Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6000. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18675 -0.56964 0.85185 C 1.2048 0.00907 -0.14192 C 0.70924 1.37312 -0.68746 C -0.59937 1.75269 -0.64979 C -1.65968 0.92217 0.0965 C -1.29677 -0.19116 0.76315 H 0.47634 -1.38359 1.48315 H 1.32924 -0.689 -0.94324 H 1.4265 2.04943 -1.10345 H -0.89563 2.65453 -1.14356 H -2.68519 1.22721 0.08277 H -2.03952 -0.81245 1.21835 H 2.14406 0.16727 0.34559 H -0.09168 -1.23089 0.05804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5359 estimate D2E/DX2 ! ! R2 R(1,6) 1.5336 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5504 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3631 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5398 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3475 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7157 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.2737 estimate D2E/DX2 ! ! A3 A(2,1,14) 85.7162 estimate D2E/DX2 ! ! A4 A(6,1,7) 118.9253 estimate D2E/DX2 ! ! A5 A(6,1,14) 81.8302 estimate D2E/DX2 ! ! A6 A(7,1,14) 92.1799 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.3231 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.411 estimate D2E/DX2 ! ! A9 A(1,2,13) 110.0452 estimate D2E/DX2 ! ! A10 A(3,2,8) 110.3432 estimate D2E/DX2 ! ! A11 A(3,2,13) 108.1081 estimate D2E/DX2 ! ! A12 A(8,2,13) 109.6072 estimate D2E/DX2 ! ! A13 A(2,3,4) 122.8283 estimate D2E/DX2 ! ! A14 A(2,3,9) 118.5959 estimate D2E/DX2 ! ! A15 A(4,3,9) 118.5734 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.6206 estimate D2E/DX2 ! ! A17 A(3,4,10) 119.1939 estimate D2E/DX2 ! ! A18 A(5,4,10) 119.1833 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.9984 estimate D2E/DX2 ! ! A20 A(4,5,11) 119.9992 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.0021 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.5425 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.2374 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.2168 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 26.087 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -94.8439 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 145.293 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -165.9511 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 73.118 estimate D2E/DX2 ! ! D6 D(7,1,2,13) -46.7452 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 103.9493 estimate D2E/DX2 ! ! D8 D(14,1,2,8) -16.9816 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -136.8447 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -19.5621 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 159.7766 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 172.4347 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -8.2266 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -99.5957 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 79.743 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -20.5997 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 158.8326 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 99.1705 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -81.3972 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -140.9759 estimate D2E/DX2 ! ! D21 D(13,2,3,9) 38.4564 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 7.633 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -172.9208 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -171.7994 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 7.6469 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 1.7635 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -178.0165 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -177.6828 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 2.5372 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 4.1298 estimate D2E/DX2 ! ! D31 D(4,5,6,12) -175.209 estimate D2E/DX2 ! ! D32 D(11,5,6,1) -176.0902 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 4.571 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.186746 -0.569645 0.851855 2 6 0 1.204796 0.009072 -0.141919 3 6 0 0.709242 1.373121 -0.687461 4 6 0 -0.599368 1.752695 -0.649785 5 6 0 -1.659683 0.922172 0.096504 6 6 0 -1.296768 -0.191161 0.763147 7 1 0 0.476337 -1.383588 1.483150 8 1 0 1.329243 -0.689001 -0.943235 9 1 0 1.426497 2.049432 -1.103452 10 1 0 -0.895627 2.654533 -1.143564 11 1 0 -2.685189 1.227209 0.082773 12 1 0 -2.039523 -0.812453 1.218352 13 1 0 2.144056 0.167269 0.345589 14 1 0 -0.091675 -1.230885 0.058039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535879 0.000000 3 C 2.533147 1.550425 0.000000 4 C 2.875093 2.559913 1.363069 0.000000 5 C 2.491058 3.015930 2.535697 1.539799 0.000000 6 C 1.533601 2.667782 2.928364 2.502263 1.347454 7 H 1.070000 2.260753 3.516424 3.942439 3.435389 8 H 2.131172 1.070000 2.168448 3.125305 3.551142 9 H 3.495679 2.266444 1.070000 2.097140 3.497873 10 H 3.943165 3.523285 2.103724 1.070000 2.263321 11 H 3.473929 4.082442 3.483779 2.272317 1.070000 12 H 2.269262 3.612595 3.995568 3.484819 2.100416 13 H 2.151839 1.070000 2.140084 3.321252 3.885917 14 H 1.070000 1.805081 2.824551 3.108137 2.663791 6 7 8 9 10 6 C 0.000000 7 H 2.254814 0.000000 8 H 3.171043 2.664065 0.000000 9 H 3.990065 4.402152 2.744840 0.000000 10 H 3.448831 5.008826 4.021119 2.400004 0.000000 11 H 2.098189 4.332732 4.565109 4.357653 2.596861 12 H 1.070000 2.593427 4.004533 5.059096 4.348234 13 H 3.484551 2.545680 1.748767 2.481360 4.200444 14 H 1.740819 1.541719 1.820768 3.796629 4.145681 11 12 13 14 11 H 0.000000 12 H 2.422116 0.000000 13 H 4.951177 4.384507 0.000000 14 H 3.573395 2.305541 2.652549 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 -0.333948 -1.343644 -0.206541 2 6 0 -1.458703 -0.343954 0.100821 3 6 0 -0.943978 1.110254 -0.054606 4 6 0 0.379159 1.434614 -0.009256 5 6 0 1.474649 0.353189 0.028206 6 6 0 1.136482 -0.950271 -0.019393 7 1 0 -0.578037 -2.373231 -0.365510 8 1 0 -1.797554 -0.513657 1.101461 9 1 0 -1.657355 1.891835 -0.213110 10 1 0 0.663949 2.466018 -0.008468 11 1 0 2.504198 0.636717 0.095587 12 1 0 1.887438 -1.705526 0.083345 13 1 0 -2.270632 -0.484102 -0.581842 14 1 0 -0.273973 -1.479181 0.853144 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0828243 4.7645335 2.5371009 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.4803559868 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.39D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.342103206 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0097 ********************************************************************** 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) (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 -- -10.19437 -10.19133 -10.18287 -10.18070 -10.18012 Alpha occ. eigenvalues -- -10.17269 -0.83087 -0.74100 -0.73715 -0.62160 Alpha occ. eigenvalues -- -0.58127 -0.49855 -0.47990 -0.45486 -0.41643 Alpha occ. eigenvalues -- -0.40904 -0.39397 -0.34684 -0.33193 -0.31836 Alpha occ. eigenvalues -- -0.27526 -0.19264 Alpha virt. eigenvalues -- -0.00903 0.08218 0.09897 0.10933 0.14562 Alpha virt. eigenvalues -- 0.14915 0.16108 0.17393 0.19545 0.20914 Alpha virt. eigenvalues -- 0.23747 0.24520 0.26290 0.33083 0.40349 Alpha virt. eigenvalues -- 0.46917 0.50016 0.52522 0.54100 0.56548 Alpha virt. eigenvalues -- 0.58189 0.58993 0.61331 0.63370 0.65191 Alpha virt. eigenvalues -- 0.66336 0.68677 0.70851 0.76362 0.80495 Alpha virt. eigenvalues -- 0.84238 0.85440 0.86433 0.88828 0.89547 Alpha virt. eigenvalues -- 0.91671 0.93989 0.94872 0.95641 0.98507 Alpha virt. eigenvalues -- 1.04650 1.07784 1.11792 1.16649 1.28473 Alpha virt. eigenvalues -- 1.34147 1.38312 1.44147 1.47907 1.51215 Alpha virt. eigenvalues -- 1.54310 1.59521 1.61114 1.68801 1.81915 Alpha virt. eigenvalues -- 1.85663 1.90445 1.93621 1.96533 1.99574 Alpha virt. eigenvalues -- 2.03159 2.08219 2.12468 2.16131 2.17924 Alpha virt. eigenvalues -- 2.22413 2.32557 2.38445 2.43992 2.50349 Alpha virt. eigenvalues -- 2.53135 2.55192 2.59126 2.63512 2.68841 Alpha virt. eigenvalues -- 2.71414 2.92460 3.13965 4.06500 4.16425 Alpha virt. eigenvalues -- 4.19430 4.34587 4.40093 4.58050 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083506 0.335906 -0.030471 -0.011235 -0.046737 0.356913 2 C 0.335906 5.129414 0.339541 -0.031424 -0.029759 -0.005731 3 C -0.030471 0.339541 4.958442 0.660082 -0.023917 -0.035672 4 C -0.011235 -0.031424 0.660082 4.831843 0.417067 -0.033756 5 C -0.046737 -0.029759 -0.023917 0.417067 4.904512 0.637615 6 C 0.356913 -0.005731 -0.035672 -0.033756 0.637615 5.017494 7 H 0.374313 -0.036349 0.003863 0.000079 0.004143 -0.028854 8 H -0.053813 0.401970 -0.037790 -0.005830 0.002755 0.004499 9 H 0.002909 -0.048327 0.361233 -0.034947 0.004336 0.000562 10 H 0.000069 0.006227 -0.049965 0.360163 -0.044660 0.005439 11 H 0.004920 0.000173 0.004726 -0.040324 0.361420 -0.048584 12 H -0.044655 0.003806 0.000052 0.004584 -0.039412 0.362099 13 H -0.030240 0.360448 -0.026980 0.002044 0.000591 0.000980 14 H 0.352165 -0.077232 0.003483 0.002937 -0.009576 -0.078803 7 8 9 10 11 12 1 C 0.374313 -0.053813 0.002909 0.000069 0.004920 -0.044655 2 C -0.036349 0.401970 -0.048327 0.006227 0.000173 0.003806 3 C 0.003863 -0.037790 0.361233 -0.049965 0.004726 0.000052 4 C 0.000079 -0.005830 -0.034947 0.360163 -0.040324 0.004584 5 C 0.004143 0.002755 0.004336 -0.044660 0.361420 -0.039412 6 C -0.028854 0.004499 0.000562 0.005439 -0.048584 0.362099 7 H 0.575917 0.006055 -0.000091 0.000005 -0.000117 -0.002688 8 H 0.006055 0.602262 0.001979 -0.000129 0.000037 -0.000156 9 H -0.000091 0.001979 0.597195 -0.007908 -0.000137 0.000012 10 H 0.000005 -0.000129 -0.007908 0.611819 -0.003625 -0.000137 11 H -0.000117 0.000037 -0.000137 -0.003625 0.607541 -0.006842 12 H -0.002688 -0.000156 0.000012 -0.000137 -0.006842 0.587555 13 H -0.006781 -0.044789 -0.002905 -0.000173 0.000003 -0.000097 14 H -0.042062 -0.037760 -0.000336 -0.000034 -0.000429 -0.001782 13 14 1 C -0.030240 0.352165 2 C 0.360448 -0.077232 3 C -0.026980 0.003483 4 C 0.002044 0.002937 5 C 0.000591 -0.009576 6 C 0.000980 -0.078803 7 H -0.006781 -0.042062 8 H -0.044789 -0.037760 9 H -0.002905 -0.000336 10 H -0.000173 -0.000034 11 H 0.000003 -0.000429 12 H -0.000097 -0.001782 13 H 0.587455 0.008932 14 H 0.008932 0.670815 Mulliken charges: 1 1 C -0.293550 2 C -0.348663 3 C -0.126627 4 C -0.121282 5 C -0.138379 6 C -0.154202 7 H 0.152568 8 H 0.160708 9 H 0.126426 10 H 0.122908 11 H 0.121238 12 H 0.137661 13 H 0.151512 14 H 0.209681 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068699 2 C -0.036443 3 C -0.000201 4 C 0.001627 5 C -0.017141 6 C -0.016541 Electronic spatial extent (au): = 521.7009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3865 Y= -0.7518 Z= 0.6570 Tot= 1.0706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4345 YY= -33.4266 ZZ= -39.0978 XY= 0.0391 XZ= 0.2930 YZ= -1.0461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2185 YY= 2.2264 ZZ= -3.4448 XY= 0.0391 XZ= 0.2930 YZ= -1.0461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9831 YYY= -1.0070 ZZZ= 1.6836 XYY= 1.0929 XXY= 0.0279 XXZ= 0.0195 XZZ= -2.6573 YZZ= -1.7521 YYZ= 0.6600 XYZ= 0.3560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.7799 YYYY= -298.4651 ZZZZ= -52.7815 XXXY= -2.8215 XXXZ= 3.5065 YYYX= -0.3962 YYYZ= -2.0774 ZZZX= -1.0382 ZZZY= -1.8583 XXYY= -102.7087 XXZZ= -68.0347 YYZZ= -66.8597 XXYZ= -1.2061 YYXZ= 1.3145 ZZXY= 1.2973 N-N= 2.164803559868D+02 E-N=-9.726176129605D+02 KE= 2.311066120070D+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 -0.043264216 -0.035388721 -0.051792830 2 6 -0.008251042 0.056471488 0.017129151 3 6 -0.028119587 -0.013026009 0.008154204 4 6 0.001940776 -0.035952691 0.027559375 5 6 0.033554076 0.007618706 -0.018949508 6 6 0.022830382 0.048148686 0.016647423 7 1 0.009480473 0.005805146 0.030043751 8 1 0.011777045 -0.006051467 -0.015700897 9 1 0.009984827 0.004633360 -0.008438353 10 1 -0.005154855 0.012044192 -0.000963345 11 1 -0.011130035 0.002808448 -0.007145990 12 1 -0.003465752 -0.008550324 0.009801873 13 1 0.019414240 0.001391787 0.004356278 14 1 -0.009596330 -0.039952600 -0.010701131 ------------------------------------------------------------------- Cartesian Forces: Max 0.056471488 RMS 0.022613332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035942628 RMS 0.011177119 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 --- 0.00346 0.00751 0.00867 0.01248 0.01418 Eigenvalues --- 0.01552 0.01697 0.02102 0.04000 0.05659 Eigenvalues --- 0.05907 0.08807 0.09220 0.10980 0.15611 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.21164 Eigenvalues --- 0.21282 0.21999 0.27149 0.27713 0.28654 Eigenvalues --- 0.28737 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50443 Eigenvalues --- 0.53981 RFO step: Lambda=-5.40284261D-02 EMin= 3.46077634D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.07383978 RMS(Int)= 0.00595631 Iteration 2 RMS(Cart)= 0.00523216 RMS(Int)= 0.00375086 Iteration 3 RMS(Cart)= 0.00002705 RMS(Int)= 0.00375080 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00375080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90239 0.02356 0.00000 0.06997 0.07105 2.97344 R2 2.89809 -0.01249 0.00000 -0.02904 -0.02820 2.86988 R3 2.02201 0.01588 0.00000 0.03479 0.03479 2.05680 R4 2.02201 0.03513 0.00000 0.07698 0.07698 2.09899 R5 2.92988 -0.01387 0.00000 -0.03941 -0.03936 2.89051 R6 2.02201 0.01708 0.00000 0.03742 0.03742 2.05943 R7 2.02201 0.01923 0.00000 0.04215 0.04215 2.06416 R8 2.57583 -0.01957 0.00000 -0.03467 -0.03555 2.54028 R9 2.02201 0.01290 0.00000 0.02828 0.02828 2.05028 R10 2.90980 -0.03594 0.00000 -0.10447 -0.10552 2.80428 R11 2.02201 0.01202 0.00000 0.02635 0.02635 2.04836 R12 2.54632 -0.00475 0.00000 -0.00760 -0.00781 2.53851 R13 2.02201 0.01156 0.00000 0.02533 0.02533 2.04734 R14 2.02201 0.01154 0.00000 0.02529 0.02529 2.04730 A1 2.10689 -0.00708 0.00000 -0.00354 -0.01889 2.08800 A2 2.08172 0.00762 0.00000 0.04002 0.02148 2.10320 A3 1.49603 0.01901 0.00000 0.17867 0.18061 1.67664 A4 2.07564 0.00425 0.00000 0.02611 0.00845 2.08408 A5 1.42821 0.00610 0.00000 0.10713 0.11055 1.53876 A6 1.60884 -0.00334 0.00000 0.00879 0.00425 1.61310 A7 1.92550 -0.00473 0.00000 0.00349 0.00416 1.92966 A8 1.89213 0.00553 0.00000 0.02752 0.02721 1.91934 A9 1.92065 0.00589 0.00000 0.02990 0.02977 1.95043 A10 1.92585 -0.00211 0.00000 -0.01924 -0.01908 1.90678 A11 1.88684 0.00052 0.00000 -0.00786 -0.00893 1.87791 A12 1.91301 -0.00515 0.00000 -0.03421 -0.03473 1.87827 A13 2.14376 0.00413 0.00000 0.01577 0.01500 2.15876 A14 2.06989 -0.00472 0.00000 -0.01957 -0.01923 2.05066 A15 2.06950 0.00059 0.00000 0.00370 0.00406 2.07355 A16 2.12268 0.00765 0.00000 0.02026 0.01775 2.14043 A17 2.08033 -0.00101 0.00000 0.00198 0.00273 2.08305 A18 2.08014 -0.00667 0.00000 -0.02261 -0.02173 2.05841 A19 2.09437 0.00181 0.00000 0.00672 0.00497 2.09933 A20 2.09438 -0.00449 0.00000 -0.01896 -0.01846 2.07592 A21 2.09443 0.00269 0.00000 0.01238 0.01293 2.10736 A22 2.08641 0.00341 0.00000 0.02520 0.02510 2.11150 A23 2.09854 -0.00780 0.00000 -0.03937 -0.03976 2.05878 A24 2.09818 0.00436 0.00000 0.01371 0.01329 2.11147 D1 0.45530 -0.01676 0.00000 -0.19141 -0.18935 0.26596 D2 -1.65534 -0.01478 0.00000 -0.18727 -0.18580 -1.84114 D3 2.53584 -0.01538 0.00000 -0.18016 -0.17862 2.35722 D4 -2.89639 0.01000 0.00000 0.15456 0.15632 -2.74007 D5 1.27615 0.01198 0.00000 0.15870 0.15986 1.43601 D6 -0.81586 0.01138 0.00000 0.16581 0.16705 -0.64881 D7 1.81426 0.00375 0.00000 0.04729 0.04588 1.86013 D8 -0.29638 0.00573 0.00000 0.05143 0.04942 -0.24697 D9 -2.38839 0.00512 0.00000 0.05854 0.05661 -2.33179 D10 -0.34142 0.01948 0.00000 0.22991 0.22823 -0.11320 D11 2.78863 0.01680 0.00000 0.18475 0.18283 2.97146 D12 3.00955 -0.00760 0.00000 -0.11654 -0.11523 2.89433 D13 -0.14358 -0.01027 0.00000 -0.16170 -0.16062 -0.30420 D14 -1.73827 -0.00874 0.00000 -0.05088 -0.04928 -1.78755 D15 1.39178 -0.01142 0.00000 -0.09604 -0.09467 1.29711 D16 -0.35953 0.00458 0.00000 0.06724 0.06765 -0.29188 D17 2.77215 0.00432 0.00000 0.05532 0.05499 2.82714 D18 1.73085 0.00709 0.00000 0.09140 0.09183 1.82268 D19 -1.42065 0.00682 0.00000 0.07947 0.07917 -1.34148 D20 -2.46049 -0.00011 0.00000 0.03351 0.03427 -2.42622 D21 0.67119 -0.00037 0.00000 0.02159 0.02162 0.69281 D22 0.13322 0.00286 0.00000 0.02069 0.01986 0.15308 D23 -3.01804 -0.00040 0.00000 -0.02473 -0.02627 -3.04431 D24 -2.99846 0.00316 0.00000 0.03274 0.03280 -2.96567 D25 0.13346 -0.00010 0.00000 -0.01268 -0.01334 0.12013 D26 0.03078 0.00233 0.00000 0.01438 0.01272 0.04349 D27 -3.10697 -0.00138 0.00000 -0.02664 -0.02738 -3.13435 D28 -3.10115 0.00556 0.00000 0.05966 0.05810 -3.04305 D29 0.04428 0.00185 0.00000 0.01864 0.01801 0.06229 D30 0.07208 -0.01014 0.00000 -0.12683 -0.12810 -0.05602 D31 -3.05797 -0.00738 0.00000 -0.08133 -0.08099 -3.13896 D32 -3.07335 -0.00644 0.00000 -0.08588 -0.08735 3.12248 D33 0.07978 -0.00368 0.00000 -0.04038 -0.04023 0.03955 Item Value Threshold Converged? Maximum Force 0.035943 0.000450 NO RMS Force 0.011177 0.000300 NO Maximum Displacement 0.394006 0.001800 NO RMS Displacement 0.073869 0.001200 NO Predicted change in Energy=-3.953221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149192 -0.651353 0.780276 2 6 0 1.213031 0.030513 -0.157348 3 6 0 0.687426 1.367301 -0.683083 4 6 0 -0.608209 1.724036 -0.650021 5 6 0 -1.637257 0.935524 0.072090 6 6 0 -1.286725 -0.156956 0.770746 7 1 0 0.456908 -1.385049 1.523001 8 1 0 1.439823 -0.622717 -0.999683 9 1 0 1.412396 2.067588 -1.084532 10 1 0 -0.916879 2.648879 -1.123647 11 1 0 -2.666045 1.274681 0.053752 12 1 0 -2.028975 -0.742262 1.300086 13 1 0 2.149372 0.227970 0.369344 14 1 0 -0.154972 -1.439384 0.059010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573478 0.000000 3 C 2.550701 1.529595 0.000000 4 C 2.874349 2.535284 1.344256 0.000000 5 C 2.492209 2.999304 2.482109 1.483959 0.000000 6 C 1.518676 2.673066 2.886910 2.452977 1.343319 7 H 1.088411 2.323599 3.534880 3.939912 3.446118 8 H 2.198819 1.089804 2.150932 3.134319 3.611819 9 H 3.530699 2.247018 1.084963 2.095154 3.452495 10 H 3.956383 3.510854 2.100080 1.083944 2.210049 11 H 3.487550 4.079184 3.434715 2.220789 1.083406 12 H 2.241178 3.637568 3.970145 3.450235 2.115747 13 H 2.223239 1.092304 2.131423 3.298723 3.863619 14 H 1.110736 2.019614 3.022883 3.273435 2.799559 6 7 8 9 10 6 C 0.000000 7 H 2.261494 0.000000 8 H 3.284116 2.812687 0.000000 9 H 3.959281 4.430901 2.691783 0.000000 10 H 3.405617 5.016435 4.033951 2.401031 0.000000 11 H 2.113336 4.357257 4.644136 4.307907 2.516797 12 H 1.083383 2.577301 4.163628 5.042291 4.314057 13 H 3.480812 2.607142 1.761069 2.457862 4.182310 14 H 1.852580 1.587645 2.081142 4.007891 4.323550 11 12 13 14 11 H 0.000000 12 H 2.455050 0.000000 13 H 4.937959 4.389330 0.000000 14 H 3.697521 2.353324 2.861185 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 -0.411451 -1.349654 -0.126301 2 6 0 -1.487135 -0.218613 0.072405 3 6 0 -0.844545 1.163134 -0.059939 4 6 0 0.480232 1.379364 0.012400 5 6 0 1.471090 0.275017 0.039797 6 6 0 1.065283 -1.001769 -0.058415 7 1 0 -0.711404 -2.349232 -0.435349 8 1 0 -1.944860 -0.309164 1.057271 9 1 0 -1.502649 2.006180 -0.242470 10 1 0 0.853936 2.396778 0.000210 11 1 0 2.524910 0.517687 0.105706 12 1 0 1.778684 -1.816834 -0.037237 13 1 0 -2.285313 -0.284104 -0.670395 14 1 0 -0.354145 -1.646185 0.942587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0867495 4.8158810 2.5506977 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.5775617787 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.08D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 -0.000909 0.002474 0.033845 Ang= -3.