Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7464. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Real\hexadiene_321G.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Hexadiene_321G -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57461 -0.23156 0. C 0.82043 2.1847 -0.0012 C -0.5744 2.18462 -0.00168 C -1.272 0.97642 -0.00068 H -1.12437 -1.18388 0.00045 H 1.37063 3.13684 -0.00126 H -1.12452 3.1369 -0.00263 H -2.3716 0.9766 -0.00086 C 0.82055 -0.23156 0. H 1.1295 -0.76652 0.87365 H 1.12957 -0.76648 -0.87365 C 1.51808 0.97619 0. H 2.1366 0.97544 -0.87312 H 2.1351 0.97627 0.87418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3948 estimate D2E/DX2 ! ! R2 R(1,5) 1.0996 estimate D2E/DX2 ! ! R3 R(1,9) 1.3952 estimate D2E/DX2 ! ! R4 R(2,3) 1.3948 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(2,12) 1.3954 estimate D2E/DX2 ! ! R7 R(3,4) 1.3951 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3947 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A2 A(4,1,9) 119.9985 estimate D2E/DX2 ! ! A3 A(5,1,9) 119.9972 estimate D2E/DX2 ! ! A4 A(3,2,6) 120.0249 estimate D2E/DX2 ! ! A5 A(3,2,12) 119.994 estimate D2E/DX2 ! ! A6 A(6,2,12) 119.9811 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0047 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0113 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(1,9,10) 106.7829 estimate D2E/DX2 ! ! A14 A(1,9,11) 106.7865 estimate D2E/DX2 ! ! A15 A(1,9,12) 120.0086 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7699 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.7663 estimate D2E/DX2 ! ! A19 A(2,12,9) 119.9942 estimate D2E/DX2 ! ! A20 A(2,12,13) 106.7925 estimate D2E/DX2 ! ! A21 A(2,12,14) 106.7944 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.7679 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.766 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 0.0149 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 179.9892 estimate D2E/DX2 ! ! D5 D(4,1,9,10) 121.5124 estimate D2E/DX2 ! ! D6 D(4,1,9,11) -121.4459 estimate D2E/DX2 ! ! D7 D(4,1,9,12) 0.0323 estimate D2E/DX2 ! ! D8 D(5,1,9,10) -58.4929 estimate D2E/DX2 ! ! D9 D(5,1,9,11) 58.5488 estimate D2E/DX2 ! ! D10 D(5,1,9,12) -179.9729 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -179.9563 estimate D2E/DX2 ! ! D12 D(6,2,3,7) 0.0311 estimate D2E/DX2 ! ! D13 D(12,2,3,4) 0.0131 estimate D2E/DX2 ! ! D14 D(12,2,3,7) -179.9995 estimate D2E/DX2 ! ! D15 D(3,2,12,9) 0.0341 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 121.5095 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -121.4403 estimate D2E/DX2 ! ! D18 D(6,2,12,9) -179.9964 estimate D2E/DX2 ! ! D19 D(6,2,12,13) -58.5211 estimate D2E/DX2 ! ! D20 D(6,2,12,14) 58.5292 estimate D2E/DX2 ! ! D21 D(2,3,4,1) -0.0376 estimate D2E/DX2 ! ! D22 D(2,3,4,8) 179.9881 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D24 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D25 D(1,9,12,2) -0.0568 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -121.5443 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 121.4316 estimate D2E/DX2 ! ! D28 D(10,9,12,2) -121.5433 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 116.9692 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -0.0549 estimate D2E/DX2 ! ! D31 D(11,9,12,2) 121.4314 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -0.0561 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -117.0802 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 -0.574614 -0.231561 0.000000 2 6 0 0.820430 2.184699 -0.001199 3 6 0 -0.574395 2.184621 -0.001678 4 6 0 -1.271996 0.976415 -0.000682 5 1 0 -1.124373 -1.183878 0.000450 6 1 0 1.370630 3.136842 -0.001258 7 1 0 -1.124517 3.136902 -0.002631 8 1 0 -2.371600 0.976598 -0.000862 9 6 0 0.820546 -0.231561 0.000000 10 1 0 1.129505 -0.766517 0.873651 11 1 0 1.129569 -0.766480 -0.873651 12 6 0 1.518084 0.976190 0.000000 13 1 0 2.136599 0.975441 -0.873120 14 1 0 2.135098 0.976268 0.874182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790065 0.000000 3 C 2.416183 1.394825 0.000000 4 C 1.394829 2.416236 1.395138 0.000000 5 H 1.099610 3.889675 3.413102 2.165331 0.000000 6 H 3.889745 1.099680 2.165606 3.413344 4.989355 7 H 3.413055 2.165528 1.099761 2.165516 4.320781 8 H 2.165365 3.412999 2.165471 1.099604 2.494641 9 C 1.395160 2.416260 2.789946 2.416183 2.165553 10 H 1.988332 3.093633 3.518336 3.093457 2.452883 11 H 1.988377 3.092927 3.517503 3.093101 2.453269 12 C 2.416205 1.395427 2.416356 2.790080 3.412986 13 H 3.093520 1.988681 3.093706 3.518475 4.007458 14 H 3.092828 1.988705 3.093315 3.517624 4.006718 6 7 8 9 10 6 H 0.000000 7 H 2.495147 0.000000 8 H 4.320988 2.494420 0.000000 9 C 3.413024 3.889707 3.413128 0.000000 10 H 4.007470 4.591858 4.007613 1.070000 0.000000 11 H 4.006882 4.590857 4.007276 1.070000 1.747303 12 C 2.165678 3.413506 3.889684 1.394712 1.987785 13 H 2.453265 4.008060 4.591807 1.987759 2.664557 14 H 2.453341 4.007771 4.590863 1.987735 2.012093 11 12 13 14 11 H 0.000000 12 C 1.987740 0.000000 13 H 2.012063 1.070000 0.000000 14 H 2.665179 1.070000 1.747303 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 0.060647 -1.394976 -0.000056 2 6 0 0.060194 1.395089 0.000078 3 6 0 1.268219 0.697800 0.000223 4 6 0 1.268476 -0.697338 -0.000240 5 1 0 0.060767 -2.494586 -0.000087 6 1 0 0.059604 2.494769 -0.000283 7 1 0 2.220692 1.247589 0.000494 8 1 0 2.220939 -1.246831 -0.000323 9 6 0 -1.147707 -0.697586 0.000277 10 1 0 -1.683136 -1.006810 -0.872991 11 1 0 -1.682305 -1.006079 0.874312 12 6 0 -1.148137 0.697125 -0.000255 13 1 0 -1.683777 1.005983 0.873013 14 1 0 -1.682930 1.005282 -0.874290 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4404252 5.3361450 2.7852552 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0754676606 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.23D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953833. 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(RHF) = -230.476524789 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 1.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17092 -11.17071 -11.16523 -11.16468 -11.14338 Alpha occ. eigenvalues -- -11.14294 -1.16654 -1.03182 -1.01865 -0.84162 Alpha occ. eigenvalues -- -0.82151 -0.69844 -0.67028 -0.63459 -0.61500 Alpha occ. eigenvalues -- -0.57086 -0.55594 -0.51640 -0.47188 -0.46026 Alpha occ. eigenvalues -- -0.42226 -0.26263 Alpha virt. eigenvalues -- 0.11594 0.24839 0.28885 0.29404 0.29537 Alpha virt. eigenvalues -- 0.32406 0.36260 0.37187 0.38921 0.44053 Alpha virt. eigenvalues -- 0.46703 0.47872 0.52694 0.52729 0.76178 Alpha virt. eigenvalues -- 0.81154 0.87624 0.91142 0.94857 1.01751 Alpha virt. eigenvalues -- 1.02758 1.07022 1.08069 1.08829 1.10275 Alpha virt. eigenvalues -- 1.10710 1.14603 1.18155 1.18746 1.26987 Alpha virt. eigenvalues -- 1.29751 1.32739 1.33790 1.35158 1.39970 Alpha virt. eigenvalues -- 1.40884 1.42391 1.45257 1.47667 1.58625 Alpha virt. eigenvalues -- 1.62623 1.69146 1.73649 1.86737 1.98904 Alpha virt. eigenvalues -- 2.25196 2.32900 3.09368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309661 -0.012017 -0.109630 0.578327 0.404020 -0.000174 2 C -0.012017 5.309504 0.578326 -0.109609 -0.000174 0.403996 3 C -0.109630 0.578326 5.250464 0.310365 0.002308 -0.030851 4 C 0.578327 -0.109609 0.310365 5.250539 -0.030875 0.002306 5 H 0.404020 -0.000174 0.002308 -0.030875 0.443528 0.000002 6 H -0.000174 0.403996 -0.030851 0.002306 0.000002 0.443548 7 H 0.002203 -0.029059 0.398012 -0.035105 -0.000030 -0.001364 8 H -0.029071 0.002202 -0.035094 0.398036 -0.001365 -0.000030 9 C 0.224305 -0.073903 0.004742 -0.113054 -0.042359 0.003324 10 H -0.067459 0.006923 -0.000345 0.002606 -0.002105 -0.000068 11 H -0.067468 0.006921 -0.000340 0.002594 -0.002098 -0.000068 12 C -0.073874 0.224478 -0.113030 0.004733 0.003323 -0.042359 13 H 0.006923 -0.067403 0.002603 -0.000344 -0.000068 -0.002101 14 H 0.006922 -0.067415 0.002593 -0.000340 -0.000068 -0.002094 7 8 9 10 11 12 1 C 0.002203 -0.029071 0.224305 -0.067459 -0.067468 -0.073874 2 C -0.029059 0.002202 -0.073903 0.006923 0.006921 0.224478 3 C 0.398012 -0.035094 0.004742 -0.000345 -0.000340 -0.113030 4 C -0.035105 0.398036 -0.113054 0.002606 0.002594 0.004733 5 H -0.000030 -0.001365 -0.042359 -0.002105 -0.002098 0.003323 6 H -0.001364 -0.000030 0.003324 -0.000068 -0.000068 -0.042359 7 H 0.439248 -0.001401 0.000040 0.000001 0.000001 0.002404 8 H -0.001401 0.439198 0.002405 -0.000061 -0.000061 0.000040 9 C 0.000040 0.002405 5.663207 0.412194 0.412157 0.135076 10 H 0.000001 -0.000061 0.412194 0.510136 -0.021329 -0.066975 11 H 0.000001 -0.000061 0.412157 -0.021329 0.510200 -0.067004 12 C 0.002404 0.000040 0.135076 -0.066975 -0.067004 5.662863 13 H -0.000061 0.000001 -0.066994 0.003877 -0.015316 0.412200 14 H -0.000061 0.000001 -0.067010 -0.015316 0.003893 0.412152 13 14 1 C 0.006923 0.006922 2 C -0.067403 -0.067415 3 C 0.002603 0.002593 4 C -0.000344 -0.000340 5 H -0.000068 -0.000068 6 H -0.002101 -0.002094 7 H -0.000061 -0.000061 8 H 0.000001 0.000001 9 C -0.066994 -0.067010 10 H 0.003877 -0.015316 11 H -0.015316 0.003893 12 C 0.412200 0.412152 13 H 0.510114 -0.021337 14 H -0.021337 0.510190 Mulliken charges: 1 1 C -0.172668 2 C -0.172770 3 C -0.260122 4 C -0.260178 5 H 0.225961 6 H 0.225933 7 H 0.225172 8 H 0.225197 9 C -0.494130 10 H 0.237920 11 H 0.237916 12 C -0.494026 13 H 0.237906 14 H 0.237889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053293 2 C 0.053164 3 C -0.034950 4 C -0.034981 9 C -0.018294 12 C -0.018231 Electronic spatial extent (au): = 489.2563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7430 Y= -0.0008 Z= -0.0001 Tot= 