Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 908. 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 14-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadien e\hexadiene PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39045 0.46131 -0.28974 C -0.09253 0.47988 0. C 0.62198 1.71466 -0.00003 C -0.01252 2.85063 0.28958 C -1.45489 2.89606 -0.00168 C -2.15249 1.68785 -0.00068 H -1.94034 -0.49094 -0.28902 H 0.43015 -0.45711 0.24106 H 1.69528 1.73 -0.23897 H 0.53769 3.80276 0.28969 H -1.76545 3.4464 0.86179 H -2.78359 1.68096 -0.86472 H -1.76486 3.44464 -0.86648 H -2.78321 1.68216 0.86364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.33 estimate D2E/DX2 ! ! R2 R(1,6) 1.4726 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.4266 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.333 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.4722 estimate D2E/DX2 ! ! R9 R(4,10) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,13) 1.07 estimate D2E/DX2 ! ! R13 R(6,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.7819 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.5401 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.056 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.9632 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9468 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0602 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.7227 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,10) 117.6135 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.5829 estimate D2E/DX2 ! ! A14 A(4,5,11) 98.0815 estimate D2E/DX2 ! ! A15 A(4,5,13) 117.3577 estimate D2E/DX2 ! ! A16 A(6,5,11) 107.441 estimate D2E/DX2 ! ! A17 A(6,5,13) 107.441 estimate D2E/DX2 ! ! A18 A(11,5,13) 107.7243 estimate D2E/DX2 ! ! A19 A(1,6,5) 117.5425 estimate D2E/DX2 ! ! A20 A(1,6,12) 98.1254 estimate D2E/DX2 ! ! A21 A(1,6,14) 117.3325 estimate D2E/DX2 ! ! A22 A(5,6,12) 107.453 estimate D2E/DX2 ! ! A23 A(5,6,14) 107.453 estimate D2E/DX2 ! ! A24 A(12,6,14) 107.7331 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -27.1743 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 152.7479 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9742 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 26.5214 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 141.113 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -104.0441 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -179.9955 estimate D2E/DX2 ! ! D9 D(7,1,6,12) -65.4039 estimate D2E/DX2 ! ! D10 D(7,1,6,14) 49.439 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 29.1 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -150.8826 estimate D2E/DX2 ! ! D13 D(8,2,3,4) -150.8222 estimate D2E/DX2 ! ! D14 D(8,2,3,9) 29.1952 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -27.1827 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.9977 estimate D2E/DX2 ! ! D17 D(9,3,4,5) 152.7999 estimate D2E/DX2 ! ! D18 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 26.5718 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 141.137 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -104.0485 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -179.954 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -65.3889 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 49.4256 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -25.7312 estimate D2E/DX2 ! ! D26 D(4,5,6,12) -135.0644 estimate D2E/DX2 ! ! D27 D(4,5,6,14) 109.2435 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -135.0227 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 115.6441 estimate D2E/DX2 ! ! D30 D(11,5,6,14) -0.0481 estimate D2E/DX2 ! ! D31 D(13,5,6,1) 109.3073 estimate D2E/DX2 ! ! D32 D(13,5,6,12) -0.0259 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -115.7181 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390452 0.461309 -0.289741 2 6 0 -0.092528 0.479876 0.000000 3 6 0 0.621984 1.714660 -0.000027 4 6 0 -0.012519 2.850628 0.289579 5 6 0 -1.454889 2.896058 -0.001678 6 6 0 -2.152490 1.687852 -0.000682 7 1 0 -1.940336 -0.490936 -0.289021 8 1 0 0.430152 -0.457108 0.241057 9 1 0 1.695282 1.730001 -0.238969 10 1 0 0.537691 3.802765 0.289687 11 1 0 -1.765445 3.446404 0.861788 12 1 0 -2.783594 1.680959 -0.864720 13 1 0 -1.764859 3.444641 -0.866476 14 1 0 -2.783214 1.682165 0.863642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330000 0.000000 3 C 2.388456 1.426611 0.000000 4 C 2.818360 2.389711 1.333000 0.000000 5 C 2.452578 2.773800 2.389374 1.472184 0.000000 6 C 1.472639 2.388022 2.774604 2.452708 1.395138 7 H 1.099610 2.107226 3.393178 3.900936 3.433650 8 H 2.107091 1.099655 2.193512 3.337578 3.854351 9 H 3.336751 2.194580 1.099680 2.109917 3.367429 10 H 3.901128 3.394508 2.109792 1.099680 2.208481 11 H 3.221403 3.513064 3.072700 1.937814 1.070000 12 H 1.938812 3.071185 3.513800 3.221705 1.996688 13 H 3.061548 3.512450 3.072554 2.181745 1.070000 14 H 2.181872 3.071020 3.513169 3.061308 1.996688 6 7 8 9 10 6 C 0.000000 7 H 2.208001 0.000000 8 H 3.365907 2.429267 0.000000 9 H 3.855374 4.260608 2.571852 0.000000 10 H 3.434275 4.991131 4.261507 2.432251 0.000000 11 H 1.996538 4.105800 4.521433 4.016757 2.399735 12 H 1.070000 2.399926 4.015250 4.522643 4.106781 13 H 1.996538 3.981585 4.611762 3.912331 2.601288 14 H 1.070000 2.600277 3.910220 4.612479 3.981806 11 12 13 14 11 H 0.000000 12 H 2.671002 0.000000 13 H 1.728265 2.036762 0.000000 14 H 2.036762 1.728362 2.671456 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.161484 -1.397653 0.135964 2 6 0 -1.253101 -0.668699 -0.078275 3 6 0 -1.208058 0.748536 0.078685 4 6 0 -0.068590 1.405975 -0.136429 5 6 0 1.179485 0.655030 0.077387 6 6 0 1.134114 -0.730788 -0.077074 7 1 0 -0.197183 -2.489927 0.014287 8 1 0 -2.190920 -1.158558 -0.377901 9 1 0 -2.112232 1.298700 0.377156 10 1 0 -0.033222 2.498421 -0.015567 11 1 0 1.736431 1.051406 -0.745777 12 1 0 1.663806 -1.162953 0.746066 13 1 0 1.729689 0.860182 0.971864 14 1 0 1.669434 -0.971681 -0.971670 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3847499 5.3407690 2.8013634 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.3668572913 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.958876926705E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0048 ********************************************************************** 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) Virtual (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 -- -1.13557 -0.98789 -0.96446 -0.79919 -0.76780 Alpha occ. eigenvalues -- -0.64065 -0.62013 -0.57023 -0.53987 -0.51444 Alpha occ. eigenvalues -- -0.49251 -0.45651 -0.44739 -0.42602 -0.37999 Alpha occ. eigenvalues -- -0.32058 Alpha virt. eigenvalues -- 0.01764 0.07276 0.15218 0.15949 0.17942 Alpha virt. eigenvalues -- 0.18568 0.20215 0.20983 0.21719 0.22343 Alpha virt. eigenvalues -- 0.22944 0.23036 0.23421 0.24101 0.24451 Alpha virt. eigenvalues -- 0.25446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130456 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161346 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130299 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.278286 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.277945 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864317 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857196 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857239 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.864362 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857993 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858064 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850608 0.000000 14 H 0.000000 0.850715 Mulliken charges: 1 1 C -0.130456 2 C -0.161346 3 C -0.161176 4 C -0.130299 5 C -0.278286 6 C -0.277945 7 H 0.135683 8 H 0.142804 9 H 0.142761 10 H 0.135638 11 H 0.142007 12 H 0.141936 13 H 0.149392 14 H 0.149285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005227 2 C -0.018542 3 C -0.018414 4 C 0.005339 5 C 0.013113 6 C 0.013277 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7078 Y= -0.0229 Z= -0.0018 Tot= 0.7082 N-N= 1.353668572913D+02 E-N=-2.305429245563D+02 KE=-1.987256773312D+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 -0.004361197 -0.037400539 0.046258328 2 6 0.017095006 -0.037461193 -0.010054837 3 6 0.039140091 0.007460202 0.010946581 4 6 0.032517033 0.019070961 -0.047057044 5 6 0.043834329 0.094632587 0.033104472 6 6 -0.059888849 -0.085395651 -0.033149723 7 1 -0.000986170 0.005421681 -0.008802126 8 1 0.004654367 0.004274533 -0.008976704 9 1 -0.001664181 -0.006103232 0.008983848 10 1 -0.005259390 -0.002080003 0.008768859 11 1 -0.022519482 0.029821154 0.023022000 12 1 -0.036982817 0.004519214 -0.023016390 13 1 0.009204466 0.022375168 -0.020724613 14 1 -0.014783205 -0.019134883 0.020697349 ------------------------------------------------------------------- Cartesian Forces: Max 0.094632587 RMS 0.031235712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153025223 RMS 0.023764263 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01657 0.01691 0.02135 0.02289 0.02386 Eigenvalues --- 0.02589 0.02666 0.04189 0.04528 0.06463 Eigenvalues --- 0.06639 0.09732 0.10327 0.11101 0.12930 Eigenvalues --- 0.14378 0.14390 0.16000 0.16000 0.19703 Eigenvalues --- 0.20046 0.22094 0.33718 0.33718 0.33720 Eigenvalues --- 0.33725 0.34116 0.34724 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.39893 0.45242 0.56185 Eigenvalues --- 0.57803 RFO step: Lambda=-9.11344880D-02 EMin= 1.65690950D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.716 Iteration 1 RMS(Cart)= 0.06120404 RMS(Int)= 0.00141698 Iteration 2 RMS(Cart)= 0.00118576 RMS(Int)= 0.00078006 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00078006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51334 0.03586 0.00000 0.03644 0.03617 2.54951 R2 2.78288 0.04098 0.00000 0.06762 0.06785 2.85074 R3 2.07796 -0.00421 0.00000 -0.00703 -0.00703 2.07093 R4 2.69590 0.03764 0.00000 0.04850 0.04825 2.74415 R5 2.07805 -0.00340 0.00000 -0.00568 -0.00568 2.07237 R6 2.51900 0.03198 0.00000 0.03252 0.03225 2.55125 R7 2.07809 -0.00366 0.00000 -0.00612 -0.00612 2.07197 R8 2.78203 0.04143 0.00000 0.06793 0.06816 2.85019 R9 2.07809 -0.00443 0.00000 -0.00741 -0.00741 2.07069 R10 2.63643 0.15303 0.00000 0.20161 0.20187 2.83830 R11 2.02201 0.04045 0.00000 0.06251 0.06251 2.08451 R12 2.02201 0.02556 0.00000 0.03949 0.03949 2.06149 R13 2.02201 0.04037 0.00000 0.06238 0.06238 2.08438 R14 2.02201 0.02553 0.00000 0.03945 0.03945 2.06146 A1 2.03823 0.01463 0.00000 0.04112 0.04092 2.07915 A2 2.09435 -0.00066 0.00000 0.00420 0.00349 2.09783 A3 2.05146 -0.00895 0.00000 -0.01597 -0.01712 2.03435 A4 2.09537 0.00682 0.00000 0.00900 0.00788 2.10325 A5 2.09406 0.00179 0.00000 0.01033 0.01088 2.10494 A6 2.09375 -0.00861 0.00000 -0.01933 -0.01877 2.07498 A7 2.09347 0.00729 0.00000 0.00967 0.00855 2.10202 A8 2.09545 -0.00879 0.00000 -0.01950 -0.01894 2.07651 A9 2.09427 0.00150 0.00000 0.00982 0.01038 2.10466 A10 2.03719 0.01537 0.00000 0.04188 0.04167 2.07886 A11 2.09407 -0.00105 0.00000 0.00364 0.00293 2.09700 A12 2.05274 -0.00927 0.00000 -0.01618 -0.01731 2.03543 A13 2.05221 -0.01758 0.00000 -0.02553 -0.02597 2.02624 A14 1.71184 0.01441 0.00000 0.04957 0.04926 1.76111 A15 2.04828 -0.01170 0.00000 -0.05825 -0.05712 1.99116 A16 1.87520 0.00566 0.00000 0.02117 0.02163 1.89683 A17 1.87520 0.01825 0.00000 0.04274 0.04102 1.91622 A18 1.88014 -0.00805 0.00000 -0.02416 -0.02410 1.85604 A19 2.05150 -0.01786 0.00000 -0.02567 -0.02609 2.02542 A20 1.71261 0.01443 0.00000 0.04940 0.04909 1.76170 A21 2.04784 -0.01157 0.00000 -0.05811 -0.05697 1.99086 A22 1.87541 0.00573 0.00000 0.02125 0.02171 1.89712 A23 1.87541 0.01833 0.00000 0.04276 0.04103 1.91644 A24 1.88030 -0.00808 0.00000 -0.02413 -0.02408 1.85621 D1 -0.47428 0.00424 0.00000 0.04253 0.04329 -0.43099 D2 2.66595 0.00380 0.00000 0.03910 0.04031 2.70626 D3 -3.14114 -0.00468 0.00000 -0.01905 -0.01982 3.12222 D4 -0.00091 -0.00511 0.00000 -0.02249 -0.02280 -0.02371 D5 0.46289 -0.01224 0.00000 -0.06560 -0.06589 0.39699 D6 2.46289 -0.00323 0.00000 -0.01880 -0.01951 2.44338 D7 -1.81591 -0.00828 0.00000 -0.03925 -0.04115 -1.85707 D8 -3.14151 -0.00144 0.00000 -0.00045 -0.00003 -3.14155 D9 -1.14151 0.00757 0.00000 0.04635 0.04635 -1.09516 D10 0.86287 0.00251 0.00000 0.02590 0.02471 0.88758 D11 0.50789 -0.00953 0.00000 -0.05030 -0.04909 0.45880 D12 -2.63340 -0.00912 0.00000 -0.04678 -0.04606 -2.67946 D13 -2.63234 -0.00910 0.00000 -0.04689 -0.04619 -2.67853 D14 0.50955 -0.00870 0.00000 -0.04337 -0.04316 0.46639 D15 -0.47443 0.00414 0.00000 0.04230 0.04307 -0.43136 D16 -3.14155 -0.00477 0.00000 -0.01918 -0.01993 3.12170 D17 2.66686 0.00373 0.00000 0.03878 0.03999 2.70685 D18 -0.00026 -0.00518 0.00000 -0.02271 -0.02301 -0.02328 D19 0.46377 -0.01225 0.00000 -0.06565 -0.06594 0.39782 D20 2.46330 -0.00321 0.00000 -0.01874 -0.01944 2.44386 D21 -1.81599 -0.00829 0.00000 -0.03911 -0.04101 -1.85700 D22 -3.14079 -0.00147 0.00000 -0.00063 -0.00020 -3.14100 D23 -1.14125 0.00757 0.00000 0.04629 0.04629 -1.09496 D24 0.86264 0.00249 0.00000 0.02592 0.02472 0.88736 D25 -0.44909 0.01788 0.00000 0.08574 0.08465 -0.36444 D26 -2.35732 0.00540 0.00000 0.02363 0.02321 -2.33410 D27 1.90666 0.00274 0.00000 0.01964 0.01848 1.92514 D28 -2.35659 0.00531 0.00000 0.02337 0.02295 -2.33364 D29 2.01837 -0.00717 0.00000 -0.03874 -0.03849 1.97988 D30 -0.00084 -0.00983 0.00000 -0.04273 -0.04322 -0.04406 D31 1.90777 0.00272 0.00000 0.01949 0.01833 1.92610 D32 -0.00045 -0.00977 0.00000 -0.04262 -0.04311 -0.04356 D33 -2.01966 -0.01242 0.00000 -0.04661 -0.04785 -2.06751 Item Value Threshold Converged? Maximum Force 0.153025 0.000450 NO RMS Force 0.023764 0.000300 NO Maximum Displacement 0.206717 0.001800 NO RMS Displacement 0.061004 0.001200 NO Predicted change in Energy=-4.832457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389957 0.424040 -0.263094 2 6 0 -0.067191 0.450860 0.001015 3 6 0 0.659530 1.708078 -0.000623 4 6 0 0.020471 2.867787 0.262728 5 6 0 -1.463117 2.962276 0.008032 6 6 0 -2.214405 1.661846 -0.010452 7 1 0 -1.929765 -0.529556 -0.278389 8 1 0 0.476424 -0.475001 0.224405 9 1 0 1.733367 1.700568 -0.221982 10 1 0 0.577021 3.811550 0.278622 11 1 0 -1.788724 3.545970 0.885562 12 1 0 -2.881876 1.651557 -0.888521 13 1 0 -1.727366 3.554031 -0.869493 14 1 0 -2.859628 1.595268 0.866629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349142 0.000000 3 C 2.432702 1.452143 0.000000 4 C 2.870138 2.432635 1.350065 0.000000 5 C 2.553723 2.873302 2.465505 1.508254 0.000000 6 C 1.508544 2.465187 2.874323 2.554132 1.501963 7 H 1.095888 2.123314 3.433453 3.954512 3.534499 8 H 2.128218 1.096649 2.202271 3.373958 3.952658 9 H 3.374369 2.203067 1.096441 2.128698 3.444172 10 H 3.954451 3.433119 2.123530 1.095759 2.226353 11 H 3.350354 3.650453 3.187023 2.030035 1.103076 12 H 2.030708 3.186754 3.651453 3.350852 2.129477 13 H 3.205996 3.625415 3.140024 2.192667 1.090895 14 H 2.192711 3.139532 3.626200 3.206084 2.134513 6 7 8 9 10 6 C 0.000000 7 H 2.225995 0.000000 8 H 3.444102 2.458764 0.000000 9 H 3.953625 4.288959 2.551914 0.000000 10 H 3.535088 5.043752 4.288074 2.458451 0.000000 11 H 2.129311 4.240824 4.662213 4.127625 2.456758 12 H 1.103009 2.456833 4.127836 4.663383 4.241670 13 H 2.134367 4.131108 4.720848 3.978853 2.587409 14 H 1.090879 2.586617 3.978406 4.721416 4.131370 11 12 13 14 11 H 0.000000 12 H 2.816230 0.000000 13 H 1.756146 2.225458 0.000000 14 H 2.225406 1.756193 2.851822 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.105052 -1.431885 0.122737 2 6 0 -1.250094 -0.745510 -0.072075 3 6 0 -1.277269 0.699174 0.072393 4 6 0 -0.157260 1.427238 -0.122997 5 6 0 1.187207 0.769979 0.064753 6 6 0 1.215005 -0.726147 -0.064580 7 1 0 -0.094383 -2.523806 0.030182 8 1 0 -2.174542 -1.268028 -0.345959 9 1 0 -2.219960 1.188029 0.345408 10 1 0 -0.187342 2.518717 -0.031040 11 1 0 1.752600 1.207771 -0.775155 12 1 0 1.796153 -1.142910 0.775185 13 1 0 1.707025 1.071756 0.975122 14 1 0 1.745225 -1.008620 -0.975126 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0843031 5.0634101 2.6416707 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0887486720 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.002540 -0.000044 -0.025524 Ang= 2.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.554195991018E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 1.0028 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 0.006850171 -0.004756986 0.045889329 2 6 -0.004558118 -0.011267190 -0.012646673 3 6 0.006749172 0.010589770 0.012909158 4 6 0.008282856 -0.004581245 -0.046118813 5 6 0.014989970 0.017001323 0.034775580 6 6 -0.006985023 -0.021585932 -0.034737757 7 1 -0.000428531 0.005596152 -0.006750661 8 1 0.002305885 0.004332200 -0.008451440 9 1 -0.002612191 -0.004220072 0.008405454 10 1 -0.005114932 -0.002369914 0.006746331 11 1 -0.012384933 0.008297623 0.004258378 12 1 -0.013337417 0.006553581 -0.004273218 13 1 0.007006890 0.004909775 -0.007398353 14 1 -0.000763798 -0.008499085 0.007392684 ------------------------------------------------------------------- Cartesian Forces: Max 0.046118813 RMS 0.015077974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028590497 RMS 0.006375666 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.05D-02 DEPred=-4.83D-02 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1269D+00 Trust test= 8.37D-01 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01659 0.01665 0.02114 0.02184 0.02363 Eigenvalues --- 0.02600 0.02610 0.04318 0.04570 0.06407 Eigenvalues --- 0.06645 0.09721 0.10245 0.11062 0.12813 Eigenvalues --- 0.14767 0.14801 0.15954 0.16000 0.19817 Eigenvalues --- 0.20436 0.22060 0.33519 0.33718 0.33719 Eigenvalues --- 0.33724 0.34129 0.35774 0.37229 0.37230 Eigenvalues --- 0.37230 0.38041 0.39994 0.50909 0.56377 Eigenvalues --- 0.68045 RFO step: Lambda=-2.82364671D-02 EMin= 1.65852494D-02 Quartic linear search produced a step of 0.52911. Iteration 1 RMS(Cart)= 0.05515201 RMS(Int)= 0.00505418 Iteration 2 RMS(Cart)= 0.00399673 RMS(Int)= 0.00396375 Iteration 3 RMS(Cart)= 0.00000549 RMS(Int)= 0.00396375 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00396375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54951 -0.00309 0.01914 -0.03059 -0.01193 2.53758 R2 2.85074 0.00113 0.03590 -0.03821 -0.00194 2.84879 R3 2.07093 -0.00456 -0.00372 -0.01363 -0.01735 2.05358 R4 2.74415 0.00565 0.02553 -0.01581 0.00948 2.75363 R5 2.07237 -0.00424 -0.00301 -0.01319 -0.01619 2.05617 R6 2.55125 -0.00406 0.01706 -0.03052 -0.01394 2.53731 R7 2.07197 -0.00423 -0.00324 -0.01287 -0.01611 2.05586 R8 2.85019 0.00128 0.03606 -0.03799 -0.00156 2.84863 R9 2.07069 -0.00454 -0.00392 -0.01331 -0.01723 2.05346 R10 2.83830 0.02859 0.10681 -0.04136 0.06579 2.90409 R11 2.08451 0.01143 0.03307 0.00169 0.03476 2.11927 R12 2.06149 0.00692 0.02089 -0.00004 0.02085 2.08235 R13 2.08438 0.01141 0.03300 0.00169 0.03469 2.11907 R14 2.06146 0.00691 0.02088 -0.00003 0.02084 2.08231 A1 2.07915 0.00811 0.02165 0.04834 0.06134 2.14048 A2 2.09783 0.00069 0.00185 0.02767 0.02184 2.11968 A3 2.03435 -0.00554 -0.00906 -0.00676 -0.02460 2.00974 A4 2.10325 -0.00030 0.00417 0.00089 0.00129 2.10455 A5 2.10494 0.00355 0.00576 0.01654 0.02421 2.12915 A6 2.07498 -0.00325 -0.00993 -0.01747 -0.02555 2.04942 A7 2.10202 -0.00009 0.00452 0.00148 0.00225 2.10426 A8 2.07651 -0.00342 -0.01002 -0.01837 -0.02655 2.04996 A9 2.10466 0.00351 0.00549 0.01686 0.02424 2.12890 A10 2.07886 0.00828 0.02205 0.04840 0.06175 2.14061 A11 2.09700 0.00068 0.00155 0.02830 0.02215 2.11915 A12 2.03543 -0.00569 -0.00916 -0.00726 -0.02524 2.01019 A13 2.02624 -0.00525 -0.01374 0.00767 -0.01104 2.01519 A14 1.76111 0.00993 0.02607 0.09429 0.11773 1.87884 A15 1.99116 -0.00682 -0.03022 -0.07522 -0.10127 1.88989 A16 1.89683 -0.00054 0.01144 -0.00122 0.01038 1.90721 A17 1.91622 0.00560 0.02171 -0.01230 0.00332 1.91954 A18 1.85604 -0.00225 -0.01275 -0.00100 -0.01078 1.84526 A19 2.02542 -0.00522 -0.01380 0.00824 -0.01050 2.01491 A20 1.76170 0.00989 0.02597 0.09385 0.11717 1.87887 A21 1.99086 -0.00681 -0.03015 -0.07516 -0.10112 1.88975 A22 1.89712 -0.00054 0.01149 -0.00145 0.01020 1.90732 A23 1.91644 0.00558 0.02171 -0.01242 0.00324 1.91968 A24 1.85621 -0.00224 -0.01274 -0.00098 -0.01077 1.84545 D1 -0.43099 0.00516 0.02290 0.14831 0.17497 -0.25602 D2 2.70626 0.00492 0.02133 0.13969 0.16684 2.87310 D3 3.12222 -0.00247 -0.01049 -0.03914 -0.05375 3.06847 D4 -0.02371 -0.00270 -0.01206 -0.04775 -0.06188 -0.08559 D5 0.39699 -0.00819 -0.03487 -0.15425 -0.19165 0.20534 D6 2.44338 -0.00487 -0.01032 -0.09120 -0.10254 2.34084 D7 -1.85707 -0.00460 -0.02178 -0.06919 -0.09772 -1.95479 D8 -3.14155 0.00046 -0.00002 0.03391 0.03303 -3.10852 D9 -1.09516 0.00378 0.02453 0.09696 0.12213 -0.97303 D10 0.88758 0.00405 0.01307 0.11896 0.12695 1.01454 D11 0.45880 -0.00661 -0.02597 -0.15924 -0.17984 0.27897 D12 -2.67946 -0.00638 -0.02437 -0.15036 -0.17161 -2.85107 D13 -2.67853 -0.00639 -0.02444 -0.15085 -0.17218 -2.85071 D14 0.46639 -0.00617 -0.02284 -0.14197 -0.16396 0.30244 D15 -0.43136 0.00512 0.02279 0.14869 0.17533 -0.25603 D16 3.12170 -0.00248 -0.01055 -0.03894 -0.05361 3.06809 D17 2.70685 0.00488 0.02116 0.13960 0.16663 2.87347 D18 -0.02328 -0.00272 -0.01218 -0.04804 -0.06231 -0.08559 D19 0.39782 -0.00822 -0.03489 -0.15507 -0.19241 0.20542 D20 2.44386 -0.00488 -0.01029 -0.09167 -0.10293 2.34093 D21 -1.85700 -0.00460 -0.02170 -0.06940 -0.09785 -1.95485 D22 -3.14100 0.00044 -0.00011 0.03375 0.03281 -3.10819 D23 -1.09496 0.00378 0.02450 0.09715 0.12228 -0.97267 D24 0.88736 0.00407 0.01308 0.11942 0.12737 1.01473 D25 -0.36444 0.01155 0.04479 0.16171 0.19998 -0.16446 D26 -2.33410 0.00252 0.01228 0.04046 0.04940 -2.28470 D27 1.92514 0.00243 0.00978 0.04931 0.05473 1.97986 D28 -2.33364 0.00248 0.01214 0.04006 0.04887 -2.28477 D29 1.97988 -0.00655 -0.02036 -0.08119 -0.10171 1.87817 D30 -0.04406 -0.00663 -0.02287 -0.07234 -0.09639 -0.14044 D31 1.92610 0.00240 0.00970 0.04872 0.05406 1.98016 D32 -0.04356 -0.00663 -0.02281 -0.07253 -0.09652 -0.14008 D33 -2.06751 -0.00672 -0.02532 -0.06368 -0.09119 -2.15870 Item Value Threshold Converged? Maximum Force 0.028590 0.000450 NO RMS Force 0.006376 0.000300 NO Maximum Displacement 0.170339 0.001800 NO RMS Displacement 0.053887 0.001200 NO Predicted change in Energy=-1.728476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382464 0.420322 -0.173166 2 6 0 -0.050219 0.438246 -0.005854 3 6 0 0.678474 1.700057 0.006690 4 6 0 0.027704 2.862721 0.172588 5 6 0 -1.468202 2.984622 0.032066 6 6 0 -2.236082 1.655095 -0.034317 7 1 0 -1.931462 -0.514189 -0.252034 8 1 0 0.525266 -0.474216 0.136083 9 1 0 1.756484 1.658123 -0.133650 10 1 0 0.562870 3.805124 0.251777 11 1 0 -1.843488 3.585888 0.901165 12 1 0 -2.943416 1.679043 -0.904126 13 1 0 -1.683133 3.588752 -0.864082 14 1 0 -2.867550 1.539685 0.861300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342829 0.000000 3 C 2.432598 1.457160 0.000000 4 C 2.841379 2.432281 1.342689 0.000000 5 C 2.573928 2.914814 2.501793 1.507428 0.000000 6 C 1.507517 2.501905 2.915191 2.574082 1.536779 7 H 1.086706 2.122926 3.432432 3.927106 3.540763 8 H 2.129617 1.088080 2.183501 3.374026 3.993532 9 H 3.374419 2.183714 1.087915 2.129206 3.490796 10 H 3.927057 3.431925 2.122437 1.086644 2.201533 11 H 3.374543 3.734454 3.273643 2.134280 1.121469 12 H 2.134304 3.273692 3.734717 3.374605 2.181112 13 H 3.256796 3.650842 3.146840 2.128090 1.101930 14 H 2.128045 3.146821 3.651077 3.256877 2.175695 6 7 8 9 10 6 C 0.000000 7 H 2.201361 0.000000 8 H 3.491138 2.487518 0.000000 9 H 3.993802 4.281810 2.476999 0.000000 10 H 3.540989 5.013180 4.281069 2.486539 0.000000 11 H 2.181105 4.260075 4.762436 4.212709 2.502065 12 H 1.121366 2.501907 4.213112 4.762681 4.260325 13 H 2.175613 4.155767 4.731286 4.011461 2.517238 14 H 1.101909 2.516779 4.011601 4.731347 4.155901 11 12 13 14 11 H 0.000000 12 H 2.846923 0.000000 13 H 1.772518 2.288429 0.000000 14 H 2.288501 1.772542 2.928902 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.132233 -1.419639 0.065499 2 6 0 -1.279202 -0.730758 -0.048935 3 6 0 -1.283725 0.723099 0.049017 4 6 0 -0.140992 1.418706 -0.065462 5 6 0 1.217483 0.771648 0.025102 6 6 0 1.222364 -0.764303 -0.025098 7 1 0 -0.120739 -2.506279 0.061973 8 1 0 -2.232436 -1.223928 -0.227953 9 1 0 -2.239651 1.210797 0.227664 10 1 0 -0.136562 2.505336 -0.062273 11 1 0 1.841378 1.171542 -0.816642 12 1 0 1.848646 -1.160307 0.816575 13 1 0 1.705211 1.119729 0.949878 14 1 0 1.711995 -1.109406 -0.949959 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0784892 4.9637540 2.5992837 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6382413099 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.002907 0.000024 0.007647 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.366050513764E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0019 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 -0.001338096 0.001990410 0.015647093 2 6 -0.002650073 -0.002623527 -0.006275024 3 6 0.000883100 0.003459923 0.006268850 4 6 -0.002424472 0.000292971 -0.015611254 5 6 0.004382642 0.001937531 0.016729325 6 6 0.000651964 -0.004816621 -0.016704199 7 1 -0.001192464 0.000001691 -0.001513937 8 1 0.001069457 0.000048521 -0.005059846 9 1 0.000563845 -0.001002031 0.005034398 10 1 -0.000627556 0.001107690 0.001508642 11 1 -0.000216790 -0.002542980 -0.004264124 12 1 0.002062361 0.001467151 0.004239229 13 1 0.000114184 0.001526612 -0.003146845 14 1 -0.001278103 -0.000847343 0.003147690 ------------------------------------------------------------------- Cartesian Forces: Max 0.016729325 RMS 0.005660394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004595395 RMS 0.001887358 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.88D-02 DEPred=-1.73D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 8.4853D-01 2.2953D+00 Trust test= 1.09D+00 RLast= 7.65D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01627 0.01628 0.01943 0.01980 0.02341 Eigenvalues --- 0.02419 0.02616 0.04417 0.04507 0.06353 Eigenvalues --- 0.06637 0.10026 0.10239 0.10546 0.12739 Eigenvalues --- 0.15550 0.15770 0.15933 0.15999 0.20920 Eigenvalues --- 0.21440 0.22000 0.33519 0.33719 0.33721 Eigenvalues --- 0.33733 0.34075 0.35583 0.37230 0.37230 Eigenvalues --- 0.37351 0.38779 0.40177 0.49102 0.56306 Eigenvalues --- 0.66826 RFO step: Lambda=-3.59356734D-03 EMin= 1.62669383D-02 Quartic linear search produced a step of 0.41004. Iteration 1 RMS(Cart)= 0.04819135 RMS(Int)= 0.00316995 Iteration 2 RMS(Cart)= 0.00268291 RMS(Int)= 0.00251178 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00251178 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00251178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53758 -0.00076 -0.00489 0.00314 -0.00238 2.53519 R2 2.84879 -0.00401 -0.00080 -0.01420 -0.01444 2.83435 R3 2.05358 0.00071 -0.00711 0.00865 0.00154 2.05511 R4 2.75363 0.00360 0.00389 0.01070 0.01345 2.76709 R5 2.05617 -0.00014 -0.00664 0.00484 -0.00180 2.05437 R6 2.53731 -0.00052 -0.00572 0.00438 -0.00198 2.53534 R7 2.05586 -0.00005 -0.00661 0.00514 -0.00147 2.05440 R8 2.84863 -0.00401 -0.00064 -0.01424 -0.01433 2.83430 R9 2.05346 0.00076 -0.00706 0.00881 0.00174 2.05520 R10 2.90409 0.00203 0.02698 -0.01379 0.01430 2.91839 R11 2.11927 -0.00460 0.01425 -0.02741 -0.01316 2.10611 R12 2.08235 0.00337 0.00855 0.00626 0.01481 2.09716 R13 2.11907 -0.00456 0.01422 -0.02725 -0.01303 2.10605 R14 2.08231 0.00338 0.00855 0.00629 0.01483 2.09714 A1 2.14048 0.00028 0.02515 -0.00584 0.01077 2.15125 A2 2.11968 0.00101 0.00896 0.00730 0.01114 2.13082 A3 2.00974 -0.00085 -0.01009 0.00629 -0.00902 2.00073 A4 2.10455 -0.00024 0.00053 0.00950 0.00557 2.11011 A5 2.12915 0.00068 0.00993 -0.00810 0.00402 2.13317 A6 2.04942 -0.00045 -0.01048 -0.00154 -0.00987 2.03955 A7 2.10426 -0.00021 0.00092 0.00945 0.00590 2.11017 A8 2.04996 -0.00052 -0.01088 -0.00177 -0.01051 2.03945 A9 2.12890 0.00072 0.00994 -0.00782 0.00432 2.13322 A10 2.14061 0.00022 0.02532 -0.00609 0.01065 2.15127 A11 2.11915 0.00110 0.00908 0.00775 0.01171 2.13086 A12 2.01019 -0.00088 -0.01035 0.00607 -0.00951 2.00067 A13 2.01519 0.00052 -0.00453 0.00917 0.00234 2.01753 A14 1.87884 0.00141 0.04827 -0.01327 0.03365 1.91249 A15 1.88989 -0.00094 -0.04152 0.01581 -0.02400 1.86589 A16 1.90721 -0.00067 0.00426 -0.00501 -0.00080 1.90641 A17 1.91954 -0.00040 0.00136 -0.00948 -0.01061 1.90893 A18 1.84526 0.00008 -0.00442 0.00231 -0.00077 1.84449 A19 2.01491 0.00059 -0.00431 0.00929 0.00271 2.01762 A20 1.87887 0.00139 0.04805 -0.01318 0.03351 1.91238 A21 1.88975 -0.00095 -0.04146 0.01585 -0.02388 1.86587 A22 1.90732 -0.00069 0.00418 -0.00516 -0.00102 1.90630 A23 1.91968 -0.00043 0.00133 -0.00952 -0.01067 1.90901 A24 1.84545 0.00009 -0.00441 0.00222 -0.00087 1.84457 D1 -0.25602 0.00330 0.07175 0.08920 0.16280 -0.09323 D2 2.87310 0.00289 0.06841 0.07495 0.14606 3.01916 D3 3.06847 0.00037 -0.02204 0.03561 0.01144 3.07992 D4 -0.08559 -0.00004 -0.02537 0.02136 -0.00529 -0.09088 D5 0.20534 -0.00241 -0.07858 -0.01926 -0.09897 0.10637 D6 2.34084 -0.00185 -0.04205 -0.02973 -0.07192 2.26892 D7 -1.95479 -0.00151 -0.04007 -0.02593 -0.06845 -2.02324 D8 -3.10852 0.00052 0.01354 0.03141 0.04389 -3.06463 D9 -0.97303 0.00109 0.05008 0.02094 0.07095 -0.90208 D10 1.01454 0.00142 0.05206 0.02474 0.07441 1.08894 D11 0.27897 -0.00377 -0.07374 -0.12429 -0.19570 0.08326 D12 -2.85107 -0.00338 -0.07037 -0.11058 -0.17966 -3.03073 D13 -2.85071 -0.00339 -0.07060 -0.11062 -0.17993 -3.03064 D14 0.30244 -0.00300 -0.06723 -0.09691 -0.16388 0.13855 D15 -0.25603 0.00329 0.07189 0.08962 0.16342 -0.09261 D16 3.06809 0.00038 -0.02198 0.03617 0.01203 3.08012 D17 2.87347 0.00287 0.06832 0.07533 0.14640 3.01987 D18 -0.08559 -0.00004 -0.02555 0.02188 -0.00499 -0.09058 D19 0.20542 -0.00241 -0.07889 -0.01967 -0.09964 0.10578 D20 2.34093 -0.00185 -0.04221 -0.03012 -0.07242 2.26851 D21 -1.95485 -0.00151 -0.04012 -0.02628 -0.06883 -2.02368 D22 -3.10819 0.00052 0.01345 0.03097 0.04335 -3.06484 D23 -0.97267 0.00108 0.05014 0.02052 0.07056 -0.90211 D24 1.01473 0.00142 0.05223 0.02436 0.07415 1.08888 D25 -0.16446 0.00179 0.08200 -0.01868 0.06012 -0.10434 D26 -2.28470 0.00008 0.02026 -0.00394 0.01463 -2.27007 D27 1.97986 0.00061 0.02244 0.00169 0.02220 2.00206 D28 -2.28477 0.00009 0.02004 -0.00384 0.01453 -2.27025 D29 1.87817 -0.00161 -0.04171 0.01090 -0.03096 1.84721 D30 -0.14044 -0.00109 -0.03952 0.01653 -0.02340 -0.16384 D31 1.98016 0.00060 0.02217 0.00157 0.02181 2.00196 D32 -0.14008 -0.00111 -0.03958 0.01631 -0.02368 -0.16376 D33 -2.15870 -0.00058 -0.03739 0.02194 -0.01612 -2.17482 Item Value Threshold Converged? Maximum Force 0.004595 0.000450 NO RMS Force 0.001887 0.000300 NO Maximum Displacement 0.248763 0.001800 NO RMS Displacement 0.048172 0.001200 NO Predicted change in Energy=-3.383396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388210 0.416111 -0.122240 2 6 0 -0.049443 0.434685 -0.037612 3 6 0 0.681721 1.701055 0.038659 4 6 0 0.028467 2.869988 0.121498 5 6 0 -1.463827 2.986804 0.026895 6 6 0 -2.235485 1.650229 -0.028973 7 1 0 -1.947051 -0.509821 -0.236451 8 1 0 0.541396 -0.476891 0.004651 9 1 0 1.766647 1.644888 -0.002011 10 1 0 0.550921 3.817010 0.235492 11 1 0 -1.845512 3.595684 0.878779 12 1 0 -2.952709 1.675976 -0.881601 13 1 0 -1.684075 3.577506 -0.886422 14 1 0 -2.858059 1.546051 0.883777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341567 0.000000 3 C 2.441635 1.464278 0.000000 4 C 2.843922 2.441739 1.341644 0.000000 5 C 2.576125 2.918553 2.501332 1.499846 0.000000 6 C 1.499874 2.501280 2.918432 2.576030 1.544347 7 H 1.087520 2.128978 3.445882 3.931147 3.539667 8 H 2.130008 1.087128 2.182727 3.387971 4.002323 9 H 3.387841 2.182668 1.087140 2.130116 3.498219 10 H 3.931197 3.446033 2.129111 1.087567 2.189055 11 H 3.364646 3.749340 3.268383 2.147535 1.114506 12 H 2.147451 3.268344 3.749212 3.364415 2.181835 13 H 3.265873 3.642776 3.158138 2.109333 1.109769 14 H 2.109334 3.157912 3.642567 3.265871 2.180343 6 7 8 9 10 6 C 0.000000 7 H 2.189077 0.000000 8 H 3.498119 2.500317 0.000000 9 H 4.002226 4.299917 2.450149 0.000000 10 H 3.539624 5.018373 4.300111 2.500502 0.000000 11 H 2.181945 4.255493 4.800760 4.198701 2.491124 12 H 1.114472 2.491040 4.198696 4.800726 4.255273 13 H 2.180290 4.147031 4.710081 4.052737 2.512222 14 H 1.109759 2.512261 4.052339 4.709808 4.147128 11 12 13 14 11 H 0.000000 12 H 2.830212 0.000000 13 H 1.772660 2.285885 0.000000 14 H 2.286104 1.772681 2.939158 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.135033 -1.421533 0.026643 2 6 0 -1.284279 -0.730437 -0.011056 3 6 0 -1.282385 0.733674 0.010983 4 6 0 -0.131312 1.421892 -0.026386 5 6 0 1.218647 0.770261 0.023855 6 6 0 1.216599 -0.773344 -0.023979 7 1 0 -0.115413 -2.508089 0.068014 8 1 0 -2.252433 -1.219258 -0.085761 9 1 0 -2.249357 1.224909 0.085320 10 1 0 -0.108875 2.508448 -0.067562 11 1 0 1.853618 1.162312 -0.803933 12 1 0 1.850625 -1.166946 0.803750 13 1 0 1.705778 1.108867 0.961743 14 1 0 1.702634 -1.113322 -0.961929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0635498 4.9695280 2.5909722 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.5997610868 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000029 -0.000001 0.002169 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.325472073012E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0017 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 0.000601120 0.000737448 0.000223441 2 6 -0.000031936 0.001579356 -0.000044284 3 6 -0.001408279 -0.000679630 0.000056760 4 6 -0.000273378 -0.000955982 -0.000187693 5 6 -0.000781374 -0.000518266 0.002250056 6 6 0.000061681 0.000926563 -0.002272274 7 1 -0.000015759 -0.000779558 0.001010615 8 1 0.000309439 -0.000163569 -0.002795792 9 1 0.000283896 -0.000170080 0.002782083 10 1 0.000664966 0.000373554 -0.001016346 11 1 0.001197952 -0.001716219 -0.001853249 12 1 0.002059669 -0.000177947 0.001846422 13 1 -0.001487093 0.000506617 -0.000734738 14 1 -0.001180904 0.001037714 0.000734999 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795792 RMS 0.001189661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764422 RMS 0.000823994 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.06D-03 DEPred=-3.38D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 1.4270D+00 1.6543D+00 Trust test= 1.20D+00 RLast= 5.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01329 0.01612 0.01653 0.01943 0.02335 Eigenvalues --- 0.02445 0.02620 0.04392 0.04760 0.06369 Eigenvalues --- 0.06655 0.10246 0.10289 0.10509 0.12789 Eigenvalues --- 0.15786 0.15993 0.15996 0.16015 0.21494 Eigenvalues --- 0.21880 0.21995 0.33542 0.33719 0.33720 Eigenvalues --- 0.33728 0.34086 0.35902 0.37076 0.37230 Eigenvalues --- 0.37230 0.38593 0.40337 0.49279 0.56302 Eigenvalues --- 0.66817 RFO step: Lambda=-7.20421171D-04 EMin= 1.32870145D-02 Quartic linear search produced a step of 0.30895. Iteration 1 RMS(Cart)= 0.03204105 RMS(Int)= 0.00094486 Iteration 2 RMS(Cart)= 0.00094106 RMS(Int)= 0.00056080 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00056080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53519 -0.00063 -0.00074 -0.00039 -0.00141 2.53379 R2 2.83435 0.00008 -0.00446 0.00452 0.00029 2.83464 R3 2.05511 0.00057 0.00048 0.00164 0.00212 2.05723 R4 2.76709 -0.00159 0.00416 -0.00656 -0.00295 2.76414 R5 2.05437 0.00020 -0.00056 0.00091 0.00035 2.05473 R6 2.53534 -0.00074 -0.00061 -0.00082 -0.00171 2.53363 R7 2.05440 0.00019 -0.00045 0.00080 0.00035 2.05475 R8 2.83430 0.00010 -0.00443 0.00455 0.00035 2.83465 R9 2.05520 0.00054 0.00054 0.00149 0.00203 2.05723 R10 2.91839 -0.00197 0.00442 -0.00428 0.00067 2.91907 R11 2.10611 -0.00276 -0.00407 -0.00561 -0.00967 2.09644 R12 2.09716 0.00117 0.00458 0.00210 0.00668 2.10384 R13 2.10605 -0.00274 -0.00402 -0.00556 -0.00958 2.09646 R14 2.09714 0.00117 0.00458 0.00210 0.00668 2.10382 A1 2.15125 -0.00004 0.00333 0.00015 0.00132 2.15257 A2 2.13082 -0.00039 0.00344 -0.00498 -0.00211 2.12871 A3 2.00073 0.00043 -0.00279 0.00453 0.00117 2.00190 A4 2.11011 0.00009 0.00172 0.00127 0.00111 2.11123 A5 2.13317 -0.00006 0.00124 -0.00127 0.00087 2.13403 A6 2.03955 -0.00003 -0.00305 0.00038 -0.00177 2.03778 A7 2.11017 0.00009 0.00182 0.00116 0.00111 2.11128 A8 2.03945 -0.00001 -0.00325 0.00064 -0.00171 2.03774 A9 2.13322 -0.00008 0.00133 -0.00143 0.00081 2.13403 A10 2.15127 -0.00003 0.00329 0.00020 0.00134 2.15260 A11 2.13086 -0.00041 0.00362 -0.00521 -0.00216 2.12871 A12 2.00067 0.00043 -0.00294 0.00470 0.00119 2.00187 A13 2.01753 -0.00002 0.00072 -0.00135 -0.00088 2.01665 A14 1.91249 -0.00028 0.01040 -0.01086 -0.00052 1.91197 A15 1.86589 0.00098 -0.00741 0.01793 0.01065 1.87654 A16 1.90641 -0.00002 -0.00025 -0.00247 -0.00270 1.90372 A17 1.90893 -0.00065 -0.00328 -0.00182 -0.00519 1.90374 A18 1.84449 0.00000 -0.00024 -0.00102 -0.00124 1.84325 A19 2.01762 -0.00005 0.00084 -0.00155 -0.00096 2.01666 A20 1.91238 -0.00026 0.01035 -0.01071 -0.00042 1.91196 A21 1.86587 0.00099 -0.00738 0.01790 0.01066 1.87653 A22 1.90630 0.00000 -0.00032 -0.00232 -0.00262 1.90368 A23 1.90901 -0.00065 -0.00330 -0.00186 -0.00525 1.90377 A24 1.84457 -0.00001 -0.00027 -0.00104 -0.00130 1.84328 D1 -0.09323 0.00091 0.05030 0.01810 0.06853 -0.02470 D2 3.01916 0.00097 0.04513 0.03379 0.07909 3.09825 D3 3.07992 0.00095 0.00354 0.03010 0.03344 3.11336 D4 -0.09088 0.00102 -0.00163 0.04580 0.04400 -0.04688 D5 0.10637 0.00014 -0.03058 0.01208 -0.01857 0.08780 D6 2.26892 -0.00012 -0.02222 -0.00093 -0.02313 2.24579 D7 -2.02324 0.00026 -0.02115 0.00198 -0.01923 -2.04247 D8 -3.06463 0.00008 0.01356 0.00074 0.01414 -3.05050 D9 -0.90208 -0.00018 0.02192 -0.01227 0.00957 -0.89251 D10 1.08894 0.00020 0.02299 -0.00936 0.01348 1.10242 D11 0.08326 -0.00144 -0.06046 -0.03419 -0.09455 -0.01129 D12 -3.03073 -0.00149 -0.05551 -0.04911 -0.10457 -3.13530 D13 -3.03064 -0.00150 -0.05559 -0.04905 -0.10459 -3.13523 D14 0.13855 -0.00156 -0.05063 -0.06396 -0.11461 0.02394 D15 -0.09261 0.00089 0.05049 0.01772 0.06835 -0.02426 D16 3.08012 0.00095 0.00372 0.03033 0.03385 3.11397 D17 3.01987 0.00096 0.04523 0.03348 0.07889 3.09877 D18 -0.09058 0.00101 -0.00154 0.04610 0.04439 -0.04619 D19 0.10578 0.00015 -0.03078 0.01246 -0.01839 0.08739 D20 2.26851 -0.00012 -0.02238 -0.00073 -0.02308 2.24542 D21 -2.02368 0.00026 -0.02127 0.00215 -0.01917 -2.04286 D22 -3.06484 0.00008 0.01339 0.00054 0.01377 -3.05107 D23 -0.90211 -0.00018 0.02180 -0.01264 0.00908 -0.89303 D24 1.08888 0.00019 0.02291 -0.00976 0.01299 1.10188 D25 -0.10434 -0.00064 0.01857 -0.02635 -0.00795 -0.11229 D26 -2.27007 -0.00025 0.00452 -0.00899 -0.00455 -2.27462 D27 2.00206 0.00012 0.00686 -0.00544 0.00130 2.00336 D28 -2.27025 -0.00024 0.00449 -0.00882 -0.00441 -2.27466 D29 1.84721 0.00015 -0.00957 0.00854 -0.00101 1.84620 D30 -0.16384 0.00052 -0.00723 0.01209 0.00484 -0.15901 D31 2.00196 0.00013 0.00674 -0.00523 0.00139 2.00335 D32 -0.16376 0.00052 -0.00732 0.01213 0.00479 -0.15898 D33 -2.17482 0.00089 -0.00498 0.01568 0.01063 -2.16419 Item Value Threshold Converged? Maximum Force 0.002764 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.170528 0.001800 NO RMS Displacement 0.032014 0.001200 NO Predicted change in Energy=-5.922787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388110 0.415569 -0.108493 2 6 0 -0.048387 0.436622 -0.058444 3 6 0 0.680558 1.699263 0.059561 4 6 0 0.029053 2.870069 0.107889 5 6 0 -1.463606 2.987203 0.016519 6 6 0 -2.235816 1.649830 -0.018597 7 1 0 -1.946104 -0.512255 -0.222172 8 1 0 0.547932 -0.472180 -0.085584 9 1 0 1.765726 1.637124 0.088229 10 1 0 0.553591 3.817278 0.220983 11 1 0 -1.840104 3.601197 0.860320 12 1 0 -2.954968 1.668528 -0.863133 13 1 0 -1.698487 3.567266 -0.904241 14 1 0 -2.856496 1.563761 0.901604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340823 0.000000 3 C 2.440389 1.462719 0.000000 4 C 2.842489 2.440353 1.340739 0.000000 5 C 2.575777 2.917863 2.501615 1.500033 0.000000 6 C 1.500029 2.501660 2.917840 2.575774 1.544703 7 H 1.088640 2.128028 3.445219 3.930687 3.540619 8 H 2.129996 1.087316 2.180326 3.387816 4.003004 9 H 3.387858 2.180304 1.087324 2.129923 3.500920 10 H 3.930697 3.445183 2.127949 1.088639 2.190871 11 H 3.360227 3.750854 3.257653 2.143466 1.109387 12 H 2.143463 3.257810 3.750914 3.360203 2.176431 13 H 3.265385 3.638561 3.174618 2.120114 1.113302 14 H 2.120094 3.174524 3.638426 3.265396 2.179381 6 7 8 9 10 6 C 0.000000 7 H 2.190887 0.000000 8 H 3.500952 2.498094 0.000000 9 H 4.002988 4.300449 2.441803 0.000000 10 H 3.540625 5.018936 4.300403 2.497992 0.000000 11 H 2.176446 4.254822 4.815584 4.178004 2.487010 12 H 1.109400 2.486857 4.178220 4.815707 4.254694 13 H 2.179369 4.143552 4.694009 4.087935 2.529919 14 H 1.113293 2.530125 4.087753 4.693815 4.143703 11 12 13 14 11 H 0.000000 12 H 2.819294 0.000000 13 H 1.770560 2.277200 0.000000 14 H 2.277257 1.770584 2.935318 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.133329 -1.421208 0.013804 2 6 0 -1.283116 -0.731436 0.010364 3 6 0 -1.283257 0.731135 -0.010433 4 6 0 -0.133712 1.421149 -0.013637 5 6 0 1.217638 0.771762 0.033774 6 6 0 1.217833 -0.771459 -0.033876 7 1 0 -0.113857 -2.508885 0.055237 8 1 0 -2.253893 -1.221153 0.005565 9 1 0 -2.254161 1.220623 -0.005908 10 1 0 -0.114519 2.508851 -0.054507 11 1 0 1.850117 1.170666 -0.785729 12 1 0 1.850561 -1.170169 0.785548 13 1 0 1.711658 1.094648 0.977771 14 1 0 1.711748 -1.094241 -0.977953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0701470 4.9668411 2.5916400 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6138464766 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000674 0.000000 -0.000705 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.318008629802E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0016 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 -0.000838321 0.000538833 -0.002243310 2 6 0.000372005 0.000515009 0.001072384 3 6 -0.000204561 -0.000678309 -0.001058424 4 6 -0.000940409 0.000550926 0.002235395 5 6 -0.000348957 -0.000874296 -0.002177459 6 6 0.000581794 0.000738934 0.002159285 7 1 0.000076024 -0.000226284 0.000928952 8 1 -0.000015920 -0.000266413 -0.001132434 9 1 0.000223919 0.000146922 0.001119151 10 1 0.000234515 0.000051601 -0.000913292 11 1 0.000705240 -0.000124455 0.000023335 12 1 0.000460262 -0.000548465 -0.000016148 13 1 -0.000353634 -0.000260656 0.000658087 14 1 0.000048043 0.000436653 -0.000655521 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243310 RMS 0.000890765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001108142 RMS 0.000366887 Search for a local minimum. Step number 5 out of a maximum of 81 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 4 5 DE= -7.46D-04 DEPred=-5.92D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.4000D+00 8.2846D-01 Trust test= 1.26D+00 RLast= 2.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.01015 0.01609 0.01645 0.01940 0.02308 Eigenvalues --- 0.02464 0.02621 0.04394 0.04624 0.06375 Eigenvalues --- 0.06660 0.10097 0.10230 0.10554 0.12788 Eigenvalues --- 0.15758 0.15998 0.16000 0.16042 0.21570 Eigenvalues --- 0.21932 0.22000 0.33500 0.33719 0.33721 Eigenvalues --- 0.33743 0.34079 0.35888 0.37230 0.37230 Eigenvalues --- 0.38007 0.38511 0.40356 0.49155 0.56299 Eigenvalues --- 0.66737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.10710742D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36012 -0.36012 Iteration 1 RMS(Cart)= 0.01636213 RMS(Int)= 0.00022097 Iteration 2 RMS(Cart)= 0.00023157 RMS(Int)= 0.00010224 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53379 0.00024 -0.00051 0.00119 0.00063 2.53442 R2 2.83464 -0.00051 0.00011 -0.00168 -0.00153 2.83311 R3 2.05723 0.00006 0.00076 -0.00027 0.00050 2.05773 R4 2.76414 -0.00024 -0.00106 0.00067 -0.00050 2.76364 R5 2.05473 0.00024 0.00013 0.00086 0.00099 2.05572 R6 2.53363 0.00034 -0.00062 0.00150 0.00083 2.53446 R7 2.05475 0.00024 0.00013 0.00087 0.00100 2.05574 R8 2.83465 -0.00052 0.00013 -0.00170 -0.00152 2.83313 R9 2.05723 0.00006 0.00073 -0.00022 0.00051 2.05774 R10 2.91907 -0.00111 0.00024 -0.00179 -0.00144 2.91762 R11 2.09644 -0.00029 -0.00348 0.00151 -0.00197 2.09447 R12 2.10384 -0.00061 0.00240 -0.00329 -0.00089 2.10295 R13 2.09646 -0.00030 -0.00345 0.00148 -0.00198 2.09449 R14 2.10382 -0.00060 0.00241 -0.00328 -0.00088 2.10294 A1 2.15257 -0.00013 0.00047 -0.00088 -0.00072 2.15185 A2 2.12871 -0.00010 -0.00076 -0.00029 -0.00099 2.12772 A3 2.00190 0.00023 0.00042 0.00123 0.00171 2.00361 A4 2.11123 -0.00010 0.00040 -0.00025 -0.00028 2.11095 A5 2.13403 -0.00019 0.00031 -0.00189 -0.00141 2.13263 A6 2.03778 0.00029 -0.00064 0.00229 0.00182 2.03960 A7 2.11128 -0.00011 0.00040 -0.00029 -0.00032 2.11096 A8 2.03774 0.00030 -0.00062 0.00227 0.00183 2.03956 A9 2.13403 -0.00019 0.00029 -0.00184 -0.00138 2.13265 A10 2.15260 -0.00015 0.00048 -0.00094 -0.00076 2.15184 A11 2.12871 -0.00009 -0.00078 -0.00023 -0.00094 2.12776 A12 2.00187 0.00024 0.00043 0.00121 0.00171 2.00358 A13 2.01665 0.00021 -0.00032 0.00031 -0.00010 2.01655 A14 1.91197 -0.00065 -0.00019 -0.00942 -0.00959 1.90238 A15 1.87654 0.00040 0.00384 0.00522 0.00908 1.88562 A16 1.90372 0.00020 -0.00097 0.00132 0.00035 1.90407 A17 1.90374 -0.00018 -0.00187 0.00283 0.00096 1.90470 A18 1.84325 0.00001 -0.00045 -0.00019 -0.00064 1.84261 A19 2.01666 0.00022 -0.00035 0.00036 -0.00009 2.01657 A20 1.91196 -0.00065 -0.00015 -0.00942 -0.00955 1.90241 A21 1.87653 0.00040 0.00384 0.00520 0.00906 1.88559 A22 1.90368 0.00020 -0.00094 0.00134 0.00039 1.90407 A23 1.90377 -0.00019 -0.00189 0.00280 0.00091 1.90468 A24 1.84328 0.00001 -0.00047 -0.00021 -0.00067 1.84261 D1 -0.02470 0.00008 0.02468 -0.00525 0.01942 -0.00528 D2 3.09825 0.00022 0.02848 0.00452 0.03300 3.13125 D3 3.11336 0.00057 0.01204 0.01357 0.02562 3.13898 D4 -0.04688 0.00071 0.01585 0.02335 0.03920 -0.00768 D5 0.08780 0.00044 -0.00669 0.01417 0.00747 0.09527 D6 2.24579 0.00033 -0.00833 0.00859 0.00026 2.24605 D7 -2.04247 0.00023 -0.00693 0.00634 -0.00061 -2.04308 D8 -3.05050 -0.00002 0.00509 -0.00341 0.00168 -3.04881 D9 -0.89251 -0.00013 0.00345 -0.00899 -0.00553 -0.89804 D10 1.10242 -0.00023 0.00485 -0.01124 -0.00640 1.09602 D11 -0.01129 -0.00034 -0.03405 0.00019 -0.03384 -0.04513 D12 -3.13530 -0.00047 -0.03766 -0.00898 -0.04663 3.10125 D13 -3.13523 -0.00047 -0.03766 -0.00902 -0.04669 3.10127 D14 0.02394 -0.00059 -0.04127 -0.01819 -0.05948 -0.03553 D15 -0.02426 0.00007 0.02461 -0.00526 0.01935 -0.00491 D16 3.11397 0.00057 0.01219 0.01329 0.02548 3.13945 D17 3.09877 0.00021 0.02841 0.00447 0.03287 3.13164 D18 -0.04619 0.00070 0.01599 0.02302 0.03900 -0.00719 D19 0.08739 0.00044 -0.00662 0.01417 0.00754 0.09492 D20 2.24542 0.00033 -0.00831 0.00853 0.00023 2.24565 D21 -2.04286 0.00023 -0.00690 0.00631 -0.00061 -2.04347 D22 -3.05107 -0.00002 0.00496 -0.00315 0.00181 -3.04926 D23 -0.89303 -0.00013 0.00327 -0.00879 -0.00550 -0.89853 D24 1.10188 -0.00023 0.00468 -0.01101 -0.00634 1.09554 D25 -0.11229 -0.00068 -0.00286 -0.01761 -0.02047 -0.13276 D26 -2.27462 -0.00013 -0.00164 -0.00641 -0.00804 -2.28265 D27 2.00336 -0.00015 0.00047 -0.00840 -0.00795 1.99541 D28 -2.27466 -0.00012 -0.00159 -0.00636 -0.00794 -2.28260 D29 1.84620 0.00043 -0.00036 0.00484 0.00449 1.85069 D30 -0.15901 0.00040 0.00174 0.00284 0.00458 -0.15443 D31 2.00335 -0.00015 0.00050 -0.00838 -0.00789 1.99546 D32 -0.15898 0.00040 0.00172 0.00282 0.00454 -0.15444 D33 -2.16419 0.00038 0.00383 0.00082 0.00463 -2.15956 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.086534 0.001800 NO RMS Displacement 0.016368 0.001200 NO Predicted change in Energy=-1.286622D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388831 0.416092 -0.108681 2 6 0 -0.048454 0.437818 -0.068514 3 6 0 0.679496 1.698684 0.069630 4 6 0 0.028228 2.870490 0.108096 5 6 0 -1.463207 2.986694 0.009096 6 6 0 -2.235153 1.649745 -0.011227 7 1 0 -1.946531 -0.513255 -0.213530 8 1 0 0.548008 -0.469748 -0.131376 9 1 0 1.763622 1.635784 0.133950 10 1 0 0.554210 3.818206 0.212488 11 1 0 -1.833449 3.606398 0.850117 12 1 0 -2.956171 1.660123 -0.852937 13 1 0 -1.703633 3.560713 -0.913450 14 1 0 -2.853354 1.571529 0.910779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341155 0.000000 3 C 2.440249 1.462456 0.000000 4 C 2.842379 2.440279 1.341178 0.000000 5 C 2.574373 2.916216 2.500761 1.499227 0.000000 6 C 1.499218 2.500740 2.916181 2.574364 1.543939 7 H 1.088902 2.127973 3.445123 3.931010 3.540170 8 H 2.129923 1.087839 2.181694 3.388909 4.001463 9 H 3.388876 2.181681 1.087853 2.129967 3.500425 10 H 3.931023 3.445169 2.128022 1.088908 2.191518 11 H 3.360808 3.750998 3.250142 2.134947 1.108345 12 H 2.134967 3.250257 3.751092 3.360835 2.175278 13 H 3.261195 3.634007 3.180078 2.125866 1.112831 14 H 2.125831 3.179902 3.633831 3.261152 2.179045 6 7 8 9 10 6 C 0.000000 7 H 2.191528 0.000000 8 H 3.500381 2.496271 0.000000 9 H 4.001434 4.301668 2.445686 0.000000 10 H 3.540172 5.019637 4.301724 2.496360 0.000000 11 H 2.175263 4.256251 4.821787 4.163549 2.480393 12 H 1.108355 2.480280 4.163685 4.821928 4.256199 13 H 2.179064 4.140785 4.682536 4.101738 2.536118 14 H 1.112828 2.536281 4.101483 4.682314 4.140853 11 12 13 14 11 H 0.000000 12 H 2.819376 0.000000 13 H 1.768928 2.277006 0.000000 14 H 2.276967 1.768930 2.933688 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.133238 -1.421095 0.011997 2 6 0 -1.282966 -0.730612 0.019456 3 6 0 -1.282547 0.731325 -0.019517 4 6 0 -0.132419 1.421184 -0.011854 5 6 0 1.217145 0.770468 0.042235 6 6 0 1.216682 -0.771155 -0.042307 7 1 0 -0.115233 -2.509406 0.043015 8 1 0 -2.253427 -1.221210 0.049692 9 1 0 -2.252753 1.222445 -0.049949 10 1 0 -0.113772 2.509503 -0.042436 11 1 0 1.847224 1.178129 -0.773388 12 1 0 1.846704 -1.179201 0.773182 13 1 0 1.713082 1.083716 0.987918 14 1 0 1.712240 -1.084669 -0.988096 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0708600 4.9707902 2.5935604 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6334051044 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000542 -0.000001 0.000205 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.316488005399E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0016 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 -0.000063064 -0.000077116 -0.001039261 2 6 0.000176561 0.000157219 0.000525142 3 6 -0.000049802 -0.000207792 -0.000512202 4 6 0.000043824 0.000071479 0.001029135 5 6 -0.000346986 -0.000573073 -0.001848909 6 6 0.000311533 0.000592787 0.001839160 7 1 0.000094273 0.000014061 0.000241725 8 1 -0.000074500 0.000009413 -0.000185795 9 1 -0.000052462 0.000065606 0.000176374 10 1 0.000036187 -0.000096773 -0.000231253 11 1 -0.000126144 0.000383424 0.000505663 12 1 -0.000390505 -0.000082089 -0.000502272 13 1 0.000093755 -0.000349507 0.000505900 14 1 0.000347331 0.000092361 -0.000503406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848909 RMS 0.000541243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000640221 RMS 0.000190477 Search for a local minimum. Step number 6 out of a maximum of 81 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 4 5 6 DE= -1.52D-04 DEPred=-1.29D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.4000D+00 