -0.00111 -0.00184 0.23422 D17 -2.03750 -0.00047 -0.00067 -0.00095 -0.00162 -2.03911 D18 2.14419 0.00004 0.00043 0.00033 0.00076 2.14495 D19 -1.22910 0.00004 0.00038 0.00048 0.00087 -1.22824 D20 -2.88616 0.00018 0.00017 0.00028 0.00045 -2.88571 D21 0.02373 0.00018 0.00012 0.00044 0.00056 0.02429 D22 -0.02154 -0.00022 0.00003 0.00000 0.00004 -0.02150 D23 2.88835 -0.00022 -0.00002 0.00016 0.00015 2.88850 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002629 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-1.739515D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449772 0.841189 -0.136838 2 1 0 -2.959228 1.800985 0.028845 3 6 0 -4.894026 0.844645 -0.146772 4 1 0 -5.382990 1.805628 0.014029 5 6 0 -5.606383 -0.307471 -0.156947 6 1 0 -5.210860 -1.243791 -0.536897 7 1 0 -6.681069 -0.317407 -0.030404 8 6 0 -2.741274 -0.311259 -0.142343 9 1 0 -3.137453 -1.251810 -0.508082 10 1 0 -1.670817 -0.329378 0.009859 11 6 0 -4.912150 -1.148806 1.753602 12 1 0 -5.498038 -2.021605 1.493537 13 1 0 -5.483339 -0.357336 2.223921 14 6 0 -3.560023 -1.169875 1.780819 15 1 0 -2.980376 -0.388917 2.255743 16 1 0 -2.987965 -2.051199 1.523705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090547 0.000000 3 C 1.444292 2.165380 0.000000 4 H 2.165695 2.423811 1.090152 0.000000 5 C 2.443521 3.389326 1.354594 2.131742 0.000000 6 H 2.758372 3.828912 2.148056 3.103563 1.085125 7 H 3.434378 4.282896 2.134814 2.488828 1.082157 8 C 1.352824 2.130348 2.443455 3.388852 2.865148 9 H 2.148490 3.104772 2.758843 3.829224 2.666586 10 H 2.134579 2.489741 3.433940 4.282347 3.939160 11 C 3.110047 3.935729 2.754196 3.460706 2.200000 12 H 3.879318 4.816957 3.357207 4.104862 2.382036 13 H 3.338419 3.980935 2.722542 3.093882 2.384567 14 C 2.780997 3.500911 3.090868 3.911314 2.947247 15 H 2.730922 3.123330 3.309956 3.951438 3.567018 16 H 3.366983 4.132161 3.848308 4.784389 3.566691 6 7 8 9 10 6 H 0.000000 7 H 1.810038 0.000000 8 C 2.669109 3.941390 0.000000 9 H 2.073622 3.695740 1.084140 0.000000 10 H 3.696891 5.010429 1.081376 1.808360 0.000000 11 C 2.311847 2.646314 3.001466 2.876695 3.770723 12 H 2.193201 2.574150 3.633337 3.189267 4.439883 13 H 2.912416 2.553064 3.622189 3.710405 4.408875 14 C 2.846495 3.707851 2.259674 2.329023 2.722469 15 H 3.674875 4.350484 2.411228 2.899653 2.600478 16 H 3.136757 4.365811 2.421563 2.188498 2.644103 11 12 13 14 15 11 C 0.000000 12 H 1.082902 0.000000 13 H 1.083458 1.817545 0.000000 14 C 1.352565 2.136323 2.134409 0.000000 15 H 2.135727 3.096006 2.503364 1.082330 0.000000 16 H 2.137675 2.510429 3.096186 1.081707 1.816348 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 -1.353823 -0.528564 -0.300506 2 1 0 -1.994167 -0.917830 -1.092796 3 6 0 -1.124482 0.897390 -0.294365 4 1 0 -1.607187 1.474870 -1.082999 5 6 0 -0.204742 1.464724 0.522419 6 1 0 0.124327 1.007584 1.449906 7 1 0 0.067446 2.508874 0.440386 8 6 0 -0.665397 -1.363129 0.511716 9 1 0 -0.192696 -1.041591 1.432870 10 1 0 -0.724156 -2.438561 0.414936 11 6 0 1.594402 0.460191 -0.248292 12 1 0 2.124049 0.964670 0.550239 13 1 0 1.458661 1.063016 -1.138268 14 6 0 1.404621 -0.878980 -0.254282 15 1 0 1.089288 -1.412945 -1.141348 16 1 0 1.750960 -1.517878 0.546935 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3250021 3.7277126 2.3822469 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4305010788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 0.000032 0.000601 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106398461352 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0051 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 0.000045212 0.000056879 -0.000006005 2 1 -0.000006541 0.000004179 0.000001204 3 6 -0.000053564 -0.000018097 0.000008708 4 1 -0.000004035 0.000019921 0.000009361 5 6 -0.007386851 0.008993251 -0.020418543 6 1 0.000013737 -0.000032191 -0.000000470 7 1 -0.000029880 0.000001588 0.000000957 8 6 0.007302666 0.007617369 -0.017178769 9 1 0.000005065 -0.000002678 -0.000001723 10 1 0.000006469 -0.000003548 0.000008418 11 6 0.007293073 -0.008909212 0.020359418 12 1 0.000009161 -0.000034645 0.000009218 13 1 0.000037495 -0.000013081 0.000021687 14 6 -0.007244731 -0.007667454 0.017178698 15 1 0.000004119 -0.000013998 0.000007800 16 1 0.000008605 0.000001718 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.020418543 RMS 0.006311847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019582751 RMS 0.003711602 Search for a local minimum. Step number 16 out of a maximum of 72 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 7 8 9 10 11 12 13 14 15 16 DE= -2.61D-07 DEPred=-1.74D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.22D-03 DXMaxT set to 1.94D+00 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00720 0.01011 0.01862 0.02230 0.02369 Eigenvalues --- 0.02749 0.03177 0.03336 0.03714 0.04279 Eigenvalues --- 0.04686 0.05988 0.10642 0.11657 0.12055 Eigenvalues --- 0.12939 0.15573 0.15857 0.15931 0.16013 Eigenvalues --- 0.16033 0.16079 0.16213 0.21346 0.24032 Eigenvalues --- 0.31572 0.34044 0.34635 0.35244 0.35675 Eigenvalues --- 0.35739 0.35865 0.35967 0.36001 0.36272 Eigenvalues --- 0.38910 0.45099 0.60883 0.70924 0.82850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.70480560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64135 -0.63608 -0.21237 0.22279 -0.01569 Iteration 1 RMS(Cart)= 0.00072688 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06084 0.00000 -0.00004 0.00001 -0.00003 2.06080 R2 2.72932 0.00027 0.00007 0.00004 0.00011 2.72943 R3 2.55647 -0.00003 0.00005 0.00001 0.00005 2.55652 R4 2.06009 0.00002 0.00000 0.00004 0.00004 2.06013 R5 2.55981 0.00032 0.00001 0.00001 0.00002 2.55983 R6 2.05059 0.00051 -0.00003 0.00008 0.00005 2.05064 R7 2.04498 0.00003 -0.00001 0.00006 0.00005 2.04503 R8 4.15740 0.01958 0.00000 0.00000 0.00000 4.15740 R9 4.36876 0.00397 0.00067 -0.00038 0.00028 4.36904 R10 2.04873 0.00000 0.00001 -0.00001 0.00000 2.04873 R11 2.04350 0.00001 0.00000 0.00001 0.00001 2.04352 R12 4.27017 0.01953 0.00000 0.00000 0.00000 4.27017 R13 2.04639 0.00002 0.00010 -0.00002 0.00008 2.04647 R14 2.04744 -0.00002 -0.00001 -0.00006 -0.00007 2.04737 R15 2.55598 -0.00014 0.00011 -0.00003 0.00008 2.55606 R16 2.04531 0.00000 0.00003 -0.00003 0.00000 2.04531 R17 2.04413 0.00000 0.00002 -0.00002 -0.00001 2.04413 A1 2.03615 -0.00027 -0.00003 0.00002 0.00000 2.03615 A2 2.11156 -0.00020 0.00005 0.00005 0.00010 2.11166 A3 2.12435 0.00052 -0.00003 -0.00007 -0.00010 2.12425 A4 2.03713 -0.00038 -0.00004 0.00001 -0.00003 2.03709 A5 2.12220 0.00099 0.00002 -0.00005 -0.00003 2.12217 A6 2.11179 -0.00054 -0.00001 0.00006 0.00006 2.11184 A7 2.14699 0.00040 -0.00004 0.00003 -0.00001 2.14698 A8 2.12843 -0.00040 -0.00010 0.00006 -0.00003 2.12840 A9 1.97686 0.00000 0.00013 -0.00002 0.00010 1.97697 A10 1.22891 0.00788 -0.00029 0.00017 -0.00013 1.22878 A11 2.15202 0.00001 0.00002 0.00000 0.00002 2.15204 A12 2.13191 0.00000 0.00001 0.00000 0.00001 2.13192 A13 1.97652 -0.00001 0.00001 0.00000 0.00001 1.97653 A14 1.22286 -0.00038 0.00023 -0.00007 0.00017 1.22303 A15 1.97358 -0.00041 0.00075 0.00028 0.00103 1.97460 A16 1.71981 0.00097 -0.00053 -0.00006 -0.00060 1.71922 A17 1.99083 0.00006 0.00014 0.00011 0.00025 1.99109 A18 2.13310 -0.00008 -0.00013 -0.00005 -0.00018 2.13292 A19 2.12900 -0.00007 -0.00011 -0.00010 -0.00021 2.12879 A20 2.13290 0.00001 0.00003 0.00000 0.00002 2.13293 A21 2.13718 0.00001 0.00003 0.00000 0.00003 2.13721 A22 1.99211 -0.00001 -0.00005 -0.00001 -0.00006 1.99205 D1 -0.00208 0.00033 -0.00030 0.00027 -0.00004 -0.00212 D2 -2.97885 -0.00003 -0.00008 0.00009 0.00001 -2.97884 D3 2.98122 0.00063 -0.00031 0.00027 -0.00004 2.98117 D4 0.00445 0.00027 -0.00008 0.00009 0.00001 0.00445 D5 -2.90470 