0.7430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1666 YY= -35.0173 ZZ= -40.0752 XY= -0.0005 XZ= 0.0003 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5864 YY= 1.7357 ZZ= -3.3221 XY= -0.0005 XZ= 0.0003 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1593 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0862 XXY= 0.0006 XXZ= 0.0012 XZZ= -5.6615 YZZ= -0.0027 YYZ= -0.0022 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -297.8598 YYYY= -276.1383 ZZZZ= -54.0427 XXXY= 0.0004 XXXZ= 0.0023 YYYX= -0.0104 YYYZ= -0.0034 ZZZX= 0.0001 ZZZY= -0.0044 XXYY= -100.4171 XXZZ= -61.3449 YYZZ= -65.2069 XXYZ= 0.0088 YYXZ= 0.0006 ZZXY= 0.0010 N-N= 2.250754676606D+02 E-N=-9.864838734543D+02 KE= 2.308129621438D+02 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 -0.136696825 0.062239304 -0.000016454 2 6 -0.122020882 0.087072652 -0.000086486 3 6 0.087264290 0.068857358 -0.000004004 4 6 -0.015879530 -0.110001241 0.000007576 5 1 0.009623277 0.016582202 -0.000000659 6 1 -0.009613163 -0.016642720 -0.000028616 7 1 0.010190936 -0.016458432 0.000023922 8 1 0.019252642 -0.000579227 0.000013246 9 6 0.011929191 -0.100434113 -0.000024191 10 1 0.005358659 -0.021445026 0.003782478 11 1 0.005333547 -0.021455063 -0.003799575 12 6 0.092790817 0.040036406 0.000085509 13 1 0.021238209 0.006101786 -0.003765869 14 1 0.021228831 0.006126114 0.003813124 ------------------------------------------------------------------- Cartesian Forces: Max 0.136696825 RMS 0.047226841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139529256 RMS 0.028394916 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 --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04426 0.04676 0.06621 Eigenvalues --- 0.06830 0.10960 0.10965 0.11004 0.13219 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22188 0.33709 0.33718 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42154 0.42253 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.07712000D-01 EMin= 2.15172591D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.05455797 RMS(Int)= 0.00088884 Iteration 2 RMS(Cart)= 0.00109696 RMS(Int)= 0.00028632 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00028632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.06613 0.00000 -0.07983 -0.08004 2.55580 R2 2.07796 -0.01917 0.00000 -0.02853 -0.02853 2.04943 R3 2.63647 0.09238 0.00000 0.11031 0.11050 2.74697 R4 2.63584 -0.06613 0.00000 -0.07985 -0.08006 2.55577 R5 2.07809 -0.01922 0.00000 -0.02860 -0.02860 2.04949 R6 2.63697 0.09214 0.00000 0.11010 0.11029 2.74727 R7 2.63643 0.06265 0.00000 0.06576 0.06535 2.70178 R8 2.07825 -0.01935 0.00000 -0.02880 -0.02880 2.04944 R9 2.07795 -0.01925 0.00000 -0.02865 -0.02865 2.04930 R10 2.02201 0.01536 0.00000 0.02118 0.02118 2.04319 R11 2.02201 0.01537 0.00000 0.02120 0.02120 2.04321 R12 2.63562 0.13953 0.00000 0.16803 0.16844 2.80406 R13 2.02201 0.01535 0.00000 0.02117 0.02117 2.04317 R14 2.02201 0.01536 0.00000 0.02118 0.02118 2.04319 A1 2.09447 -0.00758 0.00000 -0.01459 -0.01451 2.07996 A2 2.09437 0.01524 0.00000 0.02941 0.02925 2.12362 A3 2.09435 -0.00767 0.00000 -0.01482 -0.01474 2.07961 A4 2.09483 -0.00764 0.00000 -0.01471 -0.01462 2.08020 A5 2.09429 0.01528 0.00000 0.02943 0.02927 2.12356 A6 2.09407 -0.00764 0.00000 -0.01472 -0.01464 2.07942 A7 2.09448 0.01813 0.00000 0.01729 0.01653 2.11101 A8 2.09459 -0.00968 0.00000 -0.01017 -0.00978 2.08481 A9 2.09411 -0.00845 0.00000 -0.00712 -0.00674 2.08737 A10 2.09440 0.01813 0.00000 0.01731 0.01654 2.11094 A11 2.09453 -0.00966 0.00000 -0.01013 -0.00975 2.08478 A12 2.09426 -0.00847 0.00000 -0.00717 -0.00679 2.08746 A13 1.86371 0.00704 0.00000 0.00594 0.00622 1.86993 A14 1.86378 0.00701 0.00000 0.00587 0.00615 1.86993 A15 2.09455 -0.03344 0.00000 -0.04678 -0.04586 2.04868 A16 1.91063 -0.01337 0.00000 -0.03642 -0.03686 1.87377 A17 1.86349 0.01612 0.00000 0.03402 0.03377 1.89725 A18 1.86342 0.01615 0.00000 0.03409 0.03384 1.89726 A19 2.09429 -0.03335 0.00000 -0.04665 -0.04573 2.04857 A20 1.86388 0.00700 0.00000 0.00584 0.00612 1.87000 A21 1.86391 0.00697 0.00000 0.00579 0.00607 1.86998 A22 1.86345 0.01612 0.00000 0.03403 0.03378 1.89724 A23 1.86342 0.01614 0.00000 0.03410 0.03385 1.89727 A24 1.91063 -0.01335 0.00000 -0.03639 -0.03683 1.87380 D1 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D2 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D3 0.00026 -0.00002 0.00000 -0.00007 -0.00007 0.00019 D4 3.14140 -0.00001 0.00000 0.00000 0.00000 3.14141 D5 2.12079 0.00426 0.00000 0.01814 0.01827 2.13906 D6 -2.11963 -0.00425 0.00000 -0.01809 -0.01822 -2.13786 D7 0.00056 0.00001 0.00000 0.00004 0.00004 0.00061 D8 -1.02089 0.00426 0.00000 0.01812 0.01825 -1.00264 D9 1.02187 -0.00426 0.00000 -0.01811 -0.01824 1.00363 D10 -3.14112 0.00000 0.00000 0.00002 0.00003 -3.14109 D11 -3.14083 -0.00002 0.00000 -0.00009 -0.00009 -3.14092 D12 0.00054 -0.00002 0.00000 -0.00006 -0.00006 0.00048 D13 0.00023 -0.00002 0.00000 -0.00006 -0.00006 0.00017 D14 -3.14158 -0.00002 0.00000 -0.00003 -0.00003 3.14157 D15 0.00060 0.00001 0.00000 0.00003 0.00003 0.00062 D16 2.12074 0.00427 0.00000 0.01815 0.01828 2.13902 D17 -2.11953 -0.00427 0.00000 -0.01814 -0.01827 -2.13781 D18 -3.14153 0.00001 0.00000 0.00006 0.00006 -3.14147 D19 -1.02139 0.00427 0.00000 0.01819 0.01831 -1.00307 D20 1.02153 -0.00426 0.00000 -0.01811 -0.01824 1.00329 D21 -0.00066 0.00000 0.00000 0.00005 0.00005 -0.00061 D22 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14136 D23 3.14116 -0.00001 0.00000 0.00002 0.00002 3.14118 D24 0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 D25 -0.00099 0.00001 0.00000 0.00000 0.00000 -0.00099 D26 -2.12135 0.00023 0.00000 -0.00425 -0.00400 -2.12535 D27 2.11938 -0.00022 0.00000 0.00425 0.00400 2.12338 D28 -2.12133 0.00022 0.00000 -0.00428 -0.00404 -2.12537 D29 2.04150 0.00044 0.00000 -0.00853 -0.00804 2.03346 D30 -0.00096 -0.00001 0.00000 -0.00004 -0.00004 -0.00100 D31 2.11938 -0.00022 0.00000 0.00426 0.00401 2.12339 D32 -0.00098 0.00000 0.00000 0.00001 0.00001 -0.00097 D33 -2.04344 -0.00045 0.00000 0.00850 0.00801 -2.03543 Item Value Threshold Converged? Maximum Force 0.139529 0.000450 NO RMS Force 0.028395 0.000300 NO Maximum Displacement 0.172337 0.001800 NO RMS Displacement 0.054304 0.001200 NO Predicted change in Energy=-5.267678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622681 -0.221598 -0.000020 2 6 0 0.787795 2.221279 -0.001218 3 6 0 -0.564477 2.198876 -0.001667 4 6 0 -1.279394 0.960735 -0.000701 5 1 0 -1.193812 -1.143540 0.000422 6 1 0 1.300928 3.176752 -0.001339 7 1 0 -1.113277 3.134290 -0.002593 8 1 0 -2.363811 0.968301 -0.000868 9 6 0 0.829427 -0.288169 0.000001 10 1 0 1.122266 -0.857704 0.871145 11 1 0 1.122288 -0.857677 -0.871163 12 6 0 1.571481 0.996803 0.000042 13 1 0 2.211863 1.027390 -0.870574 14 1 0 2.210368 1.028243 0.871736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820832 0.000000 3 C 2.421175 1.352458 0.000000 4 C 1.352473 2.421207 1.429721 0.000000 5 H 1.084513 3.904969 3.401149 2.106015 0.000000 6 H 3.905004 1.084543 2.106176 3.401293 4.988853 7 H 3.391559 2.108950 1.084519 2.179895 4.278589 8 H 2.108885 3.391545 2.179890 1.084444 2.414285 9 C 1.453633 2.509794 2.851029 2.450895 2.196624 10 H 2.051438 3.217611 3.598553 3.136049 2.490799 11 H 2.051439 3.216933 3.597738 3.135666 2.491124 12 C 2.509751 1.453790 2.450979 2.851103 3.496844 13 H 3.217526 2.051614 3.136151 3.598610 4.131609 14 H 3.216866 2.051608 3.135758 3.597797 4.130893 6 7 8 9 10 6 H 0.000000 7 H 2.414579 0.000000 8 H 4.278735 2.501069 0.000000 9 C 3.496855 3.935395 3.431543 0.000000 10 H 4.131583 4.658013 4.030811 1.081210 0.000000 11 H 4.130995 4.657034 4.030446 1.081218 1.742308 12 C 2.196674 3.431732 3.935396 1.483846 2.097572 13 H 2.491010 4.031002 4.657969 2.097552 2.788258 14 H 2.491070 4.030695 4.657053 2.097584 2.177329 11 12 13 14 11 H 0.000000 12 C 2.097586 0.000000 13 H 2.177303 1.081201 0.000000 14 H 2.788962 1.081210 1.742311 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 0.105114 -1.410373 -0.000084 2 6 0 0.104720 1.410459 0.000099 3 6 0 1.264701 0.715056 0.000221 4 6 0 1.264931 -0.714665 -0.000230 5 1 0 0.138883 -2.494360 -0.000152 6 1 0 0.137946 2.494493 -0.000187 7 1 0 2.207622 1.250856 0.000484 8 1 0 2.207909 -1.250213 -0.000340 9 6 0 -1.185810 -0.742120 0.000297 10 1 0 -1.724577 -1.089307 -0.870454 11 1 0 -1.723715 -1.088645 0.871853 12 6 0 -1.186133 0.741726 -0.000278 13 1 0 -1.725033 1.088657 0.870481 14 1 0 -1.724178 1.088021 -0.871830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2236096 5.1958951 2.6896848 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.6467903124 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.65D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\hexadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000000 0.000019 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953437. 