3.9943D-01 Trust test= 1.18D+00 RLast= 1.33D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00964 0.01609 0.01696 0.01938 0.02237 Eigenvalues --- 0.02429 0.02619 0.04308 0.04396 0.06371 Eigenvalues --- 0.06658 0.09971 0.10232 0.10562 0.12786 Eigenvalues --- 0.15702 0.16000 0.16000 0.16042 0.21557 Eigenvalues --- 0.21925 0.22000 0.33500 0.33719 0.33721 Eigenvalues --- 0.33743 0.34074 0.35861 0.37230 0.37230 Eigenvalues --- 0.38257 0.39609 0.40362 0.48992 0.56293 Eigenvalues --- 0.66654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.64055928D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42857 -0.56570 0.13713 Iteration 1 RMS(Cart)= 0.00431003 RMS(Int)= 0.00004103 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00003923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53442 0.00000 0.00046 -0.00031 0.00018 2.53460 R2 2.83311 0.00012 -0.00070 0.00139 0.00067 2.83378 R3 2.05773 -0.00008 -0.00008 -0.00017 -0.00025 2.05748 R4 2.76364 -0.00023 0.00019 -0.00099 -0.00075 2.76289 R5 2.05572 -0.00004 0.00038 -0.00044 -0.00006 2.05566 R6 2.53446 -0.00004 0.00059 -0.00053 0.00009 2.53455 R7 2.05574 -0.00005 0.00038 -0.00048 -0.00009 2.05565 R8 2.83313 0.00012 -0.00070 0.00138 0.00065 2.83378 R9 2.05774 -0.00009 -0.00006 -0.00021 -0.00027 2.05746 R10 2.91762 -0.00059 -0.00071 -0.00095 -0.00171 2.91591 R11 2.09447 0.00064 0.00048 0.00178 0.00226 2.09673 R12 2.10295 -0.00062 -0.00130 -0.00101 -0.00231 2.10064 R13 2.09449 0.00063 0.00047 0.00177 0.00224 2.09673 R14 2.10294 -0.00062 -0.00129 -0.00100 -0.00229 2.10065 A1 2.15185 -0.00002 -0.00049 0.00010 -0.00030 2.15155 A2 2.12772 -0.00006 -0.00014 -0.00049 -0.00067 2.12706 A3 2.00361 0.00008 0.00057 0.00039 0.00092 2.00453 A4 2.11095 -0.00002 -0.00027 0.00003 -0.00009 2.11086 A5 2.13263 -0.00006 -0.00072 0.00012 -0.00069 2.13194 A6 2.03960 0.00008 0.00102 -0.00015 0.00079 2.04039 A7 2.11096 -0.00002 -0.00029 0.00003 -0.00011 2.11085 A8 2.03956 0.00009 0.00102 -0.00009 0.00084 2.04041 A9 2.13265 -0.00007 -0.00070 0.00006 -0.00073 2.13192 A10 2.15184 -0.00001 -0.00051 0.00015 -0.00027 2.15157 A11 2.12776 -0.00007 -0.00011 -0.00058 -0.00073 2.12704 A12 2.00358 0.00008 0.00057 0.00043 0.00096 2.00453 A13 2.01655 0.00002 0.00008 -0.00043 -0.00037 2.01618 A14 1.90238 -0.00015 -0.00404 0.00031 -0.00373 1.89865 A15 1.88562 0.00010 0.00243 0.00104 0.00347 1.88909 A16 1.90407 0.00001 0.00052 -0.00118 -0.00066 1.90340 A17 1.90470 0.00001 0.00112 0.00017 0.00128 1.90598 A18 1.84261 0.00001 -0.00010 0.00017 0.00008 1.84269 A19 2.01657 0.00001 0.00009 -0.00049 -0.00041 2.01616 A20 1.90241 -0.00015 -0.00403 0.00032 -0.00371 1.89870 A21 1.88559 0.00011 0.00242 0.00105 0.00347 1.88906 A22 1.90407 0.00001 0.00053 -0.00117 -0.00065 1.90343 A23 1.90468 0.00001 0.00111 0.00018 0.00128 1.90595 A24 1.84261 0.00001 -0.00011 0.00018 0.00008 1.84269 D1 -0.00528 -0.00007 -0.00107 -0.00049 -0.00156 -0.00683 D2 3.13125 -0.00002 0.00330 0.00048 0.00377 3.13501 D3 3.13898 0.00013 0.00639 0.00030 0.00668 -3.13752 D4 -0.00768 0.00019 0.01076 0.00126 0.01200 0.00432 D5 0.09527 0.00022 0.00575 0.00387 0.00962 0.10490 D6 2.24605 0.00013 0.00328 0.00223 0.00553 2.25158 D7 -2.04308 0.00012 0.00238 0.00316 0.00554 -2.03754 D8 -3.04881 0.00003 -0.00122 0.00314 0.00191 -3.04690 D9 -0.89804 -0.00006 -0.00368 0.00150 -0.00218 -0.90022 D10 1.09602 -0.00007 -0.00459 0.00243 -0.00218 1.09385 D11 -0.04513 0.00000 -0.00154 -0.00133 -0.00287 -0.04800 D12 3.10125 -0.00005 -0.00565 -0.00215 -0.00781 3.09344 D13 3.10127 -0.00005 -0.00567 -0.00224 -0.00792 3.09336 D14 -0.03553 -0.00010 -0.00977 -0.00307 -0.01286 -0.04839 D15 -0.00491 -0.00008 -0.00108 -0.00061 -0.00169 -0.00660 D16 3.13945 0.00013 0.00628 0.00021 0.00648 -3.13726 D17 3.13164 -0.00002 0.00327 0.00025 0.00352 3.13515 D18 -0.00719 0.00018 0.01063 0.00108 0.01169 0.00450 D19 0.09492 0.00022 0.00575 0.00400 0.00976 0.10468 D20 2.24565 0.00013 0.00326 0.00238 0.00565 2.25130 D21 -2.04347 0.00012 0.00237 0.00328 0.00565 -2.03782 D22 -3.04926 0.00003 -0.00111 0.00323 0.00211 -3.04715 D23 -0.89853 -0.00006 -0.00360 0.00161 -0.00200 -0.90053 D24 1.09554 -0.00007 -0.00450 0.00251 -0.00200 1.09353 D25 -0.13276 -0.00027 -0.00768 -0.00526 -0.01295 -0.14571 D26 -2.28265 -0.00010 -0.00282 -0.00440 -0.00723 -2.28988 D27 1.99541 -0.00012 -0.00358 -0.00408 -0.00767 1.98775 D28 -2.28260 -0.00010 -0.00280 -0.00442 -0.00722 -2.28981 D29 1.85069 0.00008 0.00206 -0.00356 -0.00149 1.84920 D30 -0.15443 0.00006 0.00130 -0.00324 -0.00193 -0.15636 D31 1.99546 -0.00011 -0.00357 -0.00407 -0.00765 1.98781 D32 -0.15444 0.00006 0.00129 -0.00321 -0.00192 -0.15636 D33 -2.15956 0.00004 0.00053 -0.00289 -0.00236 -2.16192 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.019023 0.001800 NO RMS Displacement 0.004311 0.001200 NO Predicted change in Energy=-1.346094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388739 0.416544 -0.111334 2 6 0 -0.048278 0.438208 -0.070732 3 6 0 0.679255 1.698362 0.071846 4 6 0 0.027885 2.870149 0.110807 5 6 0 -1.463482 2.986362 0.005759 6 6 0 -2.235043 1.650152 -0.007924 7 1 0 -1.945846 -0.513321 -0.213341 8 1 0 0.547747 -0.469030 -0.141443 9 1 0 1.762865 1.635755 0.143857 10 1 0 0.554632 3.817563 0.212545 11 1 0 -1.833338 3.609669 0.845864 12 1 0 -2.958946 1.658385 -0.848743 13 1 0 -1.703783 3.556822 -0.917555 14 1 0 -2.850147 1.573655 0.914835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341251 0.000000 3 C 2.439920 1.462061 0.000000 4 C 2.841892 2.439897 1.341226 0.000000 5 C 2.573570 2.915775 2.500927 1.499572 0.000000 6 C 1.499571 2.500939 2.915788 2.573584 1.543033 7 H 1.088771 2.127559 3.444420 3.930465 3.539557 8 H 2.129584 1.087808 2.181827 3.388805 4.000806 9 H 3.388835 2.181836 1.087803 2.129548 3.500360 10 H 3.930460 3.444385 2.127520 1.088763 2.192359 11 H 3.363026 3.752966 3.250434 2.133389 1.109541 12 H 2.133422 3.250557 3.753077 3.363074 2.174882 13 H 3.257391 3.630917 3.179884 2.127845 1.111611 14 H 2.127825 3.179788 3.630821 3.257364 2.178302 6 7 8 9 10 6 C 0.000000 7 H 2.192362 0.000000 8 H 3.500383 2.495023 0.000000 9 H 4.000814 4.301239 2.447044 0.000000 10 H 3.539571 5.018996 4.301189 2.494960 0.000000 11 H 2.174863 4.258359 4.824948 4.161949 2.479256 12 H 1.109540 2.479196 4.162098 4.825066 4.258357 13 H 2.178315 4.137702 4.677523 4.103016 2.538809 14 H 1.111615 2.538900 4.102922 4.677407 4.137734 11 12 13 14 11 H 0.000000 12 H 2.818900 0.000000 13 H 1.768962 2.276891 0.000000 14 H 2.276842 1.768961 2.933386 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.132464 -1.420914 0.013326 2 6 0 -1.282630 -0.730977 0.021007 3 6 0 -1.282917 0.730478 -0.021058 4 6 0 -0.133044 1.420854 -0.013238 5 6 0 1.216785 0.770365 0.046270 6 6 0 1.217100 -0.769889 -0.046304 7 1 0 -0.114707 -2.509202 0.040464 8 1 0 -2.252306 -1.222548 0.058610 9 1 0 -2.252770 1.221683 -0.058697 10 1 0 -0.115735 2.509147 -0.040129 11 1 0 1.848133 1.182349 -0.767824 12 1 0 1.848744 -1.181635 0.767680 13 1 0 1.710683 1.079888 0.992811 14 1 0 1.710985 -1.079183 -0.992931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0730205 4.9702704 2.5943732 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6401841460 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000237 0.000002 -0.000242 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.316292416393E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0016 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 -0.000052307 -0.000019232 -0.000100038 2 6 -0.000023805 -0.000012243 0.000043452 3 6 0.000008340 -0.000000847 -0.000044509 4 6 -0.000025613 0.000079121 0.000096575 5 6 0.000010222 -0.000158357 -0.000463513 6 6 0.000144836 0.000069981 0.000464549 7 1 -0.000001419 0.000058211 -0.000058727 8 1 -0.000010347 0.000001275 0.000013143 9 1 -0.000002345 0.000005078 -0.000014490 10 1 -0.000050948 -0.000021641 0.000064232 11 1 -0.000159435 0.000217634 0.000107025 12 1 -0.000265022 0.000029089 -0.000107095 13 1 0.000198019 -0.000152171 0.000096056 14 1 0.000229823 -0.000095898 -0.000096658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464549 RMS 0.000141422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256442 RMS 0.000069353 Search for a local minimum. Step number 7 out of a maximum of 81 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 4 5 6 7 DE= -1.96D-05 DEPred=-1.35D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 2.4000D+00 1.1719D-01 Trust test= 1.45D+00 RLast= 3.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00790 0.01505 0.01609 0.01937 0.02095 Eigenvalues --- 0.02522 0.02619 0.04398 0.04470 0.06370 Eigenvalues --- 0.06658 0.10230 0.10295 0.10730 0.12783 Eigenvalues --- 0.15765 0.15999 0.16000 0.16066 0.21526 Eigenvalues --- 0.21915 0.22000 0.33501 0.33719 0.33721 Eigenvalues --- 0.33737 0.34072 0.34929 0.36339 0.37230 Eigenvalues --- 0.37230 0.38792 0.40400 0.49053 0.56300 Eigenvalues --- 0.66649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.23675938D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27062 -0.24375 -0.04739 0.02052 Iteration 1 RMS(Cart)= 0.00318414 RMS(Int)= 0.00000840 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53460 -0.00002 0.00009 -0.00005 0.00005 2.53465 R2 2.83378 -0.00008 0.00013 -0.00023 -0.00010 2.83368 R3 2.05748 -0.00004 -0.00010 -0.00010 -0.00019 2.05729 R4 2.76289 0.00003 -0.00016 0.00007 -0.00007 2.76282 R5 2.05566 -0.00001 0.00000 -0.00002 -0.00002 2.05564 R6 2.53455 0.00002 0.00008 0.00002 0.00011 2.53466 R7 2.05565 0.00000 -0.00001 0.00000 -0.00001 2.05564 R8 2.83378 -0.00008 0.00013 -0.00022 -0.00010 2.83368 R9 2.05746 -0.00004 -0.00010 -0.00008 -0.00018 2.05729 R10 2.91591 -0.00007 -0.00052 -0.00010 -0.00063 2.91528 R11 2.09673 0.00026 0.00076 0.00057 0.00133 2.09806 R12 2.10064 -0.00020 -0.00078 -0.00042 -0.00120 2.09944 R13 2.09673 0.00025 0.00075 0.00057 0.00132 2.09805 R14 2.10065 -0.00020 -0.00078 -0.00042 -0.00120 2.09945 A1 2.15155 -0.00002 -0.00013 -0.00018 -0.00030 2.15126 A2 2.12706 0.00004 -0.00016 0.00030 0.00012 2.12718 A3 2.00453 -0.00002 0.00027 -0.00011 0.00015 2.00468 A4 2.11086 -0.00001 -0.00005 -0.00003 -0.00006 2.11080 A5 2.13194 0.00000 -0.00024 0.00002 -0.00023 2.13170 A6 2.04039 0.00001 0.00030 0.00001 0.00029 2.04068 A7 2.11085 -0.00001 -0.00006 -0.00003 -0.00006 2.11079 A8 2.04041 0.00001 0.00031 -0.00002 0.00028 2.04069 A9 2.13192 0.00000 -0.00025 0.00004 -0.00022 2.13170 A10 2.15157 -0.00002 -0.00012 -0.00019 -0.00031 2.15126 A11 2.12704 0.00004 -0.00018 0.00032 0.00014 2.12717 A12 2.00453 -0.00002 0.00028 -0.00012 0.00015 2.00468 A13 2.01618 0.00002 -0.00008 -0.00011 -0.00021 2.01597 A14 1.89865 -0.00001 -0.00126 -0.00005 -0.00130 1.89735 A15 1.88909 -0.00006 0.00096 -0.00028 0.00068 1.88977 A16 1.90340 -0.00002 -0.00011 -0.00013 -0.00025 1.90315 A17 1.90598 0.00006 0.00048 0.00060 0.00107 1.90705 A18 1.84269 0.00000 0.00003 -0.00001 0.00002 1.84271 A19 2.01616 0.00003 -0.00009 -0.00009 -0.00020 2.01597 A20 1.89870 -0.00001 -0.00125 -0.00007 -0.00132 1.89738 A21 1.88906 -0.00006 0.00096 -0.00028 0.00069 1.88975 A22 1.90343 -0.00002 -0.00011 -0.00014 -0.00025 1.90318 A23 1.90595 0.00006 0.00048 0.00060 0.00108 1.90703 A24 1.84269 0.00000 0.00003 -0.00001 0.00002 1.84271 D1 -0.00683 -0.00001 -0.00131 0.00061 -0.00069 -0.00753 D2 3.13501 -0.00002 0.00028 0.00032 0.00060 3.13561 D3 -3.13752 -0.00001 0.00181 -0.00009 0.00172 -3.13580 D4 0.00432 -0.00001 0.00340 -0.00038 0.00301 0.00734 D5 0.10490 0.00006 0.00319 0.00319 0.00638 0.11127 D6 2.25158 0.00004 0.00198 0.00289 0.00487 2.25644 D7 -2.03754 0.00001 0.00188 0.00269 0.00457 -2.03297 D8 -3.04690 0.00005 0.00027 0.00385 0.00412 -3.04278 D9 -0.90022 0.00004 -0.00094 0.00354 0.00260 -0.89762 D10 1.09385 0.00001 -0.00104 0.00335 0.00231 1.09615 D11 -0.04800 -0.00001 0.00025 -0.00268 -0.00242 -0.05042 D12 3.09344 -0.00001 -0.00122 -0.00243 -0.00365 3.08979 D13 3.09336 -0.00001 -0.00125 -0.00239 -0.00365 3.08971 D14 -0.04839 0.00000 -0.00272 -0.00215 -0.00488 -0.05326 D15 -0.00660 -0.00001 -0.00134 0.00054 -0.00080 -0.00740 D16 -3.13726 -0.00001 0.00174 -0.00019 0.00155 -3.13571 D17 3.13515 -0.00002 0.00022 0.00028 0.00049 3.13564 D18 0.00450 -0.00001 0.00330 -0.00045 0.00284 0.00734 D19 0.10468 0.00006 0.00322 0.00326 0.00648 0.11116 D20 2.25130 0.00004 0.00201 0.00297 0.00498 2.25628 D21 -2.03782 0.00001 0.00190 0.00278 0.00468 -2.03314 D22 -3.04715 0.00006 0.00034 0.00395 0.00428 -3.04287 D23 -0.90053 0.00004 -0.00087 0.00365 0.00278 -0.89775 D24 1.09353 0.00001 -0.00098 0.00347 0.00249 1.09602 D25 -0.14571 -0.00008 -0.00389 -0.00489 -0.00878 -0.15449 D26 -2.28988 -0.00007 -0.00208 -0.00462 -0.00670 -2.29658 D27 1.98775 -0.00009 -0.00231 -0.00486 -0.00717 1.98057 D28 -2.28981 -0.00007 -0.00208 -0.00464 -0.00672 -2.29653 D29 1.84920 -0.00006 -0.00026 -0.00438 -0.00464 1.84456 D30 -0.15636 -0.00008 -0.00050 -0.00461 -0.00511 -0.16147 D31 1.98781 -0.00010 -0.00231 -0.00488 -0.00719 1.98062 D32 -0.15636 -0.00009 -0.00050 -0.00461 -0.00511 -0.16147 D33 -2.16192 -0.00011 -0.00073 -0.00485 -0.00558 -2.16750 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009393 0.001800 NO RMS Displacement 0.003185 0.001200 NO Predicted change in Energy=-4.086913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388828 0.416790 -0.112892 2 6 0 -0.048338 0.438434 -0.072275 3 6 0 0.679029 1.698291 0.073349 4 6 0 0.027618 2.870117 0.112400 5 6 0 -1.463424 2.986163 0.003380 6 6 0 -2.234831 1.650207 -0.005558 7 1 0 -1.945991 -0.512850 -0.215550 8 1 0 0.547555 -0.468606 -0.146413 9 1 0 1.762404 1.635685 0.148728 10 1 0 0.554128 3.817466 0.214951 11 1 0 -1.834097 3.612891 0.841508 12 1 0 -2.962064 1.657412 -0.844432 13 1 0 -1.702023 3.553422 -0.921580 14 1 0 -2.846354 1.573852 0.918825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341280 0.000000 3 C 2.439869 1.462022 0.000000 4 C 2.841811 2.439868 1.341283 0.000000 5 C 2.573084 2.915324 2.500723 1.499519 0.000000 6 C 1.499520 2.500719 2.915324 2.573085 1.542701 7 H 1.088669 2.127571 3.444319 3.930286 3.538911 8 H 2.129466 1.087799 2.181977 3.388863 4.000238 9 H 3.388866 2.181980 1.087797 2.129466 3.500126 10 H 3.930287 3.444317 2.127571 1.088669 2.192337 11 H 3.365146 3.755145 3.251395 2.132907 1.110245 12 H 2.132924 3.251451 3.755203 3.365171 2.174922 13 H 3.254309 3.627553 3.178176 2.127834 1.110974 14 H 2.127819 3.178104 3.627484 3.254280 2.178338 6 7 8 9 10 6 C 0.000000 7 H 2.192337 0.000000 8 H 3.500125 2.494896 0.000000 9 H 4.000237 4.301290 2.447654 0.000000 10 H 3.538916 5.018721 4.301284 2.494892 0.000000 11 H 2.174911 4.260473 4.827719 4.162224 2.477507 12 H 1.110238 2.477486 4.162284 4.827777 4.260484 13 H 2.178349 4.134315 4.673135 4.101893 2.540008 14 H 1.110979 2.540036 4.101827 4.673064 4.134310 11 12 13 14 11 H 0.000000 12 H 2.817552 0.000000 13 H 1.769028 2.277829 0.000000 14 H 2.277789 1.769024 2.935180 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.132590 -1.420836 0.014081 2 6 0 -1.282656 -0.730681 0.022133 3 6 0 -1.282665 0.730669 -0.022163 4 6 0 -0.132602 1.420836 -0.014033 5 6 0 1.216737 0.769792 0.049076 6 6 0 1.216742 -0.769782 -0.049087 7 1 0 -0.114882 -2.509022 0.041260 8 1 0 -2.252212 -1.222218 0.062878 9 1 0 -2.252221 1.222202 -0.062895 10 1 0 -0.114909 2.509023 -0.041128 11 1 0 1.850590 1.184527 -0.762632 12 1 0 1.850671 -1.184529 0.762546 13 1 0 1.707617 1.076649 0.997305 14 1 0 1.707542 -1.076613 -0.997373 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0734283 4.9711350 2.5950150 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6454278057 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000001 0.000097 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.316225970232E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0016 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 0.000041393 -0.000045615 0.000140920 2 6 -0.000047458 -0.000048580 -0.000076039 3 6 0.000014863 0.000069647 0.000072535 4 6 0.000062560 -0.000016716 -0.000139716 5 6 0.000006148 0.000035183 0.000209897 6 6 -0.000026396 -0.000023243 -0.000205481 7 1 -0.000017109 0.000025716 -0.000136051 8 1 0.000015584 0.000008580 0.000060428 9 1 0.000001055 -0.000018386 -0.000059297 10 1 -0.000031180 0.000002177 0.000136549 11 1 -0.000153063 0.000077089 -0.000134534 12 1 -0.000143086 0.000094236 0.000132045 13 1 0.000150491 -0.000059562 -0.000141922 14 1 0.000126199 -0.000100526 0.000140666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209897 RMS 0.000096388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133599 RMS 0.000046726 Search for a local minimum. Step number 8 out of a maximum of 81 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 4 5 6 7 8 DE= -6.64D-06 DEPred=-4.09D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.4000D+00 7.9669D-02 Trust test= 1.63D+00 RLast= 2.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00257 0.01093 0.01609 0.01937 0.02161 Eigenvalues --- 0.02608 0.02630 0.04400 0.05678 0.06370 Eigenvalues --- 0.06661 0.10229 0.10420 0.10971 0.12781 Eigenvalues --- 0.15876 0.15999 0.16000 0.16105 0.21561 Eigenvalues --- 0.21907 0.22000 0.33514 0.33719 0.33721 Eigenvalues --- 0.33750 0.34071 0.36041 0.37230 0.37230 Eigenvalues --- 0.38830 0.40369 0.43211 0.49675 0.56314 Eigenvalues --- 0.66832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.34282078D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.56607 -1.34927 -0.29633 0.09471 -0.01518 Iteration 1 RMS(Cart)= 0.00987632 RMS(Int)= 0.00005201 Iteration 2 RMS(Cart)= 0.00006059 RMS(Int)= 0.00002317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53465 -0.00001 0.00005 0.00010 0.00016 2.53482 R2 2.83368 0.00002 0.00012 0.00008 0.00020 2.83388 R3 2.05729 0.00000 -0.00036 -0.00004 -0.00040 2.05689 R4 2.76282 0.00005 -0.00028 0.00020 -0.00006 2.76276 R5 2.05564 0.00000 -0.00011 0.00005 -0.00006 2.05558 R6 2.53466 -0.00001 0.00010 0.00009 0.00020 2.53485 R7 2.05564 0.00000 -0.00011 0.00005 -0.00006 2.05558 R8 2.83368 0.00002 0.00011 0.00008 0.00019 2.83387 R9 2.05729 0.00000 -0.00035 -0.00004 -0.00039 2.05690 R10 2.91528 0.00005 -0.00123 -0.00018 -0.00143 2.91385 R11 2.09806 -0.00001 0.00258 0.00028 0.00286 2.10092 R12 2.09944 0.00006 -0.00221 -0.00019 -0.00241 2.09703 R13 2.09805 -0.00001 0.00256 0.00028 0.00285 2.10089 R14 2.09945 0.00005 -0.00221 -0.00020 -0.00240 2.09704 A1 2.15126 0.00000 -0.00045 -0.00027 -0.00078 2.15047 A2 2.12718 0.00003 0.00009 0.00024 0.00036 2.12754 A3 2.00468 -0.00002 0.00032 0.00003 0.00037 2.00505 A4 2.11080 0.00000 -0.00007 -0.00009 -0.00019 2.11060 A5 2.13170 0.00002 -0.00039 0.00007 -0.00030 2.13140 A6 2.04068 -0.00002 0.00046 0.00001 0.00049 2.04117 A7 2.11079 0.00000 -0.00008 -0.00008 -0.00020 2.11059 A8 2.04069 -0.00003 0.00046 0.00001 0.00049 2.04118 A9 2.13170 0.00002 -0.00038 0.00007 -0.00029 2.13141 A10 2.15126 0.00000 -0.00046 -0.00027 -0.00079 2.15047 A11 2.12717 0.00003 0.00010 0.00024 0.00036 2.12754 A12 2.00468 -0.00002 0.00032 0.00003 0.00037 2.00506 A13 2.01597 0.00000 -0.00042 -0.00033 -0.00084 2.01513 A14 1.89735 0.00007 -0.00209 0.00022 -0.00185 1.89550 A15 1.88977 -0.00006 0.00126 -0.00016 0.00113 1.89091 A16 1.90315 -0.00004 -0.00060 -0.00012 -0.00070 1.90246 A17 1.90705 0.00003 0.00181 0.00044 0.00227 1.90933 A18 1.84271 0.00000 0.00008 -0.00003 0.00004 1.84275 A19 2.01597 0.00000 -0.00040 -0.00033 -0.00083 2.01514 A20 1.89738 0.00007 -0.00212 0.00020 -0.00189 1.89549 A21 1.88975 -0.00006 0.00127 -0.00014 0.00116 1.89091 A22 1.90318 -0.00004 -0.00060 -0.00014 -0.00072 1.90246 A23 1.90703 0.00003 0.00181 0.00045 0.00229 1.90932 A24 1.84271 0.00000 0.00008 -0.00003 0.00004 1.84275 D1 -0.00753 0.00001 -0.00193 0.00006 -0.00186 -0.00939 D2 3.13561 -0.00002 0.00033 -0.00022 0.00011 3.13572 D3 -3.13580 -0.00004 0.00262 0.00016 0.00278 -3.13302 D4 0.00734 -0.00006 0.00487 -0.00012 0.00475 0.01209 D5 0.11127 0.00001 0.01120 0.00706 0.01825 0.12953 D6 2.25644 0.00001 0.00845 0.00681 0.01524 2.27168 D7 -2.03297 0.00001 0.00811 0.00681 0.01492 -2.01805 D8 -3.04278 0.00005 0.00694 0.00697 0.01391 -3.02888 D9 -0.89762 0.00005 0.00419 0.00671 0.01090 -0.88672 D10 1.09615 0.00005 0.00385 0.00671 0.01058 1.10673 D11 -0.05042 -0.00002 -0.00316 -0.00396 -0.00711 -0.05752 D12 3.08979 0.00000 -0.00529 -0.00374 -0.00902 3.08077 D13 3.08971 0.00001 -0.00530 -0.00369 -0.00898 3.08073 D14 -0.05326 0.00003 -0.00743 -0.00346 -0.01089 -0.06416 D15 -0.00740 0.00001 -0.00212 -0.00006 -0.00218 -0.00958 D16 -3.13571 -0.00004 0.00232 0.00006 0.00238 -3.13333 D17 3.13564 -0.00001 0.00012 -0.00029 -0.00017 3.13548 D18 0.00734 -0.00006 0.00456 -0.00017 0.00439 0.01173 D19 0.11116 0.00001 0.01138 0.00717 0.01855 0.12971 D20 2.25628 0.00001 0.00865 0.00695 0.01559 2.27187 D21 -2.03314 0.00001 0.00832 0.00695 0.01527 -2.01787 D22 -3.04287 0.00005 0.00723 0.00706 0.01429 -3.02858 D23 -0.89775 0.00005 0.00449 0.00684 0.01133 -0.88642 D24 1.09602 0.00005 0.00416 0.00684 0.01101 1.10703 D25 -0.15449 -0.00002 -0.01506 -0.01014 -0.02519 -0.17968 D26 -2.29658 -0.00007 -0.01149 -0.01006 -0.02155 -2.31813 D27 1.98057 -0.00007 -0.01225 -0.01020 -0.02245 1.95812 D28 -2.29653 -0.00008 -0.01152 -0.01010 -0.02161 -2.31814 D29 1.84456 -0.00013 -0.00796 -0.01002 -0.01797 1.82659 D30 -0.16147 -0.00013 -0.00871 -0.01016 -0.01887 -0.18034 D31 1.98062 -0.00007 -0.01227 -0.01023 -0.02251 1.95812 D32 -0.16147 -0.00013 -0.00871 -0.01016 -0.01886 -0.18034 D33 -2.16750 -0.00013 -0.00946 -0.01030 -0.01977 -2.18727 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.027179 0.001800 NO RMS Displacement 0.009880 0.001200 NO Predicted change in Energy=-1.024442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388986 0.417431 -0.117465 2 6 0 -0.048410 0.439030 -0.076805 3 6 0 0.678480 1.698058 0.077770 4 6 0 0.026966 2.869939 0.117086 5 6 0 -1.463317 2.985681 -0.003388 6 6 0 -2.234360 1.650367 0.001192 7 1 0 -1.946290 -0.511425 -0.224134 8 1 0 0.547401 -0.467302 -0.159311 9 1 0 1.761202 1.635172 0.161365 10 1 0 0.552701 3.816998 0.224022 11 1 0 -1.837880 3.622831 0.827125 12 1 0 -2.972446 1.655686 -0.830179 13 1 0 -1.696170 3.542501 -0.934605 14 1 0 -2.834108 1.574310 0.931766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341367 0.000000 3 C 2.439782 1.461989 0.000000 4 C 2.841607 2.439793 1.341387 0.000000 5 C 2.571857 2.914237 2.500370 1.499618 0.000000 6 C 1.499623 2.500360 2.914237 2.571845 1.541944 7 H 1.088457 2.127680 3.444180 3.929859 3.537194 8 H 2.129342 1.087767 2.182241 3.388868 3.998798 9 H 3.388853 2.182241 1.087764 2.129362 3.499791 10 H 3.929863 3.444197 2.127702 1.088463 2.192517 11 H 3.371699 3.762431 3.255511 2.132758 1.111761 12 H 2.132740 3.255428 3.762370 3.371676 2.174843 13 H 3.244710 3.616969 3.172669 2.127814 1.109700 14 H 2.127824 3.172726 3.617029 3.244704 2.178429 6 7 8 9 10 6 C 0.000000 7 H 2.192510 0.000000 8 H 3.499783 2.494924 0.000000 9 H 3.998800 4.301394 2.448784 0.000000 10 H 3.537182 5.018072 4.301418 2.494947 0.000000 11 H 2.174851 4.267198 4.836508 4.165023 2.473118 12 H 1.111745 2.473188 4.164909 4.836425 4.267232 13 H 2.178425 4.123305 4.659744 4.097862 2.544638 14 H 1.109708 2.544527 4.097955 4.659839 4.123230 11 12 13 14 11 H 0.000000 12 H 2.811327 0.000000 13 H 1.769245 2.280319 0.000000 14 H 2.280320 1.769241 2.941432 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.132400 -1.420695 0.016237 2 6 0 -1.282487 -0.730420 0.025409 3 6 0 -1.282339 0.730687 -0.025378 4 6 0 -0.132085 1.420726 -0.016310 5 6 0 1.216379 0.768726 0.057140 6 6 0 1.216214 -0.768981 -0.057094 7 1 0 -0.114297 -2.508606 0.045594 8 1 0 -2.251668 -1.221943 0.073682 9 1 0 -2.251420 1.222414 -0.073519 10 1 0 -0.113747 2.508631 -0.045958 11 1 0 1.858878 1.191303 -0.745752 12 1 0 1.858532 -1.191698 0.745847 13 1 0 1.697084 1.067308 1.011711 14 1 0 1.696944 -1.067668 -1.011628 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0745058 4.9723754 2.5966092 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6555367417 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000477 0.000005 0.000056 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.316071821279E-01 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 1.0016 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 0.000173661 -0.000014169 0.000546565 2 6 -0.000136351 -0.000096424 -0.000267888 3 6 0.000002324 0.000190262 0.000258670 4 6 0.000115654 -0.000163189 -0.000537611 5 6 0.000080300 0.000468477 0.001600222 6 6 -0.000362018 -0.000306781 -0.001589271 7 1 -0.000043672 -0.000029361 -0.000257611 8 1 0.000057049 0.000015691 0.000125817 9 1 0.000014252 -0.000056853 -0.000119078 10 1 0.000002334 0.000049101 0.000248811 11 1 -0.000072943 -0.000244319 -0.000668985 12 1 0.000169470 0.000185901 0.000663393 13 1 0.000070431 0.000123106 -0.000627775 14 1 -0.000070490 -0.000121442 0.000624741 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600222 RMS 0.000447454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615193 RMS 0.000167170 Search for a local minimum. Step number 9 out of a maximum of 81 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 4 5 6 7 8 9 DE= -1.54D-05 DEPred=-1.02D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 2.4000D+00 2.4989D-01 Trust test= 1.50D+00 RLast= 8.33D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.01032 0.01609 0.01938 0.02151 Eigenvalues --- 0.02589 0.02623 0.04404 0.05863 0.06369 Eigenvalues --- 0.06668 0.10100 0.10224 0.10987 0.12775 Eigenvalues --- 0.15798 0.15998 0.16000 0.16145 0.21536 Eigenvalues --- 0.21882 0.22000 0.33522 0.33719 0.33721 Eigenvalues --- 0.33751 0.34066 0.36111 0.37230 0.37230 Eigenvalues --- 0.39046 