Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1548. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozenco ord.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46104 0.45161 0.44668 C 1.06519 0.45161 0.44668 C 0.19468 2.85975 0.44668 C -0.97878 1.88386 0.44746 C 1.85331 1.30158 -1.42319 H 2.97303 1.29461 -1.43657 H 1.50281 0.76213 -2.33977 C 1.33495 2.7336 -1.42357 H 2.1907 3.45571 -1.43824 H 0.71964 2.92292 -2.33984 H 0.01352 3.9143 0.44661 H 1.60019 -0.47503 0.44668 H 1.19853 2.48936 0.44621 H 1.60019 1.37826 0.44668 H -2.0114 2.1642 0.44842 H -1.07573 -0.4242 0.44621 Add virtual bond connecting atoms H13 and C8 Dist= 3.57D+00. Add virtual bond connecting atoms H14 and C5 Dist= 3.57D+00. The following ModRedundant input section has been read: B 3 8 F B 2 5 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,16) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 2.2 Frozen ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,14) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,8) 2.1941 Frozen ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.07 estimate D2E/DX2 ! ! R11 R(4,15) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.1198 estimate D2E/DX2 ! ! R13 R(5,7) 1.1198 estimate D2E/DX2 ! ! R14 R(5,8) 1.5229 estimate D2E/DX2 ! ! R15 R(5,14) 1.8885 estimate D2E/DX2 ! ! R16 R(8,9) 1.1198 estimate D2E/DX2 ! ! R17 R(8,10) 1.1198 estimate D2E/DX2 ! ! R18 R(8,13) 1.8906 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,16) 125.0628 estimate D2E/DX2 ! ! A3 A(4,1,16) 125.0628 estimate D2E/DX2 ! ! A4 A(1,2,12) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(12,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A8 A(4,3,13) 120.0 estimate D2E/DX2 ! ! A9 A(11,3,13) 120.0 estimate D2E/DX2 ! ! A10 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A11 A(1,4,15) 125.0632 estimate D2E/DX2 ! ! A12 A(3,4,15) 125.0632 estimate D2E/DX2 ! ! A13 A(6,5,7) 107.4686 estimate D2E/DX2 ! ! A14 A(6,5,8) 110.2543 estimate D2E/DX2 ! ! A15 A(6,5,14) 98.4016 estimate D2E/DX2 ! ! A16 A(7,5,8) 110.2569 estimate D2E/DX2 ! ! A17 A(7,5,14) 142.0042 estimate D2E/DX2 ! ! A18 A(8,5,14) 85.2072 estimate D2E/DX2 ! ! A19 A(5,8,9) 110.2576 estimate D2E/DX2 ! ! A20 A(5,8,10) 110.2551 estimate D2E/DX2 ! ! A21 A(5,8,13) 84.4244 estimate D2E/DX2 ! ! A22 A(9,8,10) 107.4672 estimate D2E/DX2 ! ! A23 A(9,8,13) 98.7079 estimate D2E/DX2 ! ! A24 A(10,8,13) 142.3183 estimate D2E/DX2 ! ! A25 A(3,13,8) 91.3416 estimate D2E/DX2 ! ! A26 A(2,14,5) 91.8255 estimate D2E/DX2 ! ! D1 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D2 D(4,1,2,14) -0.0314 estimate D2E/DX2 ! ! D3 D(16,1,2,12) -0.0314 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 179.9686 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D6 D(2,1,4,15) -179.9476 estimate D2E/DX2 ! ! D7 D(16,1,4,3) -179.9476 estimate D2E/DX2 ! ! D8 D(16,1,4,15) 0.0524 estimate D2E/DX2 ! ! D9 D(1,2,14,5) -97.8424 estimate D2E/DX2 ! ! D10 D(12,2,14,5) 82.1576 estimate D2E/DX2 ! ! D11 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D12 D(11,3,4,15) -0.0295 estimate