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.380558684 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0103 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 -0.025057990 -0.044740449 -0.060092534 2 6 -0.010354846 0.026871286 0.021382222 3 6 -0.002307178 -0.005045820 0.000692010 4 6 -0.003933087 -0.006609772 0.009837250 5 6 0.009738358 0.001386910 -0.005924449 6 6 0.012628042 0.025673540 0.016933059 7 1 0.006892915 0.018191734 0.020718410 8 1 0.003732561 -0.002254960 -0.001671064 9 1 0.002503421 -0.001345581 -0.004868101 10 1 -0.000799396 0.003835316 0.001665057 11 1 -0.002511721 -0.000842825 -0.002985679 12 1 0.000214313 -0.001966335 0.003285568 13 1 0.003855336 -0.002173384 0.001877805 14 1 0.005399271 -0.010979660 -0.000849554 ------------------------------------------------------------------- Cartesian Forces: Max 0.060092534 RMS 0.015457453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011972402 RMS 0.005043617 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= -3.85D-02 DEPred=-3.95D-02 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.88D-01 DXNew= 5.0454D-01 2.0640D+00 Trust test= 9.73D-01 RLast= 6.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00742 0.00883 0.01267 0.01442 Eigenvalues --- 0.01571 0.01693 0.02093 0.03854 0.05505 Eigenvalues --- 0.05953 0.09062 0.09637 0.11668 0.15790 Eigenvalues --- 0.15894 0.15975 0.15990 0.16041 0.21003 Eigenvalues --- 0.21690 0.22065 0.26561 0.27408 0.28487 Eigenvalues --- 0.30550 0.36859 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37296 0.50414 Eigenvalues --- 0.53894 RFO step: Lambda=-2.67084979D-02 EMin= 3.07473798D-03 Quartic linear search produced a step of 1.02194. Iteration 1 RMS(Cart)= 0.07362260 RMS(Int)= 0.05134825 Iteration 2 RMS(Cart)= 0.03216457 RMS(Int)= 0.01794306 Iteration 3 RMS(Cart)= 0.00216204 RMS(Int)= 0.01782925 Iteration 4 RMS(Cart)= 0.00002738 RMS(Int)= 0.01782923 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.01782923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97344 -0.00535 0.07261 -0.09479 -0.01728 2.95616 R2 2.86988 -0.00521 -0.02882 0.00349 -0.02016 2.84972 R3 2.05680 0.00382 0.03556 -0.01799 0.01757 2.07437 R4 2.09899 0.00686 0.07867 -0.04663 0.03204 2.13103 R5 2.89051 -0.00589 -0.04023 0.00655 -0.03476 2.85575 R6 2.05943 0.00342 0.03825 -0.02231 0.01593 2.07537 R7 2.06416 0.00382 0.04307 -0.02527 0.01781 2.08196 R8 2.54028 -0.00242 -0.03633 0.02484 -0.01688 2.52340 R9 2.05028 0.00261 0.02890 -0.01676 0.01213 2.06242 R10 2.80428 -0.01075 -0.10784 0.04233 -0.07041 2.73387 R11 2.04836 0.00277 0.02693 -0.01415 0.01278 2.06113 R12 2.53851 -0.00159 -0.00798 0.00219 -0.00546 2.53304 R13 2.04734 0.00217 0.02589 -0.01571 0.01018 2.05752 R14 2.04730 0.00252 0.02585 -0.01418 0.01167 2.05896 A1 2.08800 -0.00367 -0.01930 0.00680 -0.07053 2.01747 A2 2.10320 -0.00027 0.02195 -0.03334 -0.09950 2.00370 A3 1.67664 0.00470 0.18457 -0.01102 0.17637 1.85301 A4 2.08408 0.00154 0.00863 -0.00973 -0.09469 1.98939 A5 1.53876 0.01095 0.11298 0.15797 0.27296 1.81173 A6 1.61310 0.00225 0.00435 0.12385 0.13493 1.74803 A7 1.92966 0.00368 0.00425 0.05051 0.05995 1.98961 A8 1.91934 -0.00322 0.02781 -0.06924 -0.04389 1.87545 A9 1.95043 0.00078 0.03043 -0.02405 0.00424 1.95466 A10 1.90678 0.00072 -0.01949 0.02456 0.00466 1.91144 A11 1.87791 -0.00112 -0.00913 0.01408 0.00110 1.87901 A12 1.87827 -0.00089 -0.03549 0.00584 -0.02988 1.84840 A13 2.15876 -0.00024 0.01533 -0.01042 -0.00048 2.15829 A14 2.05066 -0.00170 -0.01965 0.00062 -0.01663 2.03403 A15 2.07355 0.00192 0.00415 0.00942 0.01594 2.08949 A16 2.14043 -0.00076 0.01814 -0.02213 -0.01472 2.12571 A17 2.08305 0.00095 0.00279 0.00378 0.01044 2.09350 A18 2.05841 -0.00029 -0.02221 0.01776 -0.00015 2.05826 A19 2.09933 0.00062 0.00508 0.00344 0.00413 2.10346 A20 2.07592 -0.00083 -0.01887 0.01017 -0.00730 2.06861 A21 2.10736 0.00018 0.01321 -0.01344 0.00148 2.10884 A22 2.11150 0.00235 0.02565 0.00519 0.03570 2.14720 A23 2.05878 -0.00378 -0.04063 0.00149 -0.04260 2.01618 A24 2.11147 0.00134 0.01358 -0.00665 0.00361 2.11508 D1 0.26596 -0.01080 -0.19350 -0.13658 -0.31548 -0.04952 D2 -1.84114 -0.01197 -0.18988 -0.15467 -0.32993 -2.17107 D3 2.35722 -0.00922 -0.18254 -0.10060 -0.26798 2.08924 D4 -2.74007 0.00955 0.15975 0.17356 0.31907 -2.42101 D5 1.43601 0.00838 0.16337 0.15546 0.30461 1.74063 D6 -0.64881 0.01114 0.17072 0.20953 0.36656 -0.28224 D7 1.86013 0.00411 0.04688 0.04066 0.08835 1.94849 D8 -0.24697 0.00294 0.05050 0.02256 0.07390 -0.17307 D9 -2.33179 0.00570 0.05785 0.07663 0.13585 -2.19594 D10 -0.11320 0.01150 0.23323 0.10359 0.32236 0.20917 D11 2.97146 0.00972 0.18685 0.10393 0.27594 -3.03579 D12 2.89433 -0.00876 -0.11775 -0.20500 -0.30742 2.58691 D13 -0.30420 -0.01054 -0.16414 -0.20465 -0.35384 -0.65804 D14 -1.78755 -0.00004 -0.05036 0.02627 -0.02482 -1.81238 D15 1.29711 -0.00182 -0.09675 0.02661 -0.07125 1.22586 D16 -0.29188 0.00520 0.06913 0.10719 0.17787 -0.11401 D17 2.82714 0.00399 0.05620 0.08722 0.14380 2.97094 D18 1.82268 0.00400 0.09385 0.06917 0.16482 1.98750 D19 -1.34148 0.00279 0.08091 0.04921 0.13074 -1.21073 D20 -2.42622 0.00271 0.03503 0.09681 0.13255 -2.29367 D21 0.69281 0.00149 0.02209 0.07684 0.09848 0.79128 D22 0.15308 -0.00035 0.02030 -0.03667 -0.01694 0.13614 D23 -3.04431 -0.00239 -0.02685 -0.04868 -0.07826 -3.12257 D24 -2.96567 0.00092 0.03352 -0.01635 0.01856 -2.94710 D25 0.12013 -0.00112 -0.01363 -0.02836 -0.04275 0.07737 D26 0.04349 -0.00040 0.01300 -0.02550 -0.01546 0.02804 D27 -3.13435 -0.00134 -0.02798 -0.02050 -0.05097 3.09786 D28 -3.04305 0.00157 0.05938 -0.01324 0.04434 -2.99871 D29 0.06229 0.00063 0.01840 -0.00824 0.00882 0.07111 D30 -0.05602 -0.00526 -0.13091 -0.01502 -0.14968 -0.20570 D31 -3.13896 -0.00326 -0.08276 -0.01566 -0.09928 3.04495 D32 3.12248 -0.00428 -0.08927 -0.02062 -0.11315 3.00933 D33 0.03955 -0.00228 -0.04111 -0.02125 -0.06276 -0.02321 Item Value Threshold Converged? Maximum Force 0.011972 0.000450 NO RMS Force 0.005044 0.000300 NO Maximum Displacement 0.489676 0.001800 NO RMS Displacement 0.100845 0.001200 NO Predicted change in Energy=-3.109625D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092782 -0.785759 0.619997 2 6 0 1.170413 0.044805 -0.152025 3 6 0 0.657777 1.355256 -0.703070 4 6 0 -0.625110 1.723645 -0.663294 5 6 0 -1.614947 0.960794 0.065555 6 6 0 -1.259638 -0.132441 0.755004 7 1 0 0.451847 -1.262739 1.541153 8 1 0 1.540054 -0.580182 -0.975965 9 1 0 1.405705 2.041896 -1.103378 10 1 0 -0.931539 2.676916 -1.095745 11 1 0 -2.638006 1.332070 0.096725 12 1 0 -1.977344 -0.663725 1.379319 13 1 0 2.048107 0.266746 0.475826 14 1 0 -0.111016 -1.698510 -0.010112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564334 0.000000 3 C 2.579471 1.511200 0.000000 4 C 2.908490 2.510738 1.335325 0.000000 5 C 2.504833 2.940171 2.431391 1.446700 0.000000 6 C 1.508009 2.599858 2.831202 2.420589 1.340428 7 H 1.097709 2.256736 3.454394 3.864959 3.375370 8 H 2.164244 1.098236 2.144483 3.176999 3.662432 9 H 3.562221 2.224591 1.091383 2.102182 3.414606 10 H 3.997890 3.498117 2.104022 1.090705 2.181913 11 H 3.495170 4.027776 3.391518 2.186940 1.088791 12 H 2.208367 3.571471 3.918736 3.420576 2.120464 13 H 2.225275 1.101727 2.123126 3.250576 3.750732 14 H 1.127690 2.168259 3.224394 3.521660 3.056048 6 7 8 9 10 6 C 0.000000 7 H 2.196538 0.000000 8 H 3.321898 2.825945 0.000000 9 H 3.909652 4.338663 2.628608 0.000000 10 H 3.380150 4.938407 4.090454 2.421987 0.000000 11 H 2.116134 4.285626 4.718428 4.277348 2.478432 12 H 1.089557 2.507185 4.233962 4.992914 4.287136 13 H 3.343422 2.454036 1.755877 2.461244 4.142107 14 H 2.087416 1.706790 2.215754 4.181664 4.582162 11 12 13 14 11 H 0.000000 12 H 2.462665 0.000000 13 H 4.820611 4.229224 0.000000 14 H 3.947341 2.546464 2.959760 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 -1.163923 -0.856404 0.015289 2 6 0 -1.284577 0.703252 0.007662 3 6 0 0.043683 1.422174 -0.043346 4 6 0 1.223824 0.804003 0.047341 5 6 0 1.331328 -0.638665 0.037721 6 6 0 0.237555 -1.401890 -0.096051 7 1 0 -1.897032 -1.378073 -0.613502 8 1 0 -1.825685 0.996263 0.917315 9 1 0 0.008938 2.499223 -0.216196 10 1 0 2.146392 1.385227 0.021140 11 1 0 2.323200 -1.086348 0.072894 12 1 0 0.313492 -2.484346 -0.194313 13 1 0 -1.893484 1.065865 -0.835871 14 1 0 -1.503160 -1.192631 1.036834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0724841 4.9400459 2.5867963 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5224410911 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.04D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.947942 -0.002125 0.006216 0.318374 Ang= -37.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.410329427 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0101 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 -0.005091773 -0.020620090 -0.021254386 2 6 -0.001307197 0.002235778 0.007609383 3 6 0.009130006 0.000109406 -0.002930099 4 6 0.001415669 0.011648421 -0.004786837 5 6 -0.007099973 -0.005757648 0.006709211 6 6 -0.001278793 -0.005508637 0.005720336 7 1 0.001368420 0.010421206 0.004502235 8 1 0.003060001 0.003054081 -0.000191878 9 1 -0.001220650 -0.003167393 -0.003225204 10 1 0.001026423 -0.001187740 0.000687954 11 1 0.001011566 -0.000267131 0.001719114 12 1 -0.001342503 0.001035697 -0.001496959 13 1 -0.001362413 -0.002585402 0.000421682 14 1 0.001691217 0.010589451 0.006515448 ------------------------------------------------------------------- Cartesian Forces: Max 0.021254386 RMS 0.006478855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014030363 RMS 0.003030293 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= -2.98D-02 DEPred=-3.11D-02 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.18D+00 DXNew= 8.4853D-01 3.5502D+00 Trust test= 9.57D-01 RLast= 1.18D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.00791 0.00887 0.01308 0.01476 Eigenvalues --- 0.01613 0.01867 0.02570 0.03491 0.05400 Eigenvalues --- 0.05785 0.09432 0.10034 0.11207 0.12947 Eigenvalues --- 0.15861 0.15890 0.15965 0.16016 0.20332 Eigenvalues --- 0.21893 0.22038 0.26919 0.28468 0.28522 Eigenvalues --- 0.30566 0.37061 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.38033 0.50407 Eigenvalues --- 0.53853 RFO step: Lambda=-6.36433269D-03 EMin= 2.84278328D-03 Quartic linear search produced a step of 0.18842. Iteration 1 RMS(Cart)= 0.06267277 RMS(Int)= 0.00549062 Iteration 2 RMS(Cart)= 0.00358086 RMS(Int)= 0.00437621 Iteration 3 RMS(Cart)= 0.00001205 RMS(Int)= 0.00437618 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00437618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95616 -0.00007 -0.00326 0.00413 0.00216 2.95832 R2 2.84972 -0.00052 -0.00380 0.00133 -0.00064 2.84908 R3 2.07437 -0.00030 0.00331 -0.00319 0.00012 2.07449 R4 2.13103 -0.01252 0.00604 -0.04139 -0.03535 2.09567 R5 2.85575 -0.00023 -0.00655 0.00354 -0.00366 2.85210 R6 2.07537 -0.00056 0.00300 -0.00368 -0.00068 2.07468 R7 2.08196 -0.00137 0.00336 -0.00631 -0.00295 2.07901 R8 2.52340 0.00675 -0.00318 0.01606 0.01107 2.53447 R9 2.06242 -0.00165 0.00229 -0.00644 -0.00415 2.05826 R10 2.73387 0.01403 -0.01327 0.06352 0.04893 2.78280 R11 2.06113 -0.00160 0.00241 -0.00643 -0.00402 2.05712 R12 2.53304 0.00057 -0.00103 0.00198 0.00140 2.53444 R13 2.05752 -0.00099 0.00192 -0.00422 -0.00230 2.05521 R14 2.05896 -0.00048 0.00220 -0.00292 -0.00072 2.05824 A1 2.01747 0.00459 -0.01329 0.02536 -0.00063 2.01683 A2 2.00370 -0.00443 -0.01875 -0.04305 -0.08081 1.92289 A3 1.85301 0.00025 0.03323 0.02900 0.06117 1.91418 A4 1.98939 -0.00320 -0.01784 -0.04328 -0.08337 1.90602 A5 1.81173 -0.00029 0.05143 0.00352 0.05394 1.86566 A6 1.74803 0.00388 0.02542 0.04692 0.08003 1.82806 A7 1.98961 0.00183 0.01130 0.00811 0.01970 2.00931 A8 1.87545 0.00120 -0.00827 0.02889 0.02063 1.89608 A9 1.95466 -0.00126 0.00080 -0.01510 -0.01485 1.93981 A10 1.91144 -0.00207 0.00088 -0.02095 -0.02070 1.89074 A11 1.87901 0.00082 0.00021 0.01074 0.01102 1.89003 A12 1.84840 -0.00077 -0.00563 -0.01413 -0.01972 1.82868 A13 2.15829 -0.00245 -0.00009 -0.00848 -0.01142 2.14686 A14 2.03403 0.00069 -0.00313 0.00295 0.00118 2.03522 A15 2.08949 0.00174 0.00300 0.00620 0.01057 2.10007 A16 2.12571 -0.00162 -0.00277 0.00101 -0.00561 2.12010 A17 2.09350 0.00012 0.00197 -0.00325 0.00013 2.09363 A18 2.05826 0.00147 -0.00003 0.00739 0.00877 2.06703 A19 2.10346 0.00094 0.00078 0.01025 0.00988 2.11334 A20 2.06861 0.00048 -0.00138 0.00262 0.00165 2.07026 A21 2.10884 -0.00143 0.00028 -0.01109 -0.01040 2.09844 A22 2.14720 -0.00325 0.00673 -0.01513 -0.00661 2.14059 A23 2.01618 0.00363 -0.00803 0.02719 0.01757 2.03375 A24 2.11508 -0.00033 0.00068 -0.00649 -0.00737 2.10771 D1 -0.04952 -0.00268 -0.05944 -0.05761 -0.11427 -0.16379 D2 -2.17107 -0.00208 -0.06216 -0.05690 -0.11597 -2.28704 D3 2.08924 -0.00118 -0.05049 -0.04895 -0.09625 1.99299 D4 -2.42101 0.00229 0.06012 0.03254 0.08698 -2.33402 D5 1.74063 0.00289 0.05740 0.03326 0.08528 1.82591 D6 -0.28224 0.00379 0.06907 0.04120 0.10500 -0.17724 D7 1.94849 -0.00041 0.01665 -0.02058 -0.00272 1.94577 D8 -0.17307 0.00019 0.01392 -0.01986 -0.00442 -0.17749 D9 -2.19594 0.00109 0.02560 -0.01192 0.01530 -2.18064 D10 0.20917 0.00135 0.06074 -0.04494 0.01129 0.22046 D11 -3.03579 0.00198 0.05199 0.01547 0.06357 -2.97222 D12 2.58691 -0.00416 -0.05792 -0.13459 -0.18747 2.39945 D13 -0.65804 -0.00353 -0.06667 -0.07417 -0.13519 -0.79323 D14 -1.81238 -0.00108 -0.00468 -0.09536 -0.10277 -1.91514 D15 1.22586 -0.00045 -0.01342 -0.03495 -0.05049 1.17537 D16 -0.11401 0.00228 0.03351 0.11160 0.14508 0.03106 D17 2.97094 0.00196 0.02709 0.12541 0.15273 3.12367 D18 1.98750 0.00355 0.03105 0.13899 0.16970 2.15720 D19 -1.21073 0.00322 0.02463 0.15280 0.17736 -1.03338 D20 -2.29367 0.00201 0.02498 0.11733 0.14181 -2.15185 D21 0.79128 0.00168 0.01856 0.13114 0.14947 0.94075 D22 0.13614 -0.00078 -0.00319 -0.06471 -0.06764 0.06851 D23 -3.12257 -0.00103 -0.01475 -0.01177 -0.02642 3.13419 D24 -2.94710 -0.00041 0.00350 -0.07882 -0.07524 -3.02235 D25 0.07737 -0.00065 -0.00806 -0.02588 -0.03403 0.04334 D26 0.02804 -0.00083 -0.00291 -0.04791 -0.05052 -0.02249 D27 3.09786 -0.00097 -0.00960 -0.02027 -0.02991 3.06795 D28 -2.99871 -0.00051 0.00835 -0.09915 -0.09059 -3.08930 D29 0.07111 -0.00065 0.00166 -0.07151 -0.06997 0.00114 D30 -0.20570 0.00087 -0.02820 0.10391 0.07498 -0.13073 D31 3.04495 -0.00001 -0.01871 0.03829 0.01911 3.06406 D32 3.00933 0.00093 -0.02132 0.07503 0.05351 3.06284 D33 -0.02321 0.00005 -0.01182 0.00941 -0.00235 -0.02556 Item Value Threshold Converged? Maximum Force 0.014030 0.000450 NO RMS Force 0.003030 0.000300 NO Maximum Displacement 0.206393 0.001800 NO RMS Displacement 0.062993 0.001200 NO Predicted change in Energy=-5.289793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069631 -0.825842 0.555712 2 6 0 1.163125 0.052373 -0.139792 3 6 0 0.662541 1.344734 -0.737373 4 6 0 -0.615846 1.741549 -0.653483 5 6 0 -1.611406 0.971239 0.110723 6 6 0 -1.277101 -0.170730 0.729500 7 1 0 0.429650 -1.175853 1.531920 8 1 0 1.632192 -0.538127 -0.937674 9 1 0 1.406419 1.982946 -1.212405 10 1 0 -0.921620 2.687434 -1.097115 11 1 0 -2.618274 1.371192 0.205943 12 1 0 -1.998106 -0.698675 1.352177 13 1 0 1.983561 0.287889 0.554313 14 1 0 -0.095682 -1.751355 -0.032456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565476 0.000000 3 C 2.595190 1.509265 0.000000 4 C 2.919509 2.506378 1.341183 0.000000 5 C 2.500680 2.933443 2.455524 1.472593 0.000000 6 C 1.507668 2.600028 2.865407 2.450860 1.341170 7 H 1.097772 2.200261 3.399601 3.792135 3.285683 8 H 2.180500 1.097876 2.127324 3.214244 3.728035 9 H 3.578062 2.221891 1.089186 2.111924 3.446953 10 H 4.007184 3.493733 2.107563 1.088579 2.209073 11 H 3.489145 4.019676 3.413838 2.210316 1.087572 12 H 2.219474 3.575392 3.952313 3.447900 2.116449 13 H 2.214390 1.100166 2.128490 3.213848 3.686126 14 H 1.108983 2.202170 3.264594 3.585614 3.119365 6 7 8 9 10 6 C 0.000000 7 H 2.137090 0.000000 8 H 3.373194 2.819876 0.000000 9 H 3.951025 4.296907 2.546028 0.000000 10 H 3.410571 4.864437 4.117234 2.435028 0.000000 11 H 2.109593 4.187541 4.797898 4.310929 2.511790 12 H 1.089174 2.480727 4.295144 5.035769 4.315506 13 H 3.297414 2.347955 1.741203 2.515473 4.114013 14 H 2.115350 1.747699 2.297149 4.194471 4.638806 11 12 13 14 11 H 0.000000 12 H 2.445979 0.000000 13 H 4.740442 4.178943 0.000000 14 H 4.021269 2.577705 2.970869 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 -1.113240 -0.923113 0.059998 2 6 0 -1.312741 0.626710 -0.034693 3 6 0 -0.040923 1.439049 -0.013075 4 6 0 1.179025 0.884880 0.045213 5 6 0 1.362619 -0.575716 0.006712 6 6 0 0.310308 -1.404321 -0.062526 7 1 0 -1.732082 -1.431070 -0.691080 8 1 0 -1.943909 0.951051 0.803019 9 1 0 -0.150754 2.519575 -0.095081 10 1 0 2.064155 1.518528 0.051350 11 1 0 2.374778 -0.973145 -0.013211 12 1 0 0.453408 -2.479357 -0.163125 13 1 0 -1.881248 0.899277 -0.936286 14 1 0 -1.494634 -1.289796 1.034640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870138 4.9627015 2.5699753 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9628334204 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 0.001078 0.003570 -0.027801 Ang= 3.