0.40419 0.48708 0.56288 0.65888 Eigenvalues --- 0.70016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.75815409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55411 0.00000 -0.16116 -0.52380 0.13084 Iteration 1 RMS(Cart)= 0.01631188 RMS(Int)= 0.00014734 Iteration 2 RMS(Cart)= 0.00016752 RMS(Int)= 0.00006748 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53482 -0.00004 0.00011 0.00006 0.00020 2.53502 R2 2.83388 0.00008 0.00052 -0.00019 0.00029 2.83417 R3 2.05689 0.00007 -0.00049 -0.00015 -0.00065 2.05624 R4 2.76276 0.00009 -0.00030 0.00033 0.00010 2.76286 R5 2.05558 0.00001 -0.00020 0.00003 -0.00016 2.05542 R6 2.53485 -0.00006 0.00010 0.00013 0.00026 2.53512 R7 2.05558 0.00001 -0.00021 0.00005 -0.00016 2.05542 R8 2.83387 0.00008 0.00050 -0.00019 0.00028 2.83414 R9 2.05690 0.00007 -0.00049 -0.00013 -0.00062 2.05628 R10 2.91385 0.00033 -0.00162 -0.00027 -0.00196 2.91189 R11 2.10092 -0.00062 0.00347 0.00062 0.00409 2.10501 R12 2.09703 0.00057 -0.00279 -0.00049 -0.00328 2.09375 R13 2.10089 -0.00061 0.00345 0.00062 0.00407 2.10496 R14 2.09704 0.00057 -0.00278 -0.00049 -0.00328 2.09377 A1 2.15047 0.00001 -0.00062 -0.00063 -0.00141 2.14906 A2 2.12754 0.00001 0.00013 0.00056 0.00075 2.12829 A3 2.00505 -0.00002 0.00042 0.00006 0.00054 2.00559 A4 2.11060 0.00003 -0.00014 -0.00016 -0.00033 2.11027 A5 2.13140 0.00005 -0.00038 0.00009 -0.00027 2.13113 A6 2.04117 -0.00008 0.00051 0.00007 0.00060 2.04177 A7 2.11059 0.00003 -0.00015 -0.00015 -0.00034 2.11026 A8 2.04118 -0.00008 0.00052 0.00004 0.00058 2.04176 A9 2.13141 0.00005 -0.00039 0.00011 -0.00025 2.13115 A10 2.15047 0.00002 -0.00062 -0.00065 -0.00143 2.14904 A11 2.12754 0.00001 0.00011 0.00059 0.00077 2.12830 A12 2.00506 -0.00002 0.00044 0.00005 0.00055 2.00561 A13 2.01513 -0.00004 -0.00071 -0.00073 -0.00173 2.01340 A14 1.89550 0.00018 -0.00196 0.00030 -0.00157 1.89394 A15 1.89091 -0.00007 0.00118 -0.00050 0.00077 1.89168 A16 1.90246 -0.00004 -0.00083 -0.00007 -0.00082 1.90163 A17 1.90933 -0.00002 0.00223 0.00106 0.00338 1.91270 A18 1.84275 -0.00001 0.00015 -0.00001 0.00010 1.84284 A19 2.01514 -0.00004 -0.00072 -0.00071 -0.00171 2.01343 A20 1.89549 0.00018 -0.00199 0.00026 -0.00164 1.89385 A21 1.89091 -0.00007 0.00120 -0.00048 0.00081 1.89172 A22 1.90246 -0.00004 -0.00084 -0.00009 -0.00086 1.90160 A23 1.90932 -0.00002 0.00225 0.00108 0.00341 1.91273 A24 1.84275 -0.00001 0.00015 -0.00001 0.00011 1.84286 D1 -0.00939 0.00004 -0.00457 -0.00009 -0.00465 -0.01404 D2 3.13572 -0.00001 -0.00245 -0.00047 -0.00290 3.13282 D3 -3.13302 -0.00008 0.00177 0.00026 0.00203 -3.13099 D4 0.01209 -0.00013 0.00389 -0.00012 0.00378 0.01587 D5 0.12953 -0.00008 0.01645 0.01356 0.03000 0.15952 D6 2.27168 -0.00003 0.01328 0.01314 0.02639 2.29807 D7 -2.01805 0.00002 0.01305 0.01302 0.02609 -1.99196 D8 -3.02888 0.00003 0.01052 0.01324 0.02375 -3.00513 D9 -0.88672 0.00008 0.00735 0.01282 0.02014 -0.86658 D10 1.10673 0.00014 0.00712 0.01269 0.01984 1.12657 D11 -0.05752 -0.00003 -0.00198 -0.00730 -0.00926 -0.06679 D12 3.08077 0.00002 -0.00399 -0.00703 -0.01101 3.06977 D13 3.08073 0.00002 -0.00400 -0.00694 -0.01093 3.06980 D14 -0.06416 0.00006 -0.00601 -0.00667 -0.01267 -0.07683 D15 -0.00958 0.00004 -0.00485 -0.00028 -0.00511 -0.01470 D16 -3.13333 -0.00008 0.00139 0.00005 0.00143 -3.13190 D17 3.13548 0.00000 -0.00274 -0.00056 -0.00328 3.13220 D18 0.01173 -0.00012 0.00350 -0.00024 0.00326 0.01499 D19 0.12971 -0.00008 0.01672 0.01373 0.03043 0.16014 D20 2.27187 -0.00003 0.01359 0.01336 0.02691 2.29878 D21 -2.01787 0.00002 0.01336 0.01324 0.02662 -1.99125 D22 -3.02858 0.00003 0.01088 0.01344 0.02431 -3.00427 D23 -0.88642 0.00008 0.00775 0.01306 0.02079 -0.86563 D24 1.10703 0.00013 0.00752 0.01295 0.02050 1.12753 D25 -0.17968 0.00010 -0.02124 -0.01936 -0.04059 -0.22027 D26 -2.31813 -0.00008 -0.01744 -0.01913 -0.03655 -2.35468 D27 1.95812 -0.00004 -0.01839 -0.01965 -0.03806 1.92006 D28 -2.31814 -0.00008 -0.01749 -0.01919 -0.03666 -2.35480 D29 1.82659 -0.00025 -0.01370 -0.01895 -0.03261 1.79398 D30 -0.18034 -0.00021 -0.01465 -0.01948 -0.03413 -0.21447 D31 1.95812 -0.00004 -0.01843 -0.01971 -0.03816 1.91996 D32 -0.18034 -0.00021 -0.01463 -0.01948 -0.03411 -0.21445 D33 -2.18727 -0.00017 -0.01558 -0.02000 -0.03563 -2.22290 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.046528 0.001800 NO RMS Displacement 0.016325 0.001200 NO Predicted change in Energy=-1.566600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389315 0.418588 -0.125313 2 6 0 -0.048657 0.440018 -0.083704 3 6 0 0.677505 1.697782 0.084499 4 6 0 0.025770 2.869655 0.125100 5 6 0 -1.463077 2.984831 -0.014050 6 6 0 -2.233504 1.650604 0.011836 7 1 0 -1.946963 -0.508691 -0.240108 8 1 0 0.547129 -0.465177 -0.177022 9 1 0 1.759239 1.634341 0.178695 10 1 0 0.549915 3.816197 0.240714 11 1 0 -1.845091 3.639152 0.802504 12 1 0 -2.990008 1.653730 -0.805760 13 1 0 -1.685342 3.523923 -0.956157 14 1 0 -2.812820 1.574321 0.953206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341475 0.000000 3 C 2.439694 1.462044 0.000000 4 C 2.841286 2.439729 1.341527 0.000000 5 C 2.569713 2.912303 2.499660 1.499765 0.000000 6 C 1.499776 2.499641 2.912298 2.569676 1.540905 7 H 1.088115 2.127928 3.444086 3.929157 3.534111 8 H 2.129209 1.087680 2.182609 3.388835 3.996254 9 H 3.388786 2.182602 1.087679 2.129270 3.499185 10 H 3.929165 3.444143 2.127996 1.088134 2.192763 11 H 3.382396 3.774519 3.263118 2.133336 1.113926 12 H 2.133261 3.262822 3.774276 3.382291 2.174892 13 H 3.228164 3.598664 3.162405 2.127225 1.107965 14 H 2.127273 3.162661 3.598926 3.228196 2.178745 6 7 8 9 10 6 C 0.000000 7 H 2.192747 0.000000 8 H 3.499160 2.495270 0.000000 9 H 3.996262 4.301618 2.450250 0.000000 10 H 3.534063 5.016996 4.301707 2.495357 0.000000 11 H 2.174935 4.278085 4.850536 4.171283 2.466375 12 H 1.113899 2.466570 4.170901 4.850245 4.278134 13 H 2.178718 4.104040 4.637230 4.089444 2.552313 14 H 1.107973 2.551989 4.089771 4.637585 4.103857 11 12 13 14 11 H 0.000000 12 H 2.799866 0.000000 13 H 1.769656 2.285256 0.000000 14 H 2.285331 1.769651 2.952596 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.132076 -1.420453 0.020042 2 6 0 -1.282161 -0.729977 0.030209 3 6 0 -1.281686 0.730823 -0.030085 4 6 0 -0.131086 1.420547 -0.020295 5 6 0 1.215710 0.766875 0.069964 6 6 0 1.215192 -0.767675 -0.069835 7 1 0 -0.113133 -2.507858 0.054471 8 1 0 -2.250860 -1.221244 0.087898 9 1 0 -2.250081 1.222721 -0.087487 10 1 0 -0.111384 2.507930 -0.055570 11 1 0 1.873379 1.201681 -0.716957 12 1 0 1.872232 -1.202907 0.717338 13 1 0 1.678426 1.051775 1.035528 14 1 0 1.678071 -1.052936 -1.035224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0760497 4.9746791 2.5994720 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6727086683 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000775 0.000007 0.000115 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.315884013473E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0016 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 0.000338946 0.000027288 0.001039090 2 6 -0.000216894 -0.000116855 -0.000499288 3 6 -0.000035529 0.000305571 0.000483722 4 6 0.000186806 -0.000355686 -0.001018574 5 6 0.000108205 0.001122081 0.003517781 6 6 -0.000911182 -0.000661600 -0.003500202 7 1 -0.000074774 -0.000129164 -0.000381722 8 1 0.000119081 0.000015408 0.000140943 9 1 0.000041842 -0.000107706 -0.000127049 10 1 0.000072136 0.000118243 0.000359213 11 1 0.000092449 -0.000765292 -0.001430994 12 1 0.000693831 0.000303841 0.001422027 13 1 -0.000074056 0.000353950 -0.001315595 14 1 -0.000340862 -0.000110079 0.001310647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003517781 RMS 0.000970067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001530216 RMS 0.000371568 Search for a local minimum. Step number 10 out of a maximum of 81 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 4 5 6 7 8 9 10 DE= -1.88D-05 DEPred=-1.57D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 2.4000D+00 4.2453D-01 Trust test= 1.20D+00 RLast= 1.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.01010 0.01610 0.01939 0.02133 Eigenvalues --- 0.02543 0.02620 0.04412 0.05560 0.06369 Eigenvalues --- 0.06667 0.09903 0.10212 0.10984 0.12763 Eigenvalues --- 0.15739 0.15996 0.16000 0.16156 0.21470 Eigenvalues --- 0.21832 0.22000 0.33518 0.33719 0.33721 Eigenvalues --- 0.33750 0.34058 0.36085 0.37230 0.37230 Eigenvalues --- 0.39076 0.40426 0.48907 0.56281 0.66638 Eigenvalues --- 0.90784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.20097287D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83479 -3.02382 0.00000 1.50062 -0.31160 Iteration 1 RMS(Cart)= 0.03129692 RMS(Int)= 0.00050641 Iteration 2 RMS(Cart)= 0.00061559 RMS(Int)= 0.00012746 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53502 -0.00005 0.00017 0.00003 0.00027 2.53529 R2 2.83417 0.00018 0.00062 0.00011 0.00068 2.83484 R3 2.05624 0.00019 -0.00056 -0.00037 -0.00092 2.05532 R4 2.76286 0.00012 0.00012 0.00031 0.00055 2.76342 R5 2.05542 0.00004 -0.00023 -0.00011 -0.00033 2.05508 R6 2.53512 -0.00012 0.00015 0.00010 0.00032 2.53544 R7 2.05542 0.00004 -0.00024 -0.00009 -0.00033 2.05509 R8 2.83414 0.00019 0.00061 0.00011 0.00066 2.83481 R9 2.05628 0.00018 -0.00055 -0.00034 -0.00090 2.05538 R10 2.91189 0.00066 -0.00169 -0.00067 -0.00248 2.90941 R11 2.10501 -0.00153 0.00322 0.00148 0.00471 2.10972 R12 2.09375 0.00131 -0.00244 -0.00106 -0.00350 2.09025 R13 2.10496 -0.00151 0.00321 0.00148 0.00469 2.10966 R14 2.09377 0.00130 -0.00244 -0.00106 -0.00351 2.09026 A1 2.14906 0.00004 -0.00140 -0.00124 -0.00293 2.14613 A2 2.12829 -0.00003 0.00060 0.00086 0.00160 2.12989 A3 2.00559 0.00000 0.00067 0.00036 0.00116 2.00675 A4 2.11027 0.00006 -0.00034 -0.00029 -0.00073 2.10954 A5 2.13113 0.00009 -0.00007 0.00020 0.00018 2.13131 A6 2.04177 -0.00015 0.00041 0.00008 0.00055 2.04232 A7 2.11026 0.00007 -0.00034 -0.00028 -0.00073 2.10952 A8 2.04176 -0.00015 0.00042 0.00005 0.00052 2.04229 A9 2.13115 0.00009 -0.00008 0.00023 0.00021 2.13136 A10 2.14904 0.00005 -0.00140 -0.00127 -0.00297 2.14607 A11 2.12830 -0.00004 0.00059 0.00089 0.00162 2.12992 A12 2.00561 0.00000 0.00069 0.00035 0.00118 2.00679 A13 2.01340 -0.00008 -0.00205 -0.00176 -0.00434 2.00906 A14 1.89394 0.00032 -0.00030 0.00114 0.00101 1.89494 A15 1.89168 -0.00006 0.00034 -0.00089 -0.00038 1.89130 A16 1.90163 -0.00006 -0.00059 -0.00028 -0.00071 1.90092 A17 1.91270 -0.00011 0.00261 0.00172 0.00447 1.91717 A18 1.84284 -0.00001 0.00014 0.00022 0.00029 1.84314 A19 2.01343 -0.00009 -0.00205 -0.00173 -0.00431 2.00912 A20 1.89385 0.00033 -0.00036 0.00108 0.00089 1.89473 A21 1.89172 -0.00005 0.00038 -0.00086 -0.00030 1.89142 A22 1.90160 -0.00005 -0.00063 -0.00031 -0.00077 1.90083 A23 1.91273 -0.00011 0.00265 0.00175 0.00453 1.91726 A24 1.84286 -0.00001 0.00015 0.00023 0.00031 1.84317 D1 -0.01404 0.00010 -0.00598 -0.00185 -0.00782 -0.02186 D2 3.13282 0.00002 -0.00499 -0.00253 -0.00751 3.12531 D3 -3.13099 -0.00011 0.00045 -0.00044 -0.00001 -3.13099 D4 0.01587 -0.00019 0.00143 -0.00112 0.00031 0.01618 D5 0.15952 -0.00020 0.02875 0.02472 0.05344 0.21296 D6 2.29807 -0.00008 0.02623 0.02395 0.05011 2.34818 D7 -1.99196 0.00005 0.02642 0.02433 0.05078 -1.94119 D8 -3.00513 0.00000 0.02274 0.02341 0.04614 -2.95899 D9 -0.86658 0.00012 0.02022 0.02264 0.04281 -0.82377 D10 1.12657 0.00025 0.02041 0.02302 0.04348 1.17005 D11 -0.06679 -0.00007 -0.00656 -0.01076 -0.01729 -0.08408 D12 3.06977 0.00000 -0.00757 -0.01021 -0.01776 3.05201 D13 3.06980 0.00000 -0.00750 -0.01010 -0.01759 3.05221 D14 -0.07683 0.00008 -0.00851 -0.00956 -0.01806 -0.09489 D15 -0.01470 0.00011 -0.00637 -0.00213 -0.00850 -0.02320 D16 -3.13190 -0.00010 -0.00002 -0.00078 -0.00082 -3.13271 D17 3.13220 0.00003 -0.00532 -0.00271 -0.00801 3.12419 D18 0.01499 -0.00017 0.00103 -0.00135 -0.00033 0.01467 D19 0.16014 -0.00020 0.02912 0.02499 0.05408 0.21422 D20 2.29878 -0.00008 0.02669 0.02428 0.05091 2.34968 D21 -1.99125 0.00005 0.02687 0.02467 0.05157 -1.93967 D22 -3.00427 -0.00001 0.02319 0.02373 0.04690 -2.95737 D23 -0.86563 0.00011 0.02076 0.02302 0.04373 -0.82190 D24 1.12753 0.00024 0.02094 0.02341 0.04440 1.17192 D25 -0.22027 0.00023 -0.03812 -0.03443 -0.07252 -0.29280 D26 -2.35468 -0.00009 -0.03572 -0.03439 -0.07006 -2.42474 D27 1.92006 0.00001 -0.03700 -0.03545 -0.07248 1.84758 D28 -2.35480 -0.00009 -0.03582 -0.03447 -0.07025 -2.42505 D29 1.79398 -0.00041 -0.03343 -0.03443 -0.06779 1.72619 D30 -0.21447 -0.00031 -0.03470 -0.03549 -0.07021 -0.28467 D31 1.91996 0.00001 -0.03708 -0.03553 -0.07265 1.84731 D32 -0.21445 -0.00031 -0.03469 -0.03549 -0.07019 -0.28464 D33 -2.22290 -0.00021 -0.03596 -0.03654 -0.07261 -2.29550 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.093177 0.001800 NO RMS Displacement 0.031351 0.001200 NO Predicted change in Energy=-2.170579D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390121 0.420983 -0.139751 2 6 0 -0.049371 0.442089 -0.096437 3 6 0 0.675366 1.697389 0.096970 4 6 0 0.023250 2.869165 0.139783 5 6 0 -1.462520 2.983130 -0.032971 6 6 0 -2.231766 1.651011 0.030753 7 1 0 -1.948544 -0.502786 -0.272968 8 1 0 0.546928 -0.460609 -0.207011 9 1 0 1.755211 1.632248 0.208152 10 1 0 0.543861 3.814574 0.274566 11 1 0 -1.860353 3.668735 0.753197 12 1 0 -3.023037 1.652128 -0.756775 13 1 0 -1.663634 3.487161 -0.996815 14 1 0 -2.770486 1.574057 0.993746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341616 0.000000 3 C 2.439567 1.462336 0.000000 4 C 2.840660 2.439624 1.341695 0.000000 5 C 2.565392 2.908248 2.498113 1.500115 0.000000 6 C 1.500135 2.498102 2.908256 2.565323 1.539591 7 H 1.087627 2.128570 3.444202 3.927898 3.527807 8 H 2.129293 1.087504 2.183085 3.388495 3.990929 9 H 3.388409 2.183064 1.087507 2.129396 3.498116 10 H 3.927901 3.444302 2.128686 1.087659 2.193501 11 H 3.400936 3.796416 3.278217 2.136246 1.116416 12 H 2.136082 3.277640 3.795933 3.400714 2.175010 13 H 3.195436 3.562160 3.141746 2.125877 1.106115 14 H 2.125983 3.142342 3.562767 3.195546 2.179542 6 7 8 9 10 6 C 0.000000 7 H 2.193467 0.000000 8 H 3.498087 2.496700 0.000000 9 H 3.990966 4.302052 2.452012 0.000000 10 H 3.527685 5.015124 4.302222 2.496863 0.000000 11 H 2.175106 4.296787 4.875294 4.185290 2.455729 12 H 1.116383 2.456065 4.184560 4.874744 4.296813 13 H 2.179476 4.065071 4.592958 4.071995 2.568393 14 H 1.106118 2.567767 4.072704 4.593743 4.064730 11 12 13 14 11 H 0.000000 12 H 2.774627 0.000000 13 H 1.770370 2.296289 0.000000 14 H 2.296493 1.770368 2.974461 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.130970 -1.420000 0.026830 2 6 0 -1.281160 -0.729457 0.038980 3 6 0 -1.280402 0.730813 -0.038716 4 6 0 -0.129384 1.420143 -0.027347 5 6 0 1.214024 0.763542 0.092957 6 6 0 1.213218 -0.764812 -0.092715 7 1 0 -0.109809 -2.506401 0.073917 8 1 0 -2.249145 -1.219796 0.111345 9 1 0 -2.247919 1.222149 -0.110612 10 1 0 -0.106981 2.506481 -0.076032 11 1 0 1.901187 1.219186 -0.659760 12 1 0 1.899211 -1.221141 0.660602 13 1 0 1.640901 1.021661 1.080196 14 1 0 1.640594 -1.023517 -1.079588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0786612 4.9790463 2.6055882 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7058061870 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001461 0.000012 0.000100 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.315336099125E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0016 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 0.000438424 0.000086319 0.001392149 2 6 -0.000260538 -0.000081858 -0.000651297 3 6 -0.000099489 0.000356228 0.000630998 4 6 0.000207955 -0.000493630 -0.001358788 5 6 0.000026671 0.002040842 0.005625542 6 6 -0.001743184 -0.001055981 -0.005605770 7 1 -0.000088602 -0.000259588 -0.000439960 8 1 0.000183440 -0.000000920 0.000058855 9 1 0.000083627 -0.000152283 -0.000037064 10 1 0.000177718 0.000187233 0.000400389 11 1 0.000422528 -0.001511790 -0.002308282 12 1 0.001492594 0.000392239 0.002299259 13 1 -0.000252958 0.000538526 -0.002113717 14 1 -0.000588186 -0.000045338 0.002107687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005625542 RMS 0.001560927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002704442 RMS 0.000618183 Search for a local minimum. Step number 11 out of a maximum of 81 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 5 6 7 8 9 10 11 DE= -5.48D-05 DEPred=-2.17D-05 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.4000D+00 8.2215D-01 Trust test= 2.52D+00 RLast= 2.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01009 0.01612 0.01941 0.02122 Eigenvalues --- 0.02521 0.02620 0.04431 0.05370 0.06371 Eigenvalues --- 0.06668 0.09792 0.10178 0.11045 0.12732 Eigenvalues --- 0.15708 0.15993 0.16000 0.16177 0.21322 Eigenvalues --- 0.21720 0.22000 0.33518 0.33719 0.33721 Eigenvalues --- 0.33750 0.34040 0.36062 0.37230 0.37230 Eigenvalues --- 0.39077 0.40400 0.48954 0.56255 0.66700 Eigenvalues --- 1.70036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.54916404D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.36975 -2.92317 0.00000 -0.44659 0.00000 Iteration 1 RMS(Cart)= 0.11155651 RMS(Int)= 0.08083633 Iteration 2 RMS(Cart)= 0.07688325 RMS(Int)= 0.00683489 Iteration 3 RMS(Cart)= 0.00371868 RMS(Int)= 0.00609161 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00609161 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00609161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53529 -0.00004 0.00106 0.00049 0.00469 2.53997 R2 2.83484 0.00026 0.00250 0.00138 0.00136 2.83621 R3 2.05532 0.00032 -0.00358 -0.00145 -0.00503 2.05029 R4 2.76342 0.00012 0.00188 0.00124 0.00897 2.77239 R5 2.05508 0.00010 -0.00122 -0.00052 -0.00174 2.05334 R6 2.53544 -0.00015 0.00128 0.00055 0.00486 2.54030 R7 2.05509 0.00009 -0.00120 -0.00051 -0.00171 2.05338 R8 2.83481 0.00027 0.00244 0.00136 0.00119 2.83600 R9 2.05538 0.00030 -0.00348 -0.00142 -0.00490 2.05048 R10 2.90941 0.00099 -0.00988 -0.00367 -0.01958 2.88983 R11 2.10972 -0.00270 0.01896 0.00500 0.02397 2.13369 R12 2.09025 0.00213 -0.01432 -0.00391 -0.01823 2.07202 R13 2.10966 -0.00268 0.01891 0.00501 0.02391 2.13357 R14 2.09026 0.00212 -0.01435 -0.00394 -0.01829 2.07197 A1 2.14613 0.00004 -0.01087 -0.00644 -0.03101 2.11512 A2 2.12989 -0.00010 0.00588 0.00300 0.01541 2.14530 A3 2.00675 0.00007 0.00432 0.00314 0.01383 2.02058 A4 2.10954 0.00011 -0.00270 -0.00157 -0.00977 2.09977 A5 2.13131 0.00011 0.00036 0.00078 0.00387 2.13518 A6 2.04232 -0.00022 0.00233 0.00079 0.00587 2.04819 A7 2.10952 0.00011 -0.00271 -0.00157 -0.00989 2.09964 A8 2.04229 -0.00021 0.00224 0.00076 0.00580 2.04809 A9 2.13136 0.00010 0.00046 0.00081 0.00405 2.13541 A10 2.14607 0.00005 -0.01100 -0.00651 -0.03137 2.11470 A11 2.12992 -0.00011 0.00595 0.00304 0.01561 2.14553 A12 2.00679 0.00007 0.00440 0.00318 0.01404 2.02083 A13 2.00906 -0.00011 -0.01577 -0.00991 -0.05058 1.95848 A14 1.89494 0.00042 0.00187 0.00474 0.01442 1.90937 A15 1.89130 0.00000 -0.00042 -0.00101 0.00664 1.89795 A16 1.90092 -0.00004 -0.00306 -0.00023 0.00506 1.90598 A17 1.91717 -0.00026 0.01759 0.00624 0.02913 1.94631 A18 1.84314 0.00000 0.00104 0.00105 -0.00120 1.84193 A19 2.00912 -0.00013 -0.01565 -0.00988 -0.05034 1.95878 A20 1.89473 0.00043 0.00141 0.00456 0.01373 1.90846 A21 1.89142 0.00001 -0.00014 -0.00089 0.00703 1.89845 A22 1.90083 -0.00004 -0.00330 -0.00033 0.00466 1.90548 A23 1.91726 -0.00025 0.01781 0.00634 0.02946 1.94672 A24 1.84317 0.00000 0.00112 0.00107 -0.00110 1.84207 D1 -0.02186 0.00018 -0.02928 -0.01113 -0.04021 -0.06208 D2 3.12531 0.00008 -0.02655 -0.01067 -0.03568 3.08963 D3 -3.13099 -0.00009 0.00213 0.00069 0.00129 -3.12971 D4 0.01618 -0.00019 0.00486 0.00116 0.00582 0.02200 D5 0.21296 -0.00030 0.20162 0.10282 0.30044 0.51341 D6 2.34818 -0.00011 0.18746 0.09904 0.28239 2.63057 D7 -1.94119 0.00012 0.18942 0.10219 0.29204 -1.64914 D8 -2.95899 -0.00005 0.17229 0.09177 0.26186 -2.69713 D9 -0.82377 0.00014 0.15812 0.08799 0.24381 -0.57996 D10 1.17005 0.00037 0.16009 0.09114 0.25347 1.42351 D11 -0.08408 -0.00015 -0.06558 -0.03947 -0.10246 -0.18654 D12 3.05201 -0.00006 -0.06879 -0.04019 -0.10763 2.94437 D13 3.05221 -0.00006 -0.06818 -0.03992 -0.10677 2.94543 D14 -0.09489 0.00004 -0.07138 -0.04063 -0.11195 -0.20684 D15 -0.02320 0.00019 -0.03190 -0.01211 -0.04378 -0.06697 D16 -3.13271 -0.00007 -0.00105 -0.00045 -0.00303 -3.13574 D17 3.12419 0.00009 -0.02853 -0.01136 -0.03833 3.08585 D18 0.01467 -0.00017 0.00232 0.00030 0.00241 0.01708 D19 0.21422 -0.00030 0.20410 0.10374 0.30383 0.51805 D20 2.34968 -0.00011 0.19052 0.10020 0.28658 2.63627 D21 -1.93967 0.00011 0.19250 0.10335 0.29627 -1.64340 D22 -2.95737 -0.00006 0.17529 0.09286 0.26595 -2.69142 D23 -0.82190 0.00013 0.16170 0.08931 0.24870 -0.57320 D24 1.17192 0.00035 0.16368 0.09247 0.25839 1.43032 D25 -0.29280 0.00035 -0.27377 -0.14146 -0.41228 -0.70508 D26 -2.42474 -0.00010 -0.26204 -0.14026 -0.39921 -2.82395 D27 1.84758 0.00006 -0.27127 -0.14484 -0.41726 1.43031 D28 -2.42505 -0.00010 -0.26274 -0.14055 -0.40019 -2.82524 D29 1.72619 -0.00054 -0.25101 -0.13935 -0.38712 1.33907 D30 -0.28467 -0.00038 -0.26025 -0.14393 -0.40517 -0.68985 D31 1.84731 0.00006 -0.27191 -0.14510 -0.41817 1.42914 D32 -0.28464 -0.00038 -0.26017 -0.14391 -0.40510 -0.68974 D33 -2.29550 -0.00022 -0.26941 -0.14849 -0.42315 -2.71866 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.597220 0.001800 NO RMS Displacement 0.184013 0.001200 NO Predicted change in Energy=-1.305815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401924 0.445510 -0.223992 2 6 0 -0.058934 0.461106 -0.171786 3 6 0 0.654372 1.696466 0.170879 4 6 0 -0.004222 2.867085 0.225327 5 6 0 -1.456224 2.959114 -0.142719 6 6 0 -2.208013 1.657909 0.140529 7 1 0 -1.972391 -0.446123 -0.462128 8 1 0 0.541289 -0.419019 -0.385725 9 1 0 1.716894 1.616657 0.383896 10 1 0 0.481423 3.806340 0.468874 11 1 0 -1.937525 3.799919 0.437162 12 1 0 -3.174688 1.653594 -0.442774 13 1 0 -1.534716 3.247414 -1.197688 14 1 0 -2.500557 1.583302 1.194585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344095 0.000000 3 C 2.439091 1.467085 0.000000 4 C 2.831869 2.439145 1.344269 0.000000 5 C 2.515503 2.862396 2.479362 1.500745 0.000000 6 C 1.500855 2.479601 2.862806 2.515152 1.529232 7 H 1.084966 2.137447 3.448372 3.914541 3.458915 8 H 2.132990 1.086581 2.190405 3.386658 3.932034 9 H 3.386464 2.190353 1.086600 2.133297 3.485425 10 H 3.914363 3.448626 2.137821 1.085065 2.201435 11 H 3.460643 3.879123 3.348634 2.157015 1.129100 12 H 2.156392 3.347147 3.878158 3.459880 2.178884 13 H 2.969240 3.315709 3.011731 2.124155 1.096466 14 H 2.124600 3.014601 3.318789 2.969722 2.184462 6 7 8 9 10 6 C 0.000000 7 H 2.201287 0.000000 8 H 3.485576 2.514987 0.000000 9 H 3.932661 4.310643 2.473528 0.000000 10 H 3.457837 4.997140 4.311332 2.515615 0.000000 11 H 2.179302 4.340370 4.961965 4.257258 2.419165 12 H 1.129036 2.419650 4.255287 4.961081 4.339650 13 H 2.184189 3.791415 4.290899 3.966579 2.674817 14 H 1.096440 2.672494 3.969824 4.294790 3.789560 11 12 13 14 11 H 0.000000 12 H 2.628986 0.000000 13 H 1.772075 2.408249 0.000000 14 H 2.409167 1.772100 3.070031 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.113792 -1.414505 0.062337 2 6 0 -1.268646 -0.727347 0.089123 3 6 0 -1.267897 0.728987 -0.088161 4 6 0 -0.111818 1.414531 -0.064289 5 6 0 1.191343 0.729612 0.227078 6 6 0 1.190826 -0.730908 -0.226167 7 1 0 -0.066173 -2.492240 0.177975 8 1 0 -2.228758 -1.210315 0.249075 9 1 0 -2.227731 1.213025 -0.246669 10 1 0 -0.062170 2.491665 -0.185463 11 1 0 2.028747 1.279742 -0.293476 12 1 0 2.025651 -1.281984 0.297382 13 1 0 1.403813 0.817892 1.299132 14 1 0 1.406529 -0.819996 -1.297482 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1068470 5.0309098 2.6760362 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.0860990095 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009761 0.000078 0.000033 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.321348807384E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0016 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 0.002941633 -0.002155576 0.004320041 2 6 -0.000877816 0.000827166 -0.001388858 3 6 -0.001248213 0.000540433 0.001356975 4 6 0.003520103 -0.001571801 -0.004221921 5 6 -0.002846835 0.011606017 0.016249621 6 6 -0.011425539 -0.003413106 -0.016258183 7 1 0.000332211 -0.000611586 -0.000945724 8 1 0.000399833 0.000347308 -0.000219942 9 1 -0.000139229 -0.000508302 0.000282128 10 1 0.000703343 -0.000038451 0.000816768 11 1 0.003053968 -0.006572820 -0.005028058 12 1 0.007117599 0.000650742 0.005054007 13 1 -0.000882728 0.000249814 -0.006442281 14 1 -0.000648331 0.000650162 0.006425429 ------------------------------------------------------------------- Cartesian Forces: Max 0.016258183 RMS 0.005180636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008778688 RMS 0.002066104 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 11 DE= 6.01D-04 DEPred=-1.31D-04 R=-4.60D+00 Trust test=-4.60D+00 RLast= 1.57D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68470. Iteration 1 RMS(Cart)= 0.10879539 RMS(Int)= 0.02617473 Iteration 2 RMS(Cart)= 0.02378169 RMS(Int)= 0.00124168 Iteration 3 RMS(Cart)= 0.00041964 RMS(Int)= 0.00117494 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00117494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53997 -0.00089 -0.00321 0.00000 -0.00380 2.53617 R2 2.83621 0.00263 -0.00093 0.00000 -0.00047 2.83574 R3 2.05029 0.00054 0.00344 0.00000 0.00344 2.05373 R4 2.77239 -0.00066 -0.00614 0.00000 -0.00725 2.76514 R5 2.05334 -0.00002 0.00119 0.00000 0.00119 2.05453 R6 2.54030 -0.00113 -0.00333 0.00000 -0.00390 2.53640 R7 2.05338 -0.00004 0.00117 