0.00016 0.00005 -0.00004 0.00001 -2.90469 D6 -0.00606 0.00016 0.00026 -0.00009 0.00017 -0.00589 D7 0.40197 -0.00015 0.00006 -0.00004 0.00002 0.40199 D8 -2.98258 -0.00015 0.00027 -0.00009 0.00018 -2.98240 D9 -0.42887 0.00082 0.00017 0.00030 0.00047 -0.42839 D10 2.99515 0.00085 0.00023 -0.00003 0.00019 2.99534 D11 2.88454 0.00042 0.00041 0.00012 0.00053 2.88508 D12 0.02537 0.00045 0.00046 -0.00021 0.00025 0.02562 D13 1.66248 0.00154 -0.00016 -0.00023 -0.00039 1.66209 D14 -1.73944 0.00145 -0.00024 0.00009 -0.00015 -1.73959 D15 2.12757 -0.00009 -0.00086 -0.00027 -0.00113 2.12643 D16 0.23422 -0.00013 -0.00092 -0.00031 -0.00122 0.23299 D17 -2.03911 -0.00048 -0.00083 -0.00030 -0.00113 -2.04025 D18 2.14495 0.00004 0.00037 0.00036 0.00073 2.14568 D19 -1.22824 0.00003 0.00045 0.00026 0.00071 -1.22752 D20 -2.88571 0.00019 0.00032 0.00025 0.00057 -2.88514 D21 0.02429 0.00018 0.00041 0.00015 0.00055 0.02484 D22 -0.02150 -0.00021 -0.00010 0.00011 0.00001 -0.02149 D23 2.88850 -0.00021 -0.00002 0.00001 -0.00001 2.88849 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000727 0.001200 YES Predicted change in Energy=-5.447451D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449899 0.841345 -0.136708 2 1 0 -2.959604 1.801212 0.029186 3 6 0 -4.894212 0.844478 -0.146844 4 1 0 -5.383390 1.805355 0.014077 5 6 0 -5.606278 -0.307828 -0.157285 6 1 0 -5.210292 -1.244108 -0.536932 7 1 0 -6.681029 -0.318006 -0.031063 8 6 0 -2.741246 -0.311037 -0.142286 9 1 0 -3.137237 -1.251588 -0.508231 10 1 0 -1.670823 -0.329071 0.010227 11 6 0 -4.912207 -1.148171 1.753759 12 1 0 -5.498665 -2.020769 1.494116 13 1 0 -5.482487 -0.356326 2.224466 14 6 0 -3.560045 -1.170218 1.780603 15 1 0 -2.979685 -0.389799 2.255546 16 1 0 -2.988665 -2.051878 1.523146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.444352 2.165418 0.000000 4 H 2.165742 2.423837 1.090172 0.000000 5 C 2.443562 3.389352 1.354606 2.131803 0.000000 6 H 2.758311 3.828846 2.148085 3.103674 1.085153 7 H 3.434452 4.282957 2.134828 2.488888 1.082185 8 C 1.352852 2.130418 2.443461 3.388878 2.865074 9 H 2.148525 3.104829 2.758815 3.829218 2.666461 10 H 2.134614 2.489864 3.433966 4.282399 3.939076 11 C 3.109724 3.935184 2.753774 3.460032 2.200000 12 H 3.879269 4.816678 3.356748 4.104025 2.381779 13 H 3.337810 3.979845 2.722336 3.093300 2.385458 14 C 2.781115 3.501055 3.090963 3.911423 2.947235 15 H 2.731245 3.123718 3.310640 3.952301 3.567557 16 H 3.367283 4.132682 3.848228 4.784375 3.566155 6 7 8 9 10 6 H 0.000000 7 H 1.810147 0.000000 8 C 2.668812 3.941359 0.000000 9 H 2.073268 3.695636 1.084141 0.000000 10 H 3.696555 5.010388 1.081383 1.808371 0.000000 11 C 2.311996 2.646412 3.001475 2.877119 3.770596 12 H 2.193517 2.573627 3.633780 3.190200 4.440286 13 H 2.913343 2.554483 3.621874 3.710705 4.408217 14 C 2.846005 3.707956 2.259674 2.328981 2.722300 15 H 3.674695 4.351285 2.410945 2.899305 2.599666 16 H 3.135609 4.365252 2.421860 2.188386 2.644559 11 12 13 14 15 11 C 0.000000 12 H 1.082947 0.000000 13 H 1.083422 1.817702 0.000000 14 C 1.352607 2.136295 2.134295 0.000000 15 H 2.135780 3.095980 2.503219 1.082332 0.000000 16 H 2.137728 2.510360 3.096110 1.081704 1.816314 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 -1.353578 -0.529006 -0.300747 2 1 0 -1.993599 -0.918343 -1.093240 3 6 0 -1.124686 0.897079 -0.294323 4 1 0 -1.607380 1.474505 -1.083030 5 6 0 -0.205298 1.464543 0.522787 6 1 0 0.124006 1.007106 1.450078 7 1 0 0.066452 2.508862 0.441094 8 6 0 -0.664993 -1.363389 0.511573 9 1 0 -0.192633 -1.041768 1.432874 10 1 0 -0.723176 -2.438842 0.414583 11 6 0 1.593938 0.460862 -0.248816 12 1 0 2.123599 0.966136 0.549263 13 1 0 1.457865 1.062677 -1.139381 14 6 0 1.405091 -0.878489 -0.253770 15 1 0 1.090279 -1.413405 -1.140449 16 1 0 1.751746 -1.516531 0.547989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248097 3.7278339 2.3823906 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4303772185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000018 -0.000188 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106398385211 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 1.0051 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 0.000008850 0.000017442 -0.000006353 2 1 -0.000002193 0.000002242 0.000002047 3 6 -0.000019181 -0.000019967 0.000002965 4 1 -0.000001106 0.000006591 -0.000001636 5 6 -0.007375787 0.008997540 -0.020387933 6 1 -0.000001631 -0.000016686 -0.000005942 7 1 -0.000012018 -0.000003921 0.000000649 8 6 0.007296627 0.007651872 -0.017160112 9 1 0.000003741 0.000000773 -0.000002821 10 1 0.000003127 -0.000000617 -0.000000909 11 6 0.007351350 -0.008958666 0.020378947 12 1 0.000004885 -0.000003405 0.000006932 13 1 0.000010185 -0.000003532 0.000000035 14 6 -0.007269897 -0.007660029 0.017171394 15 1 -0.000000562 -0.000011629 0.000005180 16 1 0.000003609 0.000001992 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.020387933 RMS 0.006313469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019570319 RMS 0.003710295 Search for a local minimum. Step number 17 out of a maximum of 72 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 7 8 9 10 11 12 13 14 15 16 17 DE= -7.61D-08 DEPred=-5.45D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.89D-03 DXMaxT set to 1.94D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00691 0.01017 0.01891 0.02249 0.02376 Eigenvalues --- 0.02775 0.03170 0.03326 0.03779 0.04330 Eigenvalues --- 0.04810 0.05568 0.10261 0.11676 0.11759 Eigenvalues --- 0.12916 0.15621 0.15796 0.15913 0.16014 Eigenvalues --- 0.16034 0.16052 0.16181 0.21288 0.23606 Eigenvalues --- 0.31606 0.34001 0.34252 0.35215 0.35516 Eigenvalues --- 0.35774 0.35862 0.35916 0.36009 0.36319 Eigenvalues --- 0.36516 0.45421 0.60923 0.69826 0.74796 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.69969055D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33261 -0.44739 0.05002 0.08087 -0.01610 Iteration 1 RMS(Cart)= 0.00011408 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 -0.00001 2.06079 R2 2.72943 0.00023 0.00003 -0.00001 0.00002 2.72945 R3 2.55652 -0.00007 0.00002 0.00000 0.00002 2.55654 R4 2.06013 0.00001 0.00002 0.00000 0.00002 2.06014 R5 2.55983 0.00030 0.00000 -0.00003 -0.00003 2.55980 R6 2.05064 0.00050 0.00003 0.00002 0.00004 2.05069 R7 2.04503 0.00001 0.00004 0.00000 0.00004 2.04508 R8 4.15740 0.01957 0.00000 0.00000 0.00000 4.15740 R9 4.36904 0.00396 0.00010 -0.00006 0.00003 4.36907 R10 2.04873 0.00000 -0.00001 0.00000 -0.00001 2.04872 R11 2.04352 0.00000 0.00001 0.00000 0.00001 2.04353 R12 4.27017 0.01953 0.00000 0.00000 0.00000 4.27017 R13 2.04647 0.00000 0.00002 -0.00002 0.00000 2.04647 R14 2.04737 -0.00001 -0.00003 0.00000 -0.00003 2.04734 R15 2.55606 -0.00017 0.00003 0.00004 0.00007 2.55613 R16 2.04531 -0.00001 -0.00001 -0.00001 -0.00002 2.04529 R17 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A1 2.03615 -0.00028 0.00001 -0.00001 0.00000 2.03615 A2 2.11166 -0.00022 0.00004 0.00001 0.00005 2.11171 A3 2.12425 0.00054 -0.00005 -0.00001 -0.00006 2.12419 A4 2.03709 -0.00038 -0.00001 0.00000 -0.00001 2.03708 A5 2.12217 0.00099 0.00000 -0.00001 -0.00001 2.12216 A6 2.11184 -0.00055 0.00002 0.00000 0.00003 2.11187 A7 2.14698 0.00039 0.00005 0.00000 0.00005 2.14703 A8 2.12840 -0.00039 -0.00001 0.00000 -0.00001 2.12839 A9 1.97697 0.00000 -0.00003 -0.00002 -0.00005 1.97692 A10 1.22878 0.00788 -0.00004 0.00003 -0.00002 1.22876 A11 2.15204 0.00000 0.00001 0.00001 0.00002 2.15205 A12 2.13192 0.00000 -0.00001 0.00000 -0.00001 2.13191 A13 1.97653 0.00000 -0.00001 -0.00001 -0.00002 1.97651 A14 1.22303 -0.00038 -0.00002 0.00003 0.00001 1.22304 A15 1.97460 -0.00043 0.00011 0.00005 0.00016 1.97476 A16 1.71922 0.00097 0.00004 -0.00007 -0.00002 1.71919 A17 1.99109 0.00004 0.00008 0.00001 0.00009 1.99118 A18 2.13292 -0.00006 -0.00007 0.00001 -0.00005 2.13287 A19 2.12879 -0.00006 -0.00005 -0.00002 -0.00007 2.12872 A20 2.13293 0.00000 0.00001 0.00001 0.00003 2.13296 A21 2.13721 0.00000 0.00001 0.00000 0.00002 2.13723 A22 1.99205 -0.00001 -0.00003 -0.00001 -0.00005 1.99201 D1 -0.00212 0.00033 -0.00006 0.00018 0.00012 -0.00199 D2 -2.97884 -0.00003 -0.00009 0.00019 0.00011 -2.97873 D3 2.98117 0.00063 -0.00006 0.00013 0.00007 2.98125 D4 0.00445 0.00027 -0.00009 0.00015 0.00006 0.00451 D5 -2.90469 0.00016 0.00004 0.00000 0.00004 -2.90465 D6 -0.00589 0.00015 0.00000 -0.00004 -0.00005 -0.00594 D7 0.40199 -0.00015 0.00004 0.00005 0.00009 0.40208 D8 -2.98240 -0.00016 0.00000 0.00000 0.00001 -2.98239 D9 -0.42839 0.00081 0.00007 -0.00009 -0.00002 -0.42841 D10 2.99534 0.00085 0.00002 0.00002 0.00004 2.99538 D11 2.88508 0.00041 0.00005 -0.00008 -0.00003 2.88504 D12 0.02562 0.00045 0.00000 0.00003 0.00003 0.02565 D13 1.66209 0.00155 -0.00007 0.00007 0.00000 1.66209 D14 -1.73959 0.00145 -0.00003 -0.00002 -0.00005 -1.73964 D15 2.12643 -0.00010 0.00000 -0.00005 -0.00005 2.12638 D16 0.23299 -0.00012 -0.00006 -0.00005 -0.00012 0.23288 D17 -2.04025 -0.00047 -0.00009 -0.00001 -0.00010 -2.04035 D18 2.14568 0.00003 0.00013 0.00008 0.00020 2.14588 D19 -1.22752 0.00003 0.00009 0.00009 0.00018 -1.22734 D20 -2.88514 0.00018 0.00014 0.00007 0.00021 -2.88493 D21 0.02484 0.00017 0.00011 0.00008 0.00019 0.02503 D22 -0.02149 -0.00019 -0.00002 0.00008 0.00006 -0.02144 D23 2.88849 -0.00019 -0.00005 0.00009 0.00004 2.88852 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.688877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4444 -DE/DX = 0.0002 ! ! R3 R(1,8) 1.3529 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0902 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3546 -DE/DX = 0.0003 ! ! R6 R(5,6) 1.0852 -DE/DX = 0.0005 ! ! R7 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2 -DE/DX = 0.0196 ! ! R9 R(6,11) 2.312 -DE/DX = 0.004 ! ! R10 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0814 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2597 -DE/DX = 0.0195 ! ! R13 R(11,12) 1.0829 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3526 -DE/DX = -0.0002 ! ! R16 R(14,15) 1.0823 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6629 -DE/DX = -0.0003 ! ! A2 A(2,1,8) 120.9892 -DE/DX = -0.0002 ! ! A3 A(3,1,8) 121.7104 -DE/DX = 0.0005 ! ! A4 A(1,3,4) 116.7168 -DE/DX = -0.0004 ! ! A5 A(1,3,5) 121.5914 -DE/DX = 0.001 ! ! A6 A(4,3,5) 120.9996 -DE/DX = -0.0005 ! ! A7 A(3,5,6) 123.0131 -DE/DX = 0.0004 ! ! A8 A(3,5,7) 121.9483 -DE/DX = -0.0004 ! ! A9 A(6,5,7) 113.272 -DE/DX = 0.0 ! ! A10 A(5,6,11) 70.404 -DE/DX = 0.0079 ! ! A11 A(1,8,9) 123.3025 -DE/DX = 0.0 ! ! A12 A(1,8,10) 122.1499 -DE/DX = 0.0 ! ! A13 A(9,8,10) 113.2469 -DE/DX = 0.0 ! ! A14 A(6,11,12) 70.0742 -DE/DX = -0.0004 ! ! A15 A(6,11,13) 113.1365 -DE/DX = -0.0004 ! ! A16 A(6,11,14) 98.5038 -DE/DX = 0.001 ! ! A17 A(12,11,13) 114.0809 -DE/DX = 0.0 ! ! A18 A(12,11,14) 122.2074 -DE/DX = -0.0001 ! ! A19 A(13,11,14) 121.9707 -DE/DX = -0.0001 ! ! A20 A(11,14,15) 122.2079 -DE/DX = 0.0 ! ! A21 A(11,14,16) 122.4531 -DE/DX = 0.0 ! ! A22 A(15,14,16) 114.1363 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1213 -DE/DX = 0.0003 ! ! D2 D(2,1,3,5) -170.6749 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 170.8087 -DE/DX = 0.0006 ! ! D4 D(8,1,3,5) 0.2551 -DE/DX = 0.0003 ! ! D5 D(2,1,8,9) -166.4265 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) -0.3375 -DE/DX = 0.0002 ! ! D7 D(3,1,8,9) 23.0321 -DE/DX = -0.0002 ! ! D8 D(3,1,8,10) -170.879 -DE/DX = -0.0002 ! ! D9 D(1,3,5,6) -24.545 -DE/DX = 0.0008 ! ! D10 D(1,3,5,7) 171.6204 -DE/DX = 0.0008 ! ! D11 D(4,3,5,6) 165.3027 -DE/DX = 0.0004 ! ! D12 D(4,3,5,7) 1.4682 -DE/DX = 0.0004 ! ! D13 D(3,5,6,11) 95.2308 -DE/DX = 0.0016 ! ! D14 D(7,5,6,11) -99.6709 -DE/DX = 0.0014 ! ! D15 D(5,6,11,12) 121.8356 -DE/DX = -0.0001 ! ! D16 D(5,6,11,13) 13.3496 -DE/DX = -0.0001 ! ! D17 D(5,6,11,14) -116.8975 -DE/DX = -0.0005 ! ! D18 D(6,11,14,15) 122.9384 -DE/DX = 0.0 ! ! D19 D(6,11,14,16) -70.3319 -DE/DX = 0.0 ! ! D20 D(12,11,14,15) -165.3062 -DE/DX = 0.0002 ! ! D21 D(12,11,14,16) 1.4235 -DE/DX = 0.0002 ! ! D22 D(13,11,14,15) -1.2316 -DE/DX = -0.0002 ! ! D23 D(13,11,14,16) 165.4981 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449899 0.841345 -0.136708 2 1 0 -2.959604 1.801212 0.029186 3 6 0 -4.894212 0.844478 -0.146844 4 1 0 -5.383390 1.805355 0.014077 5 6 0 -5.606278 -0.307828 -0.157285 6 1 0 -5.210292 -1.244108 -0.536932 7 1 0 -6.681029 -0.318006 -0.031063 8 6 0 -2.741246 -0.311037 -0.142286 9 1 0 -3.137237 -1.251588 -0.508231 10 1 0 -1.670823 -0.329071 0.010227 11 6 0 -4.912207 -1.148171 1.753759 12 1 0 -5.498665 -2.020769 1.494116 13 1 0 -5.482487 -0.356326 2.224466 14 6 0 -3.560045 -1.170218 1.780603 15 1 0 -2.979685 -0.389799 2.255546 16 1 0 -2.988665 -2.051878 1.523146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.444352 2.165418 0.000000 4 H 2.165742 2.423837 1.090172 0.000000 5 C 2.443562 3.389352 1.354606 2.131803 0.000000 6 H 2.758311 3.828846 2.148085 3.103674 1.085153 7 H 3.434452 4.282957 2.134828 2.488888 1.082185 8 C 1.352852 2.130418 2.443461 3.388878 2.865074 9 H 2.148525 3.104829 2.758815 3.829218 2.666461 10 H 2.134614 2.489864 3.433966 4.282399 3.939076 11 C 3.109724 3.935184 2.753774 3.460032 2.200000 12 H 3.879269 4.816678 3.356748 4.104025 2.381779 13 H 3.337810 3.979845 2.722336 3.093300 2.385458 14 C 2.781115 3.501055 3.090963 3.911423 2.947235 15 H 2.731245 3.123718 3.310640 3.952301 3.567557 16 H 3.367283 4.132682 3.848228 4.784375 3.566155 6 7 8 9 10 6 H 0.000000 7 H 1.810147 0.000000 8 C 2.668812 3.941359 0.000000 9 H 2.073268 3.695636 1.084141 0.000000 10 H 3.696555 5.010388 1.081383 1.808371 0.000000 11 C 2.311996 2.646412 3.001475 2.877119 3.770596 12 H 2.193517 2.573627 3.633780 3.190200 4.440286 13 H 2.913343 2.554483 3.621874 3.710705 4.408217 14 C 2.846005 3.707956 2.259674 2.328981 2.722300 15 H 3.674695 4.351285 2.410945 2.899305 2.599666 16 H 3.135609 4.365252 2.421860 2.188386 2.644559 11 12 13 14 15 11 C 0.000000 12 H 1.082947 0.000000 13 H 1.083422 1.817702 0.000000 14 C 1.352607 2.136295 2.134295 0.000000 15 H 2.135780 3.095980 2.503219 1.082332 0.000000 16 H 2.137728 2.510360 3.096110 1.081704 1.816314 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 -1.353578 -0.529006 -0.300747 2 1 0 -1.993599 -0.918343 -1.093240 3 6 0 -1.124686 0.897079 -0.294323 4 1 0 -1.607380 1.474505 -1.083030 5 6 0 -0.205298 1.464543 0.522787 6 1 0 0.124006 1.007106 1.450078 7 1 0 0.066452 2.508862 0.441094 8 6 0 -0.664993 -1.363389 0.511573 9 1 0 -0.192633 -1.041768 1.432874 10 1 0 -0.723176 -2.438842 0.414583 11 6 0 1.593938 0.460862 -0.248816 12 1 0 2.123599 0.966136 0.549263 13 1 0 1.457865 1.062677 -1.139381 14 6 0 1.405091 -0.878489 -0.253770 15 1 0 1.090279 -1.413405 -1.140449 16 1 0 1.751746 -1.516531 0.547989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248097 3.7278339 2.3823906 ********************************************************************** 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 -- -1.05798 -0.95913 -0.93415 -0.80530 -0.75249 Alpha occ. eigenvalues -- -0.66136 -0.62070 -0.58861 -0.53787 -0.51591 Alpha occ. eigenvalues -- -0.50839 -0.46063 -0.45387 -0.43916 -0.42914 Alpha occ. eigenvalues -- -0.33980 -0.33309 Alpha virt. eigenvalues -- 0.01607 0.03981 0.09115 0.17529 0.19498 Alpha virt. eigenvalues -- 0.20983 0.21587 0.21709 0.21992 0.22125 Alpha virt. eigenvalues -- 0.22896 0.23583 0.23752 0.23852 0.24649 Alpha virt. eigenvalues -- 0.24670 0.24896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134528 