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415203226 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0103 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 0.001636753 -0.002943009 -0.002110677 2 6 -0.002118227 -0.001568853 0.000273093 3 6 -0.001721470 0.000434713 0.000913528 4 6 -0.000976019 -0.000160373 0.001598741 5 6 0.002548917 0.000682919 0.000399598 6 6 -0.001149132 0.001141421 -0.001915015 7 1 0.000770979 -0.000148674 -0.000033187 8 1 0.001463727 0.000051495 -0.000011707 9 1 -0.000756782 -0.001270538 -0.002092967 10 1 -0.000478548 -0.000749532 0.000292284 11 1 0.000577840 0.001101188 0.000479573 12 1 -0.000631298 -0.000073560 -0.001524096 13 1 -0.001033541 -0.000656579 0.001280324 14 1 0.001866799 0.004159384 0.002450507 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159384 RMS 0.001450713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005049268 RMS 0.001087969 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 3 4 DE= -4.87D-03 DEPred=-5.29D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.4270D+00 1.7761D+00 Trust test= 9.21D-01 RLast= 5.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.00755 0.00877 0.01305 0.01451 Eigenvalues --- 0.01606 0.01865 0.03215 0.03399 0.05209 Eigenvalues --- 0.05592 0.09688 0.09897 0.10818 0.12935 Eigenvalues --- 0.15775 0.15956 0.15961 0.16097 0.20037 Eigenvalues --- 0.21936 0.22067 0.26934 0.28401 0.29415 Eigenvalues --- 0.31217 0.36142 0.37102 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37290 0.50587 Eigenvalues --- 0.53983 RFO step: Lambda=-1.58047669D-03 EMin= 2.87624878D-03 Quartic linear search produced a step of 0.18950. Iteration 1 RMS(Cart)= 0.05523769 RMS(Int)= 0.00189528 Iteration 2 RMS(Cart)= 0.00216953 RMS(Int)= 0.00055997 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00055997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95832 -0.00334 0.00041 -0.01027 -0.00988 2.94844 R2 2.84908 0.00167 -0.00012 0.00675 0.00682 2.85590 R3 2.07449 0.00027 0.00002 0.00178 0.00181 2.07630 R4 2.09567 -0.00505 -0.00670 -0.00950 -0.01620 2.07948 R5 2.85210 0.00080 -0.00069 0.00234 0.00141 2.85351 R6 2.07468 0.00060 -0.00013 0.00303 0.00290 2.07759 R7 2.07901 -0.00010 -0.00056 0.00123 0.00067 2.07969 R8 2.53447 -0.00107 0.00210 -0.00505 -0.00315 2.53132 R9 2.05826 -0.00035 -0.00079 0.00020 -0.00059 2.05767 R10 2.78280 -0.00375 0.00927 -0.02351 -0.01420 2.76859 R11 2.05712 -0.00064 -0.00076 -0.00079 -0.00155 2.05556 R12 2.53444 -0.00126 0.00027 -0.00270 -0.00221 2.53223 R13 2.05521 -0.00009 -0.00044 0.00073 0.00029 2.05550 R14 2.05824 -0.00042 -0.00014 -0.00049 -0.00063 2.05761 A1 2.01683 -0.00091 -0.00012 -0.00541 -0.00776 2.00907 A2 1.92289 0.00022 -0.01531 0.00296 -0.01332 1.90957 A3 1.91418 -0.00098 0.01159 -0.00750 0.00425 1.91843 A4 1.90602 0.00070 -0.01580 0.00948 -0.00742 1.89860 A5 1.86566 0.00116 0.01022 0.01046 0.02078 1.88644 A6 1.82806 -0.00009 0.01517 -0.01048 0.00536 1.83342 A7 2.00931 -0.00019 0.00373 -0.00395 -0.00174 2.00757 A8 1.89608 0.00015 0.00391 0.00850 0.01282 1.90890 A9 1.93981 -0.00076 -0.00281 -0.01309 -0.01546 1.92435 A10 1.89074 0.00012 -0.00392 0.00521 0.00169 1.89243 A11 1.89003 0.00074 0.00209 0.00379 0.00630 1.89632 A12 1.82868 -0.00003 -0.00374 0.00035 -0.00351 1.82517 A13 2.14686 0.00070 -0.00217 0.00457 0.00070 2.14756 A14 2.03522 -0.00020 0.00022 -0.00062 0.00025 2.03547 A15 2.10007 -0.00049 0.00200 -0.00271 -0.00006 2.10001 A16 2.12010 -0.00038 -0.00106 0.00038 -0.00262 2.11748 A17 2.09363 0.00083 0.00003 0.00715 0.00719 2.10082 A18 2.06703 -0.00044 0.00166 -0.00386 -0.00220 2.06484 A19 2.11334 0.00032 0.00187 0.00223 0.00284 2.11618 A20 2.07026 -0.00089 0.00031 -0.00659 -0.00628 2.06399 A21 2.09844 0.00059 -0.00197 0.00654 0.00457 2.10301 A22 2.14059 0.00060 -0.00125 0.00637 0.00423 2.14482 A23 2.03375 0.00037 0.00333 0.00009 0.00356 2.03731 A24 2.10771 -0.00096 -0.00140 -0.00562 -0.00688 2.10083 D1 -0.16379 0.00005 -0.02165 -0.04629 -0.06763 -0.23142 D2 -2.28704 -0.00009 -0.02198 -0.05680 -0.07845 -2.36549 D3 1.99299 0.00027 -0.01824 -0.05497 -0.07304 1.91996 D4 -2.33402 -0.00037 0.01648 -0.05738 -0.04118 -2.37520 D5 1.82591 -0.00051 0.01616 -0.06789 -0.05199 1.77392 D6 -0.17724 -0.00015 0.01990 -0.06606 -0.04658 -0.22382 D7 1.94577 0.00017 -0.00052 -0.04215 -0.04251 1.90325 D8 -0.17749 0.00003 -0.00084 -0.05266 -0.05333 -0.23081 D9 -2.18064 0.00040 0.00290 -0.05083 -0.04792 -2.22855 D10 0.22046 -0.00094 0.00214 -0.03649 -0.03468 0.18578 D11 -2.97222 -0.00073 0.01205 -0.01810 -0.00619 -2.97841 D12 2.39945 -0.00076 -0.03552 -0.02878 -0.06404 2.33540 D13 -0.79323 -0.00054 -0.02562 -0.01040 -0.03555 -0.82878 D14 -1.91514 0.00006 -0.01947 -0.03115 -0.05085 -1.96599 D15 1.17537 0.00027 -0.00957 -0.01277 -0.02236 1.15301 D16 0.03106 0.00082 0.02749 0.08915 0.11666 0.14773 D17 3.12367 0.00095 0.02894 0.11807 0.14710 -3.01241 D18 2.15720 0.00099 0.03216 0.10144 0.13343 2.29063 D19 -1.03338 0.00112 0.03361 0.13036 0.16387 -0.86951 D20 -2.15185 0.00138 0.02687 0.10636 0.13335 -2.01851 D21 0.94075 0.00151 0.02832 0.13527 0.16379 1.10454 D22 0.06851 -0.00048 -0.01282 -0.04716 -0.05991 0.00860 D23 3.13419 -0.00029 -0.00501 0.01004 0.00530 3.13949 D24 -3.02235 -0.00063 -0.01426 -0.07718 -0.09144 -3.11379 D25 0.04334 -0.00043 -0.00645 -0.01998 -0.02624 0.01710 D26 -0.02249 -0.00053 -0.00957 -0.04426 -0.05360 -0.07609 D27 3.06795 -0.00011 -0.00567 0.00476 -0.00090 3.06706 D28 -3.08930 -0.00077 -0.01717 -0.10108 -0.11790 3.07599 D29 0.00114 -0.00035 -0.01326 -0.05206 -0.06519 -0.06405 D30 -0.13073 0.00126 0.01421 0.08494 0.09923 -0.03149 D31 3.06406 0.00100 0.00362 0.06561 0.06943 3.13349 D32 3.06284 0.00088 0.01014 0.03552 0.04567 3.10851 D33 -0.02556 0.00062 -0.00045 0.01620 0.01587 -0.00969 Item Value Threshold Converged? Maximum Force 0.005049 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.215274 0.001800 NO RMS Displacement 0.055243 0.001200 NO Predicted change in Energy=-1.066931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067344 -0.838956 0.532413 2 6 0 1.163313 0.060853 -0.118409 3 6 0 0.651504 1.329648 -0.757431 4 6 0 -0.613348 1.752230 -0.631410 5 6 0 -1.592534 1.000373 0.157485 6 6 0 -1.281318 -0.180359 0.709403 7 1 0 0.419353 -1.192907 1.511195 8 1 0 1.705224 -0.517796 -0.880120 9 1 0 1.372445 1.914669 -1.326323 10 1 0 -0.935085 2.674893 -1.109317 11 1 0 -2.585999 1.424536 0.285003 12 1 0 -2.017908 -0.723482 1.299340 13 1 0 1.929919 0.325833 0.625400 14 1 0 -0.073827 -1.750765 -0.067237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560247 0.000000 3 C 2.589939 1.510013 0.000000 4 C 2.920971 2.506083 1.339518 0.000000 5 C 2.505773 2.924638 2.445649 1.465077 0.000000 6 C 1.511280 2.592234 2.857888 2.445172 1.339999 7 H 1.098729 2.186549 3.400565 3.785638 3.269663 8 H 2.186560 1.099412 2.130359 3.254329 3.775801 9 H 3.569403 2.222482 1.088873 2.110134 3.439291 10 H 4.005905 3.495479 2.109685 1.087757 2.200237 11 H 3.496404 4.009952 3.402514 2.199670 1.087726 12 H 2.224812 3.570064 3.946063 3.439438 2.111031 13 H 2.198764 1.100523 2.134060 3.175277 3.616852 14 H 1.100411 2.194333 3.239047 3.588921 3.150513 6 7 8 9 10 6 C 0.000000 7 H 2.135511 0.000000 8 H 3.399983 2.797789 0.000000 9 H 3.946617 4.314733 2.495341 0.000000 10 H 3.402952 4.864304 4.149341 2.439206 0.000000 11 H 2.111397 4.169736 4.852295 4.301847 2.496605 12 H 1.088840 2.491081 4.319035 5.034724 4.303845 13 H 3.251973 2.317975 1.740341 2.577673 4.090913 14 H 2.127764 1.745245 2.312146 4.136716 4.627542 11 12 13 14 11 H 0.000000 12 H 2.442456 0.000000 13 H 4.660100 4.140119 0.000000 14 H 4.064188 2.588879 2.967660 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 -1.188417 -0.826681 0.077272 2 6 0 -1.255080 0.725048 -0.071264 3 6 0 0.076147 1.432665 0.013891 4 6 0 1.247948 0.784099 0.037438 5 6 0 1.310654 -0.678090 -0.029801 6 6 0 0.196352 -1.422353 -0.030222 7 1 0 -1.834190 -1.293955 -0.678928 8 1 0 -1.917976 1.137349 0.702871 9 1 0 0.049582 2.520931 0.038685 10 1 0 2.182056 1.338215 0.097544 11 1 0 2.289541 -1.149871 -0.078279 12 1 0 0.259400 -2.507817 -0.088248 13 1 0 -1.737708 0.996406 -1.022361 14 1 0 -1.616330 -1.129388 1.044828 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0145830 4.9614235 2.5782732 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.2391210692 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.06D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999179 0.001790 0.002244 0.040401 Ang= 4.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416360534 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0102 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 0.000964780 0.001076467 0.000315393 2 6 -0.000496277 -0.001117866 -0.000382239 3 6 0.000954289 -0.000050920 -0.001135966 4 6 -0.000069830 0.000735138 -0.000715531 5 6 -0.000627452 -0.000555652 0.000271332 6 6 -0.000048956 0.000071709 0.001048100 7 1 -0.000093288 -0.000785948 -0.000712988 8 1 0.000165085 0.000098211 0.000872139 9 1 -0.000205589 -0.000169699 -0.000244861 10 1 0.000258838 0.000157766 0.000352529 11 1 0.000123503 -0.000077132 0.000456359 12 1 -0.000084795 -0.000174791 -0.000516071 13 1 -0.000665761 0.000767875 0.000506080 14 1 -0.000174546 0.000024841 -0.000114276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135966 RMS 0.000558917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261079 RMS 0.000322468 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 4 5 DE= -1.16D-03 DEPred=-1.07D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-01 DXNew= 2.4000D+00 1.3961D+00 Trust test= 1.08D+00 RLast= 4.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00761 0.01062 0.01297 0.01446 Eigenvalues --- 0.01608 0.01811 0.03219 0.03401 0.05206 Eigenvalues --- 0.05600 0.09695 0.09786 0.10833 0.12922 Eigenvalues --- 0.15777 0.15984 0.16000 0.16177 0.19982 Eigenvalues --- 0.21987 0.22076 0.26928 0.28404 0.29691 Eigenvalues --- 0.31394 0.36407 0.37152 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37282 0.37432 0.50678 Eigenvalues --- 0.54054 RFO step: Lambda=-4.99902437D-04 EMin= 2.19025426D-03 Quartic linear search produced a step of 0.26586. Iteration 1 RMS(Cart)= 0.05235270 RMS(Int)= 0.00153057 Iteration 2 RMS(Cart)= 0.00177623 RMS(Int)= 0.00049746 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00049746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94844 -0.00070 -0.00263 -0.00549 -0.00843 2.94001 R2 2.85590 -0.00002 0.00181 -0.00004 0.00179 2.85770 R3 2.07630 -0.00041 0.00048 -0.00214 -0.00166 2.07463 R4 2.07948 0.00006 -0.00431 -0.00152 -0.00582 2.07365 R5 2.85351 0.00028 0.00038 0.00173 0.00179 2.85530 R6 2.07759 -0.00057 0.00077 -0.00273 -0.00196 2.07563 R7 2.07969 0.00006 0.00018 -0.00074 -0.00056 2.07912 R8 2.53132 0.00057 -0.00084 0.00250 0.00167 2.53300 R9 2.05767 -0.00010 -0.00016 -0.00096 -0.00112 2.05656 R10 2.76859 0.00126 -0.00378 0.00894 0.00549 2.77409 R11 2.05556 -0.00010 -0.00041 -0.00091 -0.00133 2.05424 R12 2.53223 0.00005 -0.00059 0.00057 0.00031 2.53254 R13 2.05550 -0.00009 0.00008 -0.00086 -0.00078 2.05472 R14 2.05761 -0.00014 -0.00017 -0.00102 -0.00118 2.05643 A1 2.00907 0.00009 -0.00206 -0.00282 -0.00656 2.00251 A2 1.90957 0.00029 -0.00354 0.00353 0.00047 1.91004 A3 1.91843 -0.00014 0.00113 -0.00049 0.00106 1.91949 A4 1.89860 -0.00013 -0.00197 0.00145 -0.00005 1.89855 A5 1.88644 0.00011 0.00552 0.00107 0.00711 1.89355 A6 1.83342 -0.00025 0.00142 -0.00280 -0.00157 1.83184 A7 2.00757 0.00063 -0.00046 -0.00214 -0.00471 2.00286 A8 1.90890 -0.00032 0.00341 0.00143 0.00544 1.91434 A9 1.92435 -0.00018 -0.00411 -0.00337 -0.00693 1.91742 A10 1.89243 -0.00002 0.00045 0.00586 0.00697 1.89940 A11 1.89632 -0.00037 0.00167 -0.00513 -0.00287 1.89345 A12 1.82517 0.00024 -0.00093 0.00409 0.00292 1.82809 A13 2.14756 -0.00051 0.00019 -0.00565 -0.00713 2.14043 A14 2.03547 0.00033 0.00007 0.00335 0.00409 2.03956 A15 2.10001 0.00018 -0.00002 0.00180 0.00245 2.10246 A16 2.11748 -0.00024 -0.00070 -0.00198 -0.00375 2.11373 A17 2.10082 -0.00003 0.00191 -0.00045 0.00176 2.10258 A18 2.06484 0.00026 -0.00058 0.00230 0.00202 2.06685 A19 2.11618 0.00011 0.00076 -0.00017 -0.00014 2.11604 A20 2.06399 0.00022 -0.00167 0.00250 0.00093 2.06492 A21 2.10301 -0.00033 0.00122 -0.00234 -0.00102 2.10200 A22 2.14482 -0.00011 0.00113 -0.00436 -0.00416 2.14066 A23 2.03731 0.00008 0.00095 0.00277 0.00410 2.04141 A24 2.10083 0.00003 -0.00183 0.00123 -0.00021 2.10062 D1 -0.23142 -0.00025 -0.01798 -0.08788 -0.10577 -0.33719 D2 -2.36549 -0.00042 -0.02086 -0.09516 -0.11579 -2.48128 D3 1.91996 -0.00042 -0.01942 -0.09901 -0.11850 1.80145 D4 -2.37520 -0.00037 -0.01095 -0.09053 -0.10136 -2.47656 D5 1.77392 -0.00054 -0.01382 -0.09781 -0.11138 1.66254 D6 -0.22382 -0.00054 -0.01238 -0.10166 -0.11409 -0.33791 D7 1.90325 -0.00016 -0.01130 -0.08889 -0.10032 1.80293 D8 -0.23081 -0.00033 -0.01418 -0.09617 -0.11034 -0.34115 D9 -2.22855 -0.00033 -0.01274 -0.10002 -0.11306 -2.34161 D10 0.18578 -0.00010 -0.00922 0.04813 0.03874 0.22452 D11 -2.97841 -0.00020 -0.00165 0.02956 0.02783 -2.95058 D12 2.33540 0.00024 -0.01703 0.05191 0.03467 2.37007 D13 -0.82878 0.00014 -0.00945 0.03333 0.02376 -0.80503 D14 -1.96599 -0.00006 -0.01352 0.04991 0.03646 -1.92953 D15 1.15301 -0.00016 -0.00594 0.03133 0.02555 1.17856 D16 0.14773 0.00035 0.03102 0.07922 0.11016 0.25788 D17 -3.01241 0.00013 0.03911 0.04844 0.08756 -2.92485 D18 2.29063 0.00035 0.03547 0.08411 0.11935 2.40998 D19 -0.86951 0.00013 0.04357 0.05332 0.09675 -0.77276 D20 -2.01851 0.00042 0.03545 0.08928 0.12487 -1.89364 D21 1.10454 0.00020 0.04354 0.05849 0.10227 1.20681 D22 0.00860 -0.00020 -0.01593 -0.02300 -0.03879 -0.03019 D23 3.13949 -0.00040 0.00141 -0.03782 -0.03620 3.10329 D24 -3.11379 0.00002 -0.02431 0.00887 -0.01541 -3.12920 D25 0.01710 -0.00017 -0.00698 -0.00595 -0.01283 0.00428 D26 -0.07609 -0.00007 -0.01425 -0.02560 -0.03965 -0.11574 D27 3.06706 -0.00010 -0.00024 -0.01820 -0.01838 3.04867 D28 3.07599 0.00012 -0.03134 -0.01106 -0.04218 3.03381 D29 -0.06405 0.00009 -0.01733 -0.00366 -0.02091 -0.08496 D30 -0.03149 0.00025 0.02638 0.00998 0.03638 0.00489 D31 3.13349 0.00035 0.01846 0.02920 0.04760 -3.10210 D32 3.10851 0.00028 0.01214 0.00242 0.01467 3.12318 D33 -0.00969 0.00038 0.00422 0.02164 0.02589 0.01619 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.144793 0.001800 NO RMS Displacement 0.052463 0.001200 NO Predicted change in Energy=-3.679608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063421 -0.848020 0.507088 2 6 0 1.163732 0.072007 -0.095685 3 6 0 0.643543 1.308485 -0.791044 4 6 0 -0.614385 1.746652 -0.641691 5 6 0 -1.578516 1.015546 0.189521 6 6 0 -1.275710 -0.178023 0.718424 7 1 0 0.411170 -1.253228 1.466332 8 1 0 1.778020 -0.500777 -0.803499 9 1 0 1.352919 1.864990 -1.400508 10 1 0 -0.941424 2.660699 -1.130824 11 1 0 -2.559212 1.456590 0.350645 12 1 0 -2.014133 -0.724277 1.301990 13 1 0 1.863709 0.384103 0.693698 14 1 0 -0.084049 -1.725975 -0.134456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555786 0.000000 3 C 2.583060 1.510959 0.000000 4 C 2.917437 2.502850 1.340403 0.000000 5 C 2.503934 2.914023 2.446399 1.467984 0.000000 6 C 1.512227 2.583828 2.858625 2.447782 1.340163 7 H 1.097849 2.182314 3.422298 3.807205 3.276650 8 H 2.185878 1.098377 2.135561 3.286445 3.814664 9 H 3.558391 2.225566 1.088282 2.111893 3.441374 10 H 4.000448 3.493497 2.110937 1.087055 2.203571 11 H 3.494840 3.997073 3.403385 2.202548 1.087311 12 H 2.227871 3.561795 3.946664 3.441319 2.110529 13 H 2.189518 1.100226 2.132544 3.127420 3.535793 14 H 1.097330 2.188881 3.188800 3.549322 3.139161 6 7 8 9 10 6 C 0.000000 7 H 2.135649 0.000000 8 H 3.427198 2.754378 0.000000 9 H 3.946323 4.339234 2.476688 0.000000 10 H 3.404381 4.888104 4.182996 2.443336 0.000000 11 H 2.110592 4.172654 4.896418 4.305589 2.502372 12 H 1.088214 2.487748 4.343208 5.034365 4.304341 13 H 3.189444 2.321139 1.741251 2.615269 4.047289 14 H 2.131577 1.741050 2.327236 4.069741 4.579384 11 12 13 14 11 H 0.000000 12 H 2.440973 0.000000 13 H 4.564005 4.078748 0.000000 14 H 4.060847 2.606147 2.988650 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 -1.223147 -0.766461 0.105527 2 6 0 -1.216077 0.774256 -0.110365 3 6 0 0.137937 1.427908 0.039241 4 6 0 1.281420 0.728571 0.046731 5 6 0 1.275477 -0.735902 -0.054562 6 6 0 0.129414 -1.429971 -0.025487 7 1 0 -1.915802 -1.232124 -0.607678 8 1 0 -1.918024 1.248978 0.588450 9 1 0 0.155124 2.514166 0.103328 10 1 0 2.238746 1.238193 0.120899 11 1 0 2.229690 -1.251275 -0.132741 12 1 0 0.143858 -2.517382 -0.064721 13 1 0 -1.610535 1.013536 -1.109187 14 1 0 -1.633197 -1.004501 1.095137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0168584 4.9697686 2.5882851 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3733886483 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.11D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 0.002490 0.001164 0.022564 Ang= 2.