0.00000 0.00117 2.05455 R8 2.83600 0.00268 -0.00081 0.00000 -0.00033 2.83566 R9 2.05048 0.00046 0.00336 0.00000 0.00336 2.05383 R10 2.88983 0.00439 0.01340 0.00000 0.01455 2.90438 R11 2.13369 -0.00878 -0.01641 0.00000 -0.01641 2.11728 R12 2.07202 0.00633 0.01248 0.00000 0.01248 2.08450 R13 2.13357 -0.00871 -0.01637 0.00000 -0.01637 2.11720 R14 2.07197 0.00631 0.01252 0.00000 0.01252 2.08449 A1 2.11512 -0.00004 0.02123 0.00000 0.02389 2.13901 A2 2.14530 -0.00069 -0.01055 0.00000 -0.01182 2.13348 A3 2.02058 0.00078 -0.00947 0.00000 -0.01072 2.00986 A4 2.09977 0.00100 0.00669 0.00000 0.00776 2.10753 A5 2.13518 0.00000 -0.00265 0.00000 -0.00318 2.13200 A6 2.04819 -0.00099 -0.00402 0.00000 -0.00455 2.04364 A7 2.09964 0.00101 0.00677 0.00000 0.00786 2.10749 A8 2.04809 -0.00098 -0.00397 0.00000 -0.00451 2.04357 A9 2.13541 -0.00003 -0.00277 0.00000 -0.00331 2.13210 A10 2.11470 -0.00002 0.02148 0.00000 0.02417 2.13887 A11 2.14553 -0.00072 -0.01069 0.00000 -0.01197 2.13356 A12 2.02083 0.00079 -0.00962 0.00000 -0.01088 2.00995 A13 1.95848 -0.00041 0.03463 0.00000 0.03948 1.99796 A14 1.90937 0.00121 -0.00988 0.00000 -0.01127 1.89809 A15 1.89795 0.00013 -0.00455 0.00000 -0.00625 1.89169 A16 1.90598 0.00037 -0.00346 0.00000 -0.00502 1.90096 A17 1.94631 -0.00140 -0.01995 0.00000 -0.02106 1.92525 A18 1.84193 0.00019 0.00082 0.00000 0.00150 1.84344 A19 1.95878 -0.00048 0.03447 0.00000 0.03930 1.99808 A20 1.90846 0.00125 -0.00940 0.00000 -0.01079 1.89768 A21 1.89845 0.00014 -0.00481 0.00000 -0.00652 1.89193 A22 1.90548 0.00038 -0.00319 0.00000 -0.00474 1.90075 A23 1.94672 -0.00138 -0.02017 0.00000 -0.02128 1.92544 A24 1.84207 0.00018 0.00075 0.00000 0.00143 1.84350 D1 -0.06208 0.00058 0.02754 0.00000 0.02751 -0.03457 D2 3.08963 0.00044 0.02443 0.00000 0.02420 3.11383 D3 -3.12971 -0.00026 -0.00088 0.00000 -0.00063 -3.13034 D4 0.02200 -0.00040 -0.00399 0.00000 -0.00395 0.01805 D5 0.51341 -0.00150 -0.20571 0.00000 -0.20516 0.30825 D6 2.63057 -0.00047 -0.19335 0.00000 -0.19259 2.43799 D7 -1.64914 0.00049 -0.19996 0.00000 -0.20007 -1.84921 D8 -2.69713 -0.00077 -0.17930 0.00000 -0.17903 -2.87616 D9 -0.57996 0.00026 -0.16694 0.00000 -0.16646 -0.74642 D10 1.42351 0.00122 -0.17355 0.00000 -0.17394 1.24957 D11 -0.18654 -0.00048 0.07015 0.00000 0.06975 -0.11679 D12 2.94437 -0.00034 0.07370 0.00000 0.07349 3.01787 D13 2.94543 -0.00034 0.07311 0.00000 0.07291 3.01834 D14 -0.20684 -0.00020 0.07665 0.00000 0.07665 -0.13019 D15 -0.06697 0.00063 0.02997 0.00000 0.02995 -0.03703 D16 -3.13574 -0.00020 0.00207 0.00000 0.00232 -3.13342 D17 3.08585 0.00049 0.02625 0.00000 0.02601 3.11186 D18 0.01708 -0.00034 -0.00165 0.00000 -0.00162 0.01546 D19 0.51805 -0.00152 -0.20803 0.00000 -0.20747 0.31058 D20 2.63627 -0.00048 -0.19622 0.00000 -0.19545 2.44081 D21 -1.64340 0.00047 -0.20286 0.00000 -0.20296 -1.84636 D22 -2.69142 -0.00080 -0.18210 0.00000 -0.18183 -2.87325 D23 -0.57320 0.00023 -0.17029 0.00000 -0.16981 -0.74301 D24 1.43032 0.00118 -0.17692 0.00000 -0.17732 1.25300 D25 -0.70508 0.00209 0.28229 0.00000 0.28210 -0.42298 D26 -2.82395 0.00056 0.27334 0.00000 0.27292 -2.55104 D27 1.43031 0.00091 0.28570 0.00000 0.28610 1.71642 D28 -2.82524 0.00058 0.27401 0.00000 0.27359 -2.55165 D29 1.33907 -0.00095 0.26506 0.00000 0.26440 1.60347 D30 -0.68985 -0.00060 0.27742 0.00000 0.27759 -0.41226 D31 1.42914 0.00093 0.28632 0.00000 0.28672 1.71586 D32 -0.68974 -0.00060 0.27737 0.00000 0.27754 -0.41220 D33 -2.71866 -0.00025 0.28973 0.00000 0.29073 -2.42793 Item Value Threshold Converged? Maximum Force 0.008779 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.421457 0.001800 NO RMS Displacement 0.126966 0.001200 NO Predicted change in Energy=-4.171922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392480 0.426727 -0.166758 2 6 0 -0.051347 0.446860 -0.120389 3 6 0 0.670294 1.696790 0.120451 4 6 0 0.017006 2.868344 0.167195 5 6 0 -1.461136 2.978343 -0.066691 6 6 0 -2.226968 1.652278 0.064495 7 1 0 -1.953127 -0.489185 -0.333754 8 1 0 0.546113 -0.450063 -0.263924 9 1 0 1.745769 1.627758 0.264109 10 1 0 0.529443 3.811636 0.336996 11 1 0 -1.886835 3.717098 0.660187 12 1 0 -3.077886 1.650880 -0.664320 13 1 0 -1.623632 3.417094 -1.065621 14 1 0 -2.690431 1.574714 1.062464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342086 0.000000 3 C 2.439382 1.463248 0.000000 4 C 2.838955 2.439459 1.342203 0.000000 5 C 2.554500 2.898068 2.494072 1.500568 0.000000 6 C 1.500608 2.494102 2.898145 2.554366 1.536932 7 H 1.086788 2.130369 3.444869 3.924968 3.512425 8 H 2.129870 1.087213 2.184523 3.387867 3.977677 9 H 3.387731 2.184486 1.087221 2.130040 3.495389 10 H 3.924941 3.445030 2.130564 1.086841 2.195391 11 H 3.428523 3.830506 3.303312 2.141970 1.120415 12 H 2.141661 3.302342 3.829729 3.428117 2.175592 13 H 3.131083 3.491108 3.102952 2.124301 1.103072 14 H 2.124509 3.104185 3.492387 3.131326 2.180902 6 7 8 9 10 6 C 0.000000 7 H 2.195325 0.000000 8 H 3.495379 2.500522 0.000000 9 H 3.977825 4.303570 2.456691 0.000000 10 H 3.512106 5.010999 4.303888 2.500817 0.000000 11 H 2.175781 4.322630 4.913090 4.209279 2.439629 12 H 1.120372 2.440130 4.208045 4.912246 4.322536 13 H 2.180769 3.987883 4.506153 4.040145 2.599756 14 H 1.103067 2.598600 4.041565 4.507777 3.987194 11 12 13 14 11 H 0.000000 12 H 2.728036 0.000000 13 H 1.771353 2.322802 0.000000 14 H 2.323232 1.771357 3.010178 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.127541 -1.418855 0.038590 2 6 0 -1.278431 -0.728656 0.055045 3 6 0 -1.277438 0.730481 -0.054550 4 6 0 -0.125399 1.419024 -0.039552 5 6 0 1.209319 0.755783 0.134647 6 6 0 1.208313 -0.757450 -0.134212 7 1 0 -0.100703 -2.503092 0.108001 8 1 0 -2.244610 -1.217000 0.155303 9 1 0 -2.243041 1.220138 -0.154031 10 1 0 -0.096798 2.503082 -0.111819 11 1 0 1.947391 1.246049 -0.551078 12 1 0 1.944502 -1.248681 0.552775 13 1 0 1.570047 0.962870 1.156292 14 1 0 1.570275 -0.965322 -1.155255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0848914 4.9903050 2.6210216 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7891337825 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002797 0.000022 0.000089 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007055 -0.000059 0.000056 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.314743755301E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 1.0016 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 0.000857379 -0.000123549 0.002085554 2 6 -0.000394664 0.000072940 -0.000917763 3 6 -0.000319343 0.000438060 0.000890597 4 6 0.000635880 -0.000777401 -0.002030736 5 6 -0.000438993 0.004128858 0.009020129 6 6 -0.003774580 -0.001710119 -0.009001354 7 1 -0.000046543 -0.000429589 -0.000571472 8 1 0.000274561 0.000028534 -0.000038059 9 1 0.000095471 -0.000242463 0.000072876 10 1 0.000347156 0.000223391 0.000503358 11 1 0.001073421 -0.002923461 -0.003520923 12 1 0.003018265 0.000536069 0.003516295 13 1 -0.000497218 0.000680444 -0.003477647 14 1 -0.000830791 0.000098286 0.003469145 ------------------------------------------------------------------- Cartesian Forces: Max 0.009020129 RMS 0.002580174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004619677 RMS 0.001038580 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.01229 0.01617 0.01947 0.02135 Eigenvalues --- 0.02505 0.02619 0.04480 0.04940 0.06379 Eigenvalues --- 0.06539 0.09839 0.10090 0.10961 0.12653 Eigenvalues --- 0.15735 0.15985 0.16000 0.16185 0.21004 Eigenvalues --- 0.21445 0.22000 0.33534 0.33719 0.33721 Eigenvalues --- 0.33753 0.33998 0.36077 0.37230 0.37230 Eigenvalues --- 0.39056 0.40211 0.49074 0.56181 0.66390 Eigenvalues --- 1.06401 RFO step: Lambda=-1.34045970D-04 EMin= 3.41029613D-04 Quartic linear search produced a step of 0.00793. Iteration 1 RMS(Cart)= 0.01895194 RMS(Int)= 0.00021081 Iteration 2 RMS(Cart)= 0.00023400 RMS(Int)= 0.00003670 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53617 -0.00016 0.00001 -0.00046 -0.00043 2.53574 R2 2.83574 0.00064 0.00001 0.00107 0.00106 2.83680 R3 2.05373 0.00047 -0.00001 -0.00034 -0.00035 2.05338 R4 2.76514 0.00001 0.00001 0.00060 0.00065 2.76579 R5 2.05453 0.00013 0.00000 -0.00041 -0.00041 2.05412 R6 2.53640 -0.00032 0.00001 -0.00045 -0.00043 2.53597 R7 2.05455 0.00012 0.00000 -0.00039 -0.00039 2.05416 R8 2.83566 0.00066 0.00001 0.00109 0.00108 2.83674 R9 2.05383 0.00044 -0.00001 -0.00034 -0.00035 2.05348 R10 2.90438 0.00170 -0.00004 0.00113 0.00105 2.90543 R11 2.11728 -0.00462 0.00006 -0.00188 -0.00182 2.11546 R12 2.08450 0.00349 -0.00005 0.00211 0.00207 2.08657 R13 2.11720 -0.00458 0.00006 -0.00184 -0.00178 2.11541 R14 2.08449 0.00348 -0.00005 0.00209 0.00204 2.08654 A1 2.13901 0.00003 -0.00006 -0.00201 -0.00215 2.13687 A2 2.13348 -0.00024 0.00003 0.00130 0.00137 2.13485 A3 2.00986 0.00022 0.00002 0.00088 0.00094 2.01080 A4 2.10753 0.00025 -0.00002 -0.00018 -0.00023 2.10729 A5 2.13200 0.00012 0.00001 0.00122 0.00123 2.13323 A6 2.04364 -0.00037 0.00001 -0.00100 -0.00098 2.04266 A7 2.10749 0.00026 -0.00002 -0.00016 -0.00021 2.10728 A8 2.04357 -0.00036 0.00001 -0.00104 -0.00102 2.04255 A9 2.13210 0.00010 0.00001 0.00123 0.00125 2.13335 A10 2.13887 0.00005 -0.00006 -0.00204 -0.00218 2.13669 A11 2.13356 -0.00026 0.00003 0.00133 0.00140 2.13496 A12 2.00995 0.00022 0.00003 0.00088 0.00094 2.01089 A13 1.99796 -0.00019 -0.00009 -0.00369 -0.00394 1.99402 A14 1.89809 0.00063 0.00002 0.00795 0.00803 1.90612 A15 1.89169 0.00009 0.00000 -0.00497 -0.00493 1.88676 A16 1.90096 0.00000 0.00000 0.00112 0.00117 1.90213 A17 1.92525 -0.00053 0.00006 -0.00105 -0.00098 1.92427 A18 1.84344 0.00004 0.00000 0.00117 0.00116 1.84460 A19 1.99808 -0.00022 -0.00009 -0.00368 -0.00393 1.99415 A20 1.89768 0.00064 0.00002 0.00791 0.00798 1.90566 A21 1.89193 0.00010 0.00000 -0.00494 -0.00490 1.88703 A22 1.90075 0.00000 0.00000 0.00108 0.00113 1.90188 A23 1.92544 -0.00052 0.00006 -0.00101 -0.00094 1.92450 A24 1.84350 0.00003 0.00000 0.00117 0.00117 1.84467 D1 -0.03457 0.00030 -0.00010 -0.00487 -0.00498 -0.03954 D2 3.11383 0.00016 -0.00009 -0.01087 -0.01096 3.10286 D3 -3.13034 -0.00009 0.00001 -0.00967 -0.00967 -3.14002 D4 0.01805 -0.00022 0.00001 -0.01567 -0.01566 0.00239 D5 0.30825 -0.00052 0.00076 0.02400 0.02475 0.33300 D6 2.43799 -0.00019 0.00071 0.02880 0.02949 2.46748 D7 -1.84921 0.00024 0.00073 0.03169 0.03242 -1.81679 D8 -2.87616 -0.00017 0.00066 0.02850 0.02915 -2.84701 D9 -0.74642 0.00016 0.00061 0.03329 0.03389 -0.71252 D10 1.24957 0.00059 0.00063 0.03619 0.03682 1.28640 D11 -0.11679 -0.00027 -0.00026 -0.00594 -0.00620 -0.12299 D12 3.01787 -0.00015 -0.00027 -0.00038 -0.00065 3.01722 D13 3.01834 -0.00014 -0.00027 -0.00023 -0.00050 3.01783 D14 -0.13019 -0.00002 -0.00028 0.00533 0.00504 -0.12515 D15 -0.03703 0.00031 -0.00011 -0.00489 -0.00501 -0.04203 D16 -3.13342 -0.00006 -0.00001 -0.00966 -0.00967 3.14009 D17 3.11186 0.00018 -0.00010 -0.01074 -0.01084 3.10103 D18 0.01546 -0.00019 0.00001 -0.01550 -0.01550 -0.00004 D19 0.31058 -0.00053 0.00076 0.02402 0.02477 0.33535 D20 2.44081 -0.00019 0.00072 0.02889 0.02959 2.47041 D21 -1.84636 0.00023 0.00074 0.03178 0.03252 -1.81384 D22 -2.87325 -0.00019 0.00067 0.02849 0.02915 -2.84410 D23 -0.74301 0.00015 0.00063 0.03336 0.03397 -0.70904 D24 1.25300 0.00056 0.00064 0.03626 0.03690 1.28990 D25 -0.42298 0.00063 -0.00103 -0.03182 -0.03284 -0.45582 D26 -2.55104 -0.00006 -0.00100 -0.04034 -0.04133 -2.59236 D27 1.71642 0.00020 -0.00104 -0.04181 -0.04286 1.67356 D28 -2.55165 -0.00005 -0.00100 -0.04042 -0.04141 -2.59306 D29 1.60347 -0.00073 -0.00097 -0.04894 -0.04989 1.55358 D30 -0.41226 -0.00048 -0.00101 -0.05041 -0.05142 -0.46368 D31 1.71586 0.00020 -0.00104 -0.04188 -0.04293 1.67293 D32 -0.41220 -0.00048 -0.00101 -0.05040 -0.05141 -0.46361 D33 -2.42793 -0.00023 -0.00105 -0.05187 -0.05294 -2.48087 Item Value Threshold Converged? Maximum Force 0.004620 0.000450 NO RMS Force 0.001039 0.000300 NO Maximum Displacement 0.061580 0.001800 NO RMS Displacement 0.018974 0.001200 NO Predicted change in Energy=-6.900404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393386 0.428358 -0.174365 2 6 0 -0.052548 0.448498 -0.126161 3 6 0 0.668276 1.697036 0.126159 4 6 0 0.015138 2.868338 0.174808 5 6 0 -1.461022 2.977730 -0.075002 6 6 0 -2.226379 1.652499 0.072849 7 1 0 -1.954425 -0.483823 -0.358381 8 1 0 0.546187 -0.447122 -0.270873 9 1 0 1.743254 1.626210 0.271075 10 1 0 0.524089 3.810087 0.361619 11 1 0 -1.898692 3.731370 0.627600 12 1 0 -3.096198 1.654055 -0.631803 13 1 0 -1.607807 3.392970 -1.087531 14 1 0 -2.661704 1.573068 1.084444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341856 0.000000 3 C 2.439325 1.463591 0.000000 4 C 2.838901 2.439424 1.341977 0.000000 5 C 2.552203 2.895415 2.492900 1.501139 0.000000 6 C 1.501170 2.492943 2.895488 2.552070 1.537488 7 H 1.086601 2.130794 3.445212 3.924341 3.508005 8 H 2.130194 1.086996 2.184022 3.387169 3.974526 9 H 3.387002 2.183966 1.087012 2.130384 3.494819 10 H 3.924293 3.445391 2.131013 1.086656 2.196388 11 H 3.436330 3.841048 3.313499 2.147694 1.119455 12 H 2.147359 3.312529 3.840262 3.435915 2.176222 13 H 3.109464 3.465974 3.087035 2.121954 1.104167 14 H 2.122167 3.088352 3.467340 3.109766 2.181520 6 7 8 9 10 6 C 0.000000 7 H 2.196312 0.000000 8 H 3.494807 2.502412 0.000000 9 H 3.974667 4.303636 2.454665 0.000000 10 H 3.507656 5.009900 4.303993 2.502775 0.000000 11 H 2.176427 4.329332 4.923868 4.221680 2.438608 12 H 1.119429 2.439042 4.220448 4.923034 4.329184 13 H 2.181365 3.959965 4.478049 4.024533 2.611322 14 H 1.104148 2.610132 4.025993 4.479738 3.959294 11 12 13 14 11 H 0.000000 12 H 2.708386 0.000000 13 H 1.772231 2.333842 0.000000 14 H 2.334344 1.772244 3.023279 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.126729 -1.418719 0.041910 2 6 0 -1.277316 -0.728468 0.058617 3 6 0 -1.276218 0.730462 -0.058097 4 6 0 -0.124391 1.418915 -0.042886 5 6 0 1.208266 0.754035 0.145206 6 6 0 1.207165 -0.755858 -0.144781 7 1 0 -0.097749 -2.501733 0.125234 8 1 0 -2.243979 -1.215403 0.158702 9 1 0 -2.242256 1.218808 -0.157517 10 1 0 -0.093479 2.501707 -0.129060 11 1 0 1.964206 1.250943 -0.514200 12 1 0 1.961142 -1.253857 0.516003 13 1 0 1.543624 0.944274 1.179869 14 1 0 1.543833 -0.946941 -1.178843 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0854079 4.9929068 2.6253963 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8090658342 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000820 0.000002 0.000033 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.313634308619E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.0016 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 0.000218065 0.000156504 0.001210445 2 6 -0.000065710 0.000122761 -0.000507243 3 6 -0.000190535 0.000129640 0.000491005 4 6 0.000067088 -0.000368175 -0.001159711 5 6 -0.000523947 0.003701536 0.007884216 6 6 -0.003457039 -0.001417575 -0.007879851 7 1 -0.000035019 -0.000510745 -0.000229381 8 1 0.000256175 -0.000052065 -0.000374540 9 1 0.000153222 -0.000182153 0.000403746 10 1 0.000424824 0.000251643 0.000162501 11 1 0.001378408 -0.002983305 -0.003247155 12 1 0.003224370 0.000302386 0.003250589 13 1 -0.000640025 0.000574786 -0.003123280 14 1 -0.000809876 0.000274762 0.003118660 ------------------------------------------------------------------- Cartesian Forces: Max 0.007884216 RMS 0.002289450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004585345 RMS 0.000977023 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.11D-04 DEPred=-6.90D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.2000D+00 5.3530D-01 Trust test= 1.61D+00 RLast= 1.78D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.01407 0.01620 0.01948 0.02072 Eigenvalues --- 0.02396 0.02619 0.03816 0.04498 0.06386 Eigenvalues --- 0.06543 0.09886 0.10054 0.10849 0.12622 Eigenvalues --- 0.15747 0.15988 0.16000 0.16144 0.20939 Eigenvalues --- 0.21360 0.22000 0.33447 0.33719 0.33721 Eigenvalues --- 0.33757 0.33987 0.36028 0.37230 0.37230 Eigenvalues --- 0.39134 0.40106 0.46523 0.54739 0.56266 Eigenvalues --- 0.66460 RFO step: Lambda=-1.43419279D-04 EMin= 3.15425892D-04 Quartic linear search produced a step of 1.66897. Iteration 1 RMS(Cart)= 0.03237679 RMS(Int)= 0.00062894 Iteration 2 RMS(Cart)= 0.00067121 RMS(Int)= 0.00013011 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53574 0.00017 -0.00073 0.00054 -0.00012 2.53562 R2 2.83680 0.00036 0.00177 -0.00021 0.00152 2.83832 R3 2.05338 0.00049 -0.00059 0.00067 0.00008 2.05346 R4 2.76579 0.00005 0.00108 0.00031 0.00150 2.76729 R5 2.05412 0.00023 -0.00068 0.00057 -0.00011 2.05401 R6 2.53597 0.00000 -0.00071 0.00039 -0.00026 2.53571 R7 2.05416 0.00022 -0.00066 0.00054 -0.00012 2.05404 R8 2.83674 0.00038 0.00180 -0.00020 0.00156 2.83830 R9 2.05348 0.00044 -0.00058 0.00060 0.00002 2.05350 R10 2.90543 0.00123 0.00176 0.00209 0.00372 2.90915 R11 2.11546 -0.00459 -0.00303 -0.00739 -0.01042 2.10504 R12 2.08657 0.00317 0.00345 0.00464 0.00809 2.09466 R13 2.11541 -0.00455 -0.00297 -0.00736 -0.01033 2.10508 R14 2.08654 0.00316 0.00341 0.00464 0.00805 2.09459 A1 2.13687 -0.00003 -0.00358 -0.00010 -0.00399 2.13287 A2 2.13485 -0.00024 0.00228 -0.00056 0.00184 2.13669 A3 2.01080 0.00028 0.00157 0.00082 0.00250 2.01330 A4 2.10729 0.00016 -0.00039 0.00016 -0.00039 2.10691 A5 2.13323 0.00006 0.00206 0.00015 0.00225 2.13548 A6 2.04266 -0.00022 -0.00163 -0.00031 -0.00189 2.04077 A7 2.10728 0.00017 -0.00035 0.00016 -0.00034 2.10694 A8 2.04255 -0.00021 -0.00170 -0.00024 -0.00189 2.04066 A9 2.13335 0.00004 0.00209 0.00008 0.00221 2.13556 A10 2.13669 -0.00001 -0.00364 -0.00005 -0.00400 2.13269 A11 2.13496 -0.00027 0.00233 -0.00062 0.00183 2.13679 A12 2.01089 0.00028 0.00157 0.00082 0.00250 2.01339 A13 1.99402 -0.00007 -0.00658 0.00071 -0.00645 1.98757 A14 1.90612 0.00035 0.01340 0.00160 0.01518 1.92130 A15 1.88676 0.00024 -0.00823 0.00045 -0.00773 1.87903 A16 1.90213 0.00005 0.00195 0.00111 0.00324 1.90537 A17 1.92427 -0.00060 -0.00164 -0.00456 -0.00622 1.91805 A18 1.84460 0.00005 0.00193 0.00071 0.00264 1.84723 A19 1.99415 -0.00011 -0.00656 0.00062 -0.00653 1.98762 A20 1.90566 0.00037 0.01332 0.00175 0.01525 1.92091 A21 1.88703 0.00025 -0.00818 0.00040 -0.00773 1.87930 A22 1.90188 0.00006 0.00189 0.00117 0.00324 1.90512 A23 1.92450 -0.00059 -0.00156 -0.00460 -0.00619 1.91831 A24 1.84467 0.00004 0.00195 0.00069 0.00263 1.84729 D1 -0.03954 0.00029 -0.00831 0.00895 0.00061 -0.03893 D2 3.10286 0.00021 -0.01830 0.00983 -0.00850 3.09437 D3 -3.14002 0.00010 -0.01615 0.00398 -0.01220 3.13097 D4 0.00239 0.00002 -0.02614 0.00487 -0.02131 -0.01892 D5 0.33300 -0.00036 0.04130 -0.00632 0.03495 0.36794 D6 2.46748 -0.00008 0.04922 -0.00304 0.04612 2.51360 D7 -1.81679 0.00029 0.05410 -0.00110 0.05297 -1.76382 D8 -2.84701 -0.00019 0.04865 -0.00171 0.04692 -2.80009 D9 -0.71252 0.00009 0.05657 0.00157 0.05809 -0.65444 D10 1.28640 0.00046 0.06145 0.00351 0.06494 1.35133 D11 -0.12299 -0.00033 -0.01034 -0.01067 -0.02101 -0.14399 D12 3.01722 -0.00025 -0.00109 -0.01133 -0.01244 3.00478 D13 3.01783 -0.00025 -0.00084 -0.01151 -0.01238 3.00546 D14 -0.12515 -0.00018 0.00841 -0.01217 -0.00381 -0.12896 D15 -0.04203 0.00031 -0.00835 0.00957 0.00119 -0.04084 D16 3.14009 0.00013 -0.01614 0.00485 -0.01134 3.12875 D17 3.10103 0.00023 -0.01809 0.01026 -0.00786 3.09317 D18 -0.00004 0.00005 -0.02588 0.00554 -0.02038 -0.02042 D19 0.33535 -0.00037 0.04134 -0.00689 0.03441 0.36976 D20 2.47041 -0.00009 0.04939 -0.00375 0.04559 2.51600 D21 -1.81384 0.00028 0.05427 -0.00183 0.05241 -1.76144 D22 -2.84410 -0.00021 0.04865 -0.00251 0.04611 -2.79798 D23 -0.70904 0.00008 0.05670 0.00064 0.05729 -0.65175 D24 1.28990 0.00044 0.06158 0.00255 0.06411 1.35400 D25 -0.45582 0.00036 -0.05481 0.00457 -0.05025 -0.50608 D26 -2.59236 -0.00009 -0.06897 0.00098 -0.06797 -2.66033 D27 1.67356 0.00016 -0.07153 0.00204 -0.06952 1.60404 D28 -2.59306 -0.00008 -0.06911 0.00116 -0.06792 -2.66099 D29 1.55358 -0.00053 -0.08327 -0.00243 -0.08564 1.46794 D30 -0.46368 -0.00028 -0.08582 -0.00137 -0.08719 -0.55087 D31 1.67293 0.00017 -0.07164 0.00220 -0.06947 1.60346 D32 -0.46361 -0.00028 -0.08580 -0.00138 -0.08718 -0.55079 D33 -2.48087 -0.00003 -0.08836 -0.00033 -0.08874 -2.56961 Item Value Threshold Converged? Maximum Force 0.004585 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.109304 0.001800 NO RMS Displacement 0.032426 0.001200 NO Predicted change in Energy=-1.514570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395783 0.430756 -0.185761 2 6 0 -0.055011 0.452000 -0.138020 3 6 0 0.663989 1.697465 0.138177 4 6 0 0.011905 2.869230 0.186004 5 6 0 -1.460897 2.977187 -0.088035 6 6 0 -2.225895 1.652639 0.085975 7 1 0 -1.956945 -0.475278 -0.397871 8 1 0 0.546719 -0.440005 -0.291891 9 1 0 1.737281 1.622249 0.292613 10 1 0 0.515506 3.808052 0.400102 11 1 0 -1.916600 3.751949 0.569944 12 1 0 -3.123306 1.659410 -0.573962 13 1 0 -1.583619 3.350318 -1.124554 14 1 0 -2.612560 1.573301 1.121718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341790 0.000000 3 C 2.439703 1.464386 0.000000 4 C 2.840062 2.439768 1.341840 0.000000 5 C 2.549137 2.890602 2.490783 1.501965 0.000000 6 C 1.501973 2.490872 2.890703 2.549088 1.539458 7 H 1.086642 2.131835 3.446368 3.924667 3.501653 8 H 2.131385 1.086935 2.183458 3.386067 3.968536 9 H 3.385939 2.183400 1.086951 2.131490 3.494151 10 H 3.924588 3.446469 2.131955 1.086664 2.198814 11 H 3.445673 3.854399 3.326675 2.155397 1.113938 12 H 2.155139 3.326006 3.853854 3.445397 2.176296 13 H 3.072532 3.422007 3.062377 2.120072 1.108449 14 H 2.120249 3.063546 3.423236 3.072916 2.181909 6 7 8 9 10 6 C 0.000000 7 H 2.198743 0.000000 8 H 3.494185 2.506155 0.000000 9 H 3.968676 4.303916 2.451932 0.000000 10 H 3.501395 5.009660 4.304163 2.506397 0.000000 11 H 2.176464 4.336789 4.937933 4.238323 2.438675 12 H 1.113961 2.438913 4.237474 4.937371 4.336637 13 H 2.181746 3.911857 4.426987 4.002869 2.634468 14 H 1.108407 2.633563 4.004090 4.428423 3.911476 11 12 13 14 11 H 0.000000 12 H 2.672710 0.000000 13 H 1.772994 2.352224 0.000000 14 H 2.352727 1.773021 3.043394 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.124027 -1.419265 0.045664 2 6 0 -1.274474 -0.729025 0.066674 3 6 0 -1.274342 0.729316 -0.066254 4 6 0 -0.123664 1.419303 -0.046423 5 6 0 1.205835 0.752366 0.162204 6 6 0 1.205776 -0.752586 -0.161907 7 1 0 -0.091114 -2.500230 0.151599 8 1 0 -2.241585 -1.213452 0.173708 9 1 0 -2.241453 1.213852 -0.172947 10 1 0 -0.090335 2.500075 -0.154405 11 1 0 1.987625 1.258176 -0.449204 12 1 0 1.986585 -1.258465 0.450737 13 1 0 1.499196 0.910551 1.219358 14 1 0 1.500454 -0.911162 -1.218593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0830220 4.9982255 2.6329973 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.8407546130 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001497 -0.000006 -0.000339 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311725406697E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0016 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 -0.000463245 0.000638521 -0.000567844 2 6 0.000234987 0.000180539 0.000377185 3 6 -0.000047044 -0.000242985 -0.000373856 4 6 -0.000756659 0.000038513 0.000593663 5 6 -0.000282305 0.001684909 0.003466436 6 6 -0.001603421 -0.000603759 -0.003487520 7 1 0.000039057 -0.000464411 0.000365613 8 1 0.000100881 -0.000074239 -0.000721856 9 1 0.000102645 -0.000040019 0.000735433 10 1 0.000424874 0.000183698 -0.000408611 11 1 0.001227483 -0.001885780 -0.001719656 12 1 0.002222593 -0.000118367 0.001736372 13 1 -0.000646546 0.000275818 -0.001523966 14 1 -0.000553300 0.000427562 0.001528607 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487520 RMS 0.001152517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829507 RMS 0.000581202 Search for a local minimum. Step number 15 out of a maximum of 81 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 13 14 15 DE= -1.91D-04 DEPred=-1.51D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 1.2000D+00 8.8266D-01 Trust test= 1.26D+00 RLast= 2.94D-01 DXMaxT set to 8.83D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.01617 0.01657 0.01950 0.02247 Eigenvalues --- 0.02443 0.02620 0.03660 0.04524 0.06408 Eigenvalues --- 0.06560 0.09988 0.10081 0.10778 0.12574 Eigenvalues --- 0.15830 0.15994 0.16000 0.16116 0.20808 Eigenvalues --- 0.21233 0.22000 0.32798 0.33719 0.33721 Eigenvalues --- 0.33759 0.33965 0.35342 0.36652 0.37230 Eigenvalues --- 0.37230 0.39339 0.40846 0.51317 0.56146 Eigenvalues --- 0.66464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-4.28519638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45182 -0.45182 Iteration 1 RMS(Cart)= 0.04524759 RMS(Int)= 0.00105424 Iteration 2 RMS(Cart)= 0.00124274 RMS(Int)= 0.00028935 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53562 0.00025 -0.00006 0.00058 0.00065 2.53627 R2 2.83832 -0.00017 0.00069 0.00003 0.00062 2.83894 R3 2.05346 0.00030 0.00004 -0.00051 -0.00047 2.05299 R4 2.76729 -0.00010 0.00068 0.00079 0.00171 2.76900 R5 2.05401 0.00022 -0.00005 -0.00007 -0.00012 2.05389 R6 2.53571 0.00018 -0.00012 0.00061 0.00063 2.53634 R7 2.05404 0.00021 -0.00005 -0.00007 -0.00012 2.05392 R8 2.83830 -0.00017 0.00070 0.00002 0.00063 2.83893 R9 2.05350 0.00028 0.00001 -0.00050 -0.00049 2.05301 R10 2.90915 0.00016 0.00168 -0.00184 -0.00043 2.90872 R11 2.10504 -0.00283 -0.00471 -0.00087 -0.00558 2.09946 R12 2.09466 0.00159 0.00366 -0.00024 0.00342 2.09808 R13 2.10508 -0.00282 -0.00467 -0.00088 -0.00555 2.09953 R14 2.09459 0.00159 0.00364 -0.00023 0.00340 2.09799 A1 2.13287 -0.00006 -0.00180 -0.00504 -0.00752 2.12535 A2 2.13669 -0.00022 0.00083 0.00144 0.00260 2.13929 A3 2.01330 0.00027 0.00113 0.00344 0.00489 