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143471 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846841 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861581 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.290379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861462 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854612 0.000000 0.000000 0.000000 14 C 0.000000 4.291237 0.000000 0.000000 15 H 0.000000 0.000000 0.854186 0.000000 16 H 0.000000 0.000000 0.000000 0.861569 Mulliken charges: 1 1 C -0.134528 2 H 0.136606 3 C -0.143471 4 H 0.137230 5 C -0.281390 6 H 0.153159 7 H 0.138419 8 C -0.290379 9 H 0.153489 10 H 0.139134 11 C -0.285204 12 H 0.138538 13 H 0.145388 14 C -0.291237 15 H 0.145814 16 H 0.138431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002078 3 C -0.006241 5 C 0.010188 8 C 0.002244 11 C -0.001278 14 C -0.006992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2748 Y= -0.0014 Z= 0.1233 Tot= 0.3012 N-N= 1.434303772185D+02 E-N=-2.448324566155D+02 KE=-2.102032714661D+01 1|1| IMPERIAL COLLEGE-CHWS-110|FOpt|RPM6|ZDO|C6H10|SL8514|20-Feb-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||cyclohexene modred pre-ts pm6||0,1|C,-3.4498989242,0.84134548,-0.1 36707668|H,-2.9596035068,1.8012122539,0.0291859966|C,-4.894211769,0.84 44784696,-0.1468444797|H,-5.383390207,1.8053545108,0.0140767876|C,-5.6 06278447,-0.3078278301,-0.157284603|H,-5.2102923272,-1.2441077881,-0.5 369319482|H,-6.6810287273,-0.318006398,-0.0310633668|C,-2.7412455353,- 0.3110374662,-0.1422862142|H,-3.1372365373,-1.2515883287,-0.5082314416 |H,-1.6708230309,-0.3290711238,0.0102274947|C,-4.9122066922,-1.1481711 621,1.7537590342|H,-5.4986645729,-2.0207686462,1.4941163102|H,-5.48248 70627,-0.3563259646,2.2244659668|C,-3.5600454889,-1.1702176564,1.78060 33109|H,-2.979685173,-0.3897992425,2.2555464091|H,-2.9886647384,-2.051 8776776,1.5231461015||Version=EM64W-G09RevD.01|State=1-A|HF=0.1063984| RMSD=5.147e-009|RMSF=6.313e-003|Dipole=-0.017343,-0.1100503,0.0403833| PG=C01 [X(C6H10)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 20:50:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" ----------------------------- cyclohexene modred pre-ts pm6 ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4498989242,0.84134548,-0.136707668 H,0,-2.9596035068,1.8012122539,0.0291859966 C,0,-4.894211769,0.8444784696,-0.1468444797 H,0,-5.383390207,1.8053545108,0.0140767876 C,0,-5.606278447,-0.3078278301,-0.157284603 H,0,-5.2102923272,-1.2441077881,-0.5369319482 H,0,-6.6810287273,-0.318006398,-0.0310633668 C,0,-2.7412455353,-0.3110374662,-0.1422862142 H,0,-3.1372365373,-1.2515883287,-0.5082314416 H,0,-1.6708230309,-0.3290711238,0.0102274947 C,0,-4.9122066922,-1.1481711621,1.7537590342 H,0,-5.4986645729,-2.0207686462,1.4941163102 H,0,-5.4824870627,-0.3563259646,2.2244659668 C,0,-3.5600454889,-1.1702176564,1.7806033109 H,0,-2.979685173,-0.3897992425,2.2555464091 H,0,-2.9886647384,-2.0518776776,1.5231461015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4444 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3529 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3546 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0822 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R9 R(6,11) 2.312 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0814 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.2597 frozen, calculate D2E/DX2 analyt! ! R13 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.3526 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0823 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.6629 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9892 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.7104 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.7168 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.5914 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.9996 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.0131 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.9483 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.272 calculate D2E/DX2 analytically ! ! A10 A(5,6,11) 70.404 calculate D2E/DX2 analytically ! ! A11 A(1,8,9) 123.3025 calculate D2E/DX2 analytically ! ! A12 A(1,8,10) 122.1499 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 113.2469 calculate D2E/DX2 analytically ! ! A14 A(6,11,12) 70.0742 calculate D2E/DX2 analytically ! ! A15 A(6,11,13) 113.1365 calculate D2E/DX2 analytically ! ! A16 A(6,11,14) 98.5038 calculate D2E/DX2 analytically ! ! A17 A(12,11,13) 114.0809 calculate D2E/DX2 analytically ! ! A18 A(12,11,14) 122.2074 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 121.9707 calculate D2E/DX2 analytically ! ! A20 A(11,14,15) 122.2079 calculate D2E/DX2 analytically ! ! A21 A(11,14,16) 122.4531 calculate D2E/DX2 analytically ! ! A22 A(15,14,16) 114.1363 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1213 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.6749 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 170.8087 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.2551 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -166.4265 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.3375 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 23.0321 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -170.879 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -24.545 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 171.6204 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 165.3027 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) 1.4682 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,11) 95.2308 calculate D2E/DX2 analytically ! ! D14 D(7,5,6,11) -99.6709 calculate D2E/DX2 analytically ! ! D15 D(5,6,11,12) 121.8356 calculate D2E/DX2 analytically ! ! D16 D(5,6,11,13) 13.3496 calculate D2E/DX2 analytically ! ! D17 D(5,6,11,14) -116.8975 calculate D2E/DX2 analytically ! ! D18 D(6,11,14,15) 122.9384 calculate D2E/DX2 analytically ! ! D19 D(6,11,14,16) -70.3319 calculate D2E/DX2 analytically ! ! D20 D(12,11,14,15) -165.3062 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,16) 1.4235 calculate D2E/DX2 analytically ! ! D22 D(13,11,14,15) -1.2316 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,16) 165.4981 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 -3.449899 0.841345 -0.136708 2 1 0 -2.959604 1.801212 0.029186 3 6 0 -4.894212 0.844478 -0.146844 4 1 0 -5.383390 1.805355 0.014077 5 6 0 -5.606278 -0.307828 -0.157285 6 1 0 -5.210292 -1.244108 -0.536932 7 1 0 -6.681029 -0.318006 -0.031063 8 6 0 -2.741246 -0.311037 -0.142286 9 1 0 -3.137237 -1.251588 -0.508231 10 1 0 -1.670823 -0.329071 0.010227 11 6 0 -4.912207 -1.148171 1.753759 12 1 0 -5.498665 -2.020769 1.494116 13 1 0 -5.482487 -0.356326 2.224466 14 6 0 -3.560045 -1.170218 1.780603 15 1 0 -2.979685 -0.389799 2.255546 16 1 0 -2.988665 -2.051878 1.523146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.444352 2.165418 0.000000 4 H 2.165742 2.423837 1.090172 0.000000 5 C 2.443562 3.389352 1.354606 2.131803 0.000000 6 H 2.758311 3.828846 2.148085 3.103674 1.085153 7 H 3.434452 4.282957 2.134828 2.488888 1.082185 8 C 1.352852 2.130418 2.443461 3.388878 2.865074 9 H 2.148525 3.104829 2.758815 3.829218 2.666461 10 H 2.134614 2.489864 3.433966 4.282399 3.939076 11 C 3.109724 3.935184 2.753774 3.460032 2.200000 12 H 3.879269 4.816678 3.356748 4.104025 2.381779 13 H 3.337810 3.979845 2.722336 3.093300 2.385458 14 C 2.781115 3.501055 3.090963 3.911423 2.947235 15 H 2.731245 3.123718 3.310640 3.952301 3.567557 16 H 3.367283 4.132682 3.848228 4.784375 3.566155 6 7 8 9 10 6 H 0.000000 7 H 