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.416935442 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0102 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 -0.000132494 0.001895946 0.000573664 2 6 -0.000277459 -0.000518019 -0.000429049 3 6 0.000336685 0.000033080 -0.000260629 4 6 0.000213960 -0.000665579 0.001137692 5 6 0.000124030 0.000244027 -0.001172223 6 6 0.000977530 0.000099919 0.000903669 7 1 0.000398928 -0.000703305 -0.000435875 8 1 0.000029727 -0.000476584 0.000879714 9 1 -0.000019560 0.000241865 -0.000154610 10 1 -0.000187536 0.000145442 -0.000320190 11 1 -0.000283899 -0.000082480 -0.000069809 12 1 0.000068958 0.000058636 0.000556271 13 1 -0.000138652 0.001309534 0.000570896 14 1 -0.001110217 -0.001582483 -0.001779522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001895946 RMS 0.000709261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455792 RMS 0.000423151 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 5 6 DE= -5.75D-04 DEPred=-3.68D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 2.4000D+00 1.3322D+00 Trust test= 1.56D+00 RLast= 4.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00939 0.01104 0.01321 0.01491 Eigenvalues --- 0.01616 0.02286 0.03375 0.03766 0.05207 Eigenvalues --- 0.05658 0.09638 0.10719 0.10924 0.12882 Eigenvalues --- 0.15778 0.15992 0.16011 0.16190 0.19991 Eigenvalues --- 0.21858 0.22089 0.27014 0.28708 0.30280 Eigenvalues --- 0.32496 0.37118 0.37178 0.37229 0.37230 Eigenvalues --- 0.37230 0.37247 0.37303 0.42002 0.51118 Eigenvalues --- 0.53997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.19263190D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.13919 -3.13919 Iteration 1 RMS(Cart)= 0.13900266 RMS(Int)= 0.48667048 Iteration 2 RMS(Cart)= 0.12773272 RMS(Int)= 0.37689945 Iteration 3 RMS(Cart)= 0.12213684 RMS(Int)= 0.27296231 Iteration 4 RMS(Cart)= 0.10931160 RMS(Int)= 0.17898915 Iteration 5 RMS(Cart)= 0.09719878 RMS(Int)= 0.10115098 Iteration 6 RMS(Cart)= 0.07134807 RMS(Int)= 0.06291765 Iteration 7 RMS(Cart)= 0.01076837 RMS(Int)= 0.06152351 Iteration 8 RMS(Cart)= 0.00081419 RMS(Int)= 0.06150309 Iteration 9 RMS(Cart)= 0.00022662 RMS(Int)= 0.06149733 Iteration 10 RMS(Cart)= 0.00008427 RMS(Int)= 0.06149512 Iteration 11 RMS(Cart)= 0.00003227 RMS(Int)= 0.06149428 Iteration 12 RMS(Cart)= 0.00001236 RMS(Int)= 0.06149396 Iteration 13 RMS(Cart)= 0.00000474 RMS(Int)= 0.06149383 Iteration 14 RMS(Cart)= 0.00000182 RMS(Int)= 0.06149379 Iteration 15 RMS(Cart)= 0.00000070 RMS(Int)= 0.06149377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94001 -0.00014 -0.02647 -0.06340 -0.13715 2.80286 R2 2.85770 -0.00060 0.00562 0.00320 -0.00445 2.85324 R3 2.07463 0.00001 -0.00522 -0.00888 -0.01410 2.06054 R4 2.07365 0.00246 -0.01828 -0.01659 -0.03487 2.03878 R5 2.85530 -0.00004 0.00561 0.00669 -0.02318 2.83212 R6 2.07563 -0.00030 -0.00614 -0.01330 -0.01944 2.05620 R7 2.07912 0.00069 -0.00176 0.00196 0.00020 2.07932 R8 2.53300 -0.00012 0.00525 0.00894 0.02043 2.55342 R9 2.05656 0.00020 -0.00350 -0.00565 -0.00916 2.04740 R10 2.77409 -0.00049 0.01725 0.02142 0.08713 2.86122 R11 2.05424 0.00032 -0.00417 -0.00557 -0.00974 2.04450 R12 2.53254 0.00022 0.00098 0.00448 0.05048 2.58302 R13 2.05472 0.00021 -0.00246 -0.00321 -0.00567 2.04905 R14 2.05643 0.00022 -0.00371 -0.00538 -0.00910 2.04733 A1 2.00251 -0.00005 -0.02060 -0.07564 -0.27623 1.72628 A2 1.91004 -0.00028 0.00146 -0.00590 0.08156 1.99159 A3 1.91949 0.00042 0.00332 0.01481 0.03693 1.95642 A4 1.89855 0.00015 -0.00016 0.02118 0.09569 1.99424 A5 1.89355 -0.00020 0.02231 0.04347 0.10025 1.99380 A6 1.83184 -0.00004 -0.00494 0.00986 -0.02224 1.80960 A7 2.00286 0.00019 -0.01478 -0.05744 -0.31943 1.68343 A8 1.91434 -0.00053 0.01707 0.01800 0.15756 2.07190 A9 1.91742 0.00028 -0.02177 -0.02653 -0.04365 1.87377 A10 1.89940 0.00034 0.02190 0.06861 0.19734 2.09675 A11 1.89345 -0.00048 -0.00901 -0.02432 -0.00571 1.88774 A12 1.82809 0.00019 0.00917 0.02997 0.00846 1.83655 A13 2.14043 -0.00042 -0.02238 -0.06520 -0.22714 1.91329 A14 2.03956 0.00043 0.01285 0.04068 0.11796 2.15752 A15 2.10246 -0.00001 0.00769 0.02120 0.09859 2.20104 A16 2.11373 0.00029 -0.01178 -0.02778 -0.13660 1.97713 A17 2.10258 -0.00012 0.00552 0.01645 0.06693 2.16950 A18 2.06685 -0.00018 0.00633 0.01170 0.06749 2.13435 A19 2.11604 -0.00004 -0.00045 -0.00975 -0.04363 2.07241 A20 2.06492 0.00013 0.00293 0.00887 0.02345 2.08837 A21 2.10200 -0.00009 -0.00319 -0.00114 0.01071 2.11270 A22 2.14066 -0.00006 -0.01305 -0.03927 -0.16913 1.97153 A23 2.04141 -0.00005 0.01287 0.03113 0.09511 2.13652 A24 2.10062 0.00011 -0.00066 0.00552 0.06602 2.16664 D1 -0.33719 -0.00039 -0.33202 -0.90702 -1.16212 -1.49931 D2 -2.48128 -0.00057 -0.36348 -0.96990 -1.28076 2.52115 D3 1.80145 -0.00066 -0.37200 -1.00118 -1.35743 0.44402 D4 -2.47656 -0.00034 -0.31818 -0.87631 -1.14723 2.65940 D5 1.66254 -0.00052 -0.34964 -0.93920 -1.26586 0.39668 D6 -0.33791 -0.00061 -0.35816 -0.97047 -1.34254 -1.68045 D7 1.80293 -0.00037 -0.31493 -0.89308 -1.19385 0.60908 D8 -0.34115 -0.00055 -0.34639 -0.95596 -1.31249 -1.65364 D9 -2.34161 -0.00064 -0.35491 -0.98724 -1.38916 2.55241 D10 0.22452 0.00051 0.12161 0.48623 0.52656 0.75108 D11 -2.95058 0.00038 0.08736 0.39658 0.42568 -2.52490 D12 2.37007 0.00023 0.10882 0.44161 0.50355 2.87362 D13 -0.80503 0.00009 0.07457 0.35195 0.40267 -0.40236 D14 -1.92953 0.00015 0.11445 0.48659 0.59991 -1.32962 D15 1.17856 0.00002 0.08020 0.39693 0.49903 1.67759 D16 0.25788 0.00010 0.34581 0.80125 1.04981 1.30769 D17 -2.92485 0.00016 0.27487 0.70951 0.93837 -1.98648 D18 2.40998 -0.00019 0.37465 0.83724 1.14322 -2.72998 D19 -0.77276 -0.00013 0.30371 0.74549 1.03178 0.25903 D20 -1.89364 -0.00004 0.39198 0.89500 1.26964 -0.62400 D21 1.20681 0.00003 0.32104 0.80325 1.15820 2.36501 D22 -0.03019 0.00006 -0.12176 -0.19036 -0.27638 -0.30657 D23 3.10329 0.00018 -0.11365 -0.13634 -0.19816 2.90513 D24 -3.12920 -0.00002 -0.04837 -0.09575 -0.16164 2.99235 D25 0.00428 0.00010 -0.04026 -0.04173 -0.08342 -0.07914 D26 -0.11574 0.00011 -0.12446 -0.31810 -0.38089 -0.49663 D27 3.04867 0.00000 -0.05770 -0.21633 -0.25609 2.79258 D28 3.03381 -0.00001 -0.13241 -0.37107 -0.45735 2.57646 D29 -0.08496 -0.00012 -0.06565 -0.26930 -0.33255 -0.41751 D30 0.00489 -0.00042 0.11421 0.13802 0.22835 0.23324 D31 -3.10210 -0.00028 0.14942 0.23019 0.33083 -2.77127 D32 3.12318 -0.00030 0.04604 0.03423 0.10189 -3.05811 D33 0.01619 -0.00016 0.08126 0.12640 0.20437 0.22057 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000423 0.000300 NO Maximum Displacement 2.131575 0.001800 NO RMS Displacement 0.628069 0.001200 NO Predicted change in Energy=-2.267208D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041090 -0.856543 0.142771 2 6 0 1.041486 0.236747 0.204711 3 6 0 0.579651 0.957558 -1.025418 4 6 0 -0.569527 1.617051 -0.760400 5 6 0 -1.267317 1.124819 0.489909 6 6 0 -1.093776 -0.176525 0.870347 7 1 0 0.371753 -1.789310 0.600547 8 1 0 2.091608 -0.021792 0.324482 9 1 0 1.174075 1.047323 -1.926770 10 1 0 -0.998861 2.375699 -1.401211 11 1 0 -1.995059 1.759418 0.983269 12 1 0 -1.771656 -0.715173 1.521572 13 1 0 0.795264 0.857905 1.078934 14 1 0 -0.189647 -1.138407 -0.872752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483209 0.000000 3 C 2.223887 1.498691 0.000000 4 C 2.703191 2.330674 1.351213 0.000000 5 C 2.399632 2.490097 2.394886 1.514092 0.000000 6 C 1.509871 2.274468 2.771358 2.480139 1.366875 7 H 1.090391 2.170284 3.198791 3.787015 3.345287 8 H 2.221362 1.088092 2.251082 3.308235 3.553092 9 H 3.031726 2.284256 1.083437 2.173743 3.436094 10 H 3.729982 3.364092 2.155005 1.081902 2.283222 11 H 3.419882 3.485008 3.362578 2.256721 1.084310 12 H 2.281913 3.248698 3.848873 3.477324 2.168930 13 H 2.093923 1.100331 2.117714 2.412904 2.161581 14 H 1.078876 2.137209 2.237899 2.783790 2.853141 6 7 8 9 10 6 C 0.000000 7 H 2.195824 0.000000 8 H 3.235518 2.481579 0.000000 9 H 3.803264 3.882981 2.655751 0.000000 10 H 3.418016 4.820054 4.275158 2.600470 0.000000 11 H 2.138443 4.282727 4.506391 4.361057 2.656682 12 H 1.083401 2.568319 4.103488 4.865675 4.323582 13 H 2.163799 2.723227 1.738843 3.035397 3.416680 14 H 2.186564 1.705713 2.807903 2.783542 3.644590 11 12 13 14 11 H 0.000000 12 H 2.542298 0.000000 13 H 2.933901 3.042956 0.000000 14 H 3.886093 2.900805 2.960471 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 -1.087900 0.640381 0.430795 2 6 0 -0.122351 1.106780 -0.593948 3 6 0 1.117624 0.777475 0.180711 4 6 0 1.320467 -0.558346 0.166102 5 6 0 0.087797 -1.346598 -0.223332 6 6 0 -1.143180 -0.820245 0.052341 7 1 0 -2.052128 1.148469 0.398200 8 1 0 -0.252143 2.099020 -1.021215 9 1 0 1.809591 1.524374 0.551060 10 1 0 2.242798 -1.038320 0.465173 11 1 0 0.193147 -2.363903 -0.583501 12 1 0 -2.051863 -1.405478 0.126876 13 1 0 -0.188210 0.414177 -1.446411 14 1 0 -0.735941 0.824987 1.433800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4870628 5.1686883 3.1251885 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.0021221138 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.83D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883845 0.060175 -0.004186 0.463875 Ang= 55.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.357959693 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0089 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 -0.005218594 -0.031459800 0.048993498 2 6 0.033899845 -0.000297556 -0.015079385 3 6 0.011969404 0.043940832 0.009971164 4 6 -0.002498478 -0.014382384 0.018574065 5 6 -0.018180879 0.000675798 -0.014265741 6 6 -0.019385346 0.011802310 -0.025748969 7 1 -0.001633034 -0.003844077 0.010349356 8 1 0.006348088 -0.006830969 -0.014737477 9 1 0.001419470 0.003801598 -0.001308013 10 1 -0.007476317 -0.002014888 -0.002236487 11 1 -0.005232672 0.000297008 -0.001961722 12 1 0.000240510 0.002867780 0.005585837 13 1 0.013264364 -0.004425752 -0.003996977 14 1 -0.007516362 -0.000129899 -0.014139147 ------------------------------------------------------------------- Cartesian Forces: Max 0.048993498 RMS 0.015651529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039912488 RMS 0.011733688 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 5.90D-02 DEPred=-2.27D-02 R=-2.60D+00 Trust test=-2.60D+00 RLast= 4.98D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68298. Iteration 1 RMS(Cart)= 0.18079994 RMS(Int)= 0.28789594 Iteration 2 RMS(Cart)= 0.12219758 RMS(Int)= 0.18465531 Iteration 3 RMS(Cart)= 0.09852063 RMS(Int)= 0.09106030 Iteration 4 RMS(Cart)= 0.07181079 RMS(Int)= 0.01863792 Iteration 5 RMS(Cart)= 0.01079444 RMS(Int)= 0.01291115 Iteration 6 RMS(Cart)= 0.00016983 RMS(Int)= 0.01290994 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.01290994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80286 0.03991 0.09367 0.00000 0.10411 2.90697 R2 2.85324 0.01731 0.00304 0.00000 0.00435 2.85759 R3 2.06054 0.00714 0.00963 0.00000 0.00963 2.07017 R4 2.03878 0.01495 0.02382 0.00000 0.02382 2.06260 R5 2.83212 0.01120 0.01583 0.00000 0.02277 2.85488 R6 2.05620 0.00613 0.01327 0.00000 0.01327 2.06947 R7 2.07932 -0.00864 -0.00014 0.00000 -0.00014 2.07919 R8 2.55342 0.01404 -0.01395 0.00000 -0.01615 2.53727 R9 2.04740 0.00218 0.00625 0.00000 0.00625 2.05365 R10 2.86122 -0.00523 -0.05951 0.00000 -0.06921 2.79201 R11 2.04450 0.00288 0.00665 0.00000 0.00665 2.05115 R12 2.58302 0.00297 -0.03448 0.00000 -0.04283 2.54019 R13 2.04905 0.00279 0.00387 0.00000 0.00387 2.05292 R14 2.04733 0.00178 0.00621 0.00000 0.00621 2.05354 A1 1.72628 0.01611 0.18866 0.00000 0.23351 1.95979 A2 1.99159 -0.00054 -0.05570 0.00000 -0.07437 1.91722 A3 1.95642 -0.00660 -0.02522 0.00000 -0.03336 1.92305 A4 1.99424 0.00628 -0.06535 0.00000 -0.07923 1.91501 A5 1.99380 -0.02244 -0.06847 0.00000 -0.08206 1.91174 A6 1.80960 0.00584 0.01519 0.00000 0.02320 1.83280 A7 1.68343 0.01083 0.21817 0.00000 0.27460 1.95803 A8 2.07190 0.00633 -0.10761 0.00000 -0.13112 1.94078 A9 1.87377 -0.01151 0.02981 0.00000 0.02365 1.89742 A10 2.09675 0.00074 -0.13478 0.00000 -0.15535 1.94140 A11 1.88774 -0.01256 0.00390 0.00000 -0.00588 1.88186 A12 1.83655 0.00284 -0.00578 0.00000 0.00238 1.83894 A13 1.91329 0.00773 0.15513 0.00000 0.18916 2.10245 A14 2.15752 -0.00314 -0.08056 0.00000 -0.09700 2.06052 A15 2.20104 -0.00235 -0.06733 0.00000 -0.08384 2.11720 A16 1.97713 0.01604 0.09329 0.00000 0.11261 2.08974 A17 2.16950 -0.00402 -0.04571 0.00000 -0.05499 2.11451 A18 2.13435 -0.01258 -0.04610 0.00000 -0.05551 2.07884 A19 2.07241 0.00362 0.02980 0.00000 0.04089 2.11330 A20 2.08837 -0.00140 -0.01601 0.00000 -0.02086 2.06751 A21 2.11270 -0.00141 -0.00731 0.00000 -0.01237 2.10034 A22 1.97153 0.00663 0.11551 0.00000 0.13888 2.11041 A23 2.13652 -0.00122 -0.06496 0.00000 -0.07585 2.06067 A24 2.16664 -0.00539 -0.04509 0.00000 -0.05667 2.10997 D1 -1.49931 0.03238 0.79370 0.00000 0.79318 -0.70613 D2 2.52115 0.01890 0.87473 0.00000 0.86920 -2.89283 D3 0.44402 0.02018 0.92710 0.00000 0.92947 1.37349 D4 2.65940 0.01513 0.78353 0.00000 0.78153 -2.84226 D5 0.39668 0.00165 0.86456 0.00000 0.85754 1.25422 D6 -1.68045 0.00293 0.91692 0.00000 0.91782 -0.76264 D7 0.60908 0.01267 0.81537 0.00000 0.82090 1.42998 D8 -1.65364 -0.00081 0.89640 0.00000 0.89691 -0.75673 D9 2.55241 0.00047 0.94877 0.00000 0.95718 -2.77359 D10 0.75108 -0.00856 -0.35963 0.00000 -0.34837 0.40271 D11 -2.52490 -0.00879 -0.29073 0.00000 -0.28350 -2.80840 D12 2.87362 0.00377 -0.34392 0.00000 -0.33353 2.54009 D13 -0.40236 0.00355 -0.27501 0.00000 -0.26867 -0.67103 D14 -1.32962 -0.00082 -0.40973 0.00000 -0.41017 -1.73979 D15 1.67759 -0.00105 -0.34083 0.00000 -0.34531 1.33228 D16 1.30769 -0.03236 -0.71700 0.00000 -0.70996 0.59773 D17 -1.98648 -0.01749 -0.64089 0.00000 -0.63969 -2.62618 D18 -2.72998 -0.01460 -0.78080 0.00000 -0.76911 2.78409 D19 0.25903 0.00027 -0.70469 0.00000 -0.69884 -0.43981 D20 -0.62400 -0.02111 -0.86714 0.00000 -0.86701 -1.49101 D21 2.36501 -0.00624 -0.79103 0.00000 -0.79674 1.56827 D22 -0.30657 0.00175 0.18876 0.00000 0.18349 -0.12308 D23 2.90513 0.01094 0.13534 0.00000 0.12859 3.03372 D24 2.99235 -0.01353 0.11040 0.00000 0.11119 3.10354 D25 -0.07914 -0.00433 0.05698 0.00000 0.05629 -0.02285 D26 -0.49663 0.00991 0.26014 0.00000 0.25202 -0.24461 D27 2.79258 0.00389 0.17490 0.00000 0.17278 2.96537 D28 2.57646 0.00129 0.31236 0.00000 0.30563 2.88208 D29 -0.41751 -0.00474 0.22712 0.00000 0.22639 -0.19112 D30 0.23324 -0.01063 -0.15596 0.00000 -0.15313 0.08011 D31 -2.77127 -0.01079 -0.22595 0.00000 -0.21873 -2.98999 D32 -3.05811 -0.00450 -0.06959 0.00000 -0.07304 -3.13115 D33 0.22057 -0.00467 -0.13958 0.00000 -0.13864 0.08193 Item Value Threshold Converged? Maximum Force 0.039912 0.000450 NO RMS Force 0.011734 0.000300 NO Maximum Displacement 1.606166 0.001800 NO RMS Displacement 0.449894 0.001200 NO Predicted change in Energy=-6.065964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042160 -0.874651 0.402719 2 6 0 1.151610 0.100662 -0.026536 3 6 0 0.621868 1.225230 -0.885053 4 6 0 -0.606093 1.724400 -0.671280 5 6 0 -1.503437 1.070508 0.303458 6 6 0 -1.237372 -0.159867 0.774933 7 1 0 0.386285 -1.480808 1.247845 8 1 0 1.971397 -0.426879 -0.525465 9 1 0 1.289768 1.664602 -1.621177 10 1 0 -0.960302 2.595521 -1.213335 11 1 0 -2.421136 1.579351 0.584678 12 1 0 -1.964442 -0.694786 1.380014 13 1 0 1.597812 0.546629 0.874900 14 1 0 -0.159035 -1.591142 -0.395709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538302 0.000000 3 C 2.530596 1.510739 0.000000 4 C 2.885961 2.478253 1.342668 0.000000 5 C 2.486436 2.845834 2.439963 1.477470 0.000000 6 C 1.512171 2.533271 2.851459 2.457745 1.344211 7 H 1.095485 2.170441 3.453606 3.865387 3.312420 8 H 2.187231 1.095117 2.163330 3.360464 3.873468 9 H 3.478575 2.237828 1.086746 2.121360 3.443714 10 H 3.957102 3.477497 2.118662 1.085421 2.218406 11 H 3.481819 3.914667 3.397850 2.211979 1.086359 12 H 2.239176 3.510113 3.937764 3.450417 2.118433 13 H 2.159408 1.100259 2.123770 2.938539 3.196677 14 H 1.091479 2.171700 2.963312 3.356877 3.062782 6 7 8 9 10 6 C 0.000000 7 H 2.145878 0.000000 8 H 3.472539 2.601533 0.000000 9 H 3.931471 4.352146 2.457538 0.000000 10 H 3.409127 4.948451 4.266489 2.468960 0.000000 11 H 2.112434 4.205470 4.954969 4.317855 2.529721 12 H 1.086688 2.482179 4.381032 5.016347 4.308117 13 H 2.923593 2.391106 1.745940 2.752300 3.886210 14 H 2.140505 1.735171 2.431272 3.768377 4.340356 11 12 13 14 11 H 0.000000 12 H 2.452107 0.000000 13 H 4.159650 3.806035 0.000000 14 H 4.016253 2.686288 3.044836 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 -1.364364 -0.369418 0.212790 2 6 0 -0.934455 1.034857 -0.244991 3 6 0 0.505238 1.332473 0.102918 4 6 0 1.426083 0.355521 0.083798 5 6 0 1.004453 -1.044871 -0.126079 6 6 0 -0.286679 -1.403982 -0.021583 7 1 0 -2.281187 -0.666062 -0.308291 8 1 0 -1.605584 1.803629 0.152319 9 1 0 0.782679 2.366402 0.290090 10 1 0 2.478787 0.573124 0.234139 11 1 0 1.769960 -1.794853 -0.304133 12 1 0 -0.577628 -2.450881 -0.037140 13 1 0 -1.036164 1.096127 -1.338824 14 1 0 -1.632519 -0.354967 1.270718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0701910 5.0097232 2.6649628 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4390173995 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990194 0.010837 0.002000 0.139267 Ang= 16.