2.01819 A4 2.10691 0.00000 -0.00017 -0.00158 -0.00209 2.10481 A5 2.13548 -0.00006 0.00102 0.00043 0.00161 2.13710 A6 2.04077 0.00005 -0.00085 0.00118 0.00049 2.04126 A7 2.10694 0.00000 -0.00016 -0.00160 -0.00209 2.10485 A8 2.04066 0.00007 -0.00086 0.00119 0.00050 2.04116 A9 2.13556 -0.00007 0.00100 0.00044 0.00160 2.13717 A10 2.13269 -0.00004 -0.00181 -0.00505 -0.00753 2.12516 A11 2.13679 -0.00023 0.00083 0.00145 0.00261 2.13940 A12 2.01339 0.00027 0.00113 0.00344 0.00489 2.01828 A13 1.98757 0.00002 -0.00291 -0.00821 -0.01232 1.97525 A14 1.92130 -0.00012 0.00686 0.00175 0.00899 1.93028 A15 1.87903 0.00040 -0.00349 0.00331 0.00009 1.87912 A16 1.90537 0.00013 0.00147 0.00185 0.00377 1.90914 A17 1.91805 -0.00044 -0.00281 0.00172 -0.00094 1.91711 A18 1.84723 0.00001 0.00119 0.00019 0.00124 1.84847 A19 1.98762 0.00000 -0.00295 -0.00820 -0.01234 1.97528 A20 1.92091 -0.00011 0.00689 0.00176 0.00903 1.92994 A21 1.87930 0.00040 -0.00349 0.00330 0.00008 1.87937 A22 1.90512 0.00014 0.00147 0.00186 0.00378 1.90890 A23 1.91831 -0.00044 -0.00280 0.00171 -0.00094 1.91737 A24 1.84729 0.00000 0.00119 0.00018 0.00123 1.84852 D1 -0.03893 0.00015 0.00028 0.00014 0.00038 -0.03855 D2 3.09437 0.00020 -0.00384 0.00540 0.00158 3.09594 D3 3.13097 0.00034 -0.00551 0.00732 0.00170 3.13267 D4 -0.01892 0.00038 -0.00963 0.01258 0.00289 -0.01602 D5 0.36794 0.00003 0.01579 0.04544 0.06107 0.42901 D6 2.51360 0.00013 0.02084 0.04330 0.06393 2.57753 D7 -1.76382 0.00030 0.02393 0.04624 0.07018 -1.69364 D8 -2.80009 -0.00015 0.02120 0.03872 0.05982 -2.74027 D9 -0.65444 -0.00005 0.02625 0.03658 0.06268 -0.59175 D10 1.35133 0.00012 0.02934 0.03953 0.06893 1.42027 D11 -0.14399 -0.00027 -0.00949 -0.02556 -0.03499 -0.17898 D12 3.00478 -0.00031 -0.00562 -0.03049 -0.03610 2.96868 D13 3.00546 -0.00031 -0.00559 -0.03054 -0.03613 2.96933 D14 -0.12896 -0.00035 -0.00172 -0.03547 -0.03724 -0.16619 D15 -0.04084 0.00017 0.00054 0.00018 0.00068 -0.04016 D16 3.12875 0.00035 -0.00512 0.00730 0.00208 3.13083 D17 3.09317 0.00021 -0.00355 0.00538 0.00185 3.09502 D18 -0.02042 0.00040 -0.00921 0.01250 0.00324 -0.01718 D19 0.36976 0.00002 0.01555 0.04540 0.06079 0.43055 D20 2.51600 0.00012 0.02060 0.04323 0.06362 2.57962 D21 -1.76144 0.00028 0.02368 0.04618 0.06987 -1.69157 D22 -2.79798 -0.00016 0.02084 0.03873 0.05947 -2.73851 D23 -0.65175 -0.00006 0.02589 0.03656 0.06230 -0.58944 D24 1.35400 0.00010 0.02896 0.03951 0.06854 1.42255 D25 -0.50608 -0.00015 -0.02271 -0.06528 -0.08794 -0.59402 D26 -2.66033 -0.00012 -0.03071 -0.06318 -0.09379 -2.75413 D27 1.60404 0.00005 -0.03141 -0.06541 -0.09689 1.50714 D28 -2.66099 -0.00011 -0.03069 -0.06314 -0.09374 -2.75473 D29 1.46794 -0.00008 -0.03869 -0.06104 -0.09959 1.36835 D30 -0.55087 0.00009 -0.03939 -0.06327 -0.10269 -0.65356 D31 1.60346 0.00006 -0.03139 -0.06538 -0.09685 1.50662 D32 -0.55079 0.00009 -0.03939 -0.06328 -0.10270 -0.65349 D33 -2.56961 0.00025 -0.04009 -0.06551 -0.10580 -2.67541 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.152107 0.001800 NO RMS Displacement 0.045437 0.001200 NO Predicted change in Energy=-6.364331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399557 0.436359 -0.203832 2 6 0 -0.058395 0.458093 -0.157566 3 6 0 0.657008 1.697373 0.157812 4 6 0 0.005159 2.869717 0.203964 5 6 0 -1.459924 2.972910 -0.111907 6 6 0 -2.221742 1.653942 0.109873 7 1 0 -1.962079 -0.461974 -0.442194 8 1 0 0.545837 -0.426362 -0.341774 9 1 0 1.724973 1.616228 0.342722 10 1 0 0.501385 3.805900 0.443951 11 1 0 -1.933650 3.777996 0.489517 12 1 0 -3.154639 1.661255 -0.493470 13 1 0 -1.554583 3.289126 -1.171963 14 1 0 -2.545010 1.578711 1.169307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342135 0.000000 3 C 2.439345 1.465292 0.000000 4 C 2.839147 2.439400 1.342173 0.000000 5 C 2.538934 2.879353 2.486191 1.502296 0.000000 6 C 1.502300 2.486292 2.879477 2.538908 1.539231 7 H 1.086393 2.133436 3.447087 3.922718 3.487073 8 H 2.132575 1.086872 2.184536 3.384420 3.953602 9 H 3.384302 2.184483 1.086887 2.132662 3.491539 10 H 3.922628 3.447172 2.133537 1.086404 2.202178 11 H 3.454348 3.867434 3.339240 2.159975 1.110985 12 H 2.159761 3.338735 3.867056 3.454145 2.176715 13 H 3.016552 3.358917 3.032015 2.121763 1.110258 14 H 2.121919 3.033089 3.360078 3.016943 2.182363 6 7 8 9 10 6 C 0.000000 7 H 2.202113 0.000000 8 H 3.491582 2.510179 0.000000 9 H 3.953757 4.304575 2.455824 0.000000 10 H 3.486826 5.006862 4.304810 2.510394 0.000000 11 H 2.176863 4.341225 4.951315 4.252094 2.435621 12 H 1.111023 2.435760 4.251432 4.950944 4.341057 13 H 2.182208 3.843094 4.348083 3.980998 2.665566 14 H 1.110208 2.664796 3.982088 4.349414 3.842790 11 12 13 14 11 H 0.000000 12 H 2.633946 0.000000 13 H 1.772908 2.381280 0.000000 14 H 2.381749 1.772932 3.063986 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.119679 -1.418623 0.051823 2 6 0 -1.270382 -0.728404 0.080274 3 6 0 -1.270595 0.728106 -0.079913 4 6 0 -0.119994 1.418608 -0.052470 5 6 0 1.200621 0.745480 0.192003 6 6 0 1.200926 -0.745143 -0.191758 7 1 0 -0.081467 -2.497304 0.175259 8 1 0 -2.235754 -1.209465 0.214172 9 1 0 -2.236188 1.208818 -0.213587 10 1 0 -0.081869 2.497108 -0.177599 11 1 0 2.013078 1.267774 -0.357006 12 1 0 2.012840 -1.267155 0.358399 13 1 0 1.441212 0.857112 1.270116 14 1 0 1.442764 -0.857032 -1.269513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0863080 5.0116892 2.6505501 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9342783569 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002482 -0.000003 -0.000118 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.311087075067E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0016 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 -0.000428571 0.000335838 -0.000587898 2 6 0.000308258 0.000119256 0.000461167 3 6 0.000048035 -0.000289891 -0.000451229 4 6 -0.000489364 0.000168240 0.000605049 5 6 -0.000326318 0.001314700 0.002019685 6 6 -0.001312237 -0.000376234 -0.002049576 7 1 0.000099332 -0.000347110 0.000390823 8 1 0.000045271 -0.000009720 -0.000618806 9 1 0.000020449 -0.000025309 0.000626848 10 1 0.000355282 0.000078013 -0.000424704 11 1 0.001019300 -0.001316929 -0.000901843 12 1 0.001636902 -0.000223667 0.000921758 13 1 -0.000582926 0.000128582 -0.000834561 14 1 -0.000393413 0.000444230 0.000843287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049576 RMS 0.000764118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001877160 RMS 0.000391013 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 DE= -6.38D-05 DEPred=-6.36D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 1.4844D+00 1.1307D+00 Trust test= 1.00D+00 RLast= 3.77D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.01334 0.01625 0.01954 0.02146 Eigenvalues --- 0.02436 0.02620 0.04073 0.04573 0.06432 Eigenvalues --- 0.06564 0.09816 0.09881 0.10269 0.12487 Eigenvalues --- 0.15764 0.15993 0.16000 0.16095 0.20558 Eigenvalues --- 0.20984 0.21999 0.30164 0.33693 0.33719 Eigenvalues --- 0.33721 0.33771 0.33928 0.36333 0.37230 Eigenvalues --- 0.37230 0.39208 0.40241 0.49532 0.56071 Eigenvalues --- 0.66506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-2.40662482D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94401 0.02032 0.03567 Iteration 1 RMS(Cart)= 0.01087062 RMS(Int)= 0.00006720 Iteration 2 RMS(Cart)= 0.00007709 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53627 0.00028 -0.00003 0.00015 0.00011 2.53638 R2 2.83894 0.00003 -0.00009 -0.00038 -0.00046 2.83847 R3 2.05299 0.00015 0.00002 0.00052 0.00054 2.05353 R4 2.76900 -0.00011 -0.00015 -0.00064 -0.00079 2.76821 R5 2.05389 0.00014 0.00001 0.00037 0.00038 2.05427 R6 2.53634 0.00022 -0.00003 0.00010 0.00007 2.53640 R7 2.05392 0.00013 0.00001 0.00036 0.00037 2.05429 R8 2.83893 0.00003 -0.00009 -0.00037 -0.00046 2.83847 R9 2.05301 0.00014 0.00003 0.00050 0.00052 2.05353 R10 2.90872 0.00018 -0.00011 0.00168 0.00158 2.91030 R11 2.09946 -0.00188 0.00068 -0.00499 -0.00431 2.09515 R12 2.09808 0.00088 -0.00048 0.00273 0.00225 2.10033 R13 2.09953 -0.00188 0.00068 -0.00501 -0.00433 2.09520 R14 2.09799 0.00089 -0.00048 0.00275 0.00228 2.10027 A1 2.12535 -0.00006 0.00056 0.00133 0.00192 2.12727 A2 2.13929 -0.00020 -0.00021 -0.00176 -0.00198 2.13731 A3 2.01819 0.00025 -0.00036 0.00042 0.00004 2.01824 A4 2.10481 0.00003 0.00013 0.00020 0.00035 2.10516 A5 2.13710 -0.00008 -0.00017 -0.00040 -0.00058 2.13651 A6 2.04126 0.00005 0.00004 0.00023 0.00026 2.04151 A7 2.10485 0.00002 0.00013 0.00019 0.00033 2.10518 A8 2.04116 0.00006 0.00004 0.00028 0.00031 2.04146 A9 2.13717 -0.00008 -0.00017 -0.00044 -0.00062 2.13654 A10 2.12516 -0.00004 0.00056 0.00141 0.00200 2.12717 A11 2.13940 -0.00021 -0.00021 -0.00181 -0.00203 2.13737 A12 2.01828 0.00025 -0.00036 0.00038 0.00001 2.01829 A13 1.97525 0.00001 0.00092 0.00223 0.00319 1.97844 A14 1.93028 -0.00017 -0.00104 -0.00241 -0.00347 1.92681 A15 1.87912 0.00034 0.00027 0.00310 0.00337 1.88249 A16 1.90914 0.00017 -0.00033 0.00061 0.00026 1.90940 A17 1.91711 -0.00038 0.00027 -0.00347 -0.00320 1.91391 A18 1.84847 0.00001 -0.00016 -0.00023 -0.00039 1.84808 A19 1.97528 0.00000 0.00092 0.00220 0.00317 1.97845 A20 1.92994 -0.00015 -0.00105 -0.00225 -0.00332 1.92663 A21 1.87937 0.00034 0.00027 0.00300 0.00327 1.88264 A22 1.90890 0.00018 -0.00033 0.00071 0.00036 1.90926 A23 1.91737 -0.00038 0.00027 -0.00358 -0.00331 1.91406 A24 1.84852 0.00001 -0.00016 -0.00026 -0.00041 1.84811 D1 -0.03855 0.00010 -0.00004 0.00804 0.00801 -0.03054 D2 3.09594 0.00018 0.00021 0.01342 0.01364 3.10958 D3 3.13267 0.00028 0.00034 0.00837 0.00872 3.14139 D4 -0.01602 0.00035 0.00060 0.01375 0.01435 -0.00168 D5 0.42901 -0.00001 -0.00467 -0.01314 -0.01779 0.41122 D6 2.57753 0.00011 -0.00522 -0.01232 -0.01753 2.56000 D7 -1.69364 0.00023 -0.00582 -0.01212 -0.01794 -1.71158 D8 -2.74027 -0.00018 -0.00502 -0.01348 -0.01850 -2.75877 D9 -0.59175 -0.00006 -0.00558 -0.01266 -0.01824 -0.60999 D10 1.42027 0.00006 -0.00618 -0.01247 -0.01865 1.40162 D11 -0.17898 -0.00016 0.00271 -0.00556 -0.00285 -0.18183 D12 2.96868 -0.00023 0.00246 -0.01037 -0.00790 2.96078 D13 2.96933 -0.00024 0.00246 -0.01065 -0.00818 2.96115 D14 -0.16619 -0.00031 0.00222 -0.01545 -0.01323 -0.17942 D15 -0.04016 0.00011 -0.00008 0.00877 0.00870 -0.03146 D16 3.13083 0.00029 0.00029 0.00927 0.00956 3.14039 D17 3.09502 0.00019 0.00018 0.01385 0.01403 3.10905 D18 -0.01718 0.00036 0.00055 0.01435 0.01490 -0.00228 D19 0.43055 -0.00001 -0.00463 -0.01383 -0.01845 0.41210 D20 2.57962 0.00010 -0.00519 -0.01324 -0.01842 2.56120 D21 -1.69157 0.00022 -0.00578 -0.01303 -0.01882 -1.71039 D22 -2.73851 -0.00019 -0.00497 -0.01433 -0.01930 -2.75781 D23 -0.58944 -0.00007 -0.00553 -0.01374 -0.01926 -0.60871 D24 1.42255 0.00004 -0.00612 -0.01354 -0.01966 1.40288 D25 -0.59402 -0.00006 0.00672 0.01506 0.02178 -0.57224 D26 -2.75413 0.00001 0.00768 0.01590 0.02357 -2.73055 D27 1.50714 0.00011 0.00791 0.01783 0.02573 1.53288 D28 -2.75473 0.00002 0.00767 0.01616 0.02383 -2.73090 D29 1.36835 0.00009 0.00863 0.01700 0.02562 1.39397 D30 -0.65356 0.00019 0.00886 0.01892 0.02778 -0.62578 D31 1.50662 0.00012 0.00790 0.01805 0.02595 1.53257 D32 -0.65349 0.00019 0.00886 0.01889 0.02774 -0.62575 D33 -2.67541 0.00029 0.00909 0.02081 0.02990 -2.64550 Item Value Threshold Converged? Maximum Force 0.001877 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.034278 0.001800 NO RMS Displacement 0.010866 0.001200 NO Predicted change in Energy=-4.014940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398825 0.434729 -0.198972 2 6 0 -0.057521 0.457342 -0.155611 3 6 0 0.658045 1.696943 0.156167 4 6 0 0.006958 2.869881 0.198852 5 6 0 -1.460060 2.974378 -0.106268 6 6 0 -2.223075 1.653278 0.104210 7 1 0 -1.959839 -0.467510 -0.427233 8 1 0 0.546579 -0.426381 -0.344892 9 1 0 1.725264 1.615605 0.346363 10 1 0 0.507482 3.806818 0.427980 11 1 0 -1.926664 3.770998 0.507656 12 1 0 -3.145296 1.658707 -0.511231 13 1 0 -1.565909 3.303085 -1.162708 14 1 0 -2.562355 1.581402 1.160127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342195 0.000000 3 C 2.439267 1.464873 0.000000 4 C 2.839799 2.439293 1.342207 0.000000 5 C 2.542079 2.881844 2.487385 1.502052 0.000000 6 C 1.502056 2.487448 2.881920 2.542072 1.540064 7 H 1.086681 2.132591 3.446525 3.924087 3.492763 8 H 2.132463 1.087074 2.184488 3.384109 3.955844 9 H 3.384050 2.184462 1.087081 2.132497 3.492482 10 H 3.924036 3.446563 2.132632 1.086680 2.202181 11 H 3.450889 3.861857 3.332562 2.155520 1.108704 12 H 2.155409 3.332281 3.861643 3.450778 2.176007 13 H 3.030540 3.374571 3.043862 2.124952 1.111448 14 H 2.125044 3.044482 3.375243 3.030775 2.181557 6 7 8 9 10 6 C 0.000000 7 H 2.202151 0.000000 8 H 3.492515 2.508108 0.000000 9 H 3.955937 4.303232 2.456998 0.000000 10 H 3.492635 5.008886 4.303351 2.508200 0.000000 11 H 2.176090 4.340515 4.945883 4.243620 2.435713 12 H 1.108733 2.435808 4.243254 4.945673 4.340425 13 H 2.181470 3.861799 4.363524 3.994584 2.661387 14 H 1.111413 2.660973 3.995215 4.364294 3.861660 11 12 13 14 11 H 0.000000 12 H 2.642909 0.000000 13 H 1.771779 2.371258 0.000000 14 H 2.371530 1.771789 3.058212 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.120668 -1.419059 0.049163 2 6 0 -1.271082 -0.728325 0.079553 3 6 0 -1.271346 0.727905 -0.079348 4 6 0 -0.121136 1.419025 -0.049535 5 6 0 1.201845 0.747644 0.185264 6 6 0 1.202172 -0.747216 -0.185129 7 1 0 -0.085664 -2.499087 0.164006 8 1 0 -2.235941 -1.209183 0.219381 9 1 0 -2.236422 1.208381 -0.219051 10 1 0 -0.086405 2.498963 -0.165297 11 1 0 2.003840 1.266662 -0.377451 12 1 0 2.003959 -1.265905 0.378244 13 1 0 1.458426 0.866591 1.260129 14 1 0 1.459498 -0.866261 -1.259768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0837811 5.0088630 2.6464754 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9117170873 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 -0.000014 -0.000022 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310545561327E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0016 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 -0.000168988 0.000256187 -0.000314747 2 6 0.000110123 0.000035767 0.000209592 3 6 0.000026116 -0.000101802 -0.000203189 4 6 -0.000302599 0.000004987 0.000321365 5 6 -0.000039639 0.000516649 0.000674649 6 6 -0.000473377 -0.000224685 -0.000695064 7 1 0.000031143 -0.000152668 0.000182712 8 1 0.000015242 -0.000009677 -0.000238151 9 1 0.000011375 -0.000004664 0.000242406 10 1 0.000151310 0.000047260 -0.000199528 11 1 0.000358157 -0.000491299 -0.000341112 12 1 0.000600417 -0.000065131 0.000352840 13 1 -0.000197216 0.000033208 -0.000284981 14 1 -0.000122063 0.000155868 0.000293208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695064 RMS 0.000286161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695590 RMS 0.000144487 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 16 17 DE= -5.42D-05 DEPred=-4.01D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.9017D+00 3.2512D-01 Trust test= 1.35D+00 RLast= 1.08D-01 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.01104 0.01622 0.01951 0.02129 Eigenvalues --- 0.02473 0.02620 0.04518 0.04560 0.06428 Eigenvalues --- 0.06569 0.09467 0.09906 0.10195 0.12512 Eigenvalues --- 0.15673 0.15993 0.16000 0.16070 0.20647 Eigenvalues --- 0.21061 0.21999 0.27295 0.33613 0.33719 Eigenvalues --- 0.33721 0.33763 0.33933 0.36202 0.37230 Eigenvalues --- 0.37230 0.39533 0.40296 0.49639 0.56087 Eigenvalues --- 0.66510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-4.00450705D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53912 -0.38515 -0.21271 0.05875 Iteration 1 RMS(Cart)= 0.00317376 RMS(Int)= 0.00001498 Iteration 2 RMS(Cart)= 0.00000764 RMS(Int)= 0.00001306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53638 0.00009 0.00017 -0.00003 0.00015 2.53653 R2 2.83847 -0.00006 -0.00024 -0.00013 -0.00037 2.83810 R3 2.05353 0.00007 0.00022 0.00006 0.00027 2.05380 R4 2.76821 -0.00006 -0.00025 -0.00005 -0.00029 2.76792 R5 2.05427 0.00006 0.00019 0.00000 0.00020 2.05447 R6 2.53640 0.00007 0.00015 -0.00003 0.00012 2.53652 R7 2.05429 0.00005 0.00019 0.00000 0.00019 2.05447 R8 2.83847 -0.00006 -0.00024 -0.00012 -0.00037 2.83810 R9 2.05353 0.00007 0.00020 0.00006 0.00026 2.05379 R10 2.91030 0.00007 0.00056 0.00028 0.00083 2.91113 R11 2.09515 -0.00069 -0.00257 -0.00007 -0.00264 2.09251 R12 2.10033 0.00030 0.00126 -0.00002 0.00125 2.10158 R13 2.09520 -0.00070 -0.00258 -0.00008 -0.00266 2.09254 R14 2.10027 0.00031 0.00128 0.00000 0.00128 2.10154 A1 2.12727 0.00000 0.00011 0.00021 0.00029 2.12756 A2 2.13731 -0.00009 -0.00078 -0.00018 -0.00094 2.13637 A3 2.01824 0.00009 0.00063 -0.00006 0.00059 2.01882 A4 2.10516 -0.00001 -0.00011 -0.00004 -0.00018 2.10498 A5 2.13651 -0.00003 -0.00020 0.00004 -0.00015 2.13636 A6 2.04151 0.00003 0.00032 0.00000 0.00033 2.04184 A7 2.10518 -0.00001 -0.00012 -0.00005 -0.00019 2.10499 A8 2.04146 0.00004 0.00035 0.00001 0.00037 2.04183 A9 2.13654 -0.00003 -0.00022 0.00004 -0.00018 2.13637 A10 2.12717 0.00001 0.00016 0.00023 0.00035 2.12752 A11 2.13737 -0.00009 -0.00080 -0.00019 -0.00098 2.13639 A12 2.01829 0.00008 0.00061 -0.00006 0.00056 2.01885 A13 1.97844 -0.00001 0.00020 -0.00007 0.00009 1.97853 A14 1.92681 -0.00006 -0.00138 0.00030 -0.00106 1.92575 A15 1.88249 0.00013 0.00228 -0.00022 0.00209 1.88458 A16 1.90940 0.00006 0.00053 -0.00010 0.00045 1.90985 A17 1.91391 -0.00013 -0.00150 -0.00011 -0.00160 1.91231 A18 1.84808 0.00001 -0.00017 0.00021 0.00002 1.84811 A19 1.97845 -0.00001 0.00019 -0.00007 0.00007 1.97852 A20 1.92663 -0.00005 -0.00129 0.00034 -0.00094 1.92568 A21 1.88264 0.00013 0.00223 -0.00025 0.00200 1.88464 A22 1.90926 0.00006 0.00059 -0.00006 0.00054 1.90980 A23 1.91406 -0.00013 -0.00156 -0.00014 -0.00169 1.91238 A24 1.84811 0.00001 -0.00019 0.00020 0.00000 1.84811 D1 -0.03054 0.00002 0.00434 -0.00066 0.00368 -0.02686 D2 3.10958 0.00006 0.00809 -0.00053 0.00756 3.11714 D3 3.14139 0.00012 0.00568 0.00057 0.00624 -3.13556 D4 -0.00168 0.00015 0.00943 0.00069 0.01012 0.00845 D5 0.41122 0.00002 -0.00224 0.00009 -0.00216 0.40905 D6 2.56000 0.00005 -0.00232 0.00021 -0.00212 2.55788 D7 -1.71158 0.00010 -0.00198 0.00049 -0.00149 -1.71307 D8 -2.75877 -0.00007 -0.00352 -0.00106 -0.00458 -2.76335 D9 -0.60999 -0.00004 -0.00359 -0.00094 -0.00454 -0.61453 D10 1.40162 0.00001 -0.00325 -0.00066 -0.00391 1.39771 D11 -0.18183 -0.00006 -0.00569 0.00083 -0.00485 -0.18668 D12 2.96078 -0.00009 -0.00909 0.00080 -0.00828 2.95250 D13 2.96115 -0.00009 -0.00924 0.00071 -0.00853 2.95262 D14 -0.17942 -0.00012 -0.01264 0.00068 -0.01196 -0.19138 D15 -0.03146 0.00003 0.00472 -0.00046 0.00427 -0.02719 D16 3.14039 0.00012 0.00614 0.00075 0.00689 -3.13591 D17 3.10905 0.00006 0.00831 -0.00042 0.00790 3.11695 D18 -0.00228 0.00016 0.00973 0.00079 0.01051 0.00823 D19 0.41210 0.00001 -0.00261 -0.00011 -0.00273 0.40937 D20 2.56120 0.00004 -0.00281 -0.00005 -0.00287 2.55833 D21 -1.71039 0.00009 -0.00247 0.00023 -0.00224 -1.71263 D22 -2.75781 -0.00008 -0.00396 -0.00124 -0.00520 -2.76301 D23 -0.60871 -0.00005 -0.00416 -0.00119 -0.00535 -0.61406 D24 1.40288 0.00000 -0.00381 -0.00090 -0.00471 1.39817 D25 -0.57224 -0.00004 0.00115 0.00035 0.00151 -0.57073 D26 -2.73055 -0.00001 0.00226 0.00001 0.00228 -2.72827 D27 1.53288 0.00002 0.00304 -0.00012 0.00291 1.53579 D28 -2.73090 0.00000 0.00240 0.00008 0.00249 -2.72841 D29 1.39397 0.00003 0.00351 -0.00026 0.00325 1.39723 D30 -0.62578 0.00006 0.00429 -0.00039 0.00389 -0.62189 D31 1.53257 0.00003 0.00316 -0.00005 0.00310 1.53567 D32 -0.62575 0.00006 0.00427 -0.00040 0.00387 -0.62188 D33 -2.64550 0.00009 0.00504 -0.00052 0.00451 -2.64100 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.015096 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-8.415291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398837 0.434739 -0.198770 2 6 0 -0.057420 0.457659 -0.156730 3 6 0 0.657780 1.696659 0.157541 4 6 0 0.006957 2.869879 0.198427 5 6 0 -1.460010 2.974654 -0.105893 6 6 0 -2.223284 1.653065 0.103804 7 1 0 -1.959161 -0.469019 -0.423368 8 1 0 0.546775 -0.424725 -0.352452 9 1 0 1.723845 1.614615 0.354352 10 1 0 0.509260 3.807055 0.423304 11 1 0 -1.924722 3.769866 0.508771 12 1 0 -3.143539 1.657599 -0.512051 13 1 0 -1.568713 3.303932 -1.162559 14 1 0 -2.564149 1.583297 1.160064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342272 0.000000 3 C 2.439072 1.464718 0.000000 4 C 2.839706 2.439075 1.342270 0.000000 5 C 2.542348 2.881859 2.487509 1.501859 0.000000 6 C 1.501859 2.487537 2.881894 2.542354 1.540506 7 H 1.086824 2.132240 3.446157 3.924346 3.494113 8 H 2.132534 1.087179 2.184647 3.383679 3.955218 9 H 3.383666 2.184641 1.087180 2.132535 3.492630 10 H 3.924325 3.446161 2.132243 1.086820 2.202491 11 H 3.449672 3.860107 3.330295 2.153525 1.107308 12 H 2.153489 3.330201 3.860039 3.449641 2.175745 13 H 3.031504 3.375940 3.046845 2.126833 1.112108 14 H 2.126868 3.047081 3.376201 3.031605 2.181203 6 7 8 9 10 6 C 0.000000 7 H 2.202479 0.000000 8 H 3.492649 2.507330 0.000000 9 H 3.955259 4.302431 2.458449 0.000000 10 H 3.494074 5.009468 4.302460 2.507342 0.000000 11 H 2.175772 4.340302 4.944147 4.240400 2.435766 12 H 1.107324 2.435800 4.240278 4.944080 4.340276 13 H 2.181170 3.864455 4.362848 3.999468 2.661967 14 H 1.112089 2.661817 3.999713 4.363146 3.864423 11 12 13 14 11 H 0.000000 12 H 2.643722 0.000000 13 H 1.771209 2.369315 0.000000 14 H 2.369417 1.771209 3.057132 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.120688 -1.419034 0.048706 2 6 0 -1.271045 -0.728126 0.080628 3 6 0 -1.271303 0.727696 -0.080556 4 6 0 -0.121177 1.418995 -0.048842 5 6 0 1.201909 0.747921 0.185000 6 6 0 1.202198 -0.747503 -0.184953 7 1 0 -0.087039 -2.499662 0.159602 8 1 0 -2.235305 -1.208492 0.226947 9 1 0 -2.235743 1.207716 -0.226824 10 1 0 -0.087872 2.499596 -0.160061 11 1 0 2.001533 1.266850 -0.378422 12 1 0 2.001864 -1.266133 0.378718 13 1 0 1.461302 0.865718 1.259999 14 1 0 1.461898 -0.865284 -1.259860 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833913 5.0089366 2.6465518 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9126496499 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310461968887E-01 A.U. after 9 cycles NFock= 8 Conv=0.98D-08 -V/T= 1.0016 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 -0.000010799 0.000044393 -0.000015829 2 6 0.000009845 -0.000010243 0.000016783 3 6 0.000016932 -0.000006117 -0.000014938 4 6 -0.000047848 -0.000012667 0.000017870 5 6 0.000029183 0.000063709 -0.000024155 6 6 -0.000043402 -0.000056544 0.000013351 7 1 -0.000003865 -0.000018603 0.000004831 8 1 -0.000002277 -0.000002603 0.000000560 9 1 0.000000608 0.000003372 0.000001164 10 1 0.000015556 0.000014441 -0.000010247 11 1 -0.000003671 -0.000015759 0.000007042 12 1 0.000012811 0.000010673 -0.000001862 13 1 0.000007612 -0.000015762 0.000017564 14 1 0.000019316 0.000001709 -0.000012133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063709 RMS 0.000021595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029693 RMS 0.000008173 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 16 17 18 DE= -8.36D-06 DEPred=-8.42D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 1.9017D+00 9.7498D-02 Trust test= 9.93D-01 RLast= 3.25D-02 DXMaxT set to 1.13D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01116 0.01621 0.01949 0.02094 Eigenvalues --- 0.02432 0.02620 0.04289 0.04559 0.06429 Eigenvalues --- 0.06567 0.09494 0.09905 0.10141 0.12514 Eigenvalues --- 0.15645 0.15992 0.16000 0.16057 0.20660 Eigenvalues --- 0.21072 0.21999 0.26919 0.33593 0.33719 Eigenvalues --- 0.33721 0.33765 0.33932 0.36182 0.37230 Eigenvalues --- 0.37231 0.39380 0.40279 0.49553 0.56088 Eigenvalues --- 0.66505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.09353653D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36180 -0.55181 0.12098 0.09283 -0.02379 Iteration 1 RMS(Cart)= 0.00066316 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53653 0.00001 -0.00002 0.00003 0.00001 2.53654 R2 2.83810 -0.00002 -0.00005 -0.00002 -0.00007 2.83803 R3 2.05380 0.00002 0.00003 0.00005 0.00008 2.05388 R4 2.76792 0.00000 -0.00004 0.00004 -0.00001 2.76791 R5 2.05447 0.00000 0.00000 0.00000 0.00001 2.05448 R6 2.53652 0.00001 -0.00002 0.00004 0.00002 2.53654 R7 2.05447 0.00000 0.00000 0.00000 0.00001 2.05448 R8 2.83810 -0.00002 -0.00005 -0.00003 -0.00008 2.83803 R9 2.05379 0.00002 0.00003 0.00005 0.00008 2.05388 R10 2.91113 0.00003 0.00012 0.00002 0.00014 2.91128 R11 2.09251 -0.00001 0.00000 -0.00002 -0.00002 2.09249 R12 2.10158 -0.00002 -0.00002 -0.00004 -0.00006 2.10152 R13 2.09254 -0.00001 0.00000 -0.00003 -0.00004 2.09250 R14 2.10154 -0.00002 -0.00001 -0.00003 -0.00004 2.10150 A1 2.12756 0.00001 0.00016 -0.00003 0.00015 2.12771 A2 2.13637 -0.00001 -0.00010 -0.00001 -0.00012 2.13626 A3 2.01882 0.00000 -0.00007 0.00004 -0.00004 2.01878 A4 2.10498 0.00000 0.00000 0.00001 0.00002 2.10500 A5 2.13636 0.00000 0.00000 -0.00004 -0.00004 2.13632 A6 2.04184 0.00000 -0.00001 0.00002 0.00001 2.04185 A7 2.10499 0.00000 0.00000 0.00001 0.00002 2.10501 A8 2.04183 0.00001 0.00000 0.00003 0.00002 2.04185 A9 2.13637 0.00000 0.00000 -0.00003 -0.00004 2.13633 A10 2.12752 0.00001 0.00017 -0.00002 0.00017 2.12769 A11 2.13639 -0.00001 -0.00010 -0.00001 -0.00012 2.13627 A12 2.01885 0.00000 -0.00008 0.00003 -0.00006 2.01879 A13 1.97853 0.00000 0.00012 0.00002 0.00016 1.97868 A14 1.92575 0.00001 0.00002 0.00000 0.00001 1.92576 A15 1.88458 0.00000 -0.00007 0.00002 -0.00007 1.88451 A16 1.90985 -0.00001 -0.00007 -0.00008 -0.00016 1.90969 A17 1.91231 0.00000 -0.00005 -0.00002 -0.00008 1.91223 A18 1.84811 0.00001 0.00006 0.00008 0.00014 1.84825 A19 1.97852 