1.810147 0.000000 8 C 2.668812 3.941359 0.000000 9 H 2.073268 3.695636 1.084141 0.000000 10 H 3.696555 5.010388 1.081383 1.808371 0.000000 11 C 2.311996 2.646412 3.001475 2.877119 3.770596 12 H 2.193517 2.573627 3.633780 3.190200 4.440286 13 H 2.913343 2.554483 3.621874 3.710705 4.408217 14 C 2.846005 3.707956 2.259674 2.328981 2.722300 15 H 3.674695 4.351285 2.410945 2.899305 2.599666 16 H 3.135609 4.365252 2.421860 2.188386 2.644559 11 12 13 14 15 11 C 0.000000 12 H 1.082947 0.000000 13 H 1.083422 1.817702 0.000000 14 C 1.352607 2.136295 2.134295 0.000000 15 H 2.135780 3.095980 2.503219 1.082332 0.000000 16 H 2.137728 2.510360 3.096110 1.081704 1.816314 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 -1.353578 -0.529006 -0.300747 2 1 0 -1.993599 -0.918343 -1.093240 3 6 0 -1.124686 0.897079 -0.294323 4 1 0 -1.607380 1.474505 -1.083030 5 6 0 -0.205298 1.464543 0.522787 6 1 0 0.124006 1.007106 1.450078 7 1 0 0.066452 2.508862 0.441094 8 6 0 -0.664993 -1.363389 0.511573 9 1 0 -0.192633 -1.041768 1.432874 10 1 0 -0.723176 -2.438842 0.414583 11 6 0 1.593938 0.460862 -0.248816 12 1 0 2.123599 0.966136 0.549263 13 1 0 1.457865 1.062677 -1.139381 14 6 0 1.405091 -0.878489 -0.253770 15 1 0 1.090279 -1.413405 -1.140449 16 1 0 1.751746 -1.516531 0.547989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248097 3.7278339 2.3823906 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4303772185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_pre_ts_modred_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106398385211 A.U. after 2 cycles NFock= 1 Conv=0.85D-09 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.32D-01 Max=2.70D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=1.97D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.02D-03 Max=4.38D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.08D-03 Max=7.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.41D-04 Max=8.41D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.36D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.30D-06 Max=5.48D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=9.55D-07 Max=7.77D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 5 RMS=1.41D-07 Max=6.99D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.01D-08 Max=9.05D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.00D-09 Max=9.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 49.57 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 -- -1.05798 -0.95913 -0.93415 -0.80530 -0.75249 Alpha occ. eigenvalues -- -0.66136 -0.62070 -0.58861 -0.53787 -0.51591 Alpha occ. eigenvalues -- -0.50839 -0.46063 -0.45387 -0.43916 -0.42914 Alpha occ. eigenvalues -- -0.33980 -0.33309 Alpha virt. eigenvalues -- 0.01607 0.03981 0.09115 0.17529 0.19498 Alpha virt. eigenvalues -- 0.20983 0.21587 0.21709 0.21992 0.22125 Alpha virt. eigenvalues -- 0.22896 0.23583 0.23752 0.23852 0.24649 Alpha virt. eigenvalues -- 0.24670 0.24896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134528 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143471 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846841 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861581 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.290379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285204 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861462 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854612 0.000000 0.000000 0.000000 14 C 0.000000 4.291237 0.000000 0.000000 15 H 0.000000 0.000000 0.854186 0.000000 16 H 0.000000 0.000000 0.000000 0.861569 Mulliken charges: 1 1 C -0.134528 2 H 0.136606 3 C -0.143471 4 H 0.137230 5 C -0.281390 6 H 0.153159 7 H 0.138419 8 C -0.290379 9 H 0.153489 10 H 0.139134 11 C -0.285204 12 H 0.138538 13 H 0.145388 14 C -0.291237 15 H 0.145814 16 H 0.138431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002078 3 C -0.006241 5 C 0.010188 8 C 0.002244 11 C -0.001278 14 C -0.006992 APT charges: 1 1 C -0.159302 2 H 0.151550 3 C -0.186592 4 H 0.154637 5 C -0.281399 6 H 0.136491 7 H 0.172643 8 C -0.301478 9 H 0.138698 10 H 0.172358 11 C -0.294375 12 H 0.156619 13 H 0.143944 14 C -0.305443 15 H 0.144855 16 H 0.156801 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007751 3 C -0.031955 5 C 0.027735 8 C 0.009578 11 C 0.006189 14 C -0.003787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2748 Y= -0.0014 Z= 0.1233 Tot= 0.3012 N-N= 1.434303772185D+02 E-N=-2.448324566171D+02 KE=-2.102032714556D+01 Exact polarizability: 48.688 2.611 66.199 12.929 -2.124 33.836 Approx polarizability: 37.580 2.468 55.909 12.968 -2.077 26.246 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 --- -280.5564 -99.3038 -91.0438 -47.1743 -0.0181 -0.0047 Low frequencies --- 0.0335 96.7101 206.0133 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.8419697 4.1701203 4.0287432 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 -- -280.5484 89.1961 204.1330 Red. masses -- 7.0840 2.0399 3.8322 Frc consts -- 0.3285 0.0096 0.0941 IR Inten -- 8.9708 0.2142 0.8573 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 0.00 0.03 -0.05 0.14 0.05 -0.06 2 1 0.02 -0.04 0.05 0.02 0.08 -0.10 0.28 0.00 -0.15 3 6 0.01 -0.05 -0.01 0.01 0.02 0.05 -0.11 0.09 0.06 4 1 0.02 0.04 0.06 0.00 0.08 0.10 -0.24 0.08 0.13 5 6 0.30 -0.17 -0.12 0.04 -0.05 0.07 -0.17 0.17 0.06 6 1 -0.10 -0.02 0.11 0.06 -0.11 0.03 0.00 0.15 -0.02 7 1 0.33 -0.18 -0.17 0.04 -0.04 0.14 -0.26 0.19 0.08 8 6 0.32 0.08 -0.10 -0.05 -0.03 -0.07 0.21 0.11 -0.05 9 1 -0.09 0.07 0.12 -0.09 -0.09 -0.03 0.03 0.15 0.03 10 1 0.41 0.08 -0.18 -0.05 -0.03 -0.14 0.33 0.10 -0.08 11 6 -0.35 0.10 0.13 -0.06 0.03 -0.18 -0.09 -0.20 -0.02 12 1 -0.05 -0.03 0.01 -0.01 0.28 -0.37 -0.18 -0.12 -0.01 13 1 -0.02 -0.03 -0.02 -0.20 -0.21 -0.32 -0.22 -0.21 0.00 14 6 -0.35 0.00 0.12 0.06 0.01 0.18 0.03 -0.21 0.01 15 1 -0.02 0.03 -0.02 0.12 -0.26 0.32 0.14 -0.27 0.00 16 1 -0.05 0.03 0.02 0.10 0.26 0.36 0.13 -0.17 0.01 4 5 6 A A A Frequencies -- 234.3479 320.5670 331.4216 Red. masses -- 2.8990 2.6885 1.8794 Frc consts -- 0.0938 0.1628 0.1216 IR Inten -- 0.7424 0.8749 0.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.03 -0.09 0.12 -0.02 0.04 -0.09 0.03 0.10 2 1 0.38 -0.08 -0.23 0.19 0.08 -0.08 -0.38 0.06 0.32 3 6 0.16 -0.02 -0.08 0.09 -0.02 0.07 0.12 0.00 -0.09 4 1 0.35 -0.03 -0.20 0.05 -0.12 0.00 0.42 -0.09 -0.34 5 6 -0.05 -0.04 0.16 0.03 0.23 -0.04 -0.04 0.04 0.06 6 1 -0.17 -0.12 0.17 0.13 0.46 0.03 -0.28 0.10 0.17 7 1 -0.06 -0.03 0.31 -0.09 0.24 -0.28 0.05 0.01 0.01 8 6 -0.05 0.05 0.17 -0.05 -0.22 -0.03 0.05 -0.01 -0.06 9 1 -0.17 0.16 0.19 -0.09 -0.47 0.07 0.29 -0.07 -0.17 10 1 -0.06 0.04 0.31 -0.15 -0.20 -0.27 -0.09 -0.01 -0.04 11 6 -0.10 0.02 -0.09 -0.06 0.01 0.00 -0.12 -0.01 0.02 12 1 -0.08 0.02 -0.10 -0.08 0.00 0.01 -0.19 0.04 0.03 13 1 -0.14 0.03 -0.07 -0.01 0.00 -0.01 -0.18 -0.03 0.01 14 6 -0.11 0.02 -0.09 -0.10 0.02 0.01 0.09 -0.04 -0.02 15 1 -0.15 0.03 -0.08 -0.07 0.02 -0.01 0.14 -0.08 -0.02 16 1 -0.10 0.01 -0.10 -0.14 0.02 0.03 0.17 -0.01 -0.03 7 8 9 A A A Frequencies -- 463.4099 566.2119 576.5914 Red. masses -- 3.3999 1.0622 2.3625 Frc consts -- 0.4302 0.2006 0.4628 IR Inten -- 4.8000 1.0321 1.3928 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.05 0.00 0.01 0.03 0.14 0.11 0.14 2 1 0.22 0.03 -0.20 0.03 0.00 0.00 0.17 0.02 0.12 3 6 -0.04 0.02 0.05 -0.01 0.01 0.01 -0.09 0.15 -0.14 4 1 -0.20 0.09 0.20 0.02 0.00 -0.01 -0.18 0.08 -0.11 5 6 0.14 -0.03 -0.10 0.00 -0.01 0.01 -0.05 -0.08 -0.06 6 1 0.11 0.02 -0.05 -0.06 -0.02 0.03 -0.20 -0.45 -0.17 7 1 0.15 -0.03 -0.14 0.06 -0.03 -0.01 0.15 -0.12 0.29 8 6 -0.15 0.00 0.09 0.00 0.00 0.01 0.02 -0.09 0.05 9 1 -0.12 0.02 0.06 -0.05 -0.01 0.05 0.08 -0.49 0.14 10 1 -0.19 0.00 0.14 0.05 0.01 -0.04 -0.21 -0.06 -0.27 11 6 -0.25 0.03 0.10 0.00 0.00 -0.04 0.00 0.00 0.00 12 1 -0.29 0.03 0.15 -0.42 0.04 0.22 0.04 0.00 -0.02 13 1 -0.30 0.05 0.11 0.45 -0.05 -0.13 -0.04 0.01 0.01 14 6 0.25 -0.04 -0.10 0.00 0.00 -0.04 0.00 0.00 0.01 15 1 0.32 -0.04 -0.12 0.48 -0.09 -0.15 -0.05 0.01 0.02 16 1 0.34 -0.06 -0.16 -0.45 0.09 0.23 0.04 -0.01 -0.02 10 11 12 A A A Frequencies -- 648.1411 767.4202 843.8419 Red. masses -- 1.1265 1.2476 1.0467 Frc consts -- 0.2788 0.4329 0.4391 IR Inten -- 23.9014 0.5818 13.