D2E/DX2 ! ! D13 D(13,3,4,1) -0.0295 estimate D2E/DX2 ! ! D14 D(13,3,4,15) 179.9705 estimate D2E/DX2 ! ! D15 D(4,3,13,8) 98.4267 estimate D2E/DX2 ! ! D16 D(11,3,13,8) -81.5733 estimate D2E/DX2 ! ! D17 D(6,5,8,9) 0.0593 estimate D2E/DX2 ! ! D18 D(6,5,8,10) 118.5642 estimate D2E/DX2 ! ! D19 D(6,5,8,13) -97.186 estimate D2E/DX2 ! ! D20 D(7,5,8,9) -118.4465 estimate D2E/DX2 ! ! D21 D(7,5,8,10) 0.0584 estimate D2E/DX2 ! ! D22 D(7,5,8,13) 144.3082 estimate D2E/DX2 ! ! D23 D(14,5,8,9) 97.2602 estimate D2E/DX2 ! ! D24 D(14,5,8,10) -144.2349 estimate D2E/DX2 ! ! D25 D(14,5,8,13) 0.0149 estimate D2E/DX2 ! ! D26 D(6,5,14,2) -119.7011 estimate D2E/DX2 ! ! D27 D(7,5,14,2) 13.298 estimate D2E/DX2 ! ! D28 D(8,5,14,2) 130.4958 estimate D2E/DX2 ! ! D29 D(5,8,13,3) -130.5672 estimate D2E/DX2 ! ! D30 D(9,8,13,3) 119.739 estimate D2E/DX2 ! ! D31 D(10,8,13,3) -14.2934 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 85 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461045 0.451615 0.446683 2 6 0 1.065188 0.451615 0.446683 3 6 0 0.194682 2.859746 0.446683 4 6 0 -0.978783 1.883857 0.447464 5 6 0 1.853311 1.301582 -1.423188 6 1 0 2.973031 1.294612 -1.436574 7 1 0 1.502814 0.762129 -2.339775 8 6 0 1.334947 2.733595 -1.423570 9 1 0 2.190705 3.455708 -1.438238 10 1 0 0.719643 2.922921 -2.339842 11 1 0 0.013516 3.914297 0.446609 12 1 0 1.600188 -0.475032 0.446685 13 1 0 1.198534 2.489364 0.446210 14 1 0 1.600188 1.378262 0.446681 15 1 0 -2.011404 2.164199 0.448418 16 1 0 -1.075733 -0.424204 0.446206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 C 3.094367 2.200000 2.945393 3.443710 0.000000 6 H 4.006267 2.810190 3.703447 4.417424 1.119822 7 H 3.423085 2.837655 3.724990 3.896831 1.119817 8 C 3.454109 2.962778 2.194075 3.094538 1.522945 9 H 4.428237 3.720792 2.809307 4.009020 2.180440 10 H 3.907186 3.740519 2.836247 3.425402 2.180412 11 H 3.495051 3.618865 1.070000 2.259944 3.702332 12 H 2.259946 1.070000 3.618866 3.495061 2.591690 13 H 2.628045 2.042108 1.070000 2.259944 2.309590 14 H 2.259946 1.070000 2.042117 2.628064 1.888481 15 H 2.310100 3.521132 2.313138 1.070000 4.379845 16 H 1.070000 2.313137 3.521119 2.310096 3.879725 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.180404 2.180433 0.000000 9 H 2.298341 2.922556 1.119814 0.000000 10 H 2.923190 2.298343 1.119820 1.805762 0.000000 11 H 4.378111 4.462970 2.576394 2.916008 3.040682 12 H 2.926261 3.050313 3.723372 4.399133 4.481761 13 H 2.849763 3.292057 1.890591 2.338668 2.859964 14 H 2.332026 2.855423 2.324892 2.866603 3.305457 15 H 5.399442 4.699952 3.876418 4.783847 3.976012 16 H 4.784524 3.977182 4.390801 5.410588 4.710486 11 12 13 14 15 11 H 0.000000 12 H 4.667306 0.000000 13 H 1.853294 2.991484 0.000000 14 H 2.991488 1.853294 1.181472 0.000000 15 H 2.676407 4.473158 3.226366 3.696120 0.000000 16 H 4.473148 2.676404 3.696102 3.226366 2.752329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.521468 0.749715 0.326991 2 6 0 -0.405856 1.281439 -0.568590 3 6 0 -0.379475 -1.279062 -0.572447 4 6 0 -1.506267 -0.773154 0.324089 5 6 0 1.571822 0.769140 0.247706 