0.00000 0.00012 0.00002 0.00016 1.97868 A20 1.92568 0.00001 0.00003 0.00002 0.00004 1.92573 A21 1.88464 0.00000 -0.00009 0.00000 -0.00010 1.88454 A22 1.90980 -0.00001 -0.00006 -0.00007 -0.00013 1.90967 A23 1.91238 0.00000 -0.00006 -0.00004 -0.00011 1.91226 A24 1.84811 0.00001 0.00006 0.00008 0.00014 1.84825 D1 -0.02686 -0.00001 -0.00020 -0.00015 -0.00035 -0.02722 D2 3.11714 0.00000 -0.00017 -0.00003 -0.00019 3.11695 D3 -3.13556 0.00000 0.00019 -0.00016 0.00004 -3.13552 D4 0.00845 0.00000 0.00023 -0.00003 0.00020 0.00864 D5 0.40905 0.00000 -0.00079 0.00008 -0.00070 0.40835 D6 2.55788 0.00000 -0.00075 0.00002 -0.00073 2.55716 D7 -1.71307 0.00001 -0.00071 0.00013 -0.00059 -1.71366 D8 -2.76335 -0.00001 -0.00116 0.00009 -0.00107 -2.76442 D9 -0.61453 -0.00001 -0.00112 0.00003 -0.00109 -0.61562 D10 1.39771 0.00000 -0.00108 0.00013 -0.00096 1.39675 D11 -0.18668 0.00001 0.00070 0.00015 0.00085 -0.18583 D12 2.95250 0.00000 0.00070 0.00006 0.00076 2.95326 D13 2.95262 0.00000 0.00067 0.00003 0.00069 2.95332 D14 -0.19138 0.00000 0.00067 -0.00006 0.00061 -0.19077 D15 -0.02719 -0.00001 -0.00013 -0.00007 -0.00019 -0.02739 D16 -3.13591 0.00000 0.00026 -0.00006 0.00020 -3.13571 D17 3.11695 0.00000 -0.00012 0.00002 -0.00010 3.11684 D18 0.00823 0.00000 0.00026 0.00003 0.00029 0.00852 D19 0.40937 0.00000 -0.00086 0.00000 -0.00086 0.40852 D20 2.55833 -0.00001 -0.00085 -0.00010 -0.00094 2.55738 D21 -1.71263 0.00000 -0.00081 0.00000 -0.00081 -1.71343 D22 -2.76301 -0.00001 -0.00122 -0.00001 -0.00123 -2.76424 D23 -0.61406 -0.00001 -0.00121 -0.00010 -0.00131 -0.61538 D24 1.39817 0.00000 -0.00118 0.00000 -0.00118 1.39699 D25 -0.57073 0.00000 0.00128 -0.00001 0.00127 -0.56946 D26 -2.72827 0.00000 0.00120 0.00000 0.00120 -2.72708 D27 1.53579 0.00000 0.00120 -0.00003 0.00117 1.53696 D28 -2.72841 0.00000 0.00123 0.00004 0.00126 -2.72714 D29 1.39723 0.00000 0.00115 0.00005 0.00119 1.39842 D30 -0.62189 0.00000 0.00114 0.00002 0.00116 -0.62073 D31 1.53567 0.00000 0.00122 0.00000 0.00123 1.53690 D32 -0.62188 0.00000 0.00114 0.00001 0.00116 -0.62072 D33 -2.64100 -0.00001 0.00114 -0.00002 0.00112 -2.63987 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-2.267089D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398805 0.434707 -0.198658 2 6 0 -0.057386 0.457549 -0.156376 3 6 0 0.657879 1.696670 0.157257 4 6 0 0.007001 2.869869 0.198251 5 6 0 -1.460034 2.974774 -0.105495 6 6 0 -2.223393 1.653018 0.103391 7 1 0 -1.959070 -0.469255 -0.422790 8 1 0 0.546748 -0.424993 -0.351583 9 1 0 1.724043 1.614762 0.353603 10 1 0 0.509538 3.807120 0.422509 11 1 0 -1.924618 3.769416 0.509981 12 1 0 -3.143146 1.657734 -0.513180 13 1 0 -1.569030 3.304789 -1.161868 14 1 0 -2.564943 1.583115 1.159397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439093 1.464715 0.000000 4 C 2.839691 2.439097 1.342281 0.000000 5 C 2.542513 2.882088 2.487598 1.501819 0.000000 6 C 1.501819 2.487611 2.882106 2.542516 1.540581 7 H 1.086866 2.132216 3.446173 3.924395 3.494431 8 H 2.132521 1.087183 2.184656 3.383750 3.955522 9 H 3.383741 2.184653 1.087183 2.132524 3.492671 10 H 3.924384 3.446176 2.132220 1.086864 2.202454 11 H 3.449484 3.859929 3.330162 2.153489 1.107297 12 H 2.153472 3.330114 3.859895 3.449468 2.175699 13 H 3.032181 3.376812 3.047173 2.126724 1.112076 14 H 2.126742 3.047293 3.376945 3.032233 2.181167 6 7 8 9 10 6 C 0.000000 7 H 2.202447 0.000000 8 H 3.492680 2.507221 0.000000 9 H 3.955544 4.302468 2.458437 0.000000 10 H 3.494410 5.009584 4.302486 2.507230 0.000000 11 H 2.175712 4.340228 4.943988 4.240250 2.436019 12 H 1.107306 2.436038 4.240186 4.943954 4.340215 13 H 2.181151 3.865459 4.363984 3.999647 2.661396 14 H 1.112066 2.661319 3.999772 4.364139 3.865441 11 12 13 14 11 H 0.000000 12 H 2.644026 0.000000 13 H 1.771271 2.368845 0.000000 14 H 2.368897 1.771270 3.056840 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.120855 -1.419016 0.048731 2 6 0 -1.271185 -0.728036 0.080355 3 6 0 -1.271304 0.727839 -0.080319 4 6 0 -0.121076 1.418999 -0.048800 5 6 0 1.202074 0.747961 0.184524 6 6 0 1.202208 -0.747770 -0.184499 7 1 0 -0.087458 -2.499733 0.159250 8 1 0 -2.235517 -1.208409 0.226206 9 1 0 -2.235719 1.208054 -0.226139 10 1 0 -0.087834 2.499701 -0.159489 11 1 0 2.001343 1.266419 -0.379813 12 1 0 2.001488 -1.266091 0.379965 13 1 0 1.462116 0.866356 1.259267 14 1 0 1.462406 -0.866162 -1.259195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833253 5.0087148 2.6462613 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9111590752 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000003 0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.310461611816E-01 A.U. after 8 cycles NFock= 7 Conv=0.65D-08 -V/T= 1.0016 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 -0.000000614 0.000008941 -0.000000819 2 6 0.000001168 0.000005695 -0.000000725 3 6 -0.000003884 -0.000002493 0.000001358 4 6 -0.000008506 -0.000006688 0.000002269 5 6 0.000011318 0.000014749 -0.000016767 6 6 -0.000008752 -0.000016825 0.000010982 7 1 0.000000689 -0.000002423 -0.000001444 8 1 -0.000001788 -0.000000194 0.000001500 9 1 -0.000001204 0.000001813 -0.000000415 10 1 0.000003231 0.000001333 -0.000001574 11 1 -0.000000662 -0.000002309 0.000004401 12 1 0.000002557 0.000001435 -0.000001605 13 1 0.000001507 -0.000003725 0.000005587 14 1 0.000004941 0.000000691 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016825 RMS 0.000006011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009760 RMS 0.000002520 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 16 17 18 19 DE= -3.57D-08 DEPred=-2.27D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 5.22D-03 DXMaxT set to 1.13D+00 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.01093 0.01518 0.01917 0.01950 Eigenvalues --- 0.02417 0.02619 0.04285 0.04554 0.06037 Eigenvalues --- 0.06429 0.09460 0.09759 0.09906 0.12513 Eigenvalues --- 0.15420 0.15992 0.16000 0.16052 0.20497 Eigenvalues --- 0.21076 0.21995 0.26811 0.32872 0.33663 Eigenvalues --- 0.33719 0.33722 0.33932 0.36151 0.37125 Eigenvalues --- 0.37230 0.37574 0.40478 0.49535 0.56099 Eigenvalues --- 0.66522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-9.83769041D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08409 -0.05697 -0.04391 0.01726 -0.00046 Iteration 1 RMS(Cart)= 0.00012851 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 0.00000 0.00000 -0.00001 0.00000 2.53654 R2 2.83803 -0.00001 -0.00001 -0.00001 -0.00002 2.83801 R3 2.05388 0.00000 0.00000 0.00000 0.00001 2.05389 R4 2.76791 -0.00001 0.00001 -0.00002 -0.00001 2.76790 R5 2.05448 0.00000 0.00000 0.00000 0.00000 2.05447 R6 2.53654 -0.00001 0.00000 -0.00001 -0.00001 2.53654 R7 2.05448 0.00000 0.00000 0.00000 -0.00001 2.05447 R8 2.83803 -0.00001 -0.00001 -0.00001 -0.00002 2.83801 R9 2.05388 0.00000 0.00001 0.00000 0.00001 2.05388 R10 2.91128 0.00001 0.00001 0.00002 0.00003 2.91131 R11 2.09249 0.00000 0.00000 0.00000 0.00000 2.09248 R12 2.10152 -0.00001 -0.00001 -0.00001 -0.00002 2.10150 R13 2.09250 0.00000 -0.00001 -0.00001 -0.00001 2.09249 R14 2.10150 0.00000 -0.00001 -0.00001 -0.00001 2.10149 A1 2.12771 0.00000 -0.00002 -0.00001 -0.00002 2.12769 A2 2.13626 0.00000 0.00000 -0.00001 -0.00001 2.13625 A3 2.01878 0.00000 0.00001 0.00002 0.00003 2.01881 A4 2.10500 0.00000 -0.00001 0.00000 -0.00001 2.10500 A5 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13632 A6 2.04185 0.00000 0.00001 0.00001 0.00001 2.04187 A7 2.10501 0.00000 -0.00001 0.00000 -0.00001 2.10500 A8 2.04185 0.00000 0.00001 0.00001 0.00002 2.04187 A9 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13632 A10 2.12769 0.00000 -0.00001 0.00000 -0.00001 2.12768 A11 2.13627 0.00000 0.00000 -0.00001 -0.00002 2.13625 A12 2.01879 0.00000 0.00001 0.00001 0.00003 2.01882 A13 1.97868 0.00000 -0.00004 -0.00001 -0.00005 1.97863 A14 1.92576 0.00000 0.00003 -0.00002 0.00002 1.92578 A15 1.88451 0.00000 -0.00001 0.00002 0.00001 1.88452 A16 1.90969 0.00000 0.00000 -0.00002 -0.00003 1.90967 A17 1.91223 0.00000 0.00000 0.00000 0.00001 1.91224 A18 1.84825 0.00000 0.00002 0.00003 0.00005 1.84830 A19 1.97868 0.00000 -0.00004 -0.00001 -0.00005 1.97863 A20 1.92573 0.00000 0.00004 -0.00001 0.00003 1.92576 A21 1.88454 0.00000 -0.00001 0.00001 0.00000 1.88454 A22 1.90967 0.00000 0.00000 -0.00001 -0.00002 1.90965 A23 1.91226 0.00000 0.00000 -0.00001 -0.00001 1.91225 A24 1.84825 0.00000 0.00002 0.00003 0.00005 1.84830 D1 -0.02722 0.00000 -0.00006 0.00000 -0.00006 -0.02728 D2 3.11695 0.00000 -0.00004 -0.00003 -0.00007 3.11688 D3 -3.13552 0.00000 0.00003 -0.00003 0.00000 -3.13552 D4 0.00864 0.00000 0.00005 -0.00006 -0.00001 0.00864 D5 0.40835 0.00000 0.00021 0.00003 0.00024 0.40860 D6 2.55716 0.00000 0.00021 0.00001 0.00021 2.55737 D7 -1.71366 0.00000 0.00024 0.00004 0.00029 -1.71337 D8 -2.76442 0.00000 0.00012 0.00006 0.00019 -2.76423 D9 -0.61562 0.00000 0.00012 0.00003 0.00015 -0.61546 D10 1.39675 0.00000 0.00016 0.00007 0.00023 1.39698 D11 -0.18583 0.00000 -0.00003 -0.00005 -0.00008 -0.18592 D12 2.95326 0.00000 -0.00004 -0.00001 -0.00005 2.95321 D13 2.95332 0.00000 -0.00005 -0.00003 -0.00008 2.95324 D14 -0.19077 0.00000 -0.00007 0.00002 -0.00004 -0.19082 D15 -0.02739 0.00000 -0.00005 0.00006 0.00001 -0.02737 D16 -3.13571 0.00000 0.00004 0.00003 0.00008 -3.13563 D17 3.11684 0.00000 -0.00003 0.00001 -0.00002 3.11682 D18 0.00852 0.00000 0.00006 -0.00002 0.00004 0.00857 D19 0.40852 0.00000 0.00019 -0.00002 0.00017 0.40869 D20 2.55738 0.00000 0.00018 -0.00007 0.00011 2.55750 D21 -1.71343 0.00000 0.00022 -0.00003 0.00019 -1.71325 D22 -2.76424 0.00000 0.00011 0.00000 0.00011 -2.76413 D23 -0.61538 0.00000 0.00010 -0.00005 0.00005 -0.61533 D24 1.39699 0.00000 0.00014 -0.00001 0.00012 1.39712 D25 -0.56946 0.00000 -0.00026 -0.00003 -0.00028 -0.56974 D26 -2.72708 0.00000 -0.00028 0.00000 -0.00028 -2.72736 D27 1.53696 0.00000 -0.00030 -0.00002 -0.00032 1.53663 D28 -2.72714 0.00000 -0.00027 0.00002 -0.00025 -2.72739 D29 1.39842 0.00000 -0.00029 0.00004 -0.00024 1.39818 D30 -0.62073 0.00000 -0.00031 0.00002 -0.00029 -0.62102 D31 1.53690 0.00000 -0.00029 0.00000 -0.00030 1.53660 D32 -0.62072 0.00000 -0.00031 0.00002 -0.00029 -0.62102 D33 -2.63987 0.00000 -0.00033 0.00000 -0.00034 -2.64021 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.139325D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4647 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5018 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5406 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.3986 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.6675 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6078 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.4023 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9897 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.608 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.9894 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.4025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9075 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.3991 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.6682 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.3702 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.338 -DE/DX = 0.0 ! ! A15 A(4,5,13) 107.9744 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.4174 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.5627 -DE/DX = 0.0 ! ! A18 A(11,5,13) 105.897 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.37 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.3361 -DE/DX = 0.0 ! ! A21 A(1,6,14) 107.9763 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.4158 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.5645 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5594 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.5881 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6522 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4953 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 23.3969 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 146.5143 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -98.1854 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -158.3897 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -35.2723 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 80.028 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -10.6475 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.2093 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 169.2127 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -10.9305 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.5691 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.6628 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 178.582 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.4884 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 23.4063 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 146.5273 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -98.1724 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -158.3795 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.2584 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0418 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -32.6275 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -156.25 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 88.0612 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -156.2539 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 80.1236 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -35.5651 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 88.0576 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -35.5649 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -151.2536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398805 0.434707 -0.198658 2 6 0 -0.057386 0.457549 -0.156376 3 6 0 0.657879 1.696670 0.157257 4 6 0 0.007001 2.869869 0.198251 5 6 0 -1.460034 2.974774 -0.105495 6 6 0 -2.223393 1.653018 0.103391 7 1 0 -1.959070 -0.469255 -0.422790 8 1 0 0.546748 -0.424993 -0.351583 9 1 0 1.724043 1.614762 0.353603 10 1 0 0.509538 3.807120 0.422509 11 1 0 -1.924618 3.769416 0.509981 12 1 0 -3.143146 1.657734 -0.513180 13 1 0 -1.569030 3.304789 -1.161868 14 1 0 -2.564943 1.583115 1.159397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439093 1.464715 0.000000 4 C 2.839691 2.439097 1.342281 0.000000 5 C 2.542513 2.882088 2.487598 1.501819 0.000000 6 C 1.501819 2.487611 2.882106 2.542516 1.540581 7 H 1.086866 2.132216 3.446173 3.924395 3.494431 8 H 2.132521 1.087183 2.184656 3.383750 3.955522 9 H 3.383741 2.184653 1.087183 2.132524 3.492671 10 H 3.924384 3.446176 2.132220 1.086864 2.202454 11 H 3.449484 3.859929 3.330162 2.153489 1.107297 12 H 2.153472 3.330114 3.859895 3.449468 2.175699 13 H 3.032181 3.376812 3.047173 2.126724 1.112076 14 H 2.126742 3.047293 3.376945 3.032233 2.181167 6 7 8 9 10 6 C 0.000000 7 H 2.202447 0.000000 8 H 3.492680 2.507221 0.000000 9 H 3.955544 4.302468 2.458437 0.000000 10 H 3.494410 5.009584 4.302486 2.507230 0.000000 11 H 2.175712 4.340228 4.943988 4.240250 2.436019 12 H 1.107306 2.436038 4.240186 4.943954 4.340215 13 H 2.181151 3.865459 4.363984 3.999647 2.661396 14 H 1.112066 2.661319 3.999772 4.364139 3.865441 11 12 13 14 11 H 0.000000 12 H 2.644026 0.000000 13 H 1.771271 2.368845 0.000000 14 H 2.368897 1.771270 3.056840 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.120855 -1.419016 0.048731 2 6 0 -1.271185 -0.728036 0.080355 3 6 0 -1.271304 0.727839 -0.080319 4 6 0 -0.121076 1.418999 -0.048800 5 6 0 1.202074 0.747961 0.184524 6 6 0 1.202208 -0.747770 -0.184499 7 1 0 -0.087458 -2.499733 0.159250 8 1 0 -2.235517 -1.208409 0.226206 9 1 0 -2.235719 1.208054 -0.226139 10 1 0 -0.087834 2.499701 -0.159489 11 1 0 2.001343 1.266419 -0.379813 12 1 0 2.001488 -1.266091 0.379965 13 1 0 1.462116 0.866356 1.259267 14 1 0 1.462406 -0.866162 -1.259195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833253 5.0087148 2.6462613 ********************************************************************** 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14676 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166902 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257076 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866055 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866054 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856216 0.000000 14 H 0.000000 0.856218 Mulliken charges: 1 1 C -0.130149 2 C -0.166899 3 C -0.166902 4 C -0.130147 5 C -0.257079 6 C -0.257076 7 H 0.133945 8 H 0.141443 9 H 0.141443 10 H 0.133946 11 H 0.134954 12 H 0.134956 13 H 0.143784 14 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003796 2 C -0.025456 3 C -0.025458 4 C 0.003799 5 C 0.021658 6 C 0.021662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7504 Y= 0.0000 Z= 0.0000 Tot= 0.7504 N-N= 1.329111590752D+02 E-N=-2.262868523908D+02 KE=-1.967727434677D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H8|TW2115|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.3988052591,0.4347068072,-0.1986584984|C,-0.0573862 783,0.4575493899,-0.1563756361|C,0.6578787102,1.696669822,0.1572571893 |C,0.0070013488,2.8698690082,0.1982510398|C,-1.4600343434,2.9747740395 ,-0.1054953081|C,-2.2233933603,1.6530180142,0.1033910939|H,-1.95907030 76,-0.4692545653,-0.4227900752|H,0.5467480599,-0.4249932825,-0.3515830 357|H,1.7240431671,1.6147618535,0.3536026916|H,0.5095376814,3.80711955 55,0.4225093941|H,-1.924617994,3.7694164002,0.5099812747|H,-3.14314556 72,1.6577335059,-0.5131797211|H,-1.5690303505,3.3047892246,-1.16186751 46|H,-2.564942787,1.5831148171,1.1593969659||Version=EM64W-G09RevD.01| State=1-A|HF=0.0310462|RMSD=6.478e-009|RMSF=6.011e-006|Dipole=-0.25567 88,0.1476144,-0.0001942|PG=C01 [X(C6H8)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 8 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:12:03 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3988052591,0.4347068072,-0.1986584984 C,0,-0.0573862783,0.4575493899,-0.1563756361 C,0,0.6578787102,1.696669822,0.1572571893 C,0,0.0070013488,2.8698690082,0.1982510398 C,0,-1.4600343434,2.9747740395,-0.1054953081 C,0,-2.2233933603,1.6530180142,0.1033910939 H,0,-1.9590703076,-0.4692545653,-0.4227900752 H,0,0.5467480599,-0.4249932825,-0.3515830357 H,0,1.7240431671,1.6147618535,0.3536026916 H,0,0.5095376814,3.8071195555,0.4225093941 H,0,-1.924617994,3.7694164002,0.5099812747 H,0,-3.1431455672,1.6577335059,-0.5131797211 H,0,-1.5690303505,3.3047892246,-1.1618675146 H,0,-2.564942787,1.5831148171,1.1593969659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5018 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0869 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4647 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0872 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3423 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5018 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5406 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.1073 calculate D2E/DX2 analytically ! ! R12 R(5,13) 1.1121 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.1073 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9087 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.3986 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.6675 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.6078 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.4023 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9897 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.608 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.9894 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.4025 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9075 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.3991 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 115.6682 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 113.3702 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 110.338 calculate D2E/DX2 analytically ! ! A15 A(4,5,13) 107.9744 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 109.4174 calculate D2E/DX2 analytically ! ! A17 A(6,5,13) 109.5627 calculate D2E/DX2 analytically ! ! A18 A(11,5,13) 105.897 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 113.37 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 110.3361 calculate D2E/DX2 analytically ! ! A21 A(1,6,14) 107.9763 calculate D2E/DX2 analytically ! ! A22 A(5,6,12) 109.4158 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 109.5645 calculate D2E/DX2 analytically ! ! A24 A(12,6,14) 105.897 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.5594 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 178.5881 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.6522 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4953 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 23.3969 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 146.5143 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,14) -98.1854 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -158.3897 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -35.2723 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,14) 80.028 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -10.6475 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.2093 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 169.2127 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -10.9305 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -1.5691 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -179.6628 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,5) 178.582 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,10) 0.4884 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 23.4063 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 146.5273 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -98.1724 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -158.3795 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -35.2584 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 80.0418 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -32.6275 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,12) -156.25 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,14) 88.0612 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -156.2539 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 80.1236 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,14) -35.5651 calculate D2E/DX2 analytically ! ! D31 D(13,5,6,1) 88.0576 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,12) -35.5649 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -151.2536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398805 0.434707 -0.198658 2 6 0 -0.057386 0.457549 -0.156376 3 6 0 0.657879 1.696670 0.157257 4 6 0 0.007001 2.869869 0.198251 5 6 0 -1.460034 2.974774 -0.105495 6 6 0 -2.223393 1.653018 0.103391 7 1 0 -1.959070 -0.469255 -0.422790 8 1 0 0.546748 -0.424993 -0.351583 9 1 0 1.724043 1.614762 0.353603 10 1 0 0.509538 3.807120 0.422509 11 1 0 -1.924618 3.769416 0.509981 12 1 0 -3.143146 1.657734 -0.513180 13 1 0 -1.569030 3.304789 -1.161868 14 1 0 -2.564943 1.583115 1.159397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342280 0.000000 3 C 2.439093 1.464715 0.000000 4 C 2.839691 2.439097 1.342281 0.000000 5 C 2.542513 2.882088 2.487598 1.501819 0.000000 6 C 1.501819 2.487611 2.882106 2.542516 1.540581 7 H 1.086866 2.132216 3.446173 3.924395 3.494431 8 H 2.132521 1.087183 2.184656 3.383750 3.955522 9 H 3.383741 2.184653 1.087183 2.132524 3.492671 10 H 3.924384 3.446176 2.132220 1.086864 2.202454 11 H 3.449484 3.859929 3.330162 2.153489 1.107297 12 H 2.153472 3.330114 3.859895 3.449468 2.175699 13 H 3.032181 3.376812 3.047173 2.126724 1.112076 14 H 2.126742 3.047293 3.376945 3.032233 2.181167 6 7 8 9 10 6 C 0.000000 7 H 2.202447 0.000000 8 H 3.492680 2.507221 0.000000 9 H 3.955544 4.302468 2.458437 0.000000 10 H 3.494410 5.009584 4.302486 2.507230 0.000000 11 H 2.175712 4.340228 4.943988 4.240250 2.436019 12 H 1.107306 2.436038 4.240186 4.943954 4.340215 13 H 2.181151 3.865459 4.363984 3.999647 2.661396 14 H 1.112066 2.661319 3.999772 4.364139 3.865441 11 12 13 14 11 H 0.000000 12 H 2.644026 0.000000 13 H 1.771271 2.368845 0.000000 14 H 2.368897 1.771270 3.056840 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -0.120855 -1.419016 0.048731 2 6 0 -1.271185 -0.728036 0.080355 3 6 0 -1.271304 0.727839 -0.080319 4 6 0 -0.121076 1.418999 -0.048800 5 6 0 1.202074 0.747961 0.184524 6 6 0 1.202208 -0.747770 -0.184499 7 1 0 -0.087458 -2.499733 0.159250 8 1 0 -2.235517 -1.208409 0.226206 9 1 0 -2.235719 1.208054 -0.226139 10 1 0 -0.087834 2.499701 -0.159489 11 1 0 2.001343 1.266419 -0.379813 12 1 0 2.001488 -1.266091 0.379965 13 1 0 1.462116 0.866356 1.259267 14 1 0 1.462406 -0.866162 -1.259195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0833253 5.0087148 2.6462613 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.9111590752 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 2\Reactants\Hexadiene\hexadiene 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=893460. 