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.04 0.08 0.00 -0.05 0.00 0.00 0.00 2 1 -0.27 0.01 0.21 0.01 0.01 0.00 0.02 0.00 -0.02 3 6 0.04 0.00 -0.03 -0.08 0.02 0.06 0.00 0.00 0.00 4 1 -0.27 0.08 0.23 0.06 0.00 -0.05 0.02 -0.01 -0.02 5 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.00 0.00 0.00 6 1 0.27 -0.14 -0.17 -0.34 0.17 0.22 0.01 0.00 -0.01 7 1 -0.30 0.12 0.27 0.42 -0.16 -0.37 0.00 0.00 0.00 8 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 9 1 0.35 0.07 -0.21 0.34 0.04 -0.20 0.01 -0.01 0.00 10 1 -0.37 -0.02 0.32 -0.41 -0.02 0.32 0.00 0.00 0.00 11 6 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.04 12 1 -0.09 0.00 0.06 0.03 0.00 -0.02 0.07 -0.44 0.23 13 1 0.06 0.00 0.00 0.04 -0.03 -0.03 0.11 0.41 0.25 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.02 0.00 -0.04 15 1 0.06 -0.02 0.00 -0.05 -0.01 0.03 -0.04 -0.42 0.27 16 1 -0.10 0.02 0.06 -0.02 0.01 0.02 0.23 0.40 0.21 13 14 15 A A A Frequencies -- 911.3369 943.8860 945.4904 Red. masses -- 1.3412 1.2024 1.0413 Frc consts -- 0.6563 0.6312 0.5485 IR Inten -- 3.5248 28.2710 1.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.06 -0.01 0.05 0.02 0.00 -0.01 2 1 -0.11 0.07 0.03 0.42 0.01 -0.34 -0.14 0.00 0.13 3 6 0.01 0.07 0.00 -0.05 0.02 0.05 -0.01 0.00 -0.01 4 1 -0.12 -0.03 0.02 0.41 -0.15 -0.36 0.00 0.00 -0.01 5 6 0.01 0.10 -0.02 0.03 0.01 -0.04 -0.01 0.00 0.01 6 1 -0.22 -0.32 -0.10 0.20 -0.16 -0.17 0.02 0.03 0.01 7 1 0.48 -0.03 0.27 -0.15 0.07 0.23 0.03 -0.02 -0.06 8 6 -0.02 -0.10 -0.02 0.02 -0.01 -0.04 0.00 0.00 0.01 9 1 -0.10 0.38 -0.10 0.21 0.09 -0.16 -0.08 0.01 0.05 10 1 0.45 -0.12 0.28 -0.15 -0.02 0.22 0.02 0.00 -0.01 11 6 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.03 12 1 -0.06 0.00 0.03 0.07 0.01 -0.04 0.46 -0.10 -0.22 13 1 -0.07 0.01 0.02 -0.09 0.00 0.03 -0.45 0.09 0.15 14 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 15 1 -0.08 0.01 0.03 0.08 0.00 -0.03 0.42 -0.07 -0.13 16 1 -0.05 0.01 0.03 -0.11 -0.01 0.05 -0.43 0.08 0.22 16 17 18 A A A Frequencies -- 982.1784 1016.4227 1043.2897 Red. masses -- 1.4586 1.0831 1.5530 Frc consts -- 0.8290 0.6593 0.9960 IR Inten -- 0.1081 7.1252 13.4884 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.08 0.02 -0.02 -0.01 0.02 0.06 0.08 2 1 -0.49 0.06 0.39 0.03 -0.05 0.00 0.05 0.22 -0.04 3 6 -0.10 0.04 0.08 0.02 0.01 -0.01 0.00 0.07 -0.08 4 1 0.48 -0.10 -0.39 0.06 0.04 -0.01 0.03 0.23 0.04 5 6 0.03 -0.02 -0.03 -0.03 -0.03 0.02 -0.04 -0.10 0.05 6 1 0.15 -0.01 -0.06 0.38 -0.06 -0.15 0.36 0.25 0.03 7 1 -0.20 0.05 0.08 0.21 -0.10 -0.25 -0.23 -0.05 -0.42 8 6 -0.03 -0.02 0.03 -0.03 0.03 0.03 0.01 -0.11 -0.05 9 1 -0.15 0.04 0.07 0.39 -0.06 -0.17 -0.26 0.34 -0.02 10 1 0.18 -0.01 -0.06 0.26 0.04 -0.26 0.18 -0.12 0.43 11 6 -0.01 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 12 1 -0.06 0.00 0.04 -0.27 0.06 0.13 -0.05 0.01 0.02 13 1 0.11 -0.01 -0.03 -0.27 0.05 0.09 0.01 0.01 0.01 14 6 0.01 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.00 15 1 -0.08 0.02 0.02 -0.29 0.04 0.09 -0.03 0.01 0.00 16 1 0.07 -0.02 -0.04 -0.28 0.02 0.13 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 1051.0550 1086.0659 1099.9371 Red. masses -- 1.1877 1.3068 1.2212 Frc consts -- 0.7730 0.9082 0.8705 IR Inten -- 5.9505 38.7536 160.1425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 0.02 2 1 -0.07 -0.02 0.04 0.06 0.04 -0.06 0.00 0.08 -0.01 3 6 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.02 4 1 0.06 -0.04 -0.04 -0.01 0.09 0.04 -0.04 -0.02 0.03 5 6 -0.03 0.02 0.01 0.03 -0.03 -0.01 0.07 -0.04 -0.06 6 1 0.27 -0.17 -0.18 -0.18 0.14 0.14 -0.39 0.13 0.19 7 1 0.29 -0.08 -0.11 -0.21 0.05 0.03 -0.29 0.08 0.15 8 6 0.03 0.01 -0.01 -0.09 -0.03 0.05 0.02 0.00 -0.02 9 1 -0.26 -0.08 0.16 0.45 0.07 -0.25 -0.13 0.04 0.04 10 1 -0.26 0.01 0.08 0.38 -0.02 -0.13 -0.07 0.00 0.07 11 6 0.07 -0.01 -0.03 0.05 -0.01 -0.01 0.08 -0.02 -0.03 12 1 -0.32 0.06 0.18 -0.03 0.04 0.01 -0.40 0.12 0.20 13 1 -0.34 0.11 0.12 -0.12 -0.01 0.02 -0.50 0.10 0.14 14 6 -0.07 0.01 0.04 -0.10 0.00 0.03 0.01 0.00 -0.01 15 1 0.36 0.01 -0.12 0.47 -0.06 -0.13 -0.23 -0.01 0.08 16 1 0.33 -0.03 -0.17 0.35 0.01 -0.15 -0.22 0.03 0.11 22 23 24 A A A Frequencies -- 1132.0140 1160.5257 1256.1379 Red. masses -- 1.5417 1.4356 1.1406 Frc consts -- 1.1640 1.1391 1.0604 IR Inten -- 0.3784 3.5654 0.7197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.09 0.05 -0.02 -0.04 -0.02 2 1 -0.01 0.00 0.01 -0.06 0.62 -0.12 -0.14 0.60 -0.21 3 6 0.00 0.00 0.00 0.04 -0.11 0.05 0.00 -0.04 0.02 4 1 0.02 0.00 -0.01 -0.25 -0.57 -0.13 0.33 0.53 0.22 5 6 -0.01 0.00 0.00 -0.05 -0.02 -0.02 -0.04 0.02 -0.05 6 1 0.06 -0.04 -0.04 -0.05 -0.22 -0.10 -0.14 -0.18 -0.10 7 1 0.03 -0.01 -0.02 0.01 -0.06 -0.11 -0.03 0.00 -0.07 8 6 0.01 0.00 0.00 -0.04 0.04 -0.02 0.04 0.00 0.05 9 1 -0.05 -0.02 0.03 0.02 0.22 -0.10 0.07 -0.21 0.10 10 1 -0.02 0.00 0.01 0.02 0.06 -0.11 0.03 -0.01 0.07 11 6 0.05 -0.01 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 0.47 -0.14 0.03 -0.01 -0.02 0.03 0.00 -0.02 13 1 -0.05 -0.44 -0.18 0.03 0.00 0.00 0.01 0.01 0.00 14 6 -0.06 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.43 0.18 0.02 -0.01 0.00 -0.01 0.01 -0.01 16 1 0.20 0.43 0.14 0.02 0.00 -0.01 -0.02 0.00 0.01 25 26 27 A A A Frequencies -- 1297.8324 1317.9672 1329.2934 Red. masses -- 1.2332 1.0193 1.1065 Frc consts -- 1.2238 1.0432 1.1520 IR Inten -- 1.9962 0.2438 0.7301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.04 -0.01 -0.01 -0.01 0.01 -0.02 0.02 2 1 -0.14 0.41 -0.18 -0.02 0.04 -0.02 -0.01 0.13 -0.04 3 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 -0.02 -0.02 -0.02 4 1 -0.25 -0.33 -0.18 -0.03 -0.03 -0.02 0.05 0.12 0.04 5 6 0.02 -0.03 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 6 1 0.20 0.37 0.14 0.02 0.02 0.01 0.15 0.30 0.07 7 1 0.12 -0.02 0.23 0.02 0.00 0.00 0.19 -0.04 0.30 8 6 0.03 0.02 0.03 0.00 0.00 0.01 0.02 -0.02 0.02 9 1 0.08 -0.42 0.14 0.01 -0.03 0.01 -0.05 0.34 -0.07 10 1 0.12 -0.02 0.23 0.02 0.00 0.00 -0.20 0.02 -0.30 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.00 12 1 -0.01 -0.04 0.03 -0.03 0.45 -0.25 0.02 -0.25 0.18 13 1 -0.02 -0.05 -0.03 0.17 0.43 0.25 -0.12 -0.25 -0.18 14 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.05 0.00 15 1 0.00 0.05 -0.03 0.04 -0.42 0.22 0.04 -0.30 0.19 16 1 0.01 0.05 0.03 -0.14 -0.39 -0.23 -0.10 -0.26 -0.20 28 29 30 A A A Frequencies -- 1331.3675 1364.7304 1597.2993 Red. masses -- 1.0997 1.6706 7.0053 Frc consts -- 1.1485 1.8332 10.5305 IR Inten -- 28.5073 22.0889 0.5298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.04 0.13 0.02 -0.09 0.21 -0.12 2 1 0.01 -0.10 0.03 0.08 -0.19 0.12 -0.04 0.06 -0.13 3 6 0.02 0.02 0.02 0.00 -0.14 0.02 -0.17 -0.18 -0.14 4 1 -0.05 -0.10 -0.03 0.13 0.15 0.12 -0.04 -0.01 -0.13 5 6 0.02 0.01 0.02 -0.07 -0.01 -0.07 0.11 0.13 0.16 6 1 -0.13 -0.28 -0.07 0.15 0.31 0.02 0.17 -0.15 0.00 7 1 -0.19 0.04 -0.28 0.31 -0.09 0.43 0.10 0.10 -0.05 8 6 -0.01 0.02 -0.02 -0.06 0.03 -0.07 0.06 -0.15 0.15 9 1 0.04 -0.32 0.07 0.04 -0.35 0.02 0.19 0.08 -0.01 10 1 0.19 -0.02 0.28 0.33 -0.02 0.44 0.05 -0.12 -0.03 11 6 0.01 0.05 0.00 0.00 0.00 0.00 0.11 0.37 -0.02 12 1 0.03 -0.29 0.20 -0.01 0.02 -0.01 -0.05 0.05 0.27 13 1 -0.13 -0.26 -0.19 0.00 0.01 0.01 -0.20 0.06 -0.15 14 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.38 -0.02 15 1 0.05 -0.31 0.20 0.00 -0.02 0.01 -0.20 0.00 -0.16 16 1 -0.12 -0.29 -0.21 -0.01 -0.02 -0.01 -0.05 -0.03 0.26 31 32 33 A A A Frequencies -- 1685.0067 1702.9491 2706.4216 Red. masses -- 8.6149 7.8507 1.0854 Frc consts -- 14.4114 13.4141 4.6839 IR Inten -- 2.0120 0.0775 0.5695 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.25 0.12 -0.22 0.30 -0.28 0.00 0.00 0.00 2 1 0.06 -0.07 0.12 -0.03 -0.31 -0.05 -0.01 -0.01 -0.02 3 6 0.23 0.25 0.18 0.25 0.15 0.23 0.00 0.00 0.00 4 1 0.06 -0.02 0.12 -0.08 -0.31 0.02 0.02 -0.02 0.03 5 6 -0.20 -0.14 -0.19 -0.21 -0.14 -0.20 0.00 -0.01 0.01 6 1 -0.08 0.15 -0.08 -0.07 0.14 -0.11 -0.05 0.06 -0.14 7 1 -0.03 -0.14 0.01 -0.01 -0.17 0.06 0.03 0.09 0.00 8 6 -0.10 0.15 -0.13 0.19 -0.25 0.25 0.00 0.00 0.00 9 1 -0.09 -0.08 -0.06 0.14 0.14 0.13 0.03 0.02 0.06 10 1 0.00 0.10 -0.01 -0.04 -0.20 -0.07 0.00 0.04 0.00 11 6 0.05 0.39 0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.06 12 1 0.09 0.02 0.19 0.02 -0.02 -0.02 0.25 0.27 0.37 13 1 -0.08 0.05 -0.19 0.00 -0.01 0.01 0.05 -0.30 0.39 14 6 -0.06 -0.39 0.00 0.01 0.03 0.00 0.02 0.00 0.05 15 1 -0.09 -0.03 -0.19 0.01 0.00 0.02 -0.13 -0.25 -0.36 16 1 0.07 -0.05 0.19 -0.04 0.00 0.00 -0.14 0.30 -0.33 34 35 36 A A A Frequencies -- 2710.8483 2713.2820 2739.1397 Red. masses -- 1.0886 1.0875 1.1064 Frc consts -- 4.7133 4.7170 4.8907 IR Inten -- 18.3584 17.8951 80.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 1 -0.07 -0.04 -0.08 -0.16 -0.10 -0.20 0.02 0.01 0.02 3 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 -0.11 0.13 -0.17 0.07 -0.08 0.11 0.02 -0.02 0.03 5 6 -0.01 0.06 -0.05 0.00 -0.03 0.02 0.00 0.00 0.00 6 1 0.23 -0.26 0.61 -0.11 0.13 -0.29 0.00 0.00 -0.01 7 1 -0.14 -0.45 0.01 0.07 0.23 0.00 0.01 0.04 0.00 8 6 -0.01 -0.03 -0.03 -0.02 -0.05 -0.05 0.00 0.00 0.00 9 1 0.16 0.09 0.32 0.30 0.16 0.59 -0.01 0.00 -0.02 10 1 0.00 0.24 0.01 0.00 0.48 0.01 0.00 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.06 12 1 0.01 0.01 0.02 -0.05 -0.05 -0.07 -0.24 -0.25 -0.35 13 1 0.01 -0.03 0.04 -0.01 0.05 -0.07 -0.05 0.28 -0.36 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 0.06 15 1 -0.02 -0.04 -0.06 0.02 0.04 0.06 -0.14 -0.28 -0.40 16 1 -0.03 0.07 -0.08 0.02 -0.04 0.04 -0.16 0.33 -0.37 37 38 39 A A A Frequencies -- 2751.1995 2760.6889 2767.0632 Red. masses -- 1.0748 1.0788 1.0507 Frc consts -- 4.7931 4.8441 4.7397 IR Inten -- 42.0844 141.8689 32.9716 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 2 1 0.41 0.24 0.49 0.38 0.23 0.47 0.07 0.04 0.09 3 6 0.02 -0.03 0.03 -0.03 0.02 -0.04 -0.01 0.00 -0.01 4 1 -0.30 0.34 -0.47 0.31 -0.36 0.49 0.07 -0.08 0.11 5 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.02 -0.02 6 1 -0.05 0.05 -0.12 0.04 -0.04 0.11 0.11 -0.16 0.31 7 1 0.05 0.15 0.00 -0.04 -0.13 0.00 0.12 0.46 -0.04 8 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.07 0.03 0.13 0.06 0.03 0.11 0.01 0.01 0.02 10 1 0.00 0.17 0.01 0.00 0.13 0.01 0.00 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.01 12 1 0.01 0.01 0.01 0.06 0.06 0.10 -0.22 -0.21 -0.34 13 1 0.00 0.02 -0.02 -0.01 0.06 -0.09 0.07 -0.28 0.42 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 15 1 0.01 0.02 0.03 -0.03 -0.04 -0.07 0.08 0.13 0.22 16 1 -0.01 0.01 -0.01 0.04 -0.07 0.09 -0.08 0.13 -0.18 40 41 42 A A A Frequencies -- 2769.3356 2776.5897 2779.3875 Red. masses -- 1.0525 1.0527 1.0535 Frc consts -- 4.7556 4.7816 4.7949 IR Inten -- 51.0931 46.2356 149.5827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.05 -0.03 -0.07 -0.03 -0.02 -0.03 -0.01 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 0.02 -0.03 -0.01 0.01 -0.01 0.03 -0.03 0.04 5 6 -0.02 -0.02 -0.02 -0.02 -0.03 -0.02 0.00 0.00 0.00 6 1 0.08 -0.12 0.24 0.11 -0.15 0.30 0.02 -0.02 0.05 7 1 0.10 0.38 -0.03 0.13 0.49 -0.04 0.01 0.04 0.00 8 6 0.01 -0.03 0.03 -0.01 0.03 -0.02 0.01 -0.02 0.02 9 1 -0.18 -0.13 -0.35 0.14 0.10 0.27 -0.11 -0.08 -0.23 10 1 0.03 0.55 0.05 -0.02 -0.46 -0.04 0.02 0.34 0.03 11 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 -0.03 0.00 12 1 0.04 0.04 0.06 0.19 0.18 0.29 0.15 0.15 0.23 13 1 -0.01 0.04 -0.06 -0.05 0.21 -0.31 -0.04 0.18 -0.27 14 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 15 1 -0.11 -0.18 -0.30 -0.01 -0.01 -0.02 0.16 0.27 0.45 16 1 0.11 -0.20 0.26 0.02 -0.03 0.04 -0.18 0.32 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.29957 484.12598 757.53370 X 0.99779 0.05984 0.02898 Y -0.05971 0.99820 -0.00515 Z -0.02923 0.00341 0.99957 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20756 0.17891 0.11434 Rotational constants (GHZ): 4.32481 3.72783 2.38239 1 imaginary frequencies ignored. Zero-point vibrational energy 339584.1 (Joules/Mol) 81.16254 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 128.33 293.70 337.17 461.22 476.84 (Kelvin) 666.74 814.65 829.59 932.53 1104.15 1214.10 1311.21 1358.04 1360.35 1413.13 1462.40 1501.06 1512.23 1562.60 1582.56 1628.71 1669.74 1807.30 1867.29 1896.26 1912.55 1915.54 1963.54 2298.15 2424.35 2450.16 3893.93 3900.30 3903.80 3941.01 3958.36 3972.01 3981.18 3984.45 3994.89 3998.91 Zero-point correction= 0.129341 (Hartree/Particle) Thermal correction to Energy= 0.136108 Thermal correction to Enthalpy= 0.137052 Thermal correction to Gibbs Free Energy= 0.099281 Sum of electronic and zero-point Energies= 0.235739 Sum of electronic and thermal Energies= 0.242506 Sum of electronic and thermal Enthalpies= 0.243450 Sum of electronic and thermal Free Energies= 0.205680 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.409 25.344 79.495 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.529 Vibrational 83.631 19.383 13.837 Vibration 1 0.602 1.957 3.678 Vibration 2 0.640 1.834 2.096 Vibration 3 0.654 1.788 1.845 Vibration 4 0.706 1.634 1.307 Vibration 5 0.714 1.613 1.253 Vibration 6 0.821 1.331 0.756 Vibration 7 0.922 1.104 0.512 Vibration 8 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.215742D-45 -45.666064 -105.149999 Total V=0 0.670533D+14 13.826420 31.836510 Vib (Bot) 0.527094D-58 -58.278112 -134.190313 Vib (Bot) 1 0.230541D+01 0.362749 0.835260 Vib (Bot) 2 0.975234D+00 -0.010891 -0.025078 Vib (Bot) 3 0.838842D+00 -0.076320 -0.175733 Vib (Bot) 4 0.586207D+00 -0.231949 -0.534082 Vib (Bot) 5 0.563279D+00 -0.249277 -0.573981 Vib (Bot) 6 0.365999D+00 -0.436520 -1.005125 Vib (Bot) 7 0.272832D+00 -0.564104 -1.298898 Vib (Bot) 8 0.265183D+00 -0.576455 -1.327337 Vib (V=0) 0.163822D+02 1.214373 2.796196 Vib (V=0) 1 0.285901D+01 0.456216 1.050475 Vib (V=0) 2 0.159594D+01 0.203016 0.467462 Vib (V=0) 3 0.147655D+01 0.169249 0.389710 Vib (V=0) 4 0.127048D+01 0.103968 0.239395 Vib (V=0) 5 0.125318D+01 0.098014 0.225686 Vib (V=0) 6 0.111964D+01 0.049079 0.113008 Vib (V=0) 7 0.106959D+01 0.029219 0.067279 Vib (V=0) 8 0.106597D+01 0.027745 0.063885 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140040D+06 5.146251 11.849680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008854 0.000017440 -0.000006353 2 1 -0.000002193 0.000002242 0.000002047 3 6 -0.000019184 -0.000019969 0.000002965 4 1 -0.000001106 0.000006591 -0.000001636 5 6 -0.007375787 0.008997543 -0.020387936 6 1 -0.000001631 -0.000016686 -0.000005942 7 1 -0.000012018 -0.000003921 0.000000649 8 6 0.007296626 0.007651874 -0.017160114 9 1 0.000003741 0.000000773 -0.000002821 10 1 0.000003127 -0.000000617 -0.000000909 11 6 0.007351352 -0.008958666 0.020378949 12 1 0.000004885 -0.000003405 0.000006932 13 1 0.000010185 -0.000003532 0.000000035 14 6 -0.007269899 -0.007660030 0.017171395 15 1 -0.000000562 -0.000011629 0.000005180 16 1 0.000003609 0.000001993 -0.000002442 ------------------------------------------------------------------- Cartesian Forces: Max 0.020387936 RMS 0.006313470 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019570320 RMS 0.003710295 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 --- 0.00629 0.00977 0.01505 0.02016 0.02211 Eigenvalues --- 0.02830 0.03097 0.03159 0.03395 0.03472 Eigenvalues --- 0.04183 0.05039 0.06482 0.08159 0.08332 Eigenvalues --- 0.08851 0.08927 0.10432 0.10480 0.10898 Eigenvalues --- 0.10938 0.11192 0.12176 0.14489 0.19638 Eigenvalues --- 0.24668 0.26302 0.26685 0.26779 0.27609 Eigenvalues --- 0.27679 0.27787 0.27995 0.28111 0.29927 Eigenvalues --- 0.35315 0.44442 0.70037 0.71856 0.75342 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 66.