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(RHF) = -230.526099973 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.062376658 0.036772655 -0.000004979 2 6 -0.062913055 0.035549594 -0.000027663 3 6 0.044240805 0.035154712 0.000008148 4 6 -0.008243767 -0.055901635 -0.000019372 5 1 0.006703423 0.005444735 0.000004472 6 1 -0.001401910 -0.008534767 -0.000025543 7 1 0.003021401 -0.008255409 0.000014499 8 1 0.008610857 0.001520987 0.000009044 9 6 0.008570783 -0.042237499 -0.000011579 10 1 0.003526817 -0.007187435 0.000414713 11 1 0.003516534 -0.007186128 -0.000420874 12 6 0.040782542 0.013755839 0.000040208 13 1 0.007984501 0.000549376 -0.000411295 14 1 0.007977726 0.000554975 0.000430220 ------------------------------------------------------------------- Cartesian Forces: Max 0.062913055 RMS 0.022424905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049743784 RMS 0.011954981 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= -4.96D-02 DEPred=-5.27D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1390D-01 Trust test= 9.41D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04535 0.04758 0.06580 Eigenvalues --- 0.06887 0.10717 0.10745 0.10995 0.12990 Eigenvalues --- 0.15946 0.16000 0.16000 0.16001 0.22000 Eigenvalues --- 0.22024 0.22067 0.33708 0.33721 0.33724 Eigenvalues --- 0.33803 0.37230 0.37230 0.37230 0.37371 Eigenvalues --- 0.42238 0.43540 0.44173 0.46435 0.46460 Eigenvalues --- 0.51248 RFO step: Lambda=-3.34303545D-03 EMin= 2.15174969D-02 Quartic linear search produced a step of 0.89468. Iteration 1 RMS(Cart)= 0.04245207 RMS(Int)= 0.00087565 Iteration 2 RMS(Cart)= 0.00090768 RMS(Int)= 0.00051734 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00051734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55580 -0.03246 -0.07161 -0.02161 -0.09368 2.46212 R2 2.04943 -0.00816 -0.02552 -0.00331 -0.02884 2.02060 R3 2.74697 0.04106 0.09886 0.01315 0.11238 2.85935 R4 2.55577 -0.03245 -0.07163 -0.02158 -0.09367 2.46210 R5 2.04949 -0.00818 -0.02559 -0.00334 -0.02893 2.02056 R6 2.74727 0.04096 0.09867 0.01316 0.11221 2.85948 R7 2.70178 0.02966 0.05847 0.01710 0.07469 2.77647 R8 2.04944 -0.00865 -0.02577 -0.00566 -0.03143 2.01802 R9 2.04930 -0.00860 -0.02563 -0.00559 -0.03122 2.01808 R10 2.04319 0.00508 0.01895 -0.00532 0.01364 2.05683 R11 2.04321 0.00508 0.01897 -0.00533 0.01363 2.05684 R12 2.80406 0.04974 0.15070 -0.03012 0.12147 2.92553 R13 2.04317 0.00508 0.01894 -0.00529 0.01365 2.05682 R14 2.04319 0.00508 0.01895 -0.00531 0.01364 2.05683 A1 2.07996 -0.00096 -0.01298 0.02517 0.01237 2.09233 A2 2.12362 0.00773 0.02617 0.01657 0.04238 2.16600 A3 2.07961 -0.00677 -0.01319 -0.04175 -0.05475 2.02486 A4 2.08020 -0.00100 -0.01308 0.02500 0.01210 2.09230 A5 2.12356 0.00775 0.02618 0.01659 0.04241 2.16597 A6 2.07942 -0.00675 -0.01310 -0.04159 -0.05451 2.02491 A7 2.11101 0.00576 0.01479 -0.01017 0.00301 2.11402 A8 2.08481 -0.00127 -0.00875 0.02627 0.01832 2.10313 A9 2.08737 -0.00449 -0.00603 -0.01610 -0.02133 2.06604 A10 2.11094 0.00577 0.01480 -0.01008 0.00311 2.11405 A11 2.08478 -0.00127 -0.00872 0.02627 0.01835 2.10313 A12 2.08746 -0.00451 -0.00608 -0.01619 -0.02146 2.06600 A13 1.86993 0.00460 0.00556 0.02744 0.03312 1.90305 A14 1.86993 0.00458 0.00550 0.02740 0.03300 1.90293 A15 2.04868 -0.01352 -0.04103 -0.00647 -0.04553 2.00315 A16 1.87377 -0.00540 -0.03298 -0.01898 -0.05247 1.82130 A17 1.89725 0.00496 0.03021 -0.01515 0.01500 1.91225 A18 1.89726 0.00497 0.03028 -0.01515 0.01506 1.91233 A19 2.04857 -0.01349 -0.04091 -0.00644 -0.04539 2.00318 A20 1.87000 0.00458 0.00547 0.02739 0.03297 1.90297 A21 1.86998 0.00457 0.00543 0.02738 0.03291 1.90289 A22 1.89724 0.00496 0.03023 -0.01515 0.01501 1.91225 A23 1.89727 0.00497 0.03029 -0.01511 0.01511 1.91238 A24 1.87380 -0.00539 -0.03295 -0.01899 -0.05246 1.82134 D1 -3.14129 -0.00001 -0.00005 -0.00048 -0.00052 3.14137 D2 -0.00008 0.00000 0.00002 0.00024 0.00027 0.00019 D3 0.00019 -0.00001 -0.00006 -0.00053 -0.00059 -0.00040 D4 3.14141 0.00000 0.00000 0.00018 0.00019 -3.14158 D5 2.13906 0.00089 0.01634 -0.00210 0.01418 2.15324 D6 -2.13786 -0.00088 -0.01630 0.00254 -0.01370 -2.15155 D7 0.00061 0.00001 0.00004 0.00020 0.00024 0.00085 D8 -1.00264 0.00089 0.01633 -0.00215 0.01412 -0.98852 D9 1.00363 -0.00089 -0.01632 0.00249 -0.01376 0.98987 D10 -3.14109 0.00000 0.00002 0.00015 0.00018 -3.14092 D11 -3.14092 -0.00002 -0.00008 -0.00084 -0.00092 3.14134 D12 0.00048 -0.00001 -0.00006 -0.00056 -0.00061 -0.00013 D13 0.00017 -0.00001 -0.00005 -0.00042 -0.00046 -0.00029 D14 3.14157 -0.00001 -0.00003 -0.00013 -0.00015 3.14142 D15 0.00062 0.00000 0.00003 0.00009 0.00012 0.00074 D16 2.13902 0.00090 0.01636 -0.00224 0.01406 2.15308 D17 -2.13781 -0.00089 -0.01635 0.00237 -0.01392 -2.15172 D18 -3.14147 0.00001 0.00006 0.00053 0.00058 -3.14089 D19 -1.00307 0.00090 0.01639 -0.00180 0.01453 -0.98855 D20 1.00329 -0.00089 -0.01632 0.00281 -0.01345 0.98983 D21 -0.00061 0.00001 0.00004 0.00065 0.00069 0.00008 D22 3.14136 -0.00001 -0.00002 -0.00007 -0.00009 3.14127 D23 3.14118 0.00000 0.00002 0.00037 0.00038 3.14156 D24 -0.00004 -0.00001 -0.00004 -0.00036 -0.00040 -0.00043 D25 -0.00099 0.00001 0.00000 0.00004 0.00005 -0.00094 D26 -2.12535 -0.00048 -0.00358 -0.01953 -0.02296 -2.14831 D27 2.12338 0.00049 0.00358 0.01963 0.02306 2.14644 D28 -2.12537 -0.00049 -0.00361 -0.01958 -0.02304 -2.14841 D29 2.03346 -0.00097 -0.00719 -0.03915 -0.04605 1.98741 D30 -0.00100 0.00000 -0.00003 0.00001 -0.00003 -0.00103 D31 2.12339 0.00049 0.00359 0.01959 0.02304 2.14643 D32 -0.00097 0.00000 0.00001 0.00002 0.00003 -0.00095 D33 -2.03543 0.00097 0.00716 0.03918 0.04605 -1.98938 Item Value Threshold Converged? Maximum Force 0.049744 0.000450 NO RMS Force 0.011955 0.000300 NO Maximum Displacement 0.126716 0.001800 NO RMS Displacement 0.042256 0.001200 NO Predicted change in Energy=-1.097330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670200 -0.191508 -0.000083 2 6 0 0.738011 2.247332 -0.001161 3 6 0 -0.564629 2.221820 -0.001502 4 6 0 -1.299301 0.949448 -0.000987 5 1 0 -1.224852 -1.105654 0.000482 6 1 0 1.252433 3.184683 -0.001781 7 1 0 -1.124543 3.131150 -0.002273 8 1 0 -2.366792 0.979811 -0.000995 9 6 0 0.836601 -0.329466 0.000015 10 1 0 1.138541 -0.924759 0.859741 11 1 0 1.138538 -0.924696 -0.859764 12 6 0 1.610744 1.011202 0.000134 13 1 0 2.277937 1.046880 -0.859078 14 1 0 2.276475 1.047737 0.860452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816203 0.000000 3 C 2.415636 1.302890 0.000000 4 C 1.302900 2.415604 1.469243 0.000000 5 H 1.069254 3.885274 3.392342 2.056451 0.000000 6 H 3.885252 1.069232 2.056409 3.392289 4.954185 7 H 3.353578 2.061612 1.067888 2.188690 4.237992 8 H 2.061652 3.353567 2.188693 1.067923 2.377644 9 C 1.513104 2.578684 2.910757 2.489518 2.202739 10 H 2.132722 3.311154 3.680148 3.193208 2.521246 11 H 2.132640 3.310496 3.679396 3.192643 2.521584 12 C 2.578608 1.513170 2.489547 2.910701 3.538600 13 H 3.311041 2.132717 3.193134 3.680006 4.200212 14 H 3.310460 2.132669 3.192696 3.679390 4.199516 6 7 8 9 10 6 H 0.000000 7 H 2.377579 0.000000 8 H 4.237953 2.484239 0.000000 9 C 3.538667 3.977682 3.460626 0.000000 10 H 4.200322 4.723877 4.081129 1.088425 0.000000 11 H 4.199536 4.722998 4.080682 1.088433 1.719506 12 C 2.202819 3.460633 3.977660 1.548125 2.170218 13 H 2.521274 4.081074 4.723803 2.170212 2.853055 14 H 2.521636 4.080665 4.722990 2.170317 2.277199 11 12 13 14 11 H 0.000000 12 C 2.170278 0.000000 13 H 2.277135 1.088423 0.000000 14 H 2.853864 1.088430 1.719531 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 0.150822 -1.408191 -0.000136 2 6 0 0.152744 1.408011 0.000099 3 6 0 1.267617 0.733786 0.000063 4 6 0 1.266607 -0.735456 -0.000012 5 1 0 0.173314 -2.477208 -0.000394 6 1 0 0.176695 2.476975 0.000387 7 1 0 2.207551 1.240649 0.000195 8 1 0 2.205893 -1.243589 -0.000339 9 6 0 -1.222624 -0.773267 0.000288 10 1 0 -1.782469 -1.137685 -0.859038 11 1 0 -1.781542 -1.137119 0.860467 12 6 0 -1.221592 0.774857 -0.000293 13 1 0 -1.780848 1.140016 0.859100 14 1 0 -1.780045 1.139512 -0.860431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1254448 5.0281104 2.6164708 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.3814678848 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 2.89D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\hexadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000001 0.000417 Ang= -0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953321. 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(RHF) = -230.538387534 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0009 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 0.008533133 -0.019966484 0.000003854 2 6 0.021570865 0.002551416 0.000000102 3 6 -0.017349663 -0.001878374 -0.000033434 4 6 -0.007076480 0.015957448 0.000042869 5 1 -0.001054875 -0.004404787 -0.000000654 6 1 0.003303348 0.003124630 0.000010504 7 1 -0.002818759 0.002723170 -0.000006581 8 1 -0.003741812 0.001074499 -0.000011466 9 6 0.002079002 -0.009116599 0.000006477 10 1 -0.002874273 0.002169152 0.000835759 11 1 -0.002868797 0.002175330 -0.000838951 12 6 0.008924421 0.002797010 -0.000006942 13 1 -0.003308396 0.001400580 -0.000835997 14 1 -0.003317714 0.001393011 0.000834461 ------------------------------------------------------------------- Cartesian Forces: Max 0.021570865 RMS 0.006643538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022435976 RMS 0.004302446 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= -1.23D-02 DEPred=-1.10D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 8.4853D-01 9.5707D-01 Trust test= 1.12D+00 RLast= 3.