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.940291 -0.052320 0.008864 -0.336209 Ang= -39.80 deg. Keep R1 ints in memory in canonical form, NReq=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417721877 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0101 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 0.000070681 0.001314562 0.003470808 2 6 -0.000738978 0.000460548 0.000756252 3 6 0.001933859 0.002089624 -0.000253052 4 6 -0.000291575 -0.006462073 0.006283001 5 6 0.000837473 0.002198656 -0.003948812 6 6 0.002785125 0.002264738 -0.001944975 7 1 0.001185453 -0.000196620 0.001091682 8 1 -0.001000740 -0.001733218 -0.001026106 9 1 0.000160604 0.001870598 -0.000101718 10 1 -0.001496787 0.000121167 -0.001101552 11 1 -0.001629016 -0.000009036 -0.001115108 12 1 0.000291168 0.000984861 0.002734637 13 1 0.000640086 0.001203863 0.001563702 14 1 -0.002747353 -0.004107670 -0.006408758 ------------------------------------------------------------------- Cartesian Forces: Max 0.006462073 RMS 0.002387080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007894909 RMS 0.001532026 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00958 0.01119 0.01352 0.01506 Eigenvalues --- 0.01624 0.02346 0.03821 0.03833 0.05333 Eigenvalues --- 0.05792 0.09210 0.10362 0.10446 0.12596 Eigenvalues --- 0.15716 0.15971 0.15990 0.16176 0.19294 Eigenvalues --- 0.21003 0.22160 0.26835 0.28496 0.29781 Eigenvalues --- 0.32669 0.37089 0.37181 0.37229 0.37230 Eigenvalues --- 0.37232 0.37250 0.37300 0.43529 0.50827 Eigenvalues --- 0.53444 RFO step: Lambda=-5.75335031D-04 EMin= 1.23472148D-03 Quartic linear search produced a step of -0.24427. Iteration 1 RMS(Cart)= 0.02965391 RMS(Int)= 0.00116455 Iteration 2 RMS(Cart)= 0.00060741 RMS(Int)= 0.00106155 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00106155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90697 0.00070 0.00807 -0.00436 0.00464 2.91160 R2 2.85759 0.00005 0.00003 0.00122 0.00137 2.85896 R3 2.07017 0.00132 0.00109 0.00072 0.00181 2.07198 R4 2.06260 0.00789 0.00270 0.00748 0.01018 2.07277 R5 2.85488 0.00049 0.00010 0.00266 0.00336 2.85824 R6 2.06947 0.00055 0.00151 -0.00058 0.00093 2.07040 R7 2.07919 0.00203 -0.00002 0.00194 0.00193 2.08111 R8 2.53727 -0.00038 -0.00105 0.00204 0.00077 2.53804 R9 2.05365 0.00092 0.00071 0.00060 0.00131 2.05496 R10 2.79201 -0.00557 -0.00438 -0.00404 -0.00928 2.78273 R11 2.05115 0.00114 0.00075 0.00067 0.00143 2.05258 R12 2.54019 -0.00091 -0.00187 -0.00065 -0.00323 2.53696 R13 2.05292 0.00108 0.00044 0.00094 0.00138 2.05430 R14 2.05354 0.00084 0.00070 0.00027 0.00098 2.05452 A1 1.95979 -0.00149 0.01044 -0.01248 0.00186 1.96165 A2 1.91722 -0.00096 -0.00175 0.00303 -0.00024 1.91698 A3 1.92305 0.00151 -0.00087 -0.00016 -0.00179 1.92126 A4 1.91501 0.00117 -0.00402 0.00758 0.00244 1.91745 A5 1.91174 -0.00053 -0.00444 -0.00097 -0.00669 1.90504 A6 1.83280 0.00044 -0.00023 0.00422 0.00456 1.83736 A7 1.95803 0.00021 0.01095 -0.00283 0.01283 1.97086 A8 1.94078 -0.00089 -0.00646 -0.00287 -0.01114 1.92964 A9 1.89742 -0.00019 0.00488 -0.00572 -0.00146 1.89596 A10 1.94140 0.00026 -0.01026 0.00290 -0.00886 1.93253 A11 1.88186 -0.00006 0.00283 0.00095 0.00272 1.88458 A12 1.83894 0.00072 -0.00265 0.00814 0.00604 1.84497 A13 2.10245 -0.00177 0.00928 -0.00923 0.00275 2.10520 A14 2.06052 0.00207 -0.00512 0.00931 0.00282 2.06333 A15 2.11720 -0.00024 -0.00360 0.00087 -0.00413 2.11307 A16 2.08974 0.00284 0.00586 0.00382 0.01104 2.10078 A17 2.11451 -0.00064 -0.00291 0.00008 -0.00356 2.11095 A18 2.07884 -0.00220 -0.00293 -0.00373 -0.00738 2.07145 A19 2.11330 -0.00092 0.00067 -0.00379 -0.00231 2.11099 A20 2.06751 0.00029 -0.00063 0.00309 0.00209 2.06960 A21 2.10034 0.00064 0.00041 0.00118 0.00119 2.10153 A22 2.11041 0.00119 0.00739 -0.00209 0.00718 2.11759 A23 2.06067 -0.00015 -0.00470 0.00359 -0.00197 2.05870 A24 2.10997 -0.00105 -0.00228 -0.00202 -0.00520 2.10477 D1 -0.70613 -0.00001 0.09012 -0.04626 0.04382 -0.66231 D2 -2.89283 0.00018 0.10053 -0.04572 0.05445 -2.83839 D3 1.37349 -0.00008 0.10454 -0.05057 0.05423 1.42772 D4 -2.84226 0.00021 0.08933 -0.04955 0.03958 -2.80267 D5 1.25422 0.00040 0.09974 -0.04900 0.05021 1.30444 D6 -0.76264 0.00014 0.10375 -0.05386 0.04999 -0.71264 D7 1.42998 -0.00064 0.09110 -0.05630 0.03523 1.46521 D8 -0.75673 -0.00045 0.10151 -0.05576 0.04586 -0.71087 D9 -2.77359 -0.00070 0.10552 -0.06062 0.04564 -2.72795 D10 0.40271 0.00148 -0.04353 0.05149 0.00880 0.41151 D11 -2.80840 0.00124 -0.03473 0.04311 0.00885 -2.79955 D12 2.54009 0.00006 -0.04153 0.05222 0.01152 2.55161 D13 -0.67103 -0.00017 -0.03273 0.04384 0.01158 -0.65945 D14 -1.73979 0.00094 -0.04635 0.06095 0.01460 -1.72519 D15 1.33228 0.00071 -0.03755 0.05257 0.01465 1.34693 D16 0.59773 -0.00098 -0.08301 0.01119 -0.07113 0.52659 D17 -2.62618 -0.00022 -0.07296 0.02414 -0.04855 -2.67473 D18 2.78409 -0.00180 -0.09138 0.00748 -0.08300 2.70109 D19 -0.43981 -0.00104 -0.08133 0.02043 -0.06042 -0.50024 D20 -1.49101 -0.00083 -0.09835 0.01935 -0.07897 -1.56998 D21 1.56827 -0.00007 -0.08829 0.03230 -0.05639 1.51188 D22 -0.12308 0.00117 0.02269 0.02273 0.04512 -0.07796 D23 3.03372 0.00147 0.01699 0.00945 0.02590 3.05962 D24 3.10354 0.00028 0.01232 0.00897 0.02154 3.12508 D25 -0.02285 0.00058 0.00663 -0.00431 0.00233 -0.02052 D26 -0.24461 0.00036 0.03148 -0.01723 0.01359 -0.23102 D27 2.96537 0.00006 0.02035 -0.02533 -0.00525 2.96012 D28 2.88208 0.00008 0.03706 -0.00419 0.03240 2.91449 D29 -0.19112 -0.00021 0.02593 -0.01229 0.01356 -0.17755 D30 0.08011 -0.00192 -0.01837 -0.02254 -0.04085 0.03926 D31 -2.98999 -0.00172 -0.02738 -0.01414 -0.04105 -3.03104 D32 -3.13115 -0.00164 -0.00705 -0.01422 -0.02164 3.13040 D33 0.08193 -0.00144 -0.01606 -0.00582 -0.02184 0.06009 Item Value Threshold Converged? Maximum Force 0.007895 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.090978 0.001800 NO RMS Displacement 0.029624 0.001200 NO Predicted change in Energy=-5.096047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043454 -0.873926 0.414998 2 6 0 1.154355 0.094001 -0.035490 3 6 0 0.631719 1.245075 -0.865903 4 6 0 -0.610079 1.719079 -0.673274 5 6 0 -1.517733 1.062141 0.282248 6 6 0 -1.236575 -0.153558 0.777559 7 1 0 0.391155 -1.467987 1.268454 8 1 0 1.940820 -0.446608 -0.573608 9 1 0 1.306195 1.711996 -1.579755 10 1 0 -0.964427 2.592701 -1.212720 11 1 0 -2.446866 1.561789 0.544604 12 1 0 -1.956945 -0.677113 1.401236 13 1 0 1.639780 0.513495 0.859609 14 1 0 -0.165769 -1.602313 -0.377967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540755 0.000000 3 C 2.544981 1.512516 0.000000 4 C 2.887060 2.482110 1.343074 0.000000 5 C 2.490640 2.859774 2.443739 1.472557 0.000000 6 C 1.512897 2.537495 2.854411 2.450343 1.342500 7 H 1.096444 2.173143 3.460354 3.863957 3.319338 8 H 2.181729 1.095608 2.158928 3.347718 3.869160 9 H 3.501507 2.241811 1.087437 2.119873 3.444407 10 H 3.960151 3.481179 2.117560 1.086177 2.209907 11 H 3.485857 3.931883 3.401106 2.209469 1.087091 12 H 2.238972 3.512690 3.941561 3.443744 2.114249 13 H 2.161220 1.101278 2.128094 2.977419 3.256416 14 H 1.096865 2.176580 2.996946 3.363965 3.059903 6 7 8 9 10 6 C 0.000000 7 H 2.149002 0.000000 8 H 3.465165 2.614932 0.000000 9 H 3.937372 4.365991 2.464680 0.000000 10 H 3.402530 4.948031 4.252802 2.462942 0.000000 11 H 2.112223 4.214008 4.953367 4.315198 2.519641 12 H 1.087206 2.481267 4.375581 5.024165 4.302272 13 H 2.953829 2.377496 1.751152 2.738280 3.924224 14 H 2.140270 1.743246 2.410735 3.820420 4.351185 11 12 13 14 11 H 0.000000 12 H 2.446738 0.000000 13 H 4.230700 3.827184 0.000000 14 H 4.008251 2.688841 3.044378 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 -1.337179 -0.473166 0.205537 2 6 0 -1.013201 0.970498 -0.224341 3 6 0 0.413077 1.370251 0.081657 4 6 0 1.394534 0.453425 0.086012 5 6 0 1.082384 -0.972159 -0.110700 6 6 0 -0.181206 -1.419193 -0.034496 7 1 0 -2.226792 -0.829261 -0.327357 8 1 0 -1.719147 1.674731 0.229589 9 1 0 0.628825 2.424094 0.240983 10 1 0 2.430822 0.745175 0.230130 11 1 0 1.902846 -1.666542 -0.273312 12 1 0 -0.394948 -2.484275 -0.078432 13 1 0 -1.164344 1.056074 -1.311836 14 1 0 -1.607723 -0.497932 1.268225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0577061 5.0071225 2.6521714 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2514340354 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999341 -0.001601 -0.001051 -0.036241 Ang= -4.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418355342 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0101 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 -0.001050262 0.001377017 0.000764431 2 6 0.000206027 0.000945981 0.000980284 3 6 -0.000694986 -0.000368678 -0.000263083 4 6 0.000623959 -0.002777212 0.003806325 5 6 0.000906004 0.001353134 -0.002626679 6 6 0.001433205 -0.000278565 -0.000323110 7 1 0.000835183 -0.000007636 0.000174616 8 1 -0.000241069 -0.000984194 -0.000136541 9 1 0.000175356 0.001089149 0.000389053 10 1 -0.000772427 0.000162830 -0.000966535 11 1 -0.000810082 -0.000051330 -0.000891343 12 1 0.000265315 0.000554583 0.001918385 13 1 0.000994715 0.001043921 0.000607702 14 1 -0.001870938 -0.002058999 -0.003433505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806325 RMS 0.001315980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004207767 RMS 0.000850303 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -6.33D-04 DEPred=-5.10D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.2000D+00 7.2275D-01 Trust test= 1.24D+00 RLast= 2.41D-01 DXMaxT set to 7.23D-01 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00837 0.00977 0.01390 0.01492 Eigenvalues --- 0.01610 0.01952 0.03460 0.03810 0.05332 Eigenvalues --- 0.05706 0.09313 0.09658 0.10472 0.12579 Eigenvalues --- 0.15710 0.15965 0.16026 0.16165 0.19791 Eigenvalues --- 0.21233 0.22041 0.27148 0.28565 0.29511 Eigenvalues --- 0.30732 0.36491 0.37112 0.37188 0.37230 Eigenvalues --- 0.37233 0.37256 0.37294 0.37350 0.50928 Eigenvalues --- 0.53521 RFO step: Lambda=-6.60085904D-04 EMin= 1.83214661D-03 Quartic linear search produced a step of 1.63890. Iteration 1 RMS(Cart)= 0.07585520 RMS(Int)= 0.00349593 Iteration 2 RMS(Cart)= 0.00384081 RMS(Int)= 0.00089174 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00089173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91160 0.00074 0.00760 0.00468 0.01196 2.92357 R2 2.85896 -0.00054 0.00225 -0.00427 -0.00197 2.85699 R3 2.07198 0.00040 0.00297 -0.00311 -0.00014 2.07184 R4 2.07277 0.00421 0.01668 -0.00657 0.01011 2.08288 R5 2.85824 -0.00042 0.00550 -0.00613 -0.00116 2.85708 R6 2.07040 0.00038 0.00152 0.00045 0.00198 2.07237 R7 2.08111 0.00133 0.00316 -0.00083 0.00232 2.08344 R8 2.53804 -0.00104 0.00126 -0.00385 -0.00268 2.53537 R9 2.05496 0.00032 0.00214 -0.00205 0.00009 2.05504 R10 2.78273 -0.00304 -0.01522 0.00371 -0.01105 2.77168 R11 2.05258 0.00086 0.00234 0.00072 0.00306 2.05564 R12 2.53696 0.00023 -0.00530 0.00299 -0.00182 2.53514 R13 2.05430 0.00045 0.00227 -0.00195 0.00031 2.05462 R14 2.05452 0.00066 0.00160 0.00057 0.00217 2.05669 A1 1.96165 -0.00003 0.00304 0.01957 0.02017 1.98182 A2 1.91698 -0.00110 -0.00039 -0.00495 -0.00467 1.91232 A3 1.92126 0.00095 -0.00294 -0.00371 -0.00599 1.91526 A4 1.91745 0.00048 0.00399 -0.00170 0.00322 1.92067 A5 1.90504 -0.00065 -0.01097 -0.00693 -0.01732 1.88773 A6 1.83736 0.00038 0.00748 -0.00392 0.00323 1.84059 A7 1.97086 -0.00079 0.02103 -0.00657 0.01059 1.98145 A8 1.92964 -0.00032 -0.01827 -0.00801 -0.02537 1.90427 A9 1.89596 0.00069 -0.00240 0.02679 0.02501 1.92097 A10 1.93253 0.00047 -0.01452 -0.00736 -0.02057 1.91197 A11 1.88458 0.00006 0.00446 0.00875 0.01340 1.89798 A12 1.84497 -0.00004 0.00989 -0.01269 -0.00294 1.84203 A13 2.10520 -0.00016 0.00451 0.01548 0.01686 2.12206 A14 2.06333 0.00056 0.00461 -0.01316 -0.00720 2.05613 A15 2.11307 -0.00039 -0.00677 -0.00520 -0.01069 2.10238 A16 2.10078 0.00127 0.01809 -0.00259 0.01329 2.11407 A17 2.11095 -0.00042 -0.00584 -0.00329 -0.00833 2.10261 A18 2.07145 -0.00085 -0.01210 0.00588 -0.00546 2.06599 A19 2.11099 -0.00031 -0.00378 0.00551 0.00005 2.11104 A20 2.06960 -0.00012 0.00342 -0.00537 -0.00171 2.06789 A21 2.10153 0.00043 0.00195 0.00053 0.00273 2.10426 A22 2.11759 -0.00021 0.01177 -0.00670 0.00339 2.12099 A23 2.05870 0.00026 -0.00322 0.00148 -0.00095 2.05775 A24 2.10477 -0.00005 -0.00852 0.00613 -0.00160 2.10317 D1 -0.66231 -0.00037 0.07182 0.03629 0.10856 -0.55375 D2 -2.83839 -0.00015 0.08923 0.05710 0.14692 -2.69147 D3 1.42772 -0.00032 0.08888 0.06134 0.15051 1.57823 D4 -2.80267 -0.00018 0.06488 0.02849 0.09365 -2.70903 D5 1.30444 0.00005 0.08229 0.04931 0.13201 1.43644 D6 -0.71264 -0.00013 0.08194 0.05354 0.13560 -0.57704 D7 1.46521 -0.00055 0.05774 0.03821 0.09583 1.56103 D8 -0.71087 -0.00032 0.07515 0.05903 0.13418 -0.57668 D9 -2.72795 -0.00050 0.07480 0.06327 0.13777 -2.59017 D10 0.41151 0.00117 0.01442 -0.01348 0.00056 0.41207 D11 -2.79955 0.00107 0.01451 0.00166 0.01590 -2.78365 D12 2.55161 0.00009 0.01889 -0.00750 0.01116 2.56278 D13 -0.65945 -0.00001 0.01898 0.00763 0.02651 -0.63294 D14 -1.72519 0.00044 0.02392 -0.01702 0.00712 -1.71807 D15 1.34693 0.00035 0.02401 -0.00189 0.02246 1.36939 D16 0.52659 -0.00022 -0.11658 -0.02431 -0.14072 0.38587 D17 -2.67473 -0.00008 -0.07958 -0.07896 -0.15820 -2.83293 D18 2.70109 -0.00087 -0.13604 -0.04552 -0.18176 2.51933 D19 -0.50024 -0.00074 -0.09903 -0.10017 -0.19924 -0.69948 D20 -1.56998 -0.00063 -0.12942 -0.05966 -0.18883 -1.75881 D21 1.51188 -0.00050 -0.09241 -0.11431 -0.20631 1.30557 D22 -0.07796 0.00021 0.07394 -0.01632 0.05809 -0.01987 D23 3.05962 0.00064 0.04245 -0.01570 0.02714 3.08676 D24 3.12508 0.00004 0.03531 0.04014 0.07587 -3.08223 D25 -0.02052 0.00047 0.00382 0.04076 0.04492 0.02440 D26 -0.23102 0.00025 0.02227 0.03723 0.05992 -0.17110 D27 2.96012 0.00018 -0.00860 0.02171 0.01330 2.97342 D28 2.91449 -0.00018 0.05311 0.03665 0.09025 3.00474 D29 -0.17755 -0.00025 0.02223 0.02112 0.04363 -0.13393 D30 0.03926 -0.00110 -0.06695 -0.01952 -0.08651 -0.04725 D31 -3.03104 -0.00101 -0.06728 -0.03484 -0.10228 -3.13333 D32 3.13040 -0.00104 -0.03546 -0.00387 -0.03905 3.09135 D33 0.06009 -0.00095 -0.03579 -0.01920 -0.05482 0.00528 Item Value Threshold Converged? Maximum Force 0.004208 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.236581 0.001800 NO RMS Displacement 0.075703 0.001200 NO Predicted change in Energy=-2.109193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044471 -0.863443 0.447739 2 6 0 1.161420 0.079847 -0.058327 3 6 0 0.641243 1.273243 -0.827140 4 6 0 -0.617276 1.712718 -0.675362 5 6 0 -1.552974 1.035637 0.228665 6 6 0 -1.245779 -0.148538 0.779200 7 1 0 0.401662 -1.419223 1.322699 8 1 0 1.853779 -0.489959 -0.689680 9 1 0 1.342150 1.815288 -1.457644 10 1 0 -0.957458 2.603420 -1.199032 11 1 0 -2.505729 1.514032 0.442027 12 1 0 -1.948821 -0.648143 1.443011 13 1 0 1.764973 0.440990 0.790685 14 1 0 -0.172575 -1.627098 -0.316850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547085 0.000000 3 C 2.558687 1.511904 0.000000 4 C 2.887191 2.492140 1.341658 0.000000 5 C 2.491250 2.892029 2.446583 1.466708 0.000000 6 C 1.511854 2.558949 2.857034 2.444390 1.341539 7 H 1.096373 2.175241 3.453778 3.852212 3.323228 8 H 2.169518 1.096653 2.144300 3.310303 3.844056 9 H 3.534127 2.236629 1.087483 2.112306 3.439947 10 H 3.966718 3.487015 2.112704 1.087797 2.202476 11 H 3.486536 3.969285 3.401793 2.203245 1.087257 12 H 2.238333 3.529530 3.943823 3.440084 2.113396 13 H 2.186157 1.102507 2.138405 3.072735 3.417344 14 H 1.102213 2.181751 3.055269 3.388312 3.048482 6 7 8 9 10 6 C 0.000000 7 H 2.150371 0.000000 8 H 3.446946 2.649877 0.000000 9 H 3.944295 4.367709 2.483082 0.000000 10 H 3.401441 4.938420 4.210878 2.444633 0.000000 11 H 2.113125 4.222853 4.929711 4.301822 2.505390 12 H 1.088356 2.476653 4.362701 5.031181 4.305328 13 H 3.067948 2.366864 1.751010 2.668793 4.005834 14 H 2.130548 1.749595 2.353337 3.930117 4.392217 11 12 13 14 11 H 0.000000 12 H 2.446858 0.000000 13 H 4.417224 3.924794 0.000000 14 H 3.985749 2.685240 3.042649 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 -1.186592 -0.785440 0.178607 2 6 0 -1.229667 0.719959 -0.175499 3 6 0 0.085766 1.430676 0.048935 4 6 0 1.248698 0.762473 0.082691 5 6 0 1.290289 -0.695363 -0.072936 6 6 0 0.163510 -1.423290 -0.058193 7 1 0 -1.958712 -1.318349 -0.388730 8 1 0 -2.014790 1.205627 0.416410 9 1 0 0.071827 2.516341 0.110216 10 1 0 2.189234 1.297442 0.194506 11 1 0 2.257441 -1.176033 -0.198241 12 1 0 0.203504 -2.505491 -0.166637 13 1 0 -1.528859 0.852445 -1.228330 14 1 0 -1.451672 -0.926071 1.239186 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0355973 5.0030940 2.6265342 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9285428238 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.26D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992965 -0.004316 -0.002891 -0.118292 Ang= -13.