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) = 0.310461611813E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=2.98D-01 Max=3.19D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.16D-02 Max=2.12D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.19D-03 Max=4.85D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.02D-03 Max=6.80D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.36D-05 Max=4.05D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.32D-05 Max=6.01D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=1.67D-06 Max=6.21D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 27 RMS=2.15D-07 Max=1.13D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.12D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.12D-09 Max=1.18D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.26 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) Virtual (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 -- -1.07516 -0.95092 -0.94715 -0.79634 -0.75834 Alpha occ. eigenvalues -- -0.63244 -0.60667 -0.55675 -0.53173 -0.51211 Alpha occ. eigenvalues -- -0.48649 -0.46496 -0.42932 -0.41362 -0.41196 Alpha occ. eigenvalues -- -0.32409 Alpha virt. eigenvalues -- 0.02134 0.07994 0.14676 0.15498 0.17006 Alpha virt. eigenvalues -- 0.18074 0.20113 0.21097 0.21259 0.22117 Alpha virt. eigenvalues -- 0.22421 0.22950 0.23262 0.23621 0.24156 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166902 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.257079 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.257076 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.866055 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858557 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858557 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866054 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865046 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.856216 0.000000 14 H 0.000000 0.856218 Mulliken charges: 1 1 C -0.130149 2 C -0.166899 3 C -0.166902 4 C -0.130147 5 C -0.257079 6 C -0.257076 7 H 0.133945 8 H 0.141443 9 H 0.141443 10 H 0.133946 11 H 0.134954 12 H 0.134956 13 H 0.143784 14 H 0.143782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003796 2 C -0.025456 3 C -0.025458 4 C 0.003799 5 C 0.021659 6 C 0.021662 APT charges: 1 1 C -0.114418 2 C -0.193151 3 C -0.193154 4 C -0.114420 5 C -0.292202 6 C -0.292207 7 H 0.156618 8 H 0.161460 9 H 0.161460 10 H 0.156620 11 H 0.140280 12 H 0.140281 13 H 0.141416 14 H 0.141420 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042200 2 C -0.031692 3 C -0.031694 4 C 0.042200 5 C -0.010507 6 C -0.010506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7504 Y= 0.0000 Z= 0.0000 Tot= 0.7504 N-N= 1.329111590752D+02 E-N=-2.262868523876D+02 KE=-1.967727434763D+01 Exact polarizability: 58.334 0.000 57.145 -0.001 -0.106 20.316 Approx polarizability: 45.762 0.000 38.548 -0.001 -0.675 13.666 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 --- -1.0363 -0.3657 -0.1581 0.0323 0.7910 1.7043 Low frequencies --- 120.2011 268.2510 437.7865 Diagonal vibrational polarizability: 2.9428744 2.0001120 7.3823924 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 -- 120.2011 268.2510 437.7865 Red. masses -- 1.7159 2.1101 1.9536 Frc consts -- 0.0146 0.0895 0.2206 IR Inten -- 0.4875 0.3589 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 0.01 0.00 0.18 -0.02 -0.01 -0.12 2 6 0.02 0.01 0.08 -0.01 -0.01 -0.12 0.01 0.02 0.17 3 6 0.02 -0.01 -0.08 0.01 -0.01 -0.12 0.01 -0.02 -0.17 4 6 0.02 0.00 -0.06 -0.01 0.00 0.18 -0.02 0.01 0.12 5 6 -0.03 -0.04 0.14 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 -0.03 0.04 -0.14 -0.03 0.00 -0.05 0.00 -0.01 0.00 7 1 0.05 0.02 0.17 0.04 0.04 0.49 -0.03 -0.02 -0.21 8 1 0.03 0.03 0.23 -0.03 0.00 -0.18 0.04 0.08 0.55 9 1 0.03 -0.03 -0.23 0.03 0.00 -0.18 0.04 -0.08 -0.55 10 1 0.05 -0.02 -0.17 -0.04 0.04 0.49 -0.03 0.02 0.21 11 1 0.12 0.04 0.42 -0.10 0.00 -0.26 -0.12 0.01 -0.18 12 1 0.12 -0.04 -0.42 0.10 0.00 -0.26 -0.12 -0.01 0.18 13 1 -0.28 -0.25 0.22 0.29 0.03 -0.12 0.21 0.04 -0.07 14 1 -0.28 0.25 -0.22 -0.29 0.03 -0.12 0.21 -0.04 0.07 4 5 6 A A A Frequencies -- 493.9365 550.5400 711.6061 Red. masses -- 3.7281 5.9372 1.3250 Frc consts -- 0.5359 1.0603 0.3953 IR Inten -- 7.3167 0.5001 88.5260 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.03 0.00 0.37 -0.01 0.03 -0.03 0.01 2 6 0.15 0.14 -0.02 -0.22 0.03 0.01 0.07 0.05 0.02 3 6 -0.15 0.14 -0.02 -0.22 -0.03 -0.01 -0.07 0.05 0.02 4 6 -0.11 0.05 0.03 0.00 -0.37 0.01 -0.03 -0.03 0.01 5 6 -0.17 -0.17 -0.06 0.19 -0.05 0.04 -0.01 -0.03 0.06 6 6 0.17 -0.17 -0.06 0.19 0.05 -0.04 0.01 -0.03 0.06 7 1 -0.05 0.06 0.26 0.06 0.36 0.12 -0.08 -0.07 -0.36 8 1 0.20 0.06 0.10 -0.09 -0.19 0.07 0.06 -0.01 -0.26 9 1 -0.20 0.06 0.10 -0.09 0.19 -0.07 -0.06 -0.01 -0.26 10 1 0.05 0.06 0.26 0.06 -0.36 -0.12 0.08 -0.07 -0.36 11 1 -0.13 -0.05 0.12 0.05 0.15 0.02 -0.19 -0.10 -0.30 12 1 0.13 -0.05 0.12 0.05 -0.15 -0.02 0.19 -0.10 -0.30 13 1 -0.34 -0.31 0.02 0.23 -0.01 0.02 0.30 0.19 -0.07 14 1 0.34 -0.31 0.02 0.23 0.01 -0.02 -0.30 0.19 -0.07 7 8 9 A A A Frequencies -- 794.9275 824.6419 897.4978 Red. masses -- 1.4095 1.2475 3.1173 Frc consts -- 0.5248 0.4998 1.4794 IR Inten -- 37.9246 1.2197 2.3204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 0.00 -0.02 -0.05 0.01 0.18 -0.05 2 6 -0.05 -0.03 0.05 0.01 -0.01 -0.06 -0.15 -0.09 0.00 3 6 0.05 -0.03 0.05 0.01 0.01 0.06 0.15 -0.09 0.00 4 6 0.00 0.06 0.06 0.00 0.02 0.05 -0.01 0.18 -0.05 5 6 -0.03 -0.01 -0.06 -0.02 0.00 0.06 -0.13 -0.09 0.06 6 6 0.03 -0.01 -0.06 -0.02 0.00 -0.06 0.13 -0.09 0.06 7 1 0.01 0.02 -0.27 0.07 0.05 0.60 0.04 0.17 0.05 8 1 -0.10 -0.10 -0.54 0.02 0.02 0.16 -0.11 -0.09 0.19 9 1 0.10 -0.10 -0.54 0.02 -0.02 -0.16 0.11 -0.09 0.19 10 1 -0.01 0.02 -0.27 0.07 -0.05 -0.60 -0.04 0.17 0.05 11 1 0.02 0.09 0.11 -0.14 -0.01 -0.14 -0.26 -0.27 -0.34 12 1 -0.02 0.09 0.11 -0.14 0.01 0.14 0.26 -0.27 -0.34 13 1 -0.11 -0.26 0.01 0.22 0.01 -0.02 0.09 0.23 -0.06 14 1 0.11 -0.26 0.01 0.22 -0.01 0.02 -0.09 0.23 -0.06 10 11 12 A A A Frequencies -- 949.3560 952.7333 977.6707 Red. masses -- 1.3630 1.6762 2.3260 Frc consts -- 0.7238 0.8964 1.3099 IR Inten -- 0.9283 1.0223 6.0601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.09 -0.03 -0.03 0.00 -0.07 -0.08 -0.06 2 6 0.02 0.01 0.08 -0.03 -0.02 -0.12 -0.03 0.01 0.10 3 6 -0.02 0.01 0.08 -0.03 0.02 0.12 -0.03 -0.01 -0.10 4 6 0.01 -0.02 -0.09 -0.03 0.03 0.00 -0.07 0.08 0.06 5 6 0.00 0.00 0.01 0.07 0.06 -0.06 0.13 0.13 0.01 6 6 0.00 0.00 0.01 0.07 -0.06 0.06 0.13 -0.13 -0.01 7 1 0.03 0.04 0.50 -0.12 -0.04 -0.03 -0.26 -0.05 0.29 8 1 -0.03 -0.06 -0.43 0.02 0.07 0.57 -0.13 0.05 -0.39 9 1 0.03 -0.06 -0.43 0.02 -0.07 -0.57 -0.13 -0.05 0.39 10 1 -0.03 0.04 0.50 -0.12 0.04 0.03 -0.26 0.05 -0.29 11 1 0.03 -0.09 -0.04 0.19 0.09 0.19 0.12 0.24 0.17 12 1 -0.03 -0.09 -0.04 0.19 -0.09 -0.19 0.12 -0.24 -0.17 13 1 -0.04 0.17 0.00 -0.21 0.00 0.03 0.00 0.00 0.04 14 1 0.04 0.17 0.00 -0.21 0.00 -0.03 0.00 0.00 -0.04 13 14 15 A A A Frequencies -- 1034.1157 1045.0704 1076.0534 Red. masses -- 2.1963 1.7771 2.4791 Frc consts -- 1.3838 1.1435 1.6912 IR Inten -- 1.4526 13.8569 1.8399 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.13 0.06 0.11 -0.01 0.00 0.11 -0.02 2 6 0.01 0.00 0.05 0.05 -0.02 -0.01 0.12 0.18 -0.04 3 6 0.01 0.00 -0.05 -0.05 -0.02 -0.01 0.12 -0.18 0.04 4 6 0.02 -0.03 0.13 -0.06 0.11 -0.01 0.00 -0.11 0.02 5 6 -0.04 -0.06 -0.16 0.13 -0.03 0.01 -0.06 0.04 -0.01 6 6 -0.04 0.06 0.16 -0.13 -0.03 0.01 -0.06 -0.04 0.01 7 1 0.21 0.08 0.34 0.10 0.08 -0.03 -0.56 0.10 0.08 8 1 0.05 -0.11 -0.08 0.22 -0.35 0.02 0.08 0.23 -0.01 9 1 0.05 0.11 0.08 -0.22 -0.35 0.02 0.08 -0.23 0.01 10 1 0.21 -0.08 -0.34 -0.10 0.08 -0.03 -0.56 -0.10 -0.08 11 1 0.22 -0.14 0.16 0.34 -0.37 0.05 -0.09 0.08 -0.01 12 1 0.22 0.14 -0.16 -0.34 -0.37 0.05 -0.09 -0.08 0.01 13 1 -0.40 -0.09 -0.01 0.10 -0.08 0.01 -0.15 0.05 0.02 14 1 -0.40 0.09 0.01 -0.10 -0.08 0.01 -0.15 -0.05 -0.02 16 17 18 A A A Frequencies -- 1132.1637 1147.0209 1174.0550 Red. masses -- 1.1552 1.1383 1.2086 Frc consts -- 0.8724 0.8824 0.9815 IR Inten -- 5.2690 2.0201 0.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 -0.01 0.00 0.02 -0.04 -0.01 0.00 2 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.01 3 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 0.01 4 6 0.00 -0.02 0.06 -0.01 0.00 -0.02 -0.04 0.01 0.00 5 6 -0.02 0.00 -0.05 0.00 -0.04 -0.06 0.04 -0.07 0.00 6 6 0.02 0.00 -0.05 0.00 0.04 0.06 0.04 0.07 0.00 7 1 -0.04 -0.03 -0.11 0.09 0.00 -0.01 0.09 0.01 0.00 8 1 -0.05 0.08 -0.02 -0.05 0.13 -0.01 -0.28 0.57 -0.03 9 1 0.05 0.08 -0.02 -0.05 -0.13 0.01 -0.28 -0.57 0.03 10 1 0.04 -0.03 -0.11 0.09 0.00 0.01 0.09 -0.01 0.00 11 1 0.21 -0.29 0.02 -0.24 0.44 0.04 0.14 -0.22 0.01 12 1 -0.21 -0.29 0.02 -0.24 -0.44 -0.04 0.14 0.22 -0.01 13 1 -0.34 0.48 -0.01 0.11 -0.45 -0.03 0.05 0.03 -0.01 14 1 0.34 0.48 -0.01 0.11 0.45 0.03 0.05 -0.03 0.01 19 20 21 A A A Frequencies -- 1202.5811 1210.6580 1262.3991 Red. masses -- 1.0215 1.0491 1.1155 Frc consts -- 0.8704 0.9060 1.0474 IR Inten -- 1.1076 3.4202 16.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 2 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.00 5 6 0.00 -0.01 0.01 0.00 0.03 0.02 0.06 0.03 0.02 6 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 -0.06 0.03 0.02 7 1 0.57 0.01 -0.05 0.32 0.02 -0.02 -0.04 -0.01 0.00 8 1 -0.16 0.33 -0.03 -0.06 0.14 -0.01 0.01 -0.02 0.00 9 1 0.16 0.33 -0.03 -0.06 -0.14 0.01 -0.01 -0.02 0.00 10 1 -0.57 0.01 -0.05 0.32 -0.02 0.02 0.04 -0.01 0.00 11 1 0.05 -0.14 -0.04 -0.21 0.30 -0.02 -0.20 -0.10 -0.43 12 1 -0.05 -0.14 -0.04 -0.21 -0.30 0.02 0.20 -0.10 -0.43 13 1 0.03 -0.10 0.01 -0.28 0.39 0.05 -0.43 -0.21 0.16 14 1 -0.03 -0.10 0.01 -0.28 -0.39 -0.05 0.43 -0.21 0.16 22 23 24 A A A Frequencies -- 1266.2896 1301.6818 1311.5447 Red. masses -- 1.1002 2.5187 1.2959 Frc consts -- 1.0394 2.5144 1.3134 IR Inten -- 35.8903 11.1334 0.8653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.07 0.00 -0.08 -0.02 0.01 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 3 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.06 -0.01 4 6 0.00 0.00 0.00 0.04 -0.07 0.00 0.08 -0.02 0.01 5 6 -0.05 -0.03 -0.02 -0.10 0.23 0.00 0.01 -0.04 -0.01 6 6 -0.05 0.03 0.02 -0.10 -0.23 0.00 -0.01 -0.04 -0.01 7 1 0.00 0.00 0.00 0.41 0.06 -0.06 0.40 0.00 -0.05 8 1 0.02 -0.03 0.00 -0.12 0.24 -0.03 0.20 -0.41 0.03 9 1 0.02 0.03 0.00 -0.12 -0.24 0.03 -0.20 -0.41 0.03 10 1 0.00 0.00 0.00 0.41 -0.06 0.06 -0.40 0.00 -0.05 11 1 0.16 0.19 0.44 0.19 -0.17 0.08 -0.14 0.21 0.01 12 1 0.16 -0.19 -0.44 0.19 0.17 -0.08 0.14 0.21 0.01 13 1 0.36 0.30 -0.14 0.21 -0.27 -0.03 -0.11 0.18 0.01 14 1 0.36 -0.30 0.14 0.21 0.27 0.03 0.11 0.18 0.01 25 26 27 A A A Frequencies -- 1353.4323 1376.3334 1755.2398 Red. masses -- 1.9345 2.4280 9.2171 Frc consts -- 2.0878 2.7099 16.7309 IR Inten -- 16.8132 1.5730 4.8026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.01 -0.14 -0.04 0.02 0.39 -0.18 -0.02 2 6 -0.02 0.04 0.00 0.02 0.20 -0.02 -0.31 0.30 0.00 3 6 0.02 0.04 0.00 0.02 -0.20 0.02 -0.31 -0.30 0.00 4 6 0.08 -0.06 0.01 -0.14 0.04 -0.02 0.39 0.18 0.02 5 6 -0.14 0.11 0.00 0.04 0.00 0.01 -0.04 0.00 -0.01 6 6 0.14 0.11 0.00 0.04 0.00 -0.01 -0.04 0.00 0.01 7 1 0.04 -0.03 0.01 0.52 0.01 -0.06 0.00 -0.18 0.03 8 1 0.13 -0.26 0.02 0.23 -0.29 0.02 -0.22 0.04 0.02 9 1 -0.13 -0.26 0.02 0.23 0.29 -0.02 -0.22 -0.04 -0.02 10 1 -0.04 -0.03 0.01 0.52 -0.01 0.06 0.00 0.18 -0.03 11 1 0.20 -0.45 -0.09 0.08 -0.10 0.00 -0.10 0.14 -0.06 12 1 -0.20 -0.45 -0.09 0.08 0.10 0.00 -0.10 -0.14 0.06 13 1 0.14 -0.31 -0.01 0.06 -0.07 -0.01 -0.06 0.05 0.04 14 1 -0.14 -0.31 -0.01 0.06 0.07 0.01 -0.06 -0.05 -0.04 28 29 30 A A A Frequencies -- 1776.7660 2657.4203 2675.8897 Red. masses -- 9.0372 1.0776 1.0881 Frc consts -- 16.8091 4.4834 4.5904 IR Inten -- 3.3386 1.7784 78.8962 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.36 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.17 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.00 0.00 0.02 0.01 -0.05 -0.02 -0.01 0.06 6 6 -0.05 0.00 0.00 0.02 -0.01 0.05 0.02 -0.01 0.06 7 1 -0.05 -0.19 0.04 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 -0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.25 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.19 0.04 0.00 0.02 0.00 0.00 -0.03 0.00 11 1 0.08 -0.09 0.07 -0.32 -0.21 0.20 0.35 0.23 -0.22 12 1 -0.08 -0.09 0.07 -0.32 0.21 -0.20 -0.36 0.23 -0.22 13 1 0.05 -0.05 -0.03 0.15 0.07 0.53 -0.15 -0.07 -0.49 14 1 -0.05 -0.05 -0.03 0.15 -0.07 -0.53 0.15 -0.07 -0.49 31 32 33 A A A Frequencies -- 2737.0730 2738.0748 2748.4222 Red. masses -- 1.0521 1.0458 1.0692 Frc consts -- 4.6437 4.6194 4.7585 IR Inten -- 16.5856 55.0460 79.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 4 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 0.03 0.03 0.01 -0.04 -0.02 -0.01 0.00 0.00 0.00 6 6 -0.03 0.03 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 7 1 0.00 0.06 -0.01 0.00 0.08 -0.01 -0.02 0.57 -0.06 8 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.37 -0.18 0.06 9 1 0.00 0.00 0.00 0.03 -0.01 0.00 0.37 -0.18 0.06 10 1 0.00 0.06 0.00 0.00 -0.08 0.01 0.02 0.56 -0.06 11 1 -0.37 -0.24 0.27 0.39 0.26 -0.29 0.04 0.02 -0.03 12 1 0.37 -0.24 0.27 0.39 -0.25 0.28 -0.04 0.02 -0.03 13 1 -0.11 -0.04 -0.46 0.10 0.04 0.42 0.00 0.00 0.02 14 1 0.11 -0.04 -0.46 0.10 -0.04 -0.42 0.00 0.00 0.02 34 35 36 A A A Frequencies -- 2751.9891 2759.9898 2769.1934 Red. masses -- 1.0688 1.0740 1.0813 Frc consts -- 4.7693 4.8204 4.8856 IR Inten -- 70.0622 93.1868 68.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 2 6 0.03 0.00 0.00 -0.04 -0.02 0.01 -0.05 -0.02 0.01 3 6 0.03 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 4 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.60 -0.06 -0.02 0.41 -0.04 -0.01 0.34 -0.04 8 1 -0.31 -0.15 0.05 0.51 0.25 -0.08 0.54 0.27 -0.08 9 1 -0.31 0.15 -0.05 -0.51 0.25 -0.08 0.54 -0.27 0.08 10 1 -0.02 -0.61 0.06 0.02 0.41 -0.04 -0.01 -0.34 0.04 11 1 -0.04 -0.02 0.03 0.03 0.02 -0.02 -0.04 -0.03 0.03 12 1 -0.04 0.02 -0.03 -0.02 0.02 -0.02 -0.04 0.03 -0.03 13 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 14 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.03162 360.32021 681.99660 X 1.00000 0.00008 0.00000 Y -0.00008 1.00000 -0.00136 Z 0.00000 0.00136 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24396 0.24038 0.12700 Rotational constants (GHZ): 5.08333 5.00871 2.64626 Zero-point vibrational energy 300517.5 (Joules/Mol) 71.82541 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 172.94 385.95 629.88 710.66 792.10 (Kelvin) 1023.84 1143.72 1186.47 1291.30 1365.91 1370.77 1406.65 1487.86 1503.62 1548.20 1628.93 1650.31 1689.20 1730.24 1741.86 1816.31 1821.91 1872.83 1887.02 1947.28 1980.23 2525.40 2556.37 3823.43 3850.00 3938.03 3939.47 3954.36 3959.49 3971.00 3984.25 Zero-point correction= 0.114461 (Hartree/Particle) Thermal correction to Energy= 0.119840 Thermal correction to Enthalpy= 0.120784 Thermal correction to Gibbs Free Energy= 0.085828 Sum of electronic and zero-point Energies= 0.145507 Sum of electronic and thermal Energies= 0.150886 Sum of electronic and thermal Enthalpies= 0.151830 Sum of electronic and thermal Free Energies= 0.116875 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.201 20.283 73.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.970 Vibrational 73.423 14.321 8.545 Vibration 1 0.609 1.932 3.097 Vibration 2 0.673 1.731 1.607 Vibration 3 0.798 1.388 0.834 Vibration 4 0.850 1.263 0.673 Vibration 5 0.906 1.139 0.543 Q Log10(Q) Ln(Q) Total Bot 0.332481D-39 -39.478233 -90.901991 Total V=0 0.147943D+14 13.170095 30.325265 Vib (Bot) 0.111674D-51 -51.952048 -119.624012 Vib (Bot) 1 0.170005D+01 0.230462 0.530659 Vib (Bot) 2 0.721091D+00 -0.142010 -0.326990 Vib (Bot) 3 0.395570D+00 -0.402776 -0.927427 Vib (Bot) 4 0.334528D+00 -0.475568 -1.095035 Vib (Bot) 5 0.284904D+00 -0.545301 -1.255602 Vib (V=0) 0.496913D+01 0.696280 1.603244 Vib (V=0) 1 0.227205D+01 0.356419 0.820684 Vib (V=0) 2 0.137748D+01 0.139085 0.320256 Vib (V=0) 3 0.113755D+01 0.055972 0.128881 Vib (V=0) 4 0.110159D+01 0.042019 0.096753 Vib (V=0) 5 0.107547D+01 0.031600 0.072762 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105734D+06 5.024215 11.568683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000614 0.000008941 -0.000000817 2 6 0.000001167 0.000005695 -0.000000726 3 6 -0.000003884 -0.000002493 0.000001360 4 6 -0.000008505 -0.000006688 0.000002268 5 6 0.000011317 0.000014749 -0.000016766 6 6 -0.000008752 -0.000016825 0.000010982 7 1 0.000000689 -0.000002423 -0.000001445 8 1 -0.000001788 -0.000000194 0.000001499 9 1 -0.000001204 0.000001813 -0.000000416 10 1 0.000003231 0.000001333 -0.000001574 11 1 -0.000000663 -0.000002308 0.000004401 12 1 0.000002557 0.000001435 -0.000001605 13 1 0.000001508 -0.000003725 0.000005587 14 1 0.000004940 0.000000690 -0.000002749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016825 RMS 0.000006010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009760 RMS 0.000002520 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 --- 0.00097 0.00604 0.00996 0.01631 0.01945 Eigenvalues --- 0.02605 0.02717 0.03326 0.03353 0.03562 Eigenvalues --- 0.03940 0.07338 0.07927 0.07929 0.09533 Eigenvalues --- 0.10345 0.10564 0.10713 0.10908 0.14473 Eigenvalues --- 0.14635 0.15896 0.24754 0.25234 0.25329 Eigenvalues --- 0.25399 0.26479 0.27524 0.27750 0.28135 Eigenvalues --- 0.34112 0.37318 0.39320 0.42064 0.67511 Eigenvalues --- 0.72976 Angle between quadratic step and forces= 77.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017383 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53654 0.00000 0.00000 0.00000 0.00000 2.53654 R2 2.83803 -0.00001 0.00000 -0.00002 -0.00002 2.83801 R3 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.76791 -0.00001 0.00000 -0.00001 -0.00001 2.76790 R5 2.05448 0.00000 0.00000 0.00000 0.00000 2.05447 R6 2.53654 -0.00001 0.00000 0.00000 0.00000 2.53654 R7 2.05448 0.00000 0.00000 0.00000 0.00000 2.05447 R8 2.83803 -0.00001 0.00000 -0.00002 -0.00002 2.83801 R9 2.05388 0.00000 0.00000 0.00001 0.00001 2.05388 R10 2.91128 0.00001 0.00000 0.00006 0.00006 2.91133 R11 2.09249 0.00000 0.00000 0.00000 0.00000 2.09249 R12 2.10152 -0.00001 0.00000 -0.00004 -0.00004 2.10148 R13 2.09250 0.00000 0.00000 -0.00001 -0.00001 2.09249 R14 2.10150 0.00000 0.00000 -0.00002 -0.00002 2.10148 A1 2.12771 0.00000 0.00000 -0.00003 -0.00003 2.12768 A2 2.13626 0.00000 0.00000 -0.00001 -0.00001 2.13625 A3 2.01878 0.00000 0.00000 0.00004 0.00004 2.01882 A4 2.10500 0.00000 0.00000 -0.00001 -0.00001 2.10500 A5 2.13632 0.00000 0.00000 -0.00001 -0.00001 2.13631 A6 2.04185 0.00000 0.00000 0.00002 0.00002 2.04187 A7 2.10501 0.00000 0.00000 -0.00001 -0.00001 2.10500 A8 2.04185 0.00000 0.00000 0.00002 0.00002 2.04187 A9 2.13633 0.00000 0.00000 -0.00001 -0.00001 2.13631 A10 2.12769 0.00000 0.00000 -0.00001 -0.00001 2.12768 A11 2.13627 0.00000 0.00000 -0.00002 -0.00002 2.13625 A12 2.01879 0.00000 0.00000 0.00003 0.00003 2.01882 A13 1.97868 0.00000 0.00000 -0.00007 -0.00007 1.97862 A14 1.92576 0.00000 0.00000 0.00001 0.00001 1.92577 A15 1.88451 0.00000 0.00000 0.00004 0.00004 1.88455 A16 1.90969 0.00000 0.00000 -0.00005 -0.00005 1.90965 A17 1.91223 0.00000 0.00000 0.00001 0.00001 1.91224 A18 1.84825 0.00000 0.00000 0.00007 0.00007 1.84832 A19 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A20 1.92573 0.00000 0.00000 0.00004 0.00004 1.92577 A21 1.88454 0.00000 0.00000 0.00000 0.00000 1.88455 A22 1.90967 0.00000 0.00000 -0.00002 -0.00002 1.90965 A23 1.91226 0.00000 0.00000 -0.00002 -0.00002 1.91224 A24 1.84825 0.00000 0.00000 0.00007 0.00007 1.84832 D1 -0.02722 0.00000 0.00000 -0.00010 -0.00010 -0.02732 D2 3.11695 0.00000 0.00000 -0.00009 -0.00009 3.11686 D3 -3.13552 0.00000 0.00000 -0.00007 -0.00007 -3.13560 D4 0.00864 0.00000 0.00000 -0.00006 -0.00006 0.00858 D5 0.40835 0.00000 0.00000 0.00035 0.00035 0.40870 D6 2.55716 0.00000 0.00000 0.00031 0.00031 2.55746 D7 -1.71366 0.00000 0.00000 0.00041 0.00041 -1.71324 D8 -2.76442 0.00000 0.00000 0.00032 0.00032 -2.76410 D9 -0.61562 0.00000 0.00000 0.00028 0.00028 -0.61534 D10 1.39675 0.00000 0.00000 0.00039 0.00039 1.39714 D11 -0.18583 0.00000 0.00000 -0.00013 -0.00013 -0.18596 D12 2.95326 0.00000 0.00000 -0.00008 -0.00008 2.95318 D13 2.95332 0.00000 0.00000 -0.00014 -0.00014 2.95318 D14 -0.19077 0.00000 0.00000 -0.00009 -0.00009 -0.19086 D15 -0.02739 0.00000 0.00000 0.00007 0.00007 -0.02732 D16 -3.13571 0.00000 0.00000 0.00011 0.00011 -3.13560 D17 3.11684 0.00000 0.00000 0.00001 0.00001 3.11686 D18 0.00852 0.00000 0.00000 0.00006 0.00006 0.00858 D19 0.40852 0.00000 0.00000 0.00018 0.00018 0.40870 D20 2.55738 0.00000 0.00000 0.00008 0.00008 2.55746 D21 -1.71343 0.00000 0.00000 0.00019 0.00019 -1.71324 D22 -2.76424 0.00000 0.00000 0.00014 0.00014 -2.76410 D23 -0.61538 0.00000 0.00000 0.00003 0.00003 -0.61534 D24 1.39699 0.00000 0.00000 0.00014 0.00014 1.39714 D25 -0.56946 0.00000 0.00000 -0.00037 -0.00037 -0.56983 D26 -2.72708 0.00000 0.00000 -0.00036 -0.00036 -2.72744 D27 1.53696 0.00000 0.00000 -0.00042 -0.00042 1.53653 D28 -2.72714 0.00000 0.00000 -0.00029 -0.00029 -2.72744 D29 1.39842 0.00000 0.00000 -0.00029 -0.00029 1.39813 D30 -0.62073 0.00000 0.00000 -0.00035 -0.00035 -0.62108 D31 1.53690 0.00000 0.00000 -0.00036 -0.00036 1.53653 D32 -0.62072 0.00000 0.00000 -0.00035 -0.00035 -0.62108 D33 -2.63987 0.00000 0.00000 -0.00042 -0.00042 -2.64029 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-3.248953D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3423 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0869 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4647 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3423 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0872 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5018 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5406 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1073 -DE/DX = 0.0 ! ! R12 R(5,13) 1.1121 -DE/DX = 0.0 ! ! R13 R(6,12) 1.1073 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1121 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.3986 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.6675 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.6078 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.4023 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9897 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.608 -DE/DX = 0.0 ! ! A8 A(2,3,9) 116.9894 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.4025 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9075 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.3991 -DE/DX = 0.0 ! ! A12 A(5,4,10) 115.6682 -DE/DX = 0.0 ! ! A13 A(4,5,6) 113.3702 -DE/DX = 0.0 ! ! A14 A(4,5,11) 110.338 -DE/DX = 0.0 ! ! A15 A(4,5,13) 107.9744 -DE/DX = 0.0 ! ! A16 A(6,5,11) 109.4174 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.5627 -DE/DX = 0.0 ! ! A18 A(11,5,13) 105.897 -DE/DX = 0.0 ! ! A19 A(1,6,5) 113.37 -DE/DX = 0.0 ! ! A20 A(1,6,12) 110.3361 -DE/DX = 0.0 ! ! A21 A(1,6,14) 107.9763 -DE/DX = 0.0 ! ! A22 A(5,6,12) 109.4158 -DE/DX = 0.0 ! ! A23 A(5,6,14) 109.5645 -DE/DX = 0.0 ! ! A24 A(12,6,14) 105.897 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.5594 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 178.5881 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.6522 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4953 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 23.3969 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 146.5143 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -98.1854 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -158.3897 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -35.2723 -DE/DX = 0.0 ! ! D10 D(7,1,6,14) 80.028 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -10.6475 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 169.2093 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 169.2127 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -10.9305 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -1.5691 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.6628 -DE/DX = 0.0 ! ! D17 D(9,3,4,5) 178.582 -DE/DX = 0.0 ! ! D18 D(9,3,4,10) 0.4884 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 23.4063 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 146.5273 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -98.1724 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -158.3795 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -35.2584 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 80.0418 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -32.6275 -DE/DX = 0.0 ! ! D26 D(4,5,6,12) -156.25 -DE/DX = 0.0 ! ! D27 D(4,5,6,14) 88.0612 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -156.2539 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 80.1236 -DE/DX = 0.0 ! ! D30 D(11,5,6,14) -35.5651 -DE/DX = 0.0 ! ! D31 D(13,5,6,1) 88.0576 -DE/DX = 0.0 ! ! D32 D(13,5,6,12) -35.5649 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -151.2536 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H8|TW2115|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.3988052591,0.4347068072,-0.1986584984|C,-0.05 73862783,0.4575493899,-0.1563756361|C,0.6578787102,1.696669822,0.15725 71893|C,0.0070013488,2.8698690082,0.1982510398|C,-1.4600343434,2.97477 40395,-0.1054953081|C,-2.2233933603,1.6530180142,0.1033910939|H,-1.959 0703076,-0.4692545653,-0.4227900752|H,0.5467480599,-0.4249932825,-0.35 15830357|H,1.7240431671,1.6147618535,0.3536026916|H,0.5095376814,3.807 1195555,0.4225093941|H,-1.924617994,3.7694164002,0.5099812747|H,-3.143 1455672,1.6577335059,-0.5131797211|H,-1.5690303505,3.3047892246,-1.161 8675146|H,-2.564942787,1.5831148171,1.1593969659||Version=EM64W-G09Rev 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39.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 18:12:43 2017.