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04613 0.04804 0.06584 Eigenvalues --- 0.06932 0.10440 0.10497 0.10819 0.12792 Eigenvalues --- 0.15525 0.16000 0.16000 0.16001 0.21926 Eigenvalues --- 0.22000 0.22276 0.33688 0.33719 0.33722 Eigenvalues --- 0.34100 0.36225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37520 0.42221 0.44431 0.46452 0.47067 Eigenvalues --- 0.55116 RFO step: Lambda=-2.19163862D-03 EMin= 2.15183514D-02 Quartic linear search produced a step of -0.13506. Iteration 1 RMS(Cart)= 0.01373261 RMS(Int)= 0.00006638 Iteration 2 RMS(Cart)= 0.00007210 RMS(Int)= 0.00003687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46212 0.02242 0.01265 0.02569 0.03838 2.50050 R2 2.02060 0.00431 0.00389 0.00600 0.00989 2.03049 R3 2.85935 0.00080 -0.01518 0.02074 0.00553 2.86488 R4 2.46210 0.02244 0.01265 0.02573 0.03842 2.50052 R5 2.02056 0.00433 0.00391 0.00602 0.00993 2.03049 R6 2.85948 0.00077 -0.01515 0.02064 0.00546 2.86494 R7 2.77647 0.00442 -0.01009 0.02159 0.01157 2.78804 R8 2.01802 0.00380 0.00424 0.00427 0.00852 2.02654 R9 2.01808 0.00377 0.00422 0.00424 0.00846 2.02654 R10 2.05683 -0.00132 -0.00184 -0.00057 -0.00242 2.05441 R11 2.05684 -0.00132 -0.00184 -0.00057 -0.00241 2.05443 R12 2.92553 0.00958 -0.01641 0.03903 0.02256 2.94809 R13 2.05682 -0.00132 -0.00184 -0.00057 -0.00241 2.05441 R14 2.05683 -0.00132 -0.00184 -0.00057 -0.00241 2.05442 A1 2.09233 0.00324 -0.00167 0.01570 0.01402 2.10635 A2 2.16600 -0.00369 -0.00572 -0.00612 -0.01183 2.15417 A3 2.02486 0.00045 0.00739 -0.00957 -0.00219 2.02267 A4 2.09230 0.00325 -0.00163 0.01570 0.01405 2.10636 A5 2.16597 -0.00369 -0.00573 -0.00610 -0.01182 2.15415 A6 2.02491 0.00044 0.00736 -0.00959 -0.00224 2.02267 A7 2.11402 0.00019 -0.00041 0.00425 0.00395 2.11797 A8 2.10313 0.00088 -0.00247 0.00614 0.00362 2.10674 A9 2.06604 -0.00108 0.00288 -0.01040 -0.00757 2.05847 A10 2.11405 0.00019 -0.00042 0.00424 0.00393 2.11798 A11 2.10313 0.00088 -0.00248 0.00614 0.00361 2.10674 A12 2.06600 -0.00107 0.00290 -0.01038 -0.00753 2.05847 A13 1.90305 -0.00243 -0.00447 -0.01070 -0.01516 1.88788 A14 1.90293 -0.00242 -0.00446 -0.01063 -0.01508 1.88785 A15 2.00315 0.00350 0.00615 0.00188 0.00790 2.01106 A16 1.82130 0.00214 0.00709 0.01235 0.01936 1.84066 A17 1.91225 -0.00046 -0.00203 0.00404 0.00200 1.91425 A18 1.91233 -0.00048 -0.00203 0.00398 0.00194 1.91426 A19 2.00318 0.00349 0.00613 0.00186 0.00787 2.01104 A20 1.90297 -0.00242 -0.00445 -0.01066 -0.01511 1.88786 A21 1.90289 -0.00241 -0.00445 -0.01062 -0.01506 1.88784 A22 1.91225 -0.00046 -0.00203 0.00405 0.00201 1.91426 A23 1.91238 -0.00048 -0.00204 0.00396 0.00191 1.91429 A24 1.82134 0.00214 0.00708 0.01233 0.01933 1.84068 D1 3.14137 0.00001 0.00007 0.00028 0.00035 -3.14146 D2 0.00019 0.00000 -0.00004 -0.00017 -0.00021 -0.00002 D3 -0.00040 0.00001 0.00008 0.00030 0.00038 -0.00002 D4 -3.14158 0.00000 -0.00003 -0.00016 -0.00019 3.14141 D5 2.15324 0.00001 -0.00192 -0.00172 -0.00364 2.14960 D6 -2.15155 -0.00001 0.00185 0.00167 0.00353 -2.14802 D7 0.00085 0.00000 -0.00003 -0.00003 -0.00006 0.00079 D8 -0.98852 0.00001 -0.00191 -0.00170 -0.00362 -0.99215 D9 0.98987 -0.00001 0.00186 0.00169 0.00356 0.99342 D10 -3.14092 0.00000 -0.00002 -0.00001 -0.00004 -3.14096 D11 3.14134 0.00001 0.00012 0.00030 0.00043 -3.14142 D12 -0.00013 0.00001 0.00008 0.00009 0.00017 0.00004 D13 -0.00029 0.00001 0.00006 0.00028 0.00034 0.00005 D14 3.14142 0.00000 0.00002 0.00007 0.00009 3.14151 D15 0.00074 0.00000 -0.00002 -0.00001 -0.00003 0.00072 D16 2.15308 0.00001 -0.00190 -0.00167 -0.00358 2.14951 D17 -2.15172 0.00000 0.00188 0.00172 0.00361 -2.14811 D18 -3.14089 0.00000 -0.00008 -0.00003 -0.00011 -3.14100 D19 -0.98855 0.00000 -0.00196 -0.00168 -0.00366 -0.99220 D20 0.98983 0.00000 0.00182 0.00171 0.00353 0.99337 D21 0.00008 -0.00001 -0.00009 -0.00043 -0.00053 -0.00044 D22 3.14127 0.00000 0.00001 0.00002 0.00003 3.14130 D23 3.14156 -0.00001 -0.00005 -0.00023 -0.00028 3.14128 D24 -0.00043 0.00001 0.00005 0.00023 0.00028 -0.00016 D25 -0.00094 -0.00001 -0.00001 -0.00012 -0.00013 -0.00107 D26 -2.14831 0.00102 0.00310 0.00942 0.01254 -2.13577 D27 2.14644 -0.00102 -0.00311 -0.00968 -0.01281 2.13363 D28 -2.14841 0.00102 0.00311 0.00947 0.01260 -2.13581 D29 1.98741 0.00204 0.00622 0.01901 0.02527 2.01267 D30 -0.00103 0.00000 0.00000 -0.00009 -0.00008 -0.00111 D31 2.14643 -0.00102 -0.00311 -0.00966 -0.01279 2.13364 D32 -0.00095 0.00000 0.00000 -0.00011 -0.00012 -0.00106 D33 -1.98938 -0.00204 -0.00622 -0.01921 -0.02547 -2.01485 Item Value Threshold Converged? Maximum Force 0.022436 0.000450 NO RMS Force 0.004302 0.000300 NO Maximum Displacement 0.056258 0.001800 NO RMS Displacement 0.013741 0.001200 NO Predicted change in Energy=-1.400575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672100 -0.211229 -0.000017 2 6 0 0.754156 2.258810 -0.001198 3 6 0 -0.568696 2.227684 -0.001634 4 6 0 -1.306442 0.950017 -0.000763 5 1 0 -1.220177 -1.135424 0.000489 6 1 0 1.280605 3.195494 -0.001681 7 1 0 -1.137859 3.136576 -0.002509 8 1 0 -2.378145 0.988591 -0.000897 9 6 0 0.838660 -0.337527 -0.000017 10 1 0 1.129430 -0.928267 0.865066 11 1 0 1.129416 -0.928077 -0.865245 12 6 0 1.618780 1.013475 0.000140 13 1 0 2.276471 1.056544 -0.864427 14 1 0 2.274866 1.057315 0.865894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852245 0.000000 3 C 2.441104 1.323218 0.000000 4 C 1.323209 2.441107 1.475365 0.000000 5 H 1.074489 3.926681 3.425628 2.087226 0.000000 6 H 3.926680 1.074488 2.087239 3.425635 5.001077 7 H 3.380050 2.085713 1.072396 2.193049 4.272795 8 H 2.085703 3.380054 2.193048 1.072397 2.419160 9 C 1.516030 2.597713 2.925912 2.501846 2.208042 10 H 2.123211 3.323959 3.687116 3.195479 2.512183 11 H 2.123194 3.323198 3.686222 3.194992 2.512584 12 C 2.597698 1.516060 2.501871 2.925911 3.560540 13 H 3.323932 2.123216 3.195458 3.687076 4.216557 14 H 3.323194 2.123205 3.195029 3.686241 4.215728 6 7 8 9 10 6 H 0.000000 7 H 2.419182 0.000000 8 H 4.272806 2.480353 0.000000 9 C 3.560556 3.997003 3.479429 0.000000 10 H 4.216575 4.734579 4.089905 1.087147 0.000000 11 H 4.215737 4.733525 4.089462 1.087156 1.730311 12 C 2.208070 3.479458 3.997003 1.560062 2.181266 13 H 2.512207 4.089876 4.734527 2.181270 2.871641 14 H 2.512578 4.089517 4.733557 2.181301 2.292282 11 12 13 14 11 H 0.000000 12 C 2.181282 0.000000 13 H 2.292260 1.087146 0.000000 14 H 2.872400 1.087153 1.730322 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 0.145117 -1.426133 -0.000123 2 6 0 0.145439 1.426113 0.000090 3 6 0 1.275384 0.737541 0.000189 4 6 0 1.275212 -0.737824 -0.000181 5 1 0 0.157488 -2.500550 -0.000272 6 1 0 0.158043 2.500526 0.000202 7 1 0 2.222825 1.239925 0.000417 8 1 0 2.222536 -1.240427 -0.000354 9 6 0 -1.226281 -0.779901 0.000349 10 1 0 -1.773963 -1.146313 -0.864334 11 1 0 -1.772983 -1.145569 0.865976 12 6 0 -1.226123 0.780161 -0.000337 13 1 0 -1.773668 1.146691 0.864382 14 1 0 -1.772765 1.145969 -0.865940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0290859 4.9908270 2.5821803 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9735215499 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.10D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\hexadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 -0.000279 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3953291. 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(RHF) = -230.539561098 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0019 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 -0.002732239 0.004954724 -0.000000181 2 6 -0.005662390 -0.000123014 -0.000007233 3 6 0.005602475 -0.001534688 0.000017841 4 6 0.004123589 -0.004074230 -0.000015092 5 1 -0.000242557 0.000348560 0.000002666 6 1 -0.000423154 0.000035975 -0.000004376 7 1 -0.000097034 0.000186515 -0.000001583 8 1 -0.000209800 -0.000008899 0.000004997 9 6 -0.000097504 -0.003718000 -0.000004421 10 1 -0.000314153 0.001426617 0.000152702 11 1 -0.000320245 0.001427611 -0.000155356 12 6 0.003159085 0.001960554 0.000007766 13 1 -0.001391188 -0.000442299 -0.000152501 14 1 -0.001394885 -0.000439426 0.000154772 ------------------------------------------------------------------- Cartesian Forces: Max 0.005662390 RMS 0.002001095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006024540 RMS 0.001103299 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-03 DEPred=-1.40D-03 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 1.4270D+00 2.7991D-01 Trust test= 8.38D-01 RLast= 9.33D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04619 0.04812 0.06401 Eigenvalues --- 0.06573 0.10492 0.10521 0.11123 0.12808 Eigenvalues --- 0.15609 0.16000 0.16000 0.16004 0.21790 Eigenvalues --- 0.21967 0.22000 0.33472 0.33709 0.33721 Eigenvalues --- 0.33724 0.35605 0.37230 0.37230 0.37230 Eigenvalues --- 0.38375 0.42320 0.44582 0.46451 0.46683 Eigenvalues --- 0.69536 RFO step: Lambda=-1.31455988D-04 EMin= 2.15185454D-02 Quartic linear search produced a step of -0.13062. Iteration 1 RMS(Cart)= 0.00341530 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50050 -0.00601 -0.00501 -0.00379 -0.00880 2.49170 R2 2.03049 -0.00018 -0.00129 0.00156 0.00026 2.03075 R3 2.86488 -0.00038 -0.00072 0.00095 0.00023 2.86511 R4 2.50052 -0.00602 -0.00502 -0.00381 -0.00882 2.49170 R5 2.03049 -0.00018 -0.00130 0.00156 0.00027 2.03076 R6 2.86494 -0.00039 -0.00071 0.00091 0.00019 2.86513 R7 2.78804 -0.00106 -0.00151 -0.00014 -0.00165 2.78639 R8 2.02654 0.00021 -0.00111 0.00227 0.00116 2.02770 R9 2.02654 0.00021 -0.00110 0.00226 0.00115 2.02769 R10 2.05441 -0.00074 0.00032 -0.00220 -0.00188 2.05253 R11 2.05443 -0.00074 0.00032 -0.00220 -0.00188 2.05254 R12 2.94809 0.00065 -0.00295 0.00696 0.00402 2.95211 R13 2.05441 -0.00074 0.00032 -0.00220 -0.00188 2.05252 R14 2.05442 -0.00074 0.00032 -0.00220 -0.00188 2.05254 A1 2.10635 -0.00027 -0.00183 0.00103 -0.00080 2.10555 A2 2.15417 -0.00025 0.00155 -0.00306 -0.00151 2.15266 A3 2.02267 0.00052 0.00029 0.00203 0.00231 2.02498 A4 2.10636 -0.00027 -0.00184 0.00104 -0.00080 2.10556 A5 2.15415 -0.00025 0.00154 -0.00305 -0.00150 2.15265 A6 2.02267 0.00052 0.00029 0.00201 0.00230 2.02498 A7 2.11797 0.00095 -0.00052 0.00293 0.00242 2.12039 A8 2.10674 -0.00049 -0.00047 -0.00042 -0.00090 2.10585 A9 2.05847 -0.00046 0.00099 -0.00251 -0.00153 2.05694 A10 2.11798 0.00095 -0.00051 0.00292 0.00241 2.12039 A11 2.10674 -0.00049 -0.00047 -0.00042 -0.00089 2.10585 A12 2.05847 -0.00046 0.00098 -0.00250 -0.00152 2.05695 A13 1.88788 0.00035 0.00198 -0.00242 -0.00045 1.88743 A14 1.88785 0.00035 0.00197 -0.00243 -0.00047 1.88739 A15 2.01106 -0.00070 -0.00103 0.00013 -0.00091 2.01014 A16 1.84066 0.00070 -0.00253 0.01311 0.01060 1.85125 A17 1.91425 -0.00029 -0.00026 -0.00355 -0.00382 1.91043 A18 1.91426 -0.00028 -0.00025 -0.00353 -0.00379 1.91048 A19 2.01104 -0.00069 -0.00103 0.00013 -0.00091 2.01013 A20 1.88786 0.00035 0.00197 -0.00241 -0.00044 1.88742 A21 1.88784 0.00035 0.00197 -0.00240 -0.00044 1.88739 A22 1.91426 -0.00029 -0.00026 -0.00356 -0.00383 1.91043 A23 1.91429 -0.00028 -0.00025 -0.00355 -0.00380 1.91049 A24 1.84068 0.00070 -0.00253 0.01310 0.01059 1.85127 D1 -3.14146 0.00000 -0.00005 -0.00006 -0.00010 -3.14156 D2 -0.00002 0.00000 0.00003 0.00004 0.00007 0.00005 D3 -0.00002 0.00000 -0.00005 -0.00004 -0.00009 -0.00011 D4 3.14141 0.00000 0.00002 0.00006 0.00009 3.14150 D5 2.14960 -0.00058 0.00048 -0.00639 -0.00592 2.14368 D6 -2.14802 0.00058 -0.00046 0.00646 0.00600 -2.14202 D7 0.00079 0.00000 0.00001 0.00005 0.00005 0.00084 D8 -0.99215 -0.00058 0.00047 -0.00638 -0.00590 -0.99805 D9 0.99342 0.00058 -0.00046 0.00648 0.00601 0.99943 D10 -3.14096 0.00000 0.00001 0.00006 0.00007 -3.14089 D11 -3.14142 0.00000 -0.00006 -0.00005 -0.00011 -3.14153 D12 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00004 D13 0.00005 0.00000 -0.00004 -0.00009 -0.00013 -0.00008 D14 3.14151 0.00000 -0.00001 -0.00001 -0.00002 3.14148 D15 0.00072 0.00000 0.00000 0.00009 0.00010 0.00081 D16 2.14951 -0.00058 0.00047 -0.00634 -0.00587 2.14363 D17 -2.14811 0.00059 -0.00047 0.00652 0.00604 -2.14207 D18 -3.14100 0.00000 0.00001 0.00006 0.00007 -3.14092 D19 -0.99220 -0.00058 0.00048 -0.00638 -0.00590 -0.99810 D20 0.99337 0.00058 -0.00046 0.00648 0.00602 0.99939 D21 -0.00044 0.00000 0.00007 0.00006 0.00012 -0.00032 D22 3.14130 0.00000 0.00000 -0.00004 -0.00005 3.14126 D23 3.14128 0.00000 0.00004 -0.00002 0.00002 3.14130 D24 -0.00016 0.00000 -0.00004 -0.00011 -0.00015 -0.00031 D25 -0.00107 0.00000 0.00002 -0.00007 -0.00005 -0.00112 D26 -2.13577 0.00026 -0.00164 0.00581 0.00416 -2.13161 D27 2.13363 -0.00026 0.00167 -0.00593 -0.00426 2.12937 D28 -2.13581 0.00026 -0.00165 0.00582 0.00417 -2.13164 D29 2.01267 0.00051 -0.00330 0.01170 0.00839 2.02106 D30 -0.00111 0.00000 0.00001 -0.00004 -0.00003 -0.00114 D31 2.13364 -0.00026 0.00167 -0.00595 -0.00427 2.12936 D32 -0.00106 0.00000 0.00002 -0.00007 -0.00006 -0.00112 D33 -2.01485 -0.00052 0.00333 -0.01181 -0.00848 -2.02332 Item Value Threshold Converged? Maximum Force 0.006025 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.009233 0.001800 NO RMS Displacement 0.003415 0.001200 NO Predicted change in Energy=-9.432587D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672250 -0.210984 -0.000033 2 6 0 0.753865 2.258809 -0.001218 3 6 0 -0.564240 2.224606 -0.001604 4 6 0 -1.301556 0.947699 -0.000806 5 1 0 -1.223370 -1.133531 0.000514 6 1 0 1.277365 3.197305 -0.001749 7 1 0 -1.135112 3.133152 -0.002488 8 1 0 -2.373809 0.987932 -0.000856 9 6 0 0.838514 -0.338665 -0.000035 10 1 0 1.128445 -0.924042 0.867719 11 1 0 1.128415 -0.923830 -0.867952 12 6 0 1.619689 1.014182 0.000160 13 1 0 2.272340 1.055280 -0.867064 14 1 0 2.270669 1.056067 0.868612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851960 0.000000 3 C 2.437984 1.318549 0.000000 4 C 1.318550 2.437983 1.474492 0.000000 5 H 1.074629 3.926503 3.422213 2.082699 0.000000 6 H 3.926504 1.074629 2.082703 3.422216 5.000982 7 H 3.376017 2.081516 1.073010 2.191782 4.267596 8 H 2.081515 3.376014 2.191781 1.073007 2.413321 9 C 1.516150 2.598853 2.922000 2.496925 2.209791 10 H 2.122250 3.320527 3.678979 3.187892 2.515345 11 H 2.122222 3.319745 3.678082 3.187369 2.515770 12 C 2.598848 1.516163 2.496933 2.922002 3.563096 13 H 3.320508 2.122249 3.187873 3.678955 4.214685 14 H 3.319748 2.122236 3.187392 3.678100 4.213815 6 7 8 9 10 6 H 0.000000 7 H 2.413330 0.000000 8 H 4.267599 2.477163 0.000000 9 C 3.563099 3.993585 3.475469 0.000000 10 H 4.214695 4.726708 4.083608 1.086150 0.000000 11 H 4.213816 4.725641 4.083168 1.086159 1.735671 12 C 2.209800 3.475481 3.993584 1.562187 2.179608 13 H 2.515356 4.083598 4.726685 2.179605 2.869788 14 H 2.515766 4.083190 4.725652 2.179654 2.285937 11 12 13 14 11 H 0.000000 12 C 2.179647 0.000000 13 H 2.285922 1.086149 0.000000 14 H 2.870608 1.086157 1.735677 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 0.146707 -1.425988 -0.000122 2 6 0 0.146889 1.425973 0.000112 3 6 0 1.271219 0.737168 0.000159 4 6 0 1.271126 -0.737324 -0.000148 5 1 0 0.162591 -2.500499 -0.000319 6 1 0 0.162899 2.500483 0.000277 7 1 0 2.219940 1.238444 0.000396 8 1 0 2.219781 -1.238720 -0.000410 9 6 0 -1.225417 -0.781019 0.000359 10 1 0 -1.769674 -1.143230 -0.866999 11 1 0 -1.768664 -1.142483 0.868672 12 6 0 -1.225327 0.781168 -0.000357 13 1 0 -1.769509 1.143439 0.867021 14 1 0 -1.768546 1.142706 -0.868655 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0293055 5.0082902 2.5874008 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1815004966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\hexadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000024 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539664106 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 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 -0.000018566 0.000198057 0.000001511 2 6 -0.000174953 -0.000087677 -0.000000686 3 6 -0.000313607 -0.000243417 -0.000001803 4 6 0.000056908 0.000392259 0.000004089 5 1 0.000111264 0.000222499 0.000000559 6 1 -0.000138007 -0.000207896 -0.000001069 7 1 -0.000027366 -0.000175810 -0.000000582 8 1 0.000136796 0.000111716 -0.000000777 9 6 -0.000386147 -0.001750156 -0.000002104 10 1 0.000034301 0.000380684 -0.000077918 11 1 0.000031060 0.000383968 0.000074618 12 6 0.001316266 0.001215408 0.000000325 13 1 -0.000311113 -0.000220670 0.000078287 14 1 -0.000316836 -0.000218964 -0.000074449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750156 RMS 0.000425753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743889 RMS 0.000177603 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-04 DEPred=-9.43D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 1.4270D+00 9.5253D-02 Trust test= 1.09D+00 RLast= 3.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04641 0.04836 0.05952 Eigenvalues --- 0.06594 0.10460 0.10493 0.10503 0.12787 Eigenvalues --- 0.15611 0.15949 0.16000 0.16000 0.21987 Eigenvalues --- 0.22000 0.22737 0.33465 0.33716 0.33721 Eigenvalues --- 0.33737 0.35036 0.37230 0.37230 0.37230 Eigenvalues --- 0.38498 0.42327 0.43932 0.46446 0.46492 Eigenvalues --- 0.71325 RFO step: Lambda=-9.99463156D-06 EMin= 2.15183777D-02 Quartic linear search produced a step of 0.10695. Iteration 1 RMS(Cart)= 0.00097306 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49170 0.00000 -0.00094 0.00073 -0.00021 2.49148 R2 2.03075 -0.00025 0.00003 -0.00075 -0.00072 2.03003 R3 2.86511 0.00008 0.00002 0.00063 0.00065 2.86576 R4 2.49170 0.00000 -0.00094 0.00073 -0.00021 2.49148 R5 2.03076 -0.00025 0.00003 -0.00075 -0.00073 2.03003 R6 2.86513 0.00007 0.00002 0.00061 0.00063 2.86577 R7 2.78639 -0.00067 -0.00018 -0.00135 -0.00153 2.78486 R8 2.02770 -0.00013 0.00012 -0.00044 -0.00032 2.02738 R9 2.02769 -0.00013 0.00012 -0.00043 -0.00031 2.02738 R10 2.05253 -0.00026 -0.00020 -0.00069 -0.00089 2.05164 R11 2.05254 -0.00026 -0.00020 -0.00069 -0.00089 2.05165 R12 2.95211 0.00074 0.00043 0.00251 0.00294 2.95505 R13 2.05252 -0.00026 -0.00020 -0.00069 -0.00089 2.05164 R14 2.05254 -0.00026 -0.00020 -0.00069 -0.00089 2.05165 A1 2.10555 -0.00013 -0.00009 -0.00048 -0.00056 2.10499 A2 2.15266 0.00022 -0.00016 0.00116 0.00100 2.15366 A3 2.02498 -0.00009 0.00025 -0.00069 -0.00044 2.02454 A4 2.10556 -0.00013 -0.00009 -0.00048 -0.00057 2.10499 A5 2.15265 0.00022 -0.00016 0.00116 0.00100 2.15366 A6 2.02498 -0.00009 0.00025 -0.00068 -0.00044 2.02454 A7 2.12039 0.00004 0.00026 -0.00025 0.00000 2.12040 A8 2.10585 0.00010 -0.00010 0.00105 0.00096 2.10680 A9 2.05694 -0.00014 -0.00016 -0.00080 -0.00096 2.05598 A10 2.12039 0.00004 0.00026 -0.00025 0.00000 2.12040 A11 2.10585 0.00010 -0.00010 0.00105 0.00096 2.10680 A12 2.05695 -0.00014 -0.00016 -0.00080 -0.00096 2.05599 A13 1.88743 0.00019 -0.00005 0.00114 0.00108 1.88852 A14 1.88739 0.00019 -0.00005 0.00115 0.00110 1.88848 A15 2.01014 -0.00026 -0.00010 -0.00091 -0.00101 2.00913 A16 1.85125 0.00012 0.00113 0.00188 0.00301 1.85427 A17 1.91043 -0.00011 -0.00041 -0.00148 -0.00189 1.90854 A18 1.91048 -0.00011 -0.00040 -0.00148 -0.00188 1.90859 A19 2.01013 -0.00025 -0.00010 -0.00091 -0.00100 2.00913 A20 1.88742 0.00019 -0.00005 0.00115 0.00110 1.88851 A21 1.88739 0.00019 -0.00005 0.00114 0.00109 1.88848 A22 1.91043 -0.00011 -0.00041 -0.00148 -0.00189 1.90854 A23 1.91049 -0.00011 -0.00041 -0.00148 -0.00189 1.90860 A24 1.85127 0.00012 0.00113 0.00188 0.00301 1.85427 D1 -3.14156 0.00000 -0.00001 0.00007 0.00006 -3.14150 D2 0.00005 0.00000 0.00001 -0.00003 -0.00002 0.00003 D3 -0.00011 0.00000 -0.00001 0.00006 0.00005 -0.00007 D4 3.14150 0.00000 0.00001 -0.00005 -0.00004 3.14146 D5 2.14368 -0.00017 -0.00063 -0.00164 -0.00227 2.14141 D6 -2.14202 0.00017 0.00064 0.00172 0.00237 -2.13966 D7 0.00084 0.00000 0.00001 0.00005 0.00006 0.00090 D8 -0.99805 -0.00017 -0.00063 -0.00165 -0.00229 -1.00033 D9 0.99943 0.00017 0.00064 0.00171 0.00235 1.00179 D10 -3.14089 0.00000 0.00001 0.00004 0.00004 -3.14084 D11 -3.14153 0.00000 -0.00001 0.00005 0.00004 -3.14148 D12 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D13 -0.00008 0.00000 -0.00001 0.00005 0.00004 -0.00004 D14 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D15 0.00081 0.00000 0.00001 0.00005 0.00006 0.00087 D16 2.14363 -0.00017 -0.00063 -0.00163 -0.00226 2.14138 D17 -2.14207 0.00017 0.00065 0.00173 0.00238 -2.13969 D18 -3.14092 0.00000 0.00001 0.00005 0.00006 -3.14086 D19 -0.99810 -0.00017 -0.00063 -0.00163 -0.00226 -1.00036 D20 0.99939 0.00017 0.00064 0.00173 0.00238 1.00177 D21 -0.00032 0.00000 0.00001 -0.00011 -0.00010 -0.00042 D22 3.14126 0.00000 0.00000 -0.00002 -0.00002 3.14124 D23 3.14130 0.00000 0.00000 -0.00007 -0.00007 3.14123 D24 -0.00031 0.00000 -0.00002 0.00003 0.00001 -0.00030 D25 -0.00112 0.00000 -0.00001 -0.00010 -0.00010 -0.00123 D26 -2.13161 0.00001 0.00045 0.00019 0.00063 -2.13097 D27 2.12937 -0.00001 -0.00046 -0.00039 -0.00085 2.12853 D28 -2.13164 0.00001 0.00045 0.00021 0.00065 -2.13098 D29 2.02106 0.00002 0.00090 0.00050 0.00139 2.02245 D30 -0.00114 0.00000 0.00000 -0.00009 -0.00009 -0.00123 D31 2.12936 -0.00001 -0.00046 -0.00038 -0.00084 2.12853 D32 -0.00112 0.00000 -0.00001 -0.00010 -0.00010 -0.00122 D33 -2.02332 -0.00003 -0.00091 -0.00068 -0.00158 -2.02491 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.002653 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-6.009681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672157 -0.210508 -0.000009 2 6 0 0.753501 2.258488 -0.001236 3 6 0 -0.564492 2.224283 -0.001634 4 6 0 -1.301404 0.948079 -0.000755 5 1 0 -1.223603 -1.132414 0.000544 6 1 0 1.276280 3.196947 -0.001788 7 1 0 -1.136146 3.132139 -0.002556 8 1 0 -2.373453 0.989336 -0.000801 9 6 0 0.838820 -0.339740 -0.000065 10 1 0 1.129366 -0.923090 0.868260 11 1 0 1.129295 -0.922790 -0.868625 12 6 0 1.620770 1.014458 0.000186 13 1 0 2.271983 1.054007 -0.867603 14 1 0 2.270204 1.054787 0.869283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851043 0.000000 3 C 2.437171 1.318437 0.000000 4 C 1.318437 2.437172 1.473682 0.000000 5 H 1.074246 3.925196 3.420797 2.081948 0.000000 6 H 3.925195 1.074245 2.081949 3.420798 4.999279 7 H 3.374697 2.081834 1.072843 2.190304 4.265451 8 H 2.081835 3.374698 2.190305 1.072843 2.413293 9 C 1.516494 2.599628 2.922927 2.497807 2.209508 10 H 2.123005 3.319598 3.678563 3.188275 2.516587 11 H 2.122986 3.318752 3.677589 3.187734 2.517047 12 C 2.599627 1.516498 2.497809 2.922928 3.563639 13 H 3.319590 2.123006 3.188265 3.678551 4.213459 14 H 3.318754 2.122989 3.187744 3.677599 4.212510 6 7 8 9 10 6 H 0.000000 7 H 2.413296 0.000000 8 H 4.265454 2.474376 0.000000 9 C 3.563639 3.994301 3.476370 0.000000 10 H 4.213462 4.726071 4.084407 1.085680 0.000000 11 H 4.212510 4.724908 4.083944 1.085689 1.736885 12 C 2.209509 3.476372 3.994302 1.563745 2.179248 13 H 2.516595 4.084395 4.726056 2.179245 2.868398 14 H 2.517041 4.083958 4.724921 2.179295 2.283310 11 12 13 14 11 H 0.000000 12 C 2.179292 0.000000 13 H 2.283301 1.085680 0.000000 14 H 2.869287 1.085688 1.736887 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 0.147073 -1.425522 -0.000129 2 6 0 0.147102 1.425521 0.000118 3 6 0 1.271370 0.736829 0.000188 4 6 0 1.271355 -0.736854 -0.000184 5 1 0 0.163615 -2.499640 -0.000320 6 1 0 0.163663 2.499638 0.000293 7 1 0 2.220398 1.237165 0.000461 8 1 0 2.220373 -1.237210 -0.000444 9 6 0 -1.226046 -0.781861 0.000396 10 1 0 -1.769800 -1.142046 -0.867532 11 1 0 -1.768716 -1.141225 0.869353 12 6 0 -1.226032 0.781884 -0.000392 13 1 0 -1.769765 1.142075 0.867547 14 1 0 -1.768707 1.141263 -0.869339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0313026 5.0050818 2.5871848 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1790889617 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\hexadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000026 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539670347 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0017 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 0.000169164 -0.000095246 0.000002620 2 6 0.000168210 -0.000100864 -0.000002914 3 6 -0.000197280 -0.000203340 0.000004543 4 6 0.000077818 0.000272532 -0.000005409 5 1 -0.000040438 -0.000058798 0.000001921 6 1 0.000030505 0.000064708 -0.000002498 7 1 0.000059636 0.000028423 -0.000000548 8 1 0.000005442 -0.000065795 0.000001565 9 6 -0.000380747 -0.000351997 -0.000001211 10 1 -0.000006290 -0.000013680 -0.000023931 11 1 -0.000011080 -0.000009899 0.000019731 12 6 0.000112572 0.000507140 0.000001334 13 1 0.000009019 0.000012683 0.000024225 14 1 0.000003471 0.000014133 -0.000019428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507140 RMS 0.000137782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474078 RMS 0.000070445 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 1 2 3 4 5 6 DE= -6.24D-06 DEPred=-6.01D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.4270D+00 3.1750D-02 Trust test= 1.04D+00 RLast= 1.06D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04651 0.04846 0.06014 Eigenvalues --- 0.06604 0.10396 0.10442 0.10479 0.12777 Eigenvalues --- 0.15753 0.16000 0.16000 0.16355 0.21992 Eigenvalues --- 0.22000 0.23586 0.31367 0.33717 0.33721 Eigenvalues --- 0.33798 0.35163 0.37230 0.37230 0.37230 Eigenvalues --- 0.38066 0.41603 0.42326 0.46452 0.48302 Eigenvalues --- 0.69859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.62228633D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04496 -0.04496 Iteration 1 RMS(Cart)= 0.00023124 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49148 0.00009 -0.00001 0.00008 0.00007 2.49155 R2 2.03003 0.00007 -0.00003 0.00021 0.00017 2.03020 R3 2.86576 -0.00016 0.00003 -0.00031 -0.00029 2.86547 R4 2.49148 0.00009 -0.00001 0.00008 0.00007 2.49155 R5 2.03003 0.00007 -0.00003 0.00021 0.00017 2.03020 R6 2.86577 -0.00017 0.00003 -0.00032 -0.00029 2.86547 R7 2.78486 -0.00010 -0.00007 -0.00029 -0.00036 2.78450 R8 2.02738 -0.00001 -0.00001 -0.00002 -0.00003 2.02734 R9 2.02738 -0.00001 -0.00001 -0.00002 -0.00003 2.02734 R10 2.05164 -0.00001 -0.00004 -0.00010 -0.00014 2.05150 R11 2.05165 -0.00001 -0.00004 -0.00010 -0.00014 2.05152 R12 2.95505 0.00047 0.00013 0.00122 0.00135 2.95640 R13 2.05164 -0.00001 -0.00004 -0.00010 -0.00014 2.05150 R14 2.05165 -0.00001 -0.00004 -0.00010 -0.00014 2.05152 A1 2.10499 0.00002 -0.00003 0.00009 0.00006 2.10505 A2 2.15366 -0.00004 0.00005 -0.00019 -0.00014 2.15352 A3 2.02454 0.00003 -0.00002 0.00010 0.00008 2.02462 A4 2.10499 0.00002 -0.00003 0.00008 0.00006 2.10505 A5 2.15366 -0.00004 0.00005 -0.00019 -0.00014 2.15352 A6 2.02454 0.00003 -0.00002 0.00010 0.00008 2.02462 A7 2.12040 0.00006 0.00000 0.00023 0.00023 2.12062 A8 2.10680 -0.00010 0.00004 -0.00048 -0.00044 2.10636 A9 2.05598 0.00004 -0.00004 0.00026 0.00022 2.05620 A10 2.12040 0.00006 0.00000 0.00023 0.00023 2.12062 A11 2.10680 -0.00010 0.00004 -0.00049 -0.00044 2.10636 A12 2.05599 0.00004 -0.00004 0.00026 0.00022 2.05620 A13 1.88852 0.00000 0.00005 0.00001 0.00005 1.88857 A14 1.88848 0.00000 0.00005 0.00000 0.00005 1.88853 A15 2.00913 -0.00002 -0.00005 -0.00004 -0.00008 2.00905 A16 1.85427 -0.00001 0.00014 0.00009 0.00023 1.85449 A17 1.90854 0.00002 -0.00008 -0.00003 -0.00011 1.90843 A18 1.90859 0.00002 -0.00008 -0.00002 -0.00010 1.90849 A19 2.00913 -0.00002 -0.00005 -0.00004 -0.00008 2.00905 A20 1.88851 0.00000 0.00005 0.00000 0.00005 1.88857 A21 1.88848 0.00000 0.00005 0.00000 0.00005 1.88853 A22 1.90854 0.00002 -0.00009 -0.00003 -0.00011 1.90843 A23 1.90860 0.00002 -0.00008 -0.00002 -0.00010 1.90849 A24 1.85427 -0.00002 0.00014 0.00009 0.00022 1.85450 D1 -3.14150 0.00000 0.00000 -0.00002 -0.00002 -3.14152 D2 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D3 -0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00009 D4 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148 D5 2.14141 0.00001 -0.00010 0.00001 -0.00009 2.14132 D6 -2.13966 -0.00001 0.00011 0.00012 0.00022 -2.13943 D7 0.00090 0.00000 0.00000 0.00007 0.00007 0.00097 D8 -1.00033 0.00001 -0.00010 0.00000 -0.00010 -1.00043 D9 1.00179 -0.00001 0.00011 0.00011 0.00022 1.00201 D10 -3.14084 0.00000 0.00000 0.00006 0.00006 -3.14078 D11 -3.14148 0.00000 0.00000 -0.00003 -0.00002 -3.14151 D12 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D13 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00008 D14 3.14149 0.00000 0.00000 -0.00002 -0.00002 3.14147 D15 0.00087 0.00000 0.00000 0.00008 0.00009 0.00096 D16 2.14138 0.00001 -0.00010 0.00003 -0.00008 2.14130 D17 -2.13969 -0.00001 0.00011 0.00013 0.00024 -2.13945 D18 -3.14086 0.00000 0.00000 0.00007 0.00007 -3.14079 D19 -1.00036 0.00001 -0.00010 0.00001 -0.00009 -1.00045 D20 1.00177 -0.00001 0.00011 0.00012 0.00023 1.00199 D21 -0.00042 0.00000 0.00000 0.00001 0.00000 -0.00042 D22 3.14124 0.00000 0.00000 -0.00003 -0.00004 3.14120 D23 3.14123 0.00000 0.00000 -0.00001 -0.00002 3.14122 D24 -0.00030 0.00000 0.00000 -0.00006 -0.00006 -0.00035 D25 -0.00123 0.00000 0.00000 -0.00009 -0.00009 -0.00132 D26 -2.13097 0.00000 0.00003 -0.00005 -0.00002 -2.13099 D27 2.12853 0.00000 -0.00004 -0.00013 -0.00017 2.12836 D28 -2.13098 0.00000 0.00003 -0.00005 -0.00002 -2.13100 D29 2.02245 0.00000 0.00006 -0.00001 0.00006 2.02251 D30 -0.00123 0.00000 0.00000 -0.00009 -0.00009 -0.00132 D31 2.12853 0.00000 -0.00004 -0.00013 -0.00017 2.12835 D32 -0.00122 0.00000 0.00000 -0.00009 -0.00010 -0.00132 D33 -2.02491 0.00000 -0.00007 -0.00017 -0.00024 -2.02515 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-4.701335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672220 -0.210679 0.000004 2 6 0 0.753618 2.258625 -0.001259 3 6 0 -0.564403 2.224123 -0.001644 4 6 0 -1.301221 0.948082 -0.000749 5 1 0 -1.223865 -1.132572 0.000583 6 1 0 1.276284 3.197252 -0.001846 7 1 0 -1.135851 3.132087 -0.002587 8 1 0 -2.373261 0.989109 -0.000750 9 6 0 0.838597 -0.340023 -0.000090 10 1 0 1.129161 -0.923254 0.868217 11 1 0 1.129047 -0.922877 -0.868699 12 6 0 1.620902 1.014794 0.000213 13 1 0 2.272029 1.054266 -0.867553 14 1 0 2.270148 1.055047 