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418252262 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0102 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 -0.000655384 0.000438263 -0.000295478 2 6 -0.000315602 -0.000342950 -0.000980472 3 6 -0.000071836 -0.000161971 0.001211960 4 6 -0.000338388 0.000792738 0.000003027 5 6 0.000665941 -0.000216669 0.000085971 6 6 0.000109464 -0.000085615 0.001199693 7 1 0.000213544 -0.000625506 -0.000110432 8 1 0.001177785 -0.000154075 0.000774276 9 1 0.000251240 -0.000356682 -0.000898859 10 1 -0.000059820 -0.000212414 -0.000274714 11 1 -0.000171563 0.000215258 0.000072778 12 1 -0.000010441 -0.000250007 -0.000331019 13 1 -0.000521300 0.000848749 -0.000023954 14 1 -0.000273639 0.000110880 -0.000432778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211960 RMS 0.000516153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628858 RMS 0.000269063 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= 1.03D-04 DEPred=-2.11D-04 R=-4.89D-01 Trust test=-4.89D-01 RLast= 6.30D-01 DXMaxT set to 3.61D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00734 0.00983 0.01376 0.01487 Eigenvalues --- 0.01620 0.01901 0.03432 0.03771 0.05287 Eigenvalues --- 0.05655 0.09410 0.09849 0.10659 0.12695 Eigenvalues --- 0.15731 0.15968 0.16032 0.16171 0.20040 Eigenvalues --- 0.21489 0.22105 0.27179 0.28622 0.29691 Eigenvalues --- 0.31001 0.36372 0.37114 0.37197 0.37230 Eigenvalues --- 0.37242 0.37251 0.37300 0.37376 0.51053 Eigenvalues --- 0.53598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-5.79897035D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44384 0.55616 Iteration 1 RMS(Cart)= 0.09064377 RMS(Int)= 0.00472495 Iteration 2 RMS(Cart)= 0.00533751 RMS(Int)= 0.00070337 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.00070313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92357 0.00032 -0.00665 -0.00817 -0.01559 2.90798 R2 2.85699 -0.00019 0.00110 0.00142 0.00221 2.85920 R3 2.07184 0.00030 0.00008 0.00072 0.00080 2.07264 R4 2.08288 0.00028 -0.00562 0.00973 0.00411 2.08699 R5 2.85708 -0.00033 0.00064 0.00261 0.00308 2.86016 R6 2.07237 0.00038 -0.00110 -0.00047 -0.00157 2.07080 R7 2.08344 -0.00003 -0.00129 0.00303 0.00174 2.08517 R8 2.53537 0.00026 0.00149 0.00284 0.00477 2.54014 R9 2.05504 0.00051 -0.00005 0.00084 0.00079 2.05584 R10 2.77168 0.00015 0.00615 -0.00576 0.00102 2.77270 R11 2.05564 -0.00002 -0.00170 0.00104 -0.00066 2.05498 R12 2.53514 0.00022 0.00101 0.00012 0.00143 2.53657 R13 2.05462 0.00026 -0.00017 0.00133 0.00116 2.05577 R14 2.05669 -0.00008 -0.00121 0.00030 -0.00091 2.05578 A1 1.98182 0.00013 -0.01122 -0.02041 -0.03442 1.94740 A2 1.91232 0.00005 0.00259 0.00280 0.00669 1.91901 A3 1.91526 -0.00015 0.00333 -0.00086 0.00275 1.91801 A4 1.92067 -0.00017 -0.00179 0.01267 0.01164 1.93232 A5 1.88773 0.00015 0.00963 -0.00054 0.00986 1.89758 A6 1.84059 -0.00002 -0.00180 0.00841 0.00615 1.84674 A7 1.98145 -0.00013 -0.00589 -0.00989 -0.01873 1.96273 A8 1.90427 0.00006 0.01411 -0.00221 0.01309 1.91736 A9 1.92097 0.00035 -0.01391 -0.00599 -0.01940 1.90157 A10 1.91197 0.00030 0.01144 0.00803 0.02045 1.93241 A11 1.89798 -0.00039 -0.00745 0.00130 -0.00540 1.89258 A12 1.84203 -0.00020 0.00164 0.01033 0.01150 1.85353 A13 2.12206 0.00019 -0.00938 -0.01481 -0.02554 2.09652 A14 2.05613 -0.00028 0.00400 0.01390 0.01851 2.07464 A15 2.10238 0.00010 0.00594 0.00182 0.00838 2.11076 A16 2.11407 -0.00031 -0.00739 0.00263 -0.00523 2.10884 A17 2.10261 0.00010 0.00464 0.00082 0.00579 2.10840 A18 2.06599 0.00021 0.00304 -0.00374 -0.00038 2.06562 A19 2.11104 0.00024 -0.00003 -0.00581 -0.00631 2.10473 A20 2.06789 -0.00021 0.00095 0.00328 0.00462 2.07251 A21 2.10426 -0.00003 -0.00152 0.00253 0.00139 2.10565 A22 2.12099 -0.00026 -0.00189 -0.00863 -0.01206 2.10893 A23 2.05775 -0.00002 0.00053 0.00874 0.00991 2.06766 A24 2.10317 0.00027 0.00089 -0.00084 0.00077 2.10394 D1 -0.55375 -0.00029 -0.06038 -0.11248 -0.17283 -0.72658 D2 -2.69147 -0.00063 -0.08171 -0.11440 -0.19580 -2.88727 D3 1.57823 -0.00062 -0.08371 -0.12222 -0.20607 1.37216 D4 -2.70903 -0.00019 -0.05208 -0.11653 -0.16855 -2.87758 D5 1.43644 -0.00053 -0.07342 -0.11846 -0.19153 1.24492 D6 -0.57704 -0.00052 -0.07541 -0.12627 -0.20180 -0.77884 D7 1.56103 -0.00011 -0.05329 -0.12774 -0.18138 1.37965 D8 -0.57668 -0.00045 -0.07463 -0.12966 -0.20436 -0.78104 D9 -2.59017 -0.00043 -0.07662 -0.13748 -0.21463 -2.80480 D10 0.41207 0.00010 -0.00031 0.10220 0.10113 0.51321 D11 -2.78365 -0.00008 -0.00885 0.08679 0.07738 -2.70627 D12 2.56278 0.00013 -0.00621 0.10076 0.09384 2.65662 D13 -0.63294 -0.00006 -0.01474 0.08534 0.07009 -0.56285 D14 -1.71807 0.00009 -0.00396 0.11716 0.11314 -1.60493 D15 1.36939 -0.00009 -0.01249 0.10174 0.08939 1.45879 D16 0.38587 0.00017 0.07826 0.05495 0.13277 0.51864 D17 -2.83293 0.00038 0.08799 0.06860 0.15644 -2.67649 D18 2.51933 0.00038 0.10109 0.05116 0.15161 2.67094 D19 -0.69948 0.00059 0.11081 0.06481 0.17529 -0.52419 D20 -1.75881 0.00008 0.10502 0.06848 0.17353 -1.58528 D21 1.30557 0.00030 0.11474 0.08214 0.19721 1.50278 D22 -0.01987 0.00000 -0.03231 0.02466 -0.00755 -0.02742 D23 3.08676 0.00015 -0.01509 0.01455 -0.00041 3.08635 D24 -3.08223 -0.00020 -0.04220 0.01015 -0.03212 -3.11435 D25 0.02440 -0.00005 -0.02498 0.00004 -0.02498 -0.00058 D26 -0.17110 -0.00022 -0.03333 -0.04146 -0.07452 -0.24562 D27 2.97342 0.00001 -0.00740 -0.04398 -0.05145 2.92197 D28 3.00474 -0.00036 -0.05019 -0.03165 -0.08161 2.92313 D29 -0.13393 -0.00014 -0.02426 -0.03416 -0.05854 -0.19247 D30 -0.04725 0.00015 0.04812 -0.02748 0.02036 -0.02689 D31 -3.13333 0.00035 0.05689 -0.01195 0.04434 -3.08899 D32 3.09135 -0.00008 0.02172 -0.02492 -0.00314 3.08821 D33 0.00528 0.00012 0.03049 -0.00939 0.02084 0.02612 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.275691 0.001800 NO RMS Displacement 0.091978 0.001200 NO Predicted change in Energy=-5.691596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038753 -0.875344 0.397825 2 6 0 1.155763 0.099068 -0.015485 3 6 0 0.640012 1.246156 -0.857489 4 6 0 -0.617915 1.690750 -0.693840 5 6 0 -1.520257 1.055124 0.272897 6 6 0 -1.218827 -0.139506 0.805584 7 1 0 0.389361 -1.523821 1.209928 8 1 0 1.947171 -0.444431 -0.543791 9 1 0 1.318527 1.731891 -1.555493 10 1 0 -0.983615 2.546651 -1.256187 11 1 0 -2.449358 1.558779 0.530893 12 1 0 -1.911016 -0.632578 1.484719 13 1 0 1.622398 0.515651 0.893502 14 1 0 -0.201914 -1.549620 -0.443072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538835 0.000000 3 C 2.537339 1.513533 0.000000 4 C 2.864923 2.477812 1.344182 0.000000 5 C 2.484517 2.856272 2.445614 1.467249 0.000000 6 C 1.513021 2.523836 2.853271 2.441148 1.342295 7 H 1.096795 2.173195 3.465517 3.869419 3.342996 8 H 2.171264 1.095821 2.159897 3.340835 3.865062 9 H 3.500135 2.250385 1.087902 2.119894 3.443795 10 H 3.935866 3.479504 2.118116 1.087446 2.202439 11 H 3.483297 3.927618 3.401403 2.207162 1.087869 12 H 2.245412 3.491569 3.939965 3.437452 2.114129 13 H 2.165293 1.103425 2.136513 2.986556 3.248456 14 H 1.104390 2.178139 2.949059 3.276574 3.005882 6 7 8 9 10 6 C 0.000000 7 H 2.160114 0.000000 8 H 3.455045 2.582128 0.000000 9 H 3.938906 4.371563 2.480949 0.000000 10 H 3.394358 4.953335 4.247775 2.460341 0.000000 11 H 2.115144 4.245213 4.949471 4.310444 2.513553 12 H 1.087874 2.482249 4.363011 5.026287 4.298853 13 H 2.917108 2.404153 1.758706 2.751210 3.941755 14 H 2.140485 1.755757 2.418710 3.783853 4.248724 11 12 13 14 11 H 0.000000 12 H 2.449825 0.000000 13 H 4.218862 3.762045 0.000000 14 H 3.957493 2.734662 3.062661 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 -1.270320 -0.604280 0.236459 2 6 0 -1.110087 0.850959 -0.237480 3 6 0 0.264445 1.408798 0.062955 4 6 0 1.330160 0.590662 0.104562 5 6 0 1.177984 -0.853573 -0.104838 6 6 0 -0.035428 -1.425910 -0.062199 7 1 0 -2.156768 -1.053544 -0.227579 8 1 0 -1.889223 1.476766 0.212116 9 1 0 0.378484 2.482871 0.192930 10 1 0 2.329746 0.986169 0.268699 11 1 0 2.069205 -1.454940 -0.270790 12 1 0 -0.142671 -2.503211 -0.168930 13 1 0 -1.272913 0.892673 -1.328028 14 1 0 -1.456388 -0.626725 1.324830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0596597 5.0310711 2.6709600 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5071290937 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.005977 0.001039 0.065961 Ang= 7.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418846822 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0102 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 -0.001355211 0.000786619 -0.000566125 2 6 0.001145028 0.000072650 0.000067285 3 6 -0.002345607 -0.001353965 0.000427884 4 6 0.000949104 0.001081369 0.000398637 5 6 0.000721172 0.000171491 -0.000890561 6 6 -0.000812593 -0.002331388 0.000577834 7 1 0.000119898 0.000273834 -0.000198993 8 1 0.000622554 0.000024103 0.000158006 9 1 0.000103034 0.000045889 0.000429808 10 1 0.000064854 0.000086453 -0.000490190 11 1 0.000178422 0.000096424 -0.000259952 12 1 0.000168746 0.000027278 0.000515510 13 1 0.000667784 0.000341550 -0.000371216 14 1 -0.000227186 0.000677694 0.000202074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345607 RMS 0.000760067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296203 RMS 0.000486273 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -5.95D-04 DEPred=-5.69D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.62D-01 DXNew= 6.0776D-01 2.2854D+00 Trust test= 1.04D+00 RLast= 7.62D-01 DXMaxT set to 6.08D-01 ITU= 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00710 0.00986 0.01449 0.01494 Eigenvalues --- 0.01623 0.01824 0.03509 0.03945 0.05389 Eigenvalues --- 0.05764 0.09217 0.09460 0.10359 0.12510 Eigenvalues --- 0.15727 0.15962 0.16051 0.16167 0.20379 Eigenvalues --- 0.21275 0.23535 0.27409 0.28527 0.28835 Eigenvalues --- 0.31647 0.36267 0.37117 0.37204 0.37230 Eigenvalues --- 0.37239 0.37249 0.37345 0.37772 0.51457 Eigenvalues --- 0.53716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.34772712D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02783 0.04976 -0.07759 Iteration 1 RMS(Cart)= 0.00722421 RMS(Int)= 0.00005303 Iteration 2 RMS(Cart)= 0.00004075 RMS(Int)= 0.00003608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90798 0.00072 0.00049 0.00042 0.00095 2.90892 R2 2.85920 -0.00053 -0.00009 -0.00083 -0.00092 2.85827 R3 2.07264 -0.00027 0.00001 -0.00064 -0.00062 2.07202 R4 2.08699 -0.00052 0.00090 -0.00092 -0.00002 2.08697 R5 2.86016 -0.00060 0.00000 -0.00110 -0.00107 2.85909 R6 2.07080 0.00036 0.00011 0.00063 0.00074 2.07154 R7 2.08517 0.00011 0.00023 0.00003 0.00025 2.08543 R8 2.54014 -0.00113 -0.00007 -0.00102 -0.00110 2.53904 R9 2.05584 -0.00019 0.00003 -0.00039 -0.00036 2.05547 R10 2.77270 -0.00006 -0.00083 0.00018 -0.00068 2.77202 R11 2.05498 0.00030 0.00022 0.00047 0.00069 2.05566 R12 2.53657 0.00109 -0.00010 0.00187 0.00173 2.53830 R13 2.05577 -0.00017 0.00006 -0.00036 -0.00030 2.05547 R14 2.05578 0.00020 0.00014 0.00015 0.00030 2.05608 A1 1.94740 0.00122 0.00061 0.00319 0.00387 1.95127 A2 1.91901 -0.00063 -0.00018 0.00017 -0.00007 1.91894 A3 1.91801 -0.00017 -0.00039 -0.00383 -0.00423 1.91378 A4 1.93232 -0.00027 0.00057 0.00259 0.00314 1.93545 A5 1.89758 -0.00056 -0.00107 -0.00423 -0.00533 1.89225 A6 1.84674 0.00035 0.00042 0.00190 0.00235 1.84909 A7 1.96273 -0.00130 0.00030 -0.00726 -0.00678 1.95594 A8 1.91736 0.00063 -0.00160 0.00360 0.00193 1.91929 A9 1.90157 0.00081 0.00140 0.00440 0.00578 1.90735 A10 1.93241 0.00034 -0.00103 0.00256 0.00147 1.93388 A11 1.89258 0.00010 0.00089 -0.00086 0.00001 1.89260 A12 1.85353 -0.00054 0.00009 -0.00216 -0.00206 1.85148 A13 2.09652 0.00125 0.00060 0.00208 0.00276 2.09928 A14 2.07464 -0.00080 -0.00004 -0.00130 -0.00140 2.07324 A15 2.11076 -0.00046 -0.00060 -0.00123 -0.00188 2.10888 A16 2.10884 -0.00036 0.00089 -0.00145 -0.00054 2.10829 A17 2.10840 -0.00011 -0.00049 -0.00037 -0.00090 2.10750 A18 2.06562 0.00048 -0.00043 0.00213 0.00165 2.06727 A19 2.10473 0.00043 -0.00017 0.00159 0.00141 2.10614 A20 2.07251 -0.00049 0.00000 -0.00204 -0.00205 2.07046 A21 2.10565 0.00006 0.00025 0.00054 0.00078 2.10643 A22 2.10893 -0.00125 -0.00007 -0.00538 -0.00544 2.10349 A23 2.06766 0.00051 0.00020 0.00290 0.00309 2.07075 A24 2.10394 0.00075 -0.00010 0.00304 0.00292 2.10686 D1 -0.72658 -0.00003 0.00361 -0.01174 -0.00811 -0.73469 D2 -2.88727 -0.00002 0.00595 -0.01255 -0.00661 -2.89388 D3 1.37216 -0.00018 0.00594 -0.01447 -0.00853 1.36363 D4 -2.87758 -0.00009 0.00258 -0.01738 -0.01479 -2.89236 D5 1.24492 -0.00007 0.00491 -0.01819 -0.01329 1.23163 D6 -0.77884 -0.00023 0.00491 -0.02011 -0.01520 -0.79405 D7 1.37965 -0.00005 0.00239 -0.01756 -0.01514 1.36451 D8 -0.78104 -0.00003 0.00472 -0.01837 -0.01364 -0.79468 D9 -2.80480 -0.00019 0.00472 -0.02029 -0.01555 -2.82036 D10 0.51321 0.00012 0.00286 0.00721 0.01011 0.52332 D11 -2.70627 0.00032 0.00339 0.01566 0.01908 -2.68718 D12 2.65662 -0.00002 0.00348 0.01152 0.01504 2.67166 D13 -0.56285 0.00017 0.00401 0.01997 0.02400 -0.53885 D14 -1.60493 -0.00007 0.00370 0.01280 0.01650 -1.58842 D15 1.45879 0.00012 0.00423 0.02125 0.02547 1.48426 D16 0.51864 -0.00004 -0.00722 0.01272 0.00550 0.52414 D17 -2.67649 -0.00022 -0.00792 0.00325 -0.00468 -2.68117 D18 2.67094 0.00009 -0.00988 0.01405 0.00419 2.67514 D19 -0.52419 -0.00009 -0.01058 0.00458 -0.00599 -0.53017 D20 -1.58528 -0.00030 -0.00982 0.01236 0.00254 -1.58274 D21 1.50278 -0.00049 -0.01052 0.00290 -0.00764 1.49513 D22 -0.02742 -0.00051 0.00430 -0.01047 -0.00619 -0.03361 D23 3.08635 -0.00006 0.00209 0.00268 0.00476 3.09111 D24 -3.11435 -0.00031 0.00499 -0.00081 0.00418 -3.11017 D25 -0.00058 0.00014 0.00279 0.01235 0.01513 0.01455 D26 -0.24562 0.00020 0.00258 0.00352 0.00608 -0.23953 D27 2.92197 0.00023 -0.00040 -0.00051 -0.00089 2.92108 D28 2.92313 -0.00024 0.00473 -0.00928 -0.00458 2.91855 D29 -0.19247 -0.00020 0.00176 -0.01331 -0.01155 -0.20402 D30 -0.02689 0.00009 -0.00615 -0.00136 -0.00748 -0.03437 D31 -3.08899 -0.00010 -0.00670 -0.00997 -0.01663 -3.10562 D32 3.08821 0.00004 -0.00312 0.00271 -0.00040 3.08781 D33 0.02612 -0.00014 -0.00367 -0.00590 -0.00956 0.01656 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.026925 0.001800 NO RMS Displacement 0.007226 0.001200 NO Predicted change in Energy=-4.519771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037043 -0.873563 0.396107 2 6 0 1.157907 0.099294 -0.012267 3 6 0 0.638772 1.242363 -0.856635 4 6 0 -0.618101 1.688500 -0.693847 5 6 0 -1.521692 1.052635 0.271017 6 6 0 -1.220089 -0.140709 0.808778 7 1 0 0.387561 -1.531904 1.199823 8 1 0 1.951834 -0.443806 -0.538009 9 1 0 1.318430 1.731598 -1.550771 10 1 0 -0.984294 2.539799 -1.263514 11 1 0 -2.449344 1.558983 0.528276 12 1 0 -1.905373 -0.628393 1.498967 13 1 0 1.624307 0.519553 0.895311 14 1 0 -0.207878 -1.535578 -0.453246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539336 0.000000 3 C 2.531517 1.512965 0.000000 4 C 2.860311 2.478776 1.343602 0.000000 5 C 2.481036 2.858209 2.444422 1.466890 0.000000 6 C 1.512532 2.527169 2.853393 2.442596 1.343213 7 H 1.096465 2.173339 3.462468 3.868894 3.344812 8 H 2.173405 1.096213 2.160746 3.342990 3.867719 9 H 3.495590 2.248817 1.087710 2.118096 3.441831 10 H 3.930459 3.480044 2.117365 1.087809 2.203461 11 H 3.480929 3.928758 3.399218 2.205405 1.087708 12 H 2.247084 3.492426 3.939703 3.439985 2.116820 13 H 2.170111 1.103560 2.136129 2.986679 3.251343 14 H 1.104378 2.175463 2.931978 3.258964 2.991573 6 7 8 9 10 6 C 0.000000 7 H 2.161684 0.000000 8 H 3.459306 2.578947 0.000000 9 H 3.939173 4.368379 2.481788 0.000000 10 H 3.396339 4.952654 4.248425 2.457284 0.000000 11 H 2.116295 4.248834 4.951616 4.306780 2.513738 12 H 1.088031 2.482612 4.365935 5.026268 4.303153 13 H 2.921305 2.414693 1.757766 2.746986 3.942933 14 H 2.136102 1.757043 2.421468 3.769432 4.227062 11 12 13 14 11 H 0.000000 12 H 2.454131 0.000000 13 H 4.220161 3.760428 0.000000 14 H 3.945106 2.741461 3.065791 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 -1.218964 -0.694308 0.239443 2 6 0 -1.171336 0.767866 -0.239444 3 6 0 0.158714 1.422216 0.063634 4 6 0 1.282282 0.686492 0.103289 5 6 0 1.237220 -0.765031 -0.103631 6 6 0 0.069086 -1.426920 -0.063807 7 1 0 -2.076395 -1.207859 -0.211459 8 1 0 -1.995440 1.335420 0.208237 9 1 0 0.194889 2.502179 0.188066 10 1 0 2.248673 1.155774 0.274145 11 1 0 2.171078 -1.296678 -0.272062 12 1 0 0.038461 -2.507856 -0.184012 13 1 0 -1.335417 0.799613 -1.330276 14 1 0 -1.387864 -0.722482 1.330466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0552576 5.0389603 2.6732253 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5430822696 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999323 0.000138 -0.000507 -0.036777 Ang= 4.