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015102 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R2 2.72943 0.00023 0.00000 0.00002 0.00002 2.72945 R3 2.55652 -0.00007 0.00000 0.00002 0.00002 2.55654 R4 2.06013 0.00001 0.00000 0.00002 0.00002 2.06015 R5 2.55983 0.00030 0.00000 -0.00004 -0.00004 2.55980 R6 2.05064 0.00050 0.00000 0.00006 0.00006 2.05070 R7 2.04503 0.00001 0.00000 0.00005 0.00005 2.04508 R8 4.15740 0.01957 0.00000 0.00000 0.00000 4.15740 R9 4.36904 0.00396 0.00000 0.00004 0.00004 4.36908 R10 2.04873 0.00000 0.00000 -0.00001 -0.00001 2.04872 R11 2.04352 0.00000 0.00000 0.00001 0.00001 2.04353 R12 4.27017 0.01953 0.00000 0.00000 0.00000 4.27017 R13 2.04647 0.00000 0.00000 -0.00002 -0.00002 2.04646 R14 2.04737 -0.00001 0.00000 -0.00003 -0.00003 2.04734 R15 2.55606 -0.00017 0.00000 0.00007 0.00007 2.55613 R16 2.04531 -0.00001 0.00000 -0.00004 -0.00004 2.04527 R17 2.04413 0.00000 0.00000 0.00000 0.00000 2.04413 A1 2.03615 -0.00028 0.00000 0.00000 0.00000 2.03616 A2 2.11166 -0.00022 0.00000 0.00005 0.00005 2.11171 A3 2.12425 0.00054 0.00000 -0.00007 -0.00007 2.12418 A4 2.03709 -0.00038 0.00000 -0.00001 -0.00001 2.03708 A5 2.12217 0.00099 0.00000 -0.00002 -0.00002 2.12215 A6 2.11184 -0.00055 0.00000 0.00003 0.00003 2.11188 A7 2.14698 0.00039 0.00000 0.00009 0.00009 2.14707 A8 2.12840 -0.00039 0.00000 0.00002 0.00002 2.12842 A9 1.97697 0.00000 0.00000 -0.00011 -0.00011 1.97686 A10 1.22878 0.00788 0.00000 -0.00002 -0.00002 1.22876 A11 2.15204 0.00000 0.00000 0.00002 0.00002 2.15205 A12 2.13192 0.00000 0.00000 -0.00001 -0.00001 2.13190 A13 1.97653 0.00000 0.00000 -0.00002 -0.00002 1.97651 A14 1.22303 -0.00038 0.00000 0.00003 0.00003 1.22306 A15 1.97460 -0.00043 0.00000 0.00017 0.00017 1.97477 A16 1.71922 0.00097 0.00000 -0.00003 -0.00003 1.71918 A17 1.99109 0.00004 0.00000 0.00009 0.00009 1.99118 A18 2.13292 -0.00006 0.00000 -0.00004 -0.00004 2.13288 A19 2.12879 -0.00006 0.00000 -0.00009 -0.00009 2.12870 A20 2.13293 0.00000 0.00000 0.00004 0.00004 2.13297 A21 2.13721 0.00000 0.00000 0.00000 0.00000 2.13721 A22 1.99205 -0.00001 0.00000 -0.00005 -0.00005 1.99200 D1 -0.00212 0.00033 0.00000 0.00018 0.00018 -0.00194 D2 -2.97884 -0.00003 0.00000 0.00013 0.00013 -2.97871 D3 2.98117 0.00063 0.00000 0.00012 0.00012 2.98129 D4 0.00445 0.00027 0.00000 0.00007 0.00007 0.00453 D5 -2.90469 0.00016 0.00000 0.00002 0.00002 -2.90467 D6 -0.00589 0.00015 0.00000 -0.00009 -0.00009 -0.00598 D7 0.40199 -0.00015 0.00000 0.00009 0.00009 0.40208 D8 -2.98240 -0.00016 0.00000 -0.00002 -0.00002 -2.98242 D9 -0.42839 0.00081 0.00000 -0.00003 -0.00003 -0.42842 D10 2.99534 0.00085 0.00000 -0.00001 -0.00001 2.99533 D11 2.88508 0.00041 0.00000 -0.00007 -0.00007 2.88501 D12 0.02562 0.00045 0.00000 -0.00005 -0.00005 0.02557 D13 1.66209 0.00155 0.00000 0.00000 0.00000 1.66209 D14 -1.73959 0.00145 0.00000 0.00000 0.00000 -1.73959 D15 2.12643 -0.00010 0.00000 -0.00006 -0.00006 2.12637 D16 0.23299 -0.00012 0.00000 -0.00013 -0.00013 0.23286 D17 -2.04025 -0.00047 0.00000 -0.00010 -0.00010 -2.04034 D18 2.14568 0.00003 0.00000 0.00032 0.00032 2.14600 D19 -1.22752 0.00003 0.00000 0.00026 0.00026 -1.22726 D20 -2.88514 0.00018 0.00000 0.00034 0.00034 -2.88479 D21 0.02484 0.00017 0.00000 0.00028 0.00028 0.02513 D22 -0.02149 -0.00019 0.00000 0.00018 0.00018 -0.02132 D23 2.88849 -0.00019 0.00000 0.00012 0.00012 2.88860 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.033585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4444 -DE/DX = 0.0002 ! ! R3 R(1,8) 1.3529 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0902 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3546 -DE/DX = 0.0003 ! ! R6 R(5,6) 1.0852 -DE/DX = 0.0005 ! ! R7 R(5,7) 1.0822 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2 -DE/DX = 0.0196 ! ! R9 R(6,11) 2.312 -DE/DX = 0.004 ! ! R10 R(8,9) 1.0841 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0814 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2597 -DE/DX = 0.0195 ! ! R13 R(11,12) 1.0829 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3526 -DE/DX = -0.0002 ! ! R16 R(14,15) 1.0823 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.6629 -DE/DX = -0.0003 ! ! A2 A(2,1,8) 120.9892 -DE/DX = -0.0002 ! ! A3 A(3,1,8) 121.7104 -DE/DX = 0.0005 ! ! A4 A(1,3,4) 116.7168 -DE/DX = -0.0004 ! ! A5 A(1,3,5) 121.5914 -DE/DX = 0.001 ! ! A6 A(4,3,5) 120.9996 -DE/DX = -0.0005 ! ! A7 A(3,5,6) 123.0131 -DE/DX = 0.0004 ! ! A8 A(3,5,7) 121.9483 -DE/DX = -0.0004 ! ! A9 A(6,5,7) 113.272 -DE/DX = 0.0 ! ! A10 A(5,6,11) 70.404 -DE/DX = 0.0079 ! ! A11 A(1,8,9) 123.3025 -DE/DX = 0.0 ! ! A12 A(1,8,10) 122.1499 -DE/DX = 0.0 ! ! A13 A(9,8,10) 113.2469 -DE/DX = 0.0 ! ! A14 A(6,11,12) 70.0742 -DE/DX = -0.0004 ! ! A15 A(6,11,13) 113.1365 -DE/DX = -0.0004 ! ! A16 A(6,11,14) 98.5038 -DE/DX = 0.001 ! ! A17 A(12,11,13) 114.0809 -DE/DX = 0.0 ! ! A18 A(12,11,14) 122.2074 -DE/DX = -0.0001 ! ! A19 A(13,11,14) 121.9707 -DE/DX = -0.0001 ! ! A20 A(11,14,15) 122.2079 -DE/DX = 0.0 ! ! A21 A(11,14,16) 122.4531 -DE/DX = 0.0 ! ! A22 A(15,14,16) 114.1363 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1213 -DE/DX = 0.0003 ! ! D2 D(2,1,3,5) -170.6749 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 170.8087 -DE/DX = 0.0006 ! ! D4 D(8,1,3,5) 0.2551 -DE/DX = 0.0003 ! ! D5 D(2,1,8,9) -166.4265 -DE/DX = 0.0002 ! ! D6 D(2,1,8,10) -0.3375 -DE/DX = 0.0002 ! ! D7 D(3,1,8,9) 23.0321 -DE/DX = -0.0002 ! ! D8 D(3,1,8,10) -170.879 -DE/DX = -0.0002 ! ! D9 D(1,3,5,6) -24.545 -DE/DX = 0.0008 ! ! D10 D(1,3,5,7) 171.6204 -DE/DX = 0.0008 ! ! D11 D(4,3,5,6) 165.3027 -DE/DX = 0.0004 ! ! D12 D(4,3,5,7) 1.4682 -DE/DX = 0.0004 ! ! D13 D(3,5,6,11) 95.2308 -DE/DX = 0.0016 ! ! D14 D(7,5,6,11) -99.6709 -DE/DX = 0.0014 ! ! D15 D(5,6,11,12) 121.8356 -DE/DX = -0.0001 ! ! D16 D(5,6,11,13) 13.3496 -DE/DX = -0.0001 ! ! D17 D(5,6,11,14) -116.8975 -DE/DX = -0.0005 ! ! D18 D(6,11,14,15) 122.9384 -DE/DX = 0.0 ! ! D19 D(6,11,14,16) -70.3319 -DE/DX = 0.0 ! ! D20 D(12,11,14,15) -165.3062 -DE/DX = 0.0002 ! ! D21 D(12,11,14,16) 1.4235 -DE/DX = 0.0002 ! ! D22 D(13,11,14,15) -1.2316 -DE/DX = -0.0002 ! ! D23 D(13,11,14,16) 165.4981 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RPM6|ZDO|C6H10|SL8514|20-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cycl ohexene modred pre-ts pm6||0,1|C,-3.4498989242,0.84134548,-0.136707668 |H,-2.9596035068,1.8012122539,0.0291859966|C,-4.894211769,0.8444784696 ,-0.1468444797|H,-5.383390207,1.8053545108,0.0140767876|C,-5.606278447 ,-0.3078278301,-0.157284603|H,-5.2102923272,-1.2441077881,-0.536931948 2|H,-6.6810287273,-0.318006398,-0.0310633668|C,-2.7412455353,-0.311037 4662,-0.1422862142|H,-3.1372365373,-1.2515883287,-0.5082314416|H,-1.67 08230309,-0.3290711238,0.0102274947|C,-4.9122066922,-1.1481711621,1.75 37590342|H,-5.4986645729,-2.0207686462,1.4941163102|H,-5.4824870627,-0 .3563259646,2.2244659668|C,-3.5600454889,-1.1702176564,1.7806033109|H, 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KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 20:50:38 2017.