0.869362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851399 0.000000 3 C 2.437188 1.318472 0.000000 4 C 1.318472 2.437188 1.473493 0.000000 5 H 1.074337 3.925641 3.420862 2.082092 0.000000 6 H 3.925641 1.074337 2.082092 3.420862 4.999812 7 H 3.374766 2.081593 1.072825 2.190258 4.265568 8 H 2.081593 3.374765 2.190258 1.072825 2.413014 9 C 1.516343 2.600037 2.922885 2.497606 2.209499 10 H 2.122859 3.319846 3.678423 3.188064 2.516611 11 H 2.122836 3.318938 3.677385 3.187480 2.517106 12 C 2.600037 1.516344 2.497606 2.922884 3.564251 13 H 3.319841 2.122856 3.188058 3.678416 4.213929 14 H 3.318942 2.122839 3.187486 3.677392 4.212906 6 7 8 9 10 6 H 0.000000 7 H 2.413014 0.000000 8 H 4.265568 2.474580 0.000000 9 C 3.564251 3.994246 3.476006 0.000000 10 H 4.213932 4.725925 4.084016 1.085607 0.000000 11 H 4.212905 4.724684 4.083526 1.085616 1.736916 12 C 2.209499 3.476007 3.994245 1.564459 2.179741 13 H 2.516614 4.084012 4.725919 2.179739 2.868733 14 H 2.517104 4.083530 4.724689 2.179795 2.283753 11 12 13 14 11 H 0.000000 12 C 2.179793 0.000000 13 H 2.283747 1.085607 0.000000 14 H 2.869695 1.085616 1.736916 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 0.147077 -1.425700 -0.000136 2 6 0 0.147097 1.425698 0.000133 3 6 0 1.271242 0.736738 0.000193 4 6 0 1.271232 -0.736755 -0.000189 5 1 0 0.163802 -2.499907 -0.000349 6 1 0 0.163836 2.499905 0.000336 7 1 0 2.220144 1.237275 0.000484 8 1 0 2.220127 -1.237305 -0.000490 9 6 0 -1.225960 -0.782221 0.000424 10 1 0 -1.769671 -1.142301 -0.867484 11 1 0 -1.768510 -1.141425 0.869432 12 6 0 -1.225950 0.782238 -0.000424 13 1 0 -1.769648 1.142322 0.867490 14 1 0 -1.768502 1.141451 -0.869426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299213 5.0059228 2.5870470 Standard basis: 3-21G (6D, 7F) There are 70 symmetry adapted cartesian basis functions of A symmetry. There are 70 symmetry adapted basis functions of A symmetry. 70 basis functions, 114 primitive gaussians, 70 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1745284048 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 70 RedAO= T EigKep= 3.05D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Real\hexadiene_321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3953347. 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(RHF) = -230.539670948 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0017 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 0.000120083 -0.000057901 0.000002517 2 6 0.000110517 -0.000075363 -0.000001985 3 6 -0.000095470 -0.000060829 0.000000864 4 6 0.000004991 0.000112958 0.000000010 5 1 -0.000010762 0.000004821 0.000001559 6 1 -0.000009538 0.000006969 -0.000001703 7 1 0.000009898 0.000020690 -0.000000627 8 1 -0.000012929 -0.000018935 0.000000031 9 6 -0.000207000 -0.000063151 -0.000000732 10 1 0.000029156 -0.000035636 0.000005358 11 1 0.000024947 -0.000031315 -0.000010274 12 6 -0.000049080 0.000211068 -0.000000244 13 1 0.000045805 -0.000007529 -0.000005209 14 1 0.000039381 -0.000005846 0.000010436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211068 RMS 0.000062515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149298 RMS 0.000027535 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 1 2 3 4 5 6 7 DE= -6.01D-07 DEPred=-4.70D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.87D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.02136 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02156 0.02156 0.04651 0.04847 0.06604 Eigenvalues --- 0.06634 0.09459 0.10440 0.10477 0.12776 Eigenvalues --- 0.15567 0.16000 0.16000 0.16221 0.21992 Eigenvalues --- 0.22000 0.23862 0.27709 0.33717 0.33721 Eigenvalues --- 0.34101 0.35273 0.36606 0.37230 0.37230 Eigenvalues --- 0.37230 0.39002 0.42327 0.46381 0.46454 Eigenvalues --- 0.69721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.06499430D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38788 -0.39259 0.00471 Iteration 1 RMS(Cart)= 0.00012283 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49155 0.00006 0.00003 0.00010 0.00012 2.49168 R2 2.03020 0.00000 0.00007 -0.00005 0.00002 2.03022 R3 2.86547 -0.00008 -0.00011 -0.00017 -0.00029 2.86519 R4 2.49155 0.00006 0.00003 0.00010 0.00012 2.49168 R5 2.03020 0.00000 0.00007 -0.00005 0.00002 2.03022 R6 2.86547 -0.00008 -0.00012 -0.00017 -0.00029 2.86519 R7 2.78450 -0.00005 -0.00013 -0.00011 -0.00025 2.78425 R8 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R9 2.02734 0.00001 -0.00001 0.00006 0.00005 2.02739 R10 2.05150 0.00003 -0.00005 0.00011 0.00006 2.05156 R11 2.05152 0.00003 -0.00005 0.00011 0.00006 2.05158 R12 2.95640 0.00015 0.00051 0.00012 0.00063 2.95703 R13 2.05150 0.00003 -0.00005 0.00011 0.00006 2.05156 R14 2.05152 0.00003 -0.00005 0.00011 0.00006 2.05158 A1 2.10505 -0.00002 0.00003 -0.00016 -0.00013 2.10492 A2 2.15352 0.00001 -0.00006 0.00009 0.00003 2.15355 A3 2.02462 0.00001 0.00003 0.00006 0.00009 2.02472 A4 2.10505 -0.00002 0.00003 -0.00015 -0.00013 2.10492 A5 2.15352 0.00001 -0.00006 0.00009 0.00003 2.15355 A6 2.02462 0.00001 0.00003 0.00006 0.00009 2.02472 A7 2.12062 0.00000 0.00009 -0.00005 0.00003 2.12066 A8 2.10636 -0.00002 -0.00018 -0.00003 -0.00021 2.10616 A9 2.05620 0.00002 0.00009 0.00008 0.00017 2.05637 A10 2.12062 0.00000 0.00009 -0.00005 0.00003 2.12066 A11 2.10636 -0.00002 -0.00018 -0.00003 -0.00021 2.10616 A12 2.05620 0.00002 0.00009 0.00008 0.00017 2.05637 A13 1.88857 0.00001 0.00002 0.00018 0.00020 1.88877 A14 1.88853 0.00001 0.00001 0.00019 0.00020 1.88873 A15 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A16 1.85449 -0.00002 0.00007 -0.00023 -0.00016 1.85433 A17 1.90843 0.00000 -0.00003 -0.00006 -0.00009 1.90834 A18 1.90849 0.00000 -0.00003 -0.00006 -0.00009 1.90840 A19 2.00905 -0.00001 -0.00003 -0.00004 -0.00007 2.00898 A20 1.88857 0.00001 0.00002 0.00019 0.00020 1.88877 A21 1.88853 0.00001 0.00001 0.00019 0.00020 1.88873 A22 1.90843 0.00000 -0.00003 -0.00006 -0.00009 1.90834 A23 1.90849 0.00000 -0.00003 -0.00006 -0.00009 1.90840 A24 1.85450 -0.00002 0.00007 -0.00023 -0.00016 1.85433 D1 -3.14152 0.00000 -0.00001 0.00004 0.00003 -3.14149 D2 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 D3 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00008 D4 3.14148 0.00000 0.00001 -0.00003 -0.00003 3.14145 D5 2.14132 0.00001 -0.00003 0.00011 0.00008 2.14140 D6 -2.13943 0.00000 0.00008 0.00003 0.00010 -2.13933 D7 0.00097 0.00000 0.00003 0.00007 0.00010 0.00107 D8 -1.00043 0.00001 -0.00003 0.00009 0.00007 -1.00037 D9 1.00201 0.00000 0.00007 0.00001 0.00009 1.00209 D10 -3.14078 0.00000 0.00002 0.00006 0.00008 -3.14070 D11 -3.14151 0.00000 -0.00001 0.00003 0.00002 -3.14149 D12 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D13 -0.00008 0.00000 -0.00002 0.00002 0.00001 -0.00007 D14 3.14147 0.00000 -0.00001 0.00000 -0.00001 3.14147 D15 0.00096 0.00000 0.00003 0.00007 0.00010 0.00106 D16 2.14130 0.00001 -0.00002 0.00011 0.00009 2.14139 D17 -2.13945 0.00000 0.00008 0.00003 0.00011 -2.13934 D18 -3.14079 0.00000 0.00003 0.00006 0.00009 -3.14070 D19 -1.00045 0.00001 -0.00002 0.00010 0.00008 -1.00037 D20 1.00199 0.00000 0.00008 0.00002 0.00010 1.00209 D21 -0.00042 0.00000 0.00000 -0.00007 -0.00007 -0.00049 D22 3.14120 0.00000 -0.00001 -0.00002 -0.00003 3.14116 D23 3.14122 0.00000 -0.00001 -0.00005 -0.00006 3.14116 D24 -0.00035 0.00000 -0.00002 0.00000 -0.00002 -0.00037 D25 -0.00132 0.00000 -0.00004 -0.00011 -0.00015 -0.00147 D26 -2.13099 -0.00001 -0.00001 -0.00028 -0.00030 -2.13129 D27 2.12836 0.00001 -0.00006 0.00006 0.00000 2.12836 D28 -2.13100 -0.00001 -0.00001 -0.00028 -0.00029 -2.13129 D29 2.02251 -0.00002 0.00002 -0.00045 -0.00044 2.02207 D30 -0.00132 0.00000 -0.00003 -0.00011 -0.00014 -0.00146 D31 2.12835 0.00001 -0.00006 0.00007 0.00001 2.12836 D32 -0.00132 0.00000 -0.00004 -0.00011 -0.00014 -0.00146 D33 -2.02515 0.00002 -0.00009 0.00024 0.00015 -2.02500 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.162150D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3185 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5163 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3185 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.0743 -DE/DX = 0.0 ! ! R6 R(2,12) 1.5163 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.4735 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0728 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0728 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5645 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.0856 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0856 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.6103 -DE/DX = 0.0 ! ! A2 A(4,1,9) 123.3874 -DE/DX = 0.0 ! ! A3 A(5,1,9) 116.0023 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.6103 -DE/DX = 0.0 ! ! A5 A(3,2,12) 123.3874 -DE/DX = 0.0 ! ! A6 A(6,2,12) 116.