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=17064234. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418925358 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 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 -0.000700093 0.000006344 -0.000566992 2 6 0.000380477 0.000282285 -0.000050494 3 6 -0.000878752 -0.000592265 0.000417418 4 6 0.000103361 0.000250890 -0.000515534 5 6 0.000347839 -0.000151679 0.000182975 6 6 -0.000195853 -0.000438241 0.000372804 7 1 -0.000028981 0.000114311 -0.000037808 8 1 0.000152412 -0.000033755 0.000106377 9 1 0.000156199 0.000026826 0.000105910 10 1 0.000148094 0.000086325 -0.000005830 11 1 0.000011143 0.000067747 -0.000095105 12 1 0.000061855 -0.000058532 -0.000047152 13 1 0.000322042 0.000133310 -0.000166097 14 1 0.000120257 0.000306435 0.000299529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878752 RMS 0.000297181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494720 RMS 0.000176340 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 DE= -7.85D-05 DEPred=-4.52D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-02 DXNew= 1.0221D+00 2.1206D-01 Trust test= 1.74D+00 RLast= 7.07D-02 DXMaxT set to 6.08D-01 ITU= 1 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00640 0.00978 0.01435 0.01520 Eigenvalues --- 0.01699 0.01973 0.03506 0.04001 0.05372 Eigenvalues --- 0.05814 0.08998 0.09458 0.10311 0.12394 Eigenvalues --- 0.15747 0.15924 0.15974 0.16172 0.19080 Eigenvalues --- 0.20831 0.21924 0.26406 0.28438 0.28760 Eigenvalues --- 0.31100 0.36477 0.37076 0.37209 0.37230 Eigenvalues --- 0.37237 0.37283 0.37331 0.37516 0.50435 Eigenvalues --- 0.53694 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-5.26190899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24449 -0.28830 0.02356 0.02025 Iteration 1 RMS(Cart)= 0.00242167 RMS(Int)= 0.00003429 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90892 0.00029 0.00067 0.00055 0.00125 2.91017 R2 2.85827 -0.00020 -0.00028 -0.00055 -0.00082 2.85745 R3 2.07202 -0.00011 -0.00018 -0.00009 -0.00028 2.07174 R4 2.08697 -0.00044 -0.00039 -0.00080 -0.00119 2.08578 R5 2.85909 -0.00036 -0.00037 -0.00115 -0.00151 2.85758 R6 2.07154 0.00007 0.00021 0.00012 0.00033 2.07188 R7 2.08543 0.00005 -0.00006 0.00022 0.00015 2.08558 R8 2.53904 -0.00036 -0.00042 -0.00031 -0.00075 2.53829 R9 2.05547 0.00004 -0.00013 0.00031 0.00019 2.05566 R10 2.77202 0.00017 0.00001 0.00037 0.00036 2.77238 R11 2.05566 0.00002 0.00013 -0.00005 0.00008 2.05574 R12 2.53830 0.00014 0.00040 -0.00008 0.00031 2.53861 R13 2.05547 0.00000 -0.00013 0.00017 0.00004 2.05551 R14 2.05608 -0.00004 0.00007 -0.00023 -0.00016 2.05592 A1 1.95127 0.00035 0.00205 0.00003 0.00221 1.95348 A2 1.91894 -0.00014 -0.00022 -0.00050 -0.00077 1.91817 A3 1.91378 -0.00011 -0.00103 -0.00053 -0.00158 1.91220 A4 1.93545 -0.00016 0.00019 -0.00061 -0.00047 1.93498 A5 1.89225 -0.00004 -0.00138 0.00113 -0.00028 1.89197 A6 1.84909 0.00008 0.00024 0.00053 0.00079 1.84988 A7 1.95594 -0.00046 -0.00105 -0.00196 -0.00287 1.95307 A8 1.91929 0.00014 0.00041 -0.00058 -0.00022 1.91907 A9 1.90735 0.00036 0.00176 0.00291 0.00465 1.91200 A10 1.93388 0.00017 -0.00012 0.00084 0.00068 1.93456 A11 1.89260 0.00002 -0.00003 0.00009 0.00004 1.89264 A12 1.85148 -0.00021 -0.00095 -0.00120 -0.00214 1.84934 A13 2.09928 0.00049 0.00145 0.00101 0.00253 2.10181 A14 2.07324 -0.00038 -0.00101 -0.00115 -0.00220 2.07104 A15 2.10888 -0.00012 -0.00061 0.00000 -0.00066 2.10822 A16 2.10829 -0.00023 -0.00017 -0.00106 -0.00120 2.10710 A17 2.10750 -0.00002 -0.00031 -0.00010 -0.00044 2.10707 A18 2.06727 0.00026 0.00053 0.00102 0.00152 2.06879 A19 2.10614 0.00012 0.00062 -0.00008 0.00058 2.10672 A20 2.07046 -0.00017 -0.00067 -0.00058 -0.00127 2.06918 A21 2.10643 0.00005 0.00007 0.00058 0.00063 2.10706 A22 2.10349 -0.00033 -0.00087 -0.00132 -0.00211 2.10137 A23 2.07075 0.00008 0.00034 0.00017 0.00047 2.07122 A24 2.10686 0.00025 0.00071 0.00092 0.00159 2.10845 D1 -0.73469 -0.00008 0.00339 -0.00432 -0.00094 -0.73563 D2 -2.89388 -0.00008 0.00399 -0.00361 0.00037 -2.89352 D3 1.36363 -0.00011 0.00390 -0.00350 0.00039 1.36402 D4 -2.89236 -0.00001 0.00187 -0.00320 -0.00134 -2.89370 D5 1.23163 -0.00001 0.00247 -0.00248 -0.00003 1.23160 D6 -0.79405 -0.00005 0.00238 -0.00238 0.00000 -0.79405 D7 1.36451 0.00003 0.00230 -0.00325 -0.00093 1.36358 D8 -0.79468 0.00003 0.00290 -0.00253 0.00038 -0.79431 D9 -2.82036 0.00000 0.00281 -0.00243 0.00040 -2.81996 D10 0.52332 0.00006 -0.00197 0.00381 0.00186 0.52518 D11 -2.68718 0.00005 0.00095 -0.00004 0.00092 -2.68626 D12 2.67166 0.00002 -0.00066 0.00274 0.00211 2.67376 D13 -0.53885 0.00001 0.00226 -0.00111 0.00117 -0.53768 D14 -1.58842 0.00000 -0.00107 0.00370 0.00263 -1.58579 D15 1.48426 0.00000 0.00186 -0.00015 0.00170 1.48595 D16 0.52414 0.00003 -0.00162 -0.00011 -0.00172 0.52243 D17 -2.68117 -0.00004 -0.00479 -0.00251 -0.00729 -2.68846 D18 2.67514 0.00001 -0.00194 -0.00165 -0.00357 2.67157 D19 -0.53017 -0.00007 -0.00511 -0.00405 -0.00914 -0.53932 D20 -1.58274 -0.00014 -0.00316 -0.00258 -0.00574 -1.58848 D21 1.49513 -0.00021 -0.00633 -0.00497 -0.01132 1.48382 D22 -0.03361 -0.00012 -0.00236 0.00487 0.00250 -0.03111 D23 3.09111 -0.00013 0.00063 -0.00483 -0.00421 3.08690 D24 -3.11017 -0.00003 0.00089 0.00735 0.00825 -3.10192 D25 0.01455 -0.00004 0.00388 -0.00234 0.00154 0.01609 D26 -0.23953 -0.00007 0.00354 -0.00613 -0.00260 -0.24214 D27 2.92108 0.00004 0.00177 -0.00098 0.00079 2.92187 D28 2.91855 -0.00005 0.00063 0.00336 0.00398 2.92253 D29 -0.20402 0.00005 -0.00114 0.00851 0.00737 -0.19665 D30 -0.03437 0.00011 -0.00097 0.00148 0.00052 -0.03386 D31 -3.10562 0.00012 -0.00394 0.00544 0.00152 -3.10409 D32 3.08781 0.00000 0.00083 -0.00379 -0.00297 3.08483 D33 0.01656 0.00001 -0.00214 0.00017 -0.00196 0.01460 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.010272 0.001800 NO RMS Displacement 0.002423 0.001200 NO Predicted change in Energy=-7.901900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036048 -0.872464 0.396370 2 6 0 1.158750 0.099241 -0.012187 3 6 0 0.637515 1.240642 -0.856080 4 6 0 -0.619346 1.686463 -0.695641 5 6 0 -1.522110 1.051957 0.271177 6 6 0 -1.220871 -0.140960 0.810495 7 1 0 0.386728 -1.531590 1.199172 8 1 0 1.951394 -0.445070 -0.538980 9 1 0 1.319322 1.733232 -1.545881 10 1 0 -0.983249 2.539689 -1.263974 11 1 0 -2.450498 1.558405 0.525646 12 1 0 -1.905375 -0.629047 1.501039 13 1 0 1.629742 0.520737 0.892541 14 1 0 -0.208967 -1.532464 -0.453706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539996 0.000000 3 C 2.528954 1.512164 0.000000 4 C 2.858345 2.479518 1.343204 0.000000 5 C 2.479299 2.859191 2.443418 1.467078 0.000000 6 C 1.512099 2.529248 2.853050 2.443308 1.343376 7 H 1.096319 2.173250 3.460091 3.867605 3.343584 8 H 2.173958 1.096390 2.160661 3.343154 3.868162 9 H 3.494107 2.246760 1.087810 2.117434 3.440868 10 H 3.929185 3.480075 2.116785 1.087853 2.204633 11 H 3.479763 3.930025 3.397936 2.204781 1.087726 12 H 2.246924 3.494155 3.939294 3.441055 2.117836 13 H 2.174179 1.103642 2.135522 2.989923 3.256142 14 H 1.103749 2.174407 2.927209 3.253987 2.988149 6 7 8 9 10 6 C 0.000000 7 H 2.160856 0.000000 8 H 3.460756 2.578735 0.000000 9 H 3.939249 4.366247 2.481606 0.000000 10 H 3.397906 4.951691 4.248121 2.455947 0.000000 11 H 2.116828 4.248713 4.952171 4.305036 2.513659 12 H 1.087946 2.481823 4.366943 5.026207 4.305405 13 H 2.927554 2.418915 1.756558 2.740878 3.943913 14 H 2.135050 1.756945 2.420094 3.767398 4.223563 11 12 13 14 11 H 0.000000 12 H 2.456318 0.000000 13 H 4.226077 3.766872 0.000000 14 H 3.941708 2.741348 3.067387 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 -1.189431 -0.740814 0.239793 2 6 0 -1.201103 0.722747 -0.239204 3 6 0 0.102903 1.425869 0.063825 4 6 0 1.254402 0.735530 0.104804 5 6 0 1.265742 -0.716513 -0.104383 6 6 0 0.124561 -1.424191 -0.064943 7 1 0 -2.027111 -1.287186 -0.209302 8 1 0 -2.046126 1.257018 0.210865 9 1 0 0.097374 2.507201 0.182238 10 1 0 2.201534 1.243830 0.272126 11 1 0 2.220461 -1.210382 -0.270983 12 1 0 0.135019 -2.505408 -0.185304 13 1 0 -1.368926 0.753133 -1.329588 14 1 0 -1.354669 -0.773976 1.330599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543725 5.0414721 2.6737891 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5595034220 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 -0.000109 -0.000204 -0.019437 Ang= -2.23 deg. Keep R1 ints in memory in canonical form, NReq=17064234. 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(RB3LYP) = -233.418935311 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0102 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 0.000059182 -0.000031548 0.000052807 2 6 -0.000045884 0.000072373 -0.000096249 3 6 0.000055865 -0.000095228 -0.000017108 4 6 -0.000036068 0.000323974 0.000091803 5 6 -0.000112503 -0.000285633 -0.000084090 6 6 -0.000041423 0.000097321 0.000004465 7 1 -0.000029045 -0.000065458 -0.000002804 8 1 -0.000025748 -0.000032525 0.000024527 9 1 0.000031128 -0.000021785 -0.000081405 10 1 0.000025358 -0.000065223 0.000000944 11 1 0.000027019 0.000056314 0.000059451 12 1 0.000038335 0.000014272 -0.000011769 13 1 -0.000027057 -0.000002363 0.000005236 14 1 0.000080843 0.000035508 0.000054190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323974 RMS 0.000085183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116894 RMS 0.000040125 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 DE= -9.95D-06 DEPred=-7.90D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 1.0221D+00 7.3536D-02 Trust test= 1.26D+00 RLast= 2.45D-02 DXMaxT set to 6.08D-01 ITU= 1 1 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00683 0.00985 0.01442 0.01520 Eigenvalues --- 0.01866 0.01934 0.03536 0.04058 0.05360 Eigenvalues --- 0.05777 0.09022 0.09411 0.10298 0.11814 Eigenvalues --- 0.15546 0.15879 0.15962 0.16168 0.19711 Eigenvalues --- 0.20699 0.21684 0.26474 0.28478 0.29013 Eigenvalues --- 0.30604 0.36333 0.36976 0.37197 0.37217 Eigenvalues --- 0.37236 0.37243 0.37312 0.37725 0.51138 Eigenvalues --- 0.53811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.57954014D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.77813 0.31004 -0.10895 -0.00284 0.02363 Iteration 1 RMS(Cart)= 0.00085249 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91017 -0.00003 -0.00015 0.00006 -0.00010 2.91007 R2 2.85745 0.00003 0.00010 -0.00005 0.00006 2.85751 R3 2.07174 0.00003 -0.00001 0.00007 0.00007 2.07181 R4 2.08578 -0.00008 -0.00006 -0.00013 -0.00019 2.08559 R5 2.85758 -0.00001 0.00020 -0.00027 -0.00007 2.85750 R6 2.07188 -0.00002 -0.00002 -0.00002 -0.00005 2.07183 R7 2.08558 -0.00001 -0.00010 0.00011 0.00000 2.08559 R8 2.53829 0.00012 0.00003 0.00013 0.00016 2.53845 R9 2.05566 0.00006 -0.00009 0.00024 0.00015 2.05581 R10 2.77238 0.00010 0.00010 0.00024 0.00034 2.77272 R11 2.05574 -0.00006 -0.00002 -0.00013 -0.00014 2.05560 R12 2.53861 -0.00005 0.00010 -0.00018 -0.00008 2.53853 R13 2.05551 0.00002 -0.00007 0.00012 0.00005 2.05556 R14 2.05592 -0.00004 0.00003 -0.00013 -0.00010 2.05582 A1 1.95348 -0.00003 0.00009 -0.00025 -0.00014 1.95334 A2 1.91817 0.00007 0.00014 0.00038 0.00051 1.91868 A3 1.91220 -0.00005 0.00006 -0.00038 -0.00032 1.91188 A4 1.93498 0.00000 0.00006 -0.00006 0.00000 1.93498 A5 1.89197 0.00005 -0.00020 0.00055 0.00035 1.89232 A6 1.84988 -0.00003 -0.00017 -0.00025 -0.00042 1.84946 A7 1.95307 0.00008 0.00018 -0.00005 0.00014 1.95321 A8 1.91907 -0.00007 0.00055 -0.00075 -0.00020 1.91887 A9 1.91200 -0.00002 -0.00071 0.00048 -0.00023 1.91177 A10 1.93456 0.00002 0.00004 0.00032 0.00036 1.93492 A11 1.89264 -0.00003 -0.00021 0.00005 -0.00016 1.89248 A12 1.84934 0.00002 0.00012 -0.00004 0.00008 1.84942 A13 2.10181 -0.00003 -0.00019 0.00007 -0.00012 2.10169 A14 2.07104 0.00000 0.00015 -0.00022 -0.00008 2.07096 A15 2.10822 0.00003 0.00006 0.00011 0.00016 2.10838 A16 2.10710 -0.00005 0.00001 -0.00016 -0.00014 2.10696 A17 2.10707 0.00001 0.00009 -0.00008 0.00002 2.10708 A18 2.06879 0.00005 -0.00005 0.00024 0.00018 2.06897 A19 2.10672 0.00003 0.00012 0.00008 0.00022 2.10694 A20 2.06918 -0.00003 0.00005 -0.00020 -0.00016 2.06902 A21 2.10706 0.00000 -0.00016 0.00016 -0.00001 2.10705 A22 2.10137 0.00003 0.00016 0.00006 0.00024 2.10162 A23 2.07122 -0.00003 -0.00001 -0.00018 -0.00021 2.07100 A24 2.10845 -0.00001 -0.00007 0.00007 -0.00002 2.10843 D1 -0.73563 0.00002 0.00052 -0.00056 -0.00005 -0.73568 D2 -2.89352 -0.00001 -0.00007 -0.00040 -0.00047 -2.89398 D3 1.36402 0.00002 -0.00011 -0.00021 -0.00032 1.36370 D4 -2.89370 0.00000 0.00028 -0.00059 -0.00031 -2.89401 D5 1.23160 -0.00003 -0.00030 -0.00043 -0.00073 1.23087 D6 -0.79405 0.00000 -0.00035 -0.00023 -0.00059 -0.79464 D7 1.36358 0.00003 0.00038 -0.00029 0.00008 1.36366 D8 -0.79431 0.00000 -0.00021 -0.00013 -0.00034 -0.79464 D9 -2.81996 0.00002 -0.00025 0.00006 -0.00019 -2.82015 D10 0.52518 -0.00004 -0.00164 0.00099 -0.00065 0.52453 D11 -2.68626 -0.00003 -0.00051 0.00010 -0.00041 -2.68667 D12 2.67376 0.00002 -0.00136 0.00126 -0.00010 2.67367 D13 -0.53768 0.00003 -0.00023 0.00037 0.00014 -0.53753 D14 -1.58579 0.00001 -0.00165 0.00125 -0.00040 -1.58619 D15 1.48595 0.00002 -0.00052 0.00036 -0.00016 1.48580 D16 0.52243 0.00003 0.00143 0.00080 0.00223 0.52466 D17 -2.68846 0.00002 0.00169 0.00002 0.00172 -2.68674 D18 2.67157 0.00001 0.00230 0.00003 0.00234 2.67390 D19 -0.53932 0.00000 0.00257 -0.00075 0.00182 -0.53750 D20 -1.58848 0.00003 0.00235 0.00019 0.00254 -1.58594 D21 1.48382 0.00002 0.00261 -0.00058 0.00203 1.48584 D22 -0.03111 -0.00007 -0.00232 -0.00126 -0.00357 -0.03468 D23 3.08690 0.00000 0.00072 -0.00101 -0.00030 3.08661 D24 -3.10192 -0.00006 -0.00259 -0.00045 -0.00304 -3.10496 D25 0.01609 0.00001 0.00045 -0.00021 0.00024 0.01633 D26 -0.24214 0.00007 0.00125 0.00163 0.00288 -0.23926 D27 2.92187 0.00001 0.00050 -0.00026 0.00023 2.92210 D28 2.92253 0.00001 -0.00172 0.00140 -0.00033 2.92220 D29 -0.19665 -0.00006 -0.00247 -0.00050 -0.00297 -0.19962 D30 -0.03386 -0.00001 0.00085 -0.00150 -0.00066 -0.03451 D31 -3.10409 -0.00003 -0.00031 -0.00058 -0.00089 -3.10499 D32 3.08483 0.00005 0.00161 0.00044 0.00204 3.08688 D33 0.01460 0.00004 0.00046 0.00135 0.00180 0.01640 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003157 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-8.583468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036209 -0.872557 0.396426 2 6 0 1.158582 0.099426 -0.012179 3 6 0 0.637306 1.240361 -0.856610 4 6 0 -0.619015 1.687478 -0.694842 5 6 0 -1.522336 1.051739 0.270920 6 6 0 -1.221023 -0.141219 0.809999 7 1 0 0.386571 -1.531737 1.199371 8 1 0 1.951653 -0.444999 -0.538160 9 1 0 1.318886 1.731841 -1.547551 10 1 0 -0.982891 2.540523 -1.263320 11 1 0 -2.450117 1.558747 0.526602 12 1 0 -1.905578 -0.629554 1.500238 13 1 0 1.628826 0.521520 0.892663 14 1 0 -0.207989 -1.532798 -0.453565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 C 2.529000 1.512126 0.000000 4 C 2.859014 2.479473 1.343288 0.000000 5 C 2.479462 2.859085 2.443553 1.467259 0.000000 6 C 1.512128 2.529113 2.853022 2.443582 1.343333 7 H 1.096354 2.173603 3.460413 3.868151 3.343695 8 H 2.173748 1.096365 2.160870 3.343701 3.868260 9 H 3.493880 2.246741 1.087890 2.117674 3.441209 10 H 3.929687 3.479973 2.116807 1.087777 2.204852 11 H 3.479944 3.929710 3.398062 2.204866 1.087755 12 H 2.246773 3.493980 3.939235 3.441258 2.117744 13 H 2.173966 1.103644 2.135369 2.988715 3.255383 14 H 1.103646 2.174051 2.927009 3.255355 2.988682 6 7 8 9 10 6 C 0.000000 7 H 2.160905 0.000000 8 H 3.460591 2.578661 0.000000 9 H 3.939231 4.366433 2.481512 0.000000 10 H 3.398102 4.952128 4.248617 2.456203 0.000000 11 H 2.116807 4.248590 4.952202 4.305515 2.514052 12 H 1.087895 2.481613 4.366618 5.026169 4.305577 13 H 2.927063 2.419325 1.756596 2.741457 3.942804 14 H 2.135257 1.756615 2.419611 3.766434 4.224704 11 12 13 14 11 H 0.000000 12 H 2.456247 0.000000 13 H 4.224645 3.766448 0.000000 14 H 3.942781 2.741351 3.066992 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 -1.194730 -0.732719 0.239442 2 6 0 -1.195925 0.730866 -0.239462 3 6 0 0.112558 1.425115 0.064537 4 6 0 1.259668 0.727247 0.103812 5 6 0 1.260843 -0.725245 -0.103831 6 6 0 0.114828 -1.424989 -0.064456 7 1 0 -2.035865 -1.273672 -0.209838 8 1 0 -2.037886 1.270625 0.209736 9 1 0 0.113908 2.506363 0.184555 10 1 0 2.210079 1.229088 0.271542 11 1 0 2.212001 -1.225563 -0.271730 12 1 0 0.117863 -2.506237 -0.184496 13 1 0 -1.362413 0.762199 -1.330026 14 1 0 -1.361138 -0.764447 1.330009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543022 5.0411506 2.6735634 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5552680200 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\Diels Alder\exercise 2\CYC13 631GOPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000017 0.000065 0.003409 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=17064234. 