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.5027 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.6857 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.8116 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.5027 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.6857 -DE/DX = 0.0 ! ! A12 A(3,4,8) 117.8116 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.2071 -DE/DX = 0.0 ! ! A14 A(1,9,11) 108.2049 -DE/DX = 0.0 ! ! A15 A(1,9,12) 115.1099 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.2547 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3449 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.3485 -DE/DX = 0.0 ! ! A19 A(2,12,9) 115.1099 -DE/DX = 0.0 ! ! A20 A(2,12,13) 108.2069 -DE/DX = 0.0 ! ! A21 A(2,12,14) 108.205 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3448 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3486 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.2548 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.9958 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.0028 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -0.005 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 179.9935 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) 122.6884 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) -122.5804 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 0.0554 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) -57.3205 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) 57.4107 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -179.9534 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -179.9952 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.0024 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) -0.0045 -DE/DX = 0.0 ! ! D14 D(12,2,3,7) 179.9931 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) 0.0549 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 122.6875 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -122.5812 -DE/DX = 0.0 ! ! D18 D(6,2,12,9) -179.954 -DE/DX = 0.0 ! ! D19 D(6,2,12,13) -57.3214 -DE/DX = 0.0 ! ! D20 D(6,2,12,14) 57.4098 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -0.0239 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 179.9775 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 179.9784 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -0.0202 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -0.0757 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -122.097 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 121.9461 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) -122.0974 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 115.8813 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -0.0756 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) 121.9457 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -0.0755 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -116.0324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672220 -0.210679 0.000004 2 6 0 0.753618 2.258625 -0.001259 3 6 0 -0.564403 2.224123 -0.001644 4 6 0 -1.301221 0.948082 -0.000749 5 1 0 -1.223865 -1.132572 0.000583 6 1 0 1.276284 3.197252 -0.001846 7 1 0 -1.135851 3.132087 -0.002587 8 1 0 -2.373261 0.989109 -0.000750 9 6 0 0.838597 -0.340023 -0.000090 10 1 0 1.129161 -0.923254 0.868217 11 1 0 1.129047 -0.922877 -0.868699 12 6 0 1.620902 1.014794 0.000213 13 1 0 2.272029 1.054266 -0.867553 14 1 0 2.270148 1.055047 0.869362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.851399 0.000000 3 C 2.437188 1.318472 0.000000 4 C 1.318472 2.437188 1.473493 0.000000 5 H 1.074337 3.925641 3.420862 2.082092 0.000000 6 H 3.925641 1.074337 2.082092 3.420862 4.999812 7 H 3.374766 2.081593 1.072825 2.190258 4.265568 8 H 2.081593 3.374765 2.190258 1.072825 2.413014 9 C 1.516343 2.600037 2.922885 2.497606 2.209499 10 H 2.122859 3.319846 3.678423 3.188064 2.516611 11 H 2.122836 3.318938 3.677385 3.187480 2.517106 12 C 2.600037 1.516344 2.497606 2.922884 3.564251 13 H 3.319841 2.122856 3.188058 3.678416 4.213929 14 H 3.318942 2.122839 3.187486 3.677392 4.212906 6 7 8 9 10 6 H 0.000000 7 H 2.413014 0.000000 8 H 4.265568 2.474580 0.000000 9 C 3.564251 3.994246 3.476006 0.000000 10 H 4.213932 4.725925 4.084016 1.085607 0.000000 11 H 4.212905 4.724684 4.083526 1.085616 1.736916 12 C 2.209499 3.476007 3.994245 1.564459 2.179741 13 H 2.516614 4.084012 4.725919 2.179739 2.868733 14 H 2.517104 4.083530 4.724689 2.179795 2.283753 11 12 13 14 11 H 0.000000 12 C 2.179793 0.000000 13 H 2.283747 1.085607 0.000000 14 H 2.869695 1.085616 1.736916 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 0.147077 -1.425700 -0.000136 2 6 0 0.147097 1.425698 0.000133 3 6 0 1.271242 0.736738 0.000193 4 6 0 1.271232 -0.736755 -0.000189 5 1 0 0.163802 -2.499907 -0.000349 6 1 0 0.163836 2.499905 0.000336 7 1 0 2.220144 1.237275 0.000484 8 1 0 2.220127 -1.237305 -0.000490 9 6 0 -1.225960 -0.782221 0.000424 10 1 0 -1.769671 -1.142301 -0.867484 11 1 0 -1.768510 -1.141425 0.869432 12 6 0 -1.225950 0.782238 -0.000424 13 1 0 -1.769648 1.142322 0.867490 14 1 0 -1.768502 1.141451 -0.869426 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0299213 5.0059228 2.5870470 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16982 -11.16949 -11.16834 -11.16812 -11.16323 Alpha occ. eigenvalues -- -11.16270 -1.12514 -1.01449 -1.00483 -0.85587 Alpha occ. eigenvalues -- -0.80133 -0.69035 -0.65401 -0.62314 -0.59197 Alpha occ. eigenvalues -- -0.58208 -0.53225 -0.51340 -0.46871 -0.44997 Alpha occ. eigenvalues -- -0.42894 -0.29885 Alpha virt. eigenvalues -- 0.13778 0.26103 0.29179 0.30297 0.30702 Alpha virt. eigenvalues -- 0.32730 0.35387 0.35462 0.38244 0.42215 Alpha virt. eigenvalues -- 0.42665 0.44785 0.46471 0.55733 0.70355 Alpha virt. eigenvalues -- 0.79678 0.88191 0.91801 0.93981 0.98125 Alpha virt. eigenvalues -- 1.02452 1.04398 1.05380 1.07897 1.10924 Alpha virt. eigenvalues -- 1.11171 1.13615 1.13907 1.20270 1.24151 Alpha virt. eigenvalues -- 1.31903 1.32475 1.33586 1.36317 1.39266 Alpha virt. eigenvalues -- 1.41935 1.43939 1.44489 1.45718 1.54899 Alpha virt. eigenvalues -- 1.63534 1.70854 1.74625 1.81461 2.01516 Alpha virt. eigenvalues -- 2.19995 2.28932 2.89408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250847 -0.007348 -0.099247 0.556167 0.403410 -0.000159 2 C -0.007348 5.250846 0.556167 -0.099247 -0.000159 0.403410 3 C -0.099247 0.556167 5.207133 0.339165 0.002727 -0.041185 4 C 0.556167 -0.099247 0.339165 5.207133 -0.041185 0.002727 5 H 0.403410 -0.000159 0.002727 -0.041185 0.450301 0.000002 6 H -0.000159 0.403410 -0.041185 0.002727 0.000002 0.450301 7 H 0.002029 -0.037254 0.401642 -0.032098 -0.000035 -0.002129 8 H -0.037254 0.002029 -0.032098 0.401642 -0.002129 -0.000035 9 C 0.279404 -0.058186 0.002095 -0.086874 -0.036929 0.001981 10 H -0.050996 0.003112 -0.000160 0.001681 -0.000806 -0.000031 11 H -0.051017 0.003110 -0.000157 0.001671 -0.000799 -0.000031 12 C -0.058186 0.279405 -0.086874 0.002095 0.001981 -0.036929 13 H 0.003112 -0.050997 0.001681 -0.000160 -0.000031 -0.000806 14 H 0.003110 -0.051016 0.001671 -0.000157 -0.000031 -0.000799 7 8 9 10 11 12 1 C 0.002029 -0.037254 0.279404 -0.050996 -0.051017 -0.058186 2 C -0.037254 0.002029 -0.058186 0.003112 0.003110 0.279405 3 C 0.401642 -0.032098 0.002095 -0.000160 -0.000157 -0.086874 4 C -0.032098 0.401642 -0.086874 0.001681 0.001671 0.002095 5 H -0.000035 -0.002129 -0.036929 -0.000806 -0.000799 0.001981 6 H -0.002129 -0.000035 0.001981 -0.000031 -0.000031 -0.036929 7 H 0.437353 -0.000690 0.000082 -0.000001 -0.000001 0.002202 8 H -0.000690 0.437353 0.002202 -0.000045 -0.000045 0.000082 9 C 0.000082 0.002202 5.409492 0.389064 0.389051 0.248411 10 H -0.000001 -0.000045 0.389064 0.506378 -0.029242 -0.041089 11 H -0.000001 -0.000045 0.389051 -0.029242 0.506396 -0.041093 12 C 0.002202 0.000082 0.248411 -0.041089 -0.041093 5.409492 13 H -0.000045 -0.000001 -0.041089 0.002158 -0.005699 0.389064 14 H -0.000045 -0.000001 -0.041092 -0.005699 0.002165 0.389050 13 14 1 C 0.003112 0.003110 2 C -0.050997 -0.051016 3 C 0.001681 0.001671 4 C -0.000160 -0.000157 5 H -0.000031 -0.000031 6 H -0.000806 -0.000799 7 H -0.000045 -0.000045 8 H -0.000001 -0.000001 9 C -0.041089 -0.041092 10 H 0.002158 -0.005699 11 H -0.005699 0.002165 12 C 0.389064 0.389050 13 H 0.506379 -0.029242 14 H -0.029242 0.506396 Mulliken charges: 1 1 C -0.193870 2 C -0.193870 3 C -0.252559 4 C -0.252559 5 H 0.223683 6 H 0.223683 7 H 0.228991 8 H 0.228991 9 C -0.457610 10 H 0.225675 11 H 0.225691 12 C -0.457610 13 H 0.225675 14 H 0.225690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029813 2 C 0.029813 3 C -0.023568 4 C -0.023568 9 C -0.006245 12 C -0.006245 Electronic spatial extent (au): = 517.7868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5066 Y= 0.0000 Z= 0.0000 Tot= 0.5066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5505 YY= -34.7146 ZZ= -40.4222 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0119 YY= 1.8478 ZZ= -3.8598 XY= 0.0000 XZ= 0.0000 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4470 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.1280 XXY= 0.0000 XXZ= -0.0001 XZZ= -4.6949 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5101 YYYY= -299.5019 ZZZZ= -54.6311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= 0.0108 ZZZX= 0.0000 ZZZY= -0.0061 XXYY= -104.9123 XXZZ= -64.4007 YYZZ= -68.1910 XXYZ= 0.0091 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.181745284048D+02 E-N=-9.723055666002D+02 KE= 2.301512421835D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H8|SG2613|30-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Hexadiene _321G||0,1|C,-0.672219928,-0.2106786015,0.0000036028|C,0.7536177738,2. 258625021,-0.0012590997|C,-0.5644029162,2.2241229116,-0.001643866|C,-1 .301220926,0.948082234,-0.0007488026|H,-1.2238653865,-1.132571671,0.00 05832275|H,1.2762836378,3.1972515357,-0.0018455704|H,-1.1358506778,3.1 320871274,-0.0025869292|H,-2.373260759,0.9891085504,-0.0007499647|C,0. 8385966802,-0.3400229768,-0.0000900852|H,1.129160598,-0.9232539719,0.8 68216638|H,1.1290471871,-0.9228765185,-0.8686993256|C,1.6209019547,1.0 147943984,0.0002127481|H,2.2720293506,1.0542659821,-0.8675529553|H,2.2 701480113,1.0550467492,0.8693621723||Version=EM64W-G09RevD.01|State=1- A|HF=-230.5396709|RMSD=4.394e-009|RMSF=6.252e-005|Dipole=0.1726018,-0. 0996646,0.0001045|Quadrupole=1.4653215,1.4043301,-2.8696516,-0.052833, 0.0008092,-0.0029625|PG=C01 [X(C6H8)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 13:38:35 2015.