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(RB3LYP) = -233.418936292 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0102 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 0.000015282 -0.000013829 0.000029193 2 6 -0.000011735 -0.000016344 -0.000035654 3 6 0.000029014 0.000024389 0.000018608 4 6 -0.000046705 -0.000008328 -0.000039262 5 6 0.000023175 0.000000533 0.000058042 6 6 -0.000006200 0.000032298 -0.000025387 7 1 -0.000002442 -0.000005771 0.000004429 8 1 -0.000009443 -0.000011867 0.000003323 9 1 -0.000000750 0.000000763 -0.000007840 10 1 0.000001923 -0.000017218 -0.000000843 11 1 0.000000560 0.000004127 -0.000000700 12 1 0.000000553 0.000003795 0.000001352 13 1 -0.000007044 0.000002729 -0.000007453 14 1 0.000013812 0.000004723 0.000002193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058042 RMS 0.000019017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022967 RMS 0.000008479 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 11 12 13 14 DE= -9.81D-07 DEPred=-8.58D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.89D-03 DXMaxT set to 6.08D-01 ITU= 0 1 1 1 -1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00709 0.00990 0.01443 0.01522 Eigenvalues --- 0.01903 0.02518 0.03547 0.04038 0.05364 Eigenvalues --- 0.05781 0.09040 0.09468 0.10314 0.11481 Eigenvalues --- 0.15569 0.15881 0.15962 0.16170 0.19781 Eigenvalues --- 0.20653 0.21739 0.26523 0.28466 0.28796 Eigenvalues --- 0.30662 0.36159 0.36996 0.37195 0.37214 Eigenvalues --- 0.37235 0.37249 0.37313 0.37670 0.50880 Eigenvalues --- 0.53784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.46159464D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91698 0.07865 -0.00524 0.01110 -0.00149 Iteration 1 RMS(Cart)= 0.00015496 RMS(Int)= 0.00000174 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 -0.00001 -0.00003 0.00003 0.00000 2.91007 R2 2.85751 0.00001 0.00001 0.00001 0.00002 2.85753 R3 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R4 2.08559 0.00000 0.00003 -0.00003 0.00000 2.08559 R5 2.85750 0.00001 0.00003 0.00001 0.00004 2.85754 R6 2.07183 0.00000 -0.00001 0.00000 -0.00001 2.07182 R7 2.08559 -0.00001 0.00000 -0.00001 -0.00001 2.08558 R8 2.53845 0.00002 0.00001 0.00003 0.00004 2.53848 R9 2.05581 0.00000 -0.00001 0.00002 0.00001 2.05583 R10 2.77272 0.00000 -0.00002 0.00004 0.00001 2.77273 R11 2.05560 -0.00001 0.00000 -0.00004 -0.00003 2.05557 R12 2.53853 -0.00002 -0.00001 -0.00003 -0.00004 2.53849 R13 2.05556 0.00000 0.00000 0.00000 0.00000 2.05556 R14 2.05582 0.00000 0.00000 0.00000 0.00000 2.05582 A1 1.95334 -0.00001 -0.00009 0.00006 -0.00003 1.95331 A2 1.91868 0.00001 -0.00003 0.00015 0.00012 1.91880 A3 1.91188 -0.00001 0.00008 -0.00018 -0.00010 1.91177 A4 1.93498 0.00000 -0.00001 0.00002 0.00001 1.93499 A5 1.89232 0.00002 0.00004 0.00003 0.00006 1.89238 A6 1.84946 0.00000 0.00002 -0.00008 -0.00007 1.84940 A7 1.95321 0.00001 0.00004 0.00003 0.00006 1.95327 A8 1.91887 -0.00001 0.00002 -0.00007 -0.00005 1.91882 A9 1.91177 -0.00001 -0.00009 0.00002 -0.00007 1.91170 A10 1.93492 0.00001 -0.00002 0.00011 0.00010 1.93502 A11 1.89248 -0.00001 0.00001 -0.00009 -0.00008 1.89240 A12 1.84942 0.00001 0.00004 -0.00001 0.00003 1.84945 A13 2.10169 -0.00001 -0.00007 0.00004 -0.00003 2.10166 A14 2.07096 0.00001 0.00006 -0.00003 0.00003 2.07099 A15 2.10838 0.00000 0.00002 0.00000 0.00002 2.10840 A16 2.10696 -0.00001 0.00001 -0.00005 -0.00004 2.10692 A17 2.10708 0.00000 0.00002 -0.00002 0.00000 2.10709 A18 2.06897 0.00000 -0.00004 0.00007 0.00003 2.06901 A19 2.10694 0.00000 -0.00004 0.00003 -0.00002 2.10692 A20 2.06902 0.00000 0.00005 -0.00006 -0.00001 2.06901 A21 2.10705 0.00000 -0.00001 0.00003 0.00003 2.10707 A22 2.10162 0.00002 0.00002 0.00001 0.00003 2.10165 A23 2.07100 -0.00001 0.00000 -0.00001 -0.00001 2.07099 A24 2.10843 -0.00001 -0.00003 0.00002 -0.00001 2.10842 D1 -0.73568 0.00001 -0.00017 0.00023 0.00005 -0.73563 D2 -2.89398 0.00000 -0.00019 0.00011 -0.00008 -2.89407 D3 1.36370 0.00000 -0.00020 0.00015 -0.00005 1.36365 D4 -2.89401 0.00000 -0.00008 0.00005 -0.00003 -2.89404 D5 1.23087 -0.00001 -0.00010 -0.00007 -0.00016 1.23071 D6 -0.79464 0.00000 -0.00011 -0.00003 -0.00013 -0.79477 D7 1.36366 0.00001 -0.00013 0.00017 0.00004 1.36371 D8 -0.79464 0.00000 -0.00015 0.00005 -0.00009 -0.79473 D9 -2.82015 0.00000 -0.00016 0.00010 -0.00006 -2.82021 D10 0.52453 -0.00001 0.00010 -0.00032 -0.00022 0.52431 D11 -2.68667 -0.00001 -0.00004 0.00003 -0.00001 -2.68669 D12 2.67367 0.00000 -0.00001 -0.00007 -0.00008 2.67359 D13 -0.53753 0.00000 -0.00014 0.00027 0.00013 -0.53741 D14 -1.58619 0.00001 0.00003 -0.00014 -0.00011 -1.58630 D15 1.48580 0.00001 -0.00011 0.00020 0.00010 1.48589 D16 0.52466 -0.00001 -0.00003 -0.00023 -0.00027 0.52439 D17 -2.68674 0.00000 0.00017 -0.00004 0.00013 -2.68661 D18 2.67390 -0.00001 0.00001 -0.00022 -0.00021 2.67369 D19 -0.53750 0.00000 0.00021 -0.00002 0.00019 -0.53731 D20 -1.58594 0.00000 0.00005 -0.00022 -0.00017 -1.58611 D21 1.48584 0.00000 0.00025 -0.00002 0.00023 1.48607 D22 -0.03468 0.00002 0.00033 0.00028 0.00062 -0.03407 D23 3.08661 0.00001 0.00000 0.00041 0.00040 3.08701 D24 -3.10496 0.00001 0.00013 0.00008 0.00021 -3.10475 D25 0.01633 0.00000 -0.00021 0.00020 -0.00001 0.01633 D26 -0.23926 -0.00002 -0.00040 -0.00037 -0.00077 -0.24003 D27 2.92210 0.00000 -0.00009 -0.00023 -0.00032 2.92178 D28 2.92220 -0.00001 -0.00007 -0.00049 -0.00055 2.92165 D29 -0.19962 0.00001 0.00024 -0.00035 -0.00011 -0.19973 D30 -0.03451 0.00001 0.00015 0.00039 0.00054 -0.03397 D31 -3.10499 0.00001 0.00029 0.00004 0.00033 -3.10466 D32 3.08688 0.00000 -0.00016 0.00024 0.00009 3.08696 D33 0.01640 0.00000 -0.00002 -0.00010 -0.00012 0.01628 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-3.186501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5399 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5121 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1036 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5121 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0964 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1036 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4673 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0878 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3433 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.9182 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.9322 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.5426 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8661 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.4219 -DE/DX = 0.0 ! ! A6 A(7,1,14) 105.9664 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9108 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.9429 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5362 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.8628 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.4308 -DE/DX = 0.0 ! ! A12 A(8,2,13) 105.9641 -DE/DX = 0.0 ! ! A13 A(2,3,4) 120.4181 -DE/DX = 0.0 ! ! A14 A(2,3,9) 118.6574 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.8015 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.7198 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.7269 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.5434 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.719 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.5463 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.7249 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.4139 -DE/DX = 0.0 ! ! A23 A(1,6,12) 118.6597 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.8041 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -42.1515 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -165.8131 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 78.1341 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -165.8148 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 70.5236 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) -45.5292 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 78.132 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) -45.5296 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -161.5824 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 30.0532 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -153.9351 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 153.1898 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -30.7985 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -90.8819 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 85.1298 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 30.0607 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -153.9391 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 153.2034 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -30.7963 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -90.8677 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 85.1326 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -1.9872 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) 176.8495 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -177.9009 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.9358 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -13.7087 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) 167.4242 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) 167.4297 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) -11.4374 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -1.9773 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -177.9027 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 176.865 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) 0.9397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036209 -0.872557 0.396426 2 6 0 1.158582 0.099426 -0.012179 3 6 0 0.637306 1.240361 -0.856610 4 6 0 -0.619015 1.687478 -0.694842 5 6 0 -1.522336 1.051739 0.270920 6 6 0 -1.221023 -0.141219 0.809999 7 1 0 0.386571 -1.531737 1.199371 8 1 0 1.951653 -0.444999 -0.538160 9 1 0 1.318886 1.731841 -1.547551 10 1 0 -0.982891 2.540523 -1.263320 11 1 0 -2.450117 1.558747 0.526602 12 1 0 -1.905578 -0.629554 1.500238 13 1 0 1.628826 0.521520 0.892663 14 1 0 -0.207989 -1.532798 -0.453565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539945 0.000000 3 C 2.529000 1.512126 0.000000 4 C 2.859014 2.479473 1.343288 0.000000 5 C 2.479462 2.859085 2.443553 1.467259 0.000000 6 C 1.512128 2.529113 2.853022 2.443582 1.343333 7 H 1.096354 2.173603 3.460413 3.868151 3.343695 8 H 2.173748 1.096365 2.160870 3.343701 3.868260 9 H 3.493880 2.246741 1.087890 2.117674 3.441209 10 H 3.929687 3.479973 2.116807 1.087777 2.204852 11 H 3.479944 3.929710 3.398062 2.204866 1.087755 12 H 2.246773 3.493980 3.939235 3.441258 2.117744 13 H 2.173966 1.103644 2.135369 2.988715 3.255383 14 H 1.103646 2.174051 2.927009 3.255355 2.988682 6 7 8 9 10 6 C 0.000000 7 H 2.160905 0.000000 8 H 3.460591 2.578661 0.000000 9 H 3.939231 4.366433 2.481512 0.000000 10 H 3.398102 4.952128 4.248617 2.456203 0.000000 11 H 2.116807 4.248590 4.952202 4.305515 2.514052 12 H 1.087895 2.481613 4.366618 5.026169 4.305577 13 H 2.927063 2.419325 1.756596 2.741457 3.942804 14 H 2.135257 1.756615 2.419611 3.766434 4.224704 11 12 13 14 11 H 0.000000 12 H 2.456247 0.000000 13 H 4.224645 3.766448 0.000000 14 H 3.942781 2.741351 3.066992 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 -1.194730 -0.732719 0.239442 2 6 0 -1.195925 0.730866 -0.239462 3 6 0 0.112558 1.425115 0.064537 4 6 0 1.259668 0.727247 0.103812 5 6 0 1.260843 -0.725245 -0.103831 6 6 0 0.114828 -1.424989 -0.064456 7 1 0 -2.035865 -1.273672 -0.209838 8 1 0 -2.037886 1.270625 0.209736 9 1 0 0.113908 2.506363 0.184555 10 1 0 2.210079 1.229088 0.271542 11 1 0 2.212001 -1.225563 -0.271730 12 1 0 0.117863 -2.506237 -0.184496 13 1 0 -1.362413 0.762199 -1.330026 14 1 0 -1.361138 -0.764447 1.330009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0543022 5.0411506 2.6735634 ********************************************************************** 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) (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 -- -10.18494 -10.18474 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83030 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48281 -0.43745 -0.41429 Alpha occ. eigenvalues -- -0.40956 -0.38579 -0.36474 -0.32815 -0.31319 Alpha occ. eigenvalues -- -0.29946 -0.20552 Alpha virt. eigenvalues -- -0.01711 0.08744 0.09760 0.13979 0.14120 Alpha virt. eigenvalues -- 0.15341 0.16861 0.17385 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23451 0.25641 0.26988 0.34212 0.40893 Alpha virt. eigenvalues -- 0.48244 0.48784 0.53089 0.55207 0.58241 Alpha virt. eigenvalues -- 0.58620 0.60159 0.60875 0.63737 0.64304 Alpha virt. eigenvalues -- 0.64843 0.66193 0.72429 0.73468 0.76571 Alpha virt. eigenvalues -- 0.83402 0.85029 0.85171 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90950 0.91251 0.94331 0.95275 0.96499 Alpha virt. eigenvalues -- 1.06374 1.06651 1.08608 1.16677 1.25057 Alpha virt. eigenvalues -- 1.34591 1.38559 1.41089 1.50850 1.51733 Alpha virt. eigenvalues -- 1.57941 1.59797 1.70380 1.72746 1.85273 Alpha virt. eigenvalues -- 1.86113 1.90181 1.93384 1.94351 2.00721 Alpha virt. eigenvalues -- 2.03639 2.05507 2.18137 2.18763 2.22654 Alpha virt. eigenvalues -- 2.23833 2.32786 2.38310 2.38953 2.52022 Alpha virt. eigenvalues -- 2.53043 2.56012 2.60917 2.67923 2.69177 Alpha virt. eigenvalues -- 2.74441 2.94603 3.17506 4.09913 4.16102 Alpha virt. eigenvalues -- 4.17198 4.37319 4.38671 4.60245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031084 0.372872 -0.028008 -0.027380 -0.035416 0.371984 2 C 0.372872 5.031063 0.371987 -0.035412 -0.027373 -0.028005 3 C -0.028008 0.371987 4.934119 0.665110 -0.032207 -0.039841 4 C -0.027380 -0.035412 0.665110 4.826509 0.436005 -0.032204 5 C -0.035416 -0.027373 -0.032207 0.436005 4.826536 0.665094 6 C 0.371984 -0.028005 -0.039841 -0.032204 0.665094 4.934147 7 H 0.364899 -0.032901 0.003795 0.000777 0.003138 -0.029610 8 H -0.032884 0.364899 -0.029612 0.003139 0.000777 0.003793 9 H 0.003780 -0.051555 0.361428 -0.035830 0.005069 0.000277 10 H -0.000093 0.006481 -0.050022 0.361582 -0.047874 0.005829 11 H 0.006481 -0.000093 0.005829 -0.047872 0.361580 -0.050024 12 H -0.051549 0.003779 0.000277 0.005068 -0.035828 0.361431 13 H -0.036861 0.359926 -0.041278 -0.007365 0.003797 0.001467 14 H 0.359916 -0.036852 0.001467 0.003797 -0.007364 -0.041288 7 8 9 10 11 12 1 C 0.364899 -0.032884 0.003780 -0.000093 0.006481 -0.051549 2 C -0.032901 0.364899 -0.051555 0.006481 -0.000093 0.003779 3 C 0.003795 -0.029612 0.361428 -0.050022 0.005829 0.000277 4 C 0.000777 0.003139 -0.035830 0.361582 -0.047872 0.005068 5 C 0.003138 0.000777 0.005069 -0.047874 0.361580 -0.035828 6 C -0.029610 0.003793 0.000277 0.005829 -0.050024 0.361431 7 H 0.599608 -0.000074 -0.000140 0.000009 -0.000148 -0.004156 8 H -0.000074 0.599601 -0.004156 -0.000148 0.000009 -0.000140 9 H -0.000140 -0.004156 0.600757 -0.008029 -0.000167 0.000013 10 H 0.000009 -0.000148 -0.008029 0.614993 -0.005107 -0.000167 11 H -0.000148 0.000009 -0.000167 -0.005107 0.614992 -0.008027 12 H -0.004156 -0.000140 0.000013 -0.000167 -0.008027 0.600736 13 H -0.006990 -0.037766 0.002534 -0.000178 0.000007 0.000034 14 H -0.037757 -0.006987 0.000034 0.000007 -0.000178 0.002536 13 14 1 C -0.036861 0.359916 2 C 0.359926 -0.036852 3 C -0.041278 0.001467 4 C -0.007365 0.003797 5 C 0.003797 -0.007364 6 C 0.001467 -0.041288 7 H -0.006990 -0.037757 8 H -0.037766 -0.006987 9 H 0.002534 0.000034 10 H -0.000178 0.000007 11 H 0.000007 -0.000178 12 H 0.000034 0.002536 13 H 0.606444 0.006690 14 H 0.006690 0.606441 Mulliken charges: 1 1 C -0.298825 2 C -0.298816 3 C -0.123044 4 C -0.115924 5 C -0.115936 6 C -0.123048 7 H 0.139549 8 H 0.139550 9 H 0.125984 10 H 0.122719 11 H 0.122718 12 H 0.125995 13 H 0.149539 14 H 0.149539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009736 2 C -0.009727 3 C 0.002941 4 C 0.006794 5 C 0.006782 6 C 0.002946 Electronic spatial extent (au): = 508.2867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3780 Y= -0.0003 Z= -0.0002 Tot= 0.3780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2383 YY= -34.5684 ZZ= -38.5580 XY= 0.0002 XZ= -0.0004 YZ= 0.3977 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2198 ZZ= -2.7697 XY= 0.0002 XZ= -0.0004 YZ= 0.3977 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8065 YYY= -0.0012 ZZZ= -0.0003 XYY= -0.2150 XXY= 0.0042 XXZ= -0.0025 XZZ= -2.6638 YZZ= -0.0023 YYZ= 0.0009 XYZ= 0.6643 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9258 YYYY= -295.5114 ZZZZ= -60.7964 XXXY= 0.0019 XXXZ= -0.0074 YYYX= -0.0075 YYYZ= 4.1206 ZZZX= 0.0015 ZZZY= -1.8282 XXYY= -102.1138 XXZZ= -65.2223 YYZZ= -67.0466 XXYZ= 2.9920 YYXZ= 0.0008 ZZXY= 0.0023 N-N= 2.185552680200D+02 E-N=-9.768998556154D+02 KE= 2.310701931515D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d)|C6H8|DD611|04-Dec- 2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Required||0 ,1|C,0.0362094171,-0.872557197,0.3964259367|C,1.1585823364,0.099426489 5,-0.0121791601|C,0.6373056926,1.2403612969,-0.8566102046|C,-0.6190147 98,1.687477615,-0.6948422935|C,-1.5223355134,1.0517392055,0.2709203849 |C,-1.2210234762,-0.1412189876,0.8099987194|H,0.3865707304,-1.53173734 77,1.1993705225|H,1.9516528694,-0.4449993468,-0.5381599458|H,1.3188862 924,1.7318413968,-1.5475513804|H,-0.9828906322,2.5405232452,-1.2633196 981|H,-2.450117497,1.5587474708,0.5266020789|H,-1.9055781938,-0.629553 6474,1.5002377264|H,1.6288259639,0.521519552,0.8926630008|H,-0.2079890 716,-1.5327983952,-0.4535646671||Version=EM64W-G09RevD.01|State=1-A|HF =-233.4189363|RMSD=8.020e-009|RMSF=1.902e-005|Dipole=0.1010427,-0.1063 379,0.0245334|Quadrupole=0.6168651,0.2002147,-0.8170798,-0.7006705,-0. 8344171,-1.2456037|PG=C01 [X(C6H8)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 20:33:23 2013.