6 1 0 2.396731 1.165842 -0.397392 7 1 0 1.739562 1.157498 1.284543 8 6 0 1.587228 -0.753727 0.246129 9 1 0 2.420627 -1.132374 -0.398897 10 1 0 1.761759 -1.140737 1.282353 11 1 0 -0.221655 -2.330646 -0.691459 12 1 0 -0.269795 2.336406 -0.684484 13 1 0 0.252670 -0.582156 -1.081972 14 1 0 0.240208 0.599249 -1.080565 15 1 0 -2.184519 -1.395689 0.869364 16 1 0 -2.211494 1.356502 0.875237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6674027 3.0341725 2.1572651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9822672078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723629. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.430110997 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0069 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20637 -11.20585 -11.19589 -11.19525 -11.18972 Alpha occ. eigenvalues -- -11.18932 -1.07078 -0.99195 -0.93408 -0.86761 Alpha occ. eigenvalues -- -0.78435 -0.72475 -0.68581 -0.63010 -0.58641 Alpha occ. eigenvalues -- -0.53400 -0.52349 -0.50957 -0.49835 -0.46469 Alpha occ. eigenvalues -- -0.43645 -0.29653 -0.28875 Alpha virt. eigenvalues -- 0.10753 0.13796 0.24572 0.27882 0.28177 Alpha virt. eigenvalues -- 0.30061 0.32932 0.33739 0.34636 0.37542 Alpha virt. eigenvalues -- 0.39017 0.40837 0.41357 0.44519 0.46065 Alpha virt. eigenvalues -- 0.55685 0.66914 0.87305 0.90856 0.94297 Alpha virt. eigenvalues -- 0.96074 0.99479 1.01522 1.03318 1.04596 Alpha virt. eigenvalues -- 1.04974 1.07422 1.08845 1.17986 1.19658 Alpha virt. eigenvalues -- 1.20073 1.23383 1.27421 1.30385 1.31024 Alpha virt. eigenvalues -- 1.32553 1.35823 1.36576 1.37660 1.39659 Alpha virt. eigenvalues -- 1.42114 1.44765 1.57518 1.57954 1.69881 Alpha virt. eigenvalues -- 1.72606 1.85301 1.99605 2.06605 2.22817 Alpha virt. eigenvalues -- 2.56296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.220983 0.419848 -0.087069 0.435348 -0.011716 0.000269 2 C 0.419848 5.297148 -0.080725 -0.087151 0.127506 -0.007434 3 C -0.087069 -0.080725 5.297478 0.419842 -0.030088 0.001139 4 C 0.435348 -0.087151 0.419842 5.221749 -0.005345 0.000025 5 C -0.011716 0.127506 -0.030088 -0.005345 5.524548 0.367142 6 H 0.000269 -0.007434 0.001139 0.000025 0.367142 0.527311 7 H -0.001119 -0.004104 0.000901 0.000157 0.382209 -0.032833 8 C -0.005078 -0.028764 0.127403 -0.011792 0.317887 -0.052128 9 H 0.000022 0.001080 -0.007328 0.000267 -0.051955 -0.003787 10 H 0.000153 0.000847 -0.004105 -0.001114 -0.045243 0.003276 11 H 0.001992 0.001135 0.387112 -0.034720 0.000376 -0.000012 12 H -0.034787 0.387111 0.001130 0.001994 -0.007234 0.000102 13 H 0.000879 -0.029493 0.411567 -0.044675 -0.020543 0.001167 14 H -0.044691 0.411250 -0.029494 0.000881 -0.054041 -0.003403 15 H -0.024658 0.001322 -0.021943 0.390614 -0.000024 0.000000 16 H 0.390525 -0.021940 0.001323 -0.024626 -0.000072 0.000000 7 8 9 10 11 12 1 C -0.001119 -0.005078 0.000022 0.000153 0.001992 -0.034787 2 C -0.004104 -0.028764 0.001080 0.000847 0.001135 0.387111 3 C 0.000901 0.127403 -0.007328 -0.004105 0.387112 0.001130 4 C 0.000157 -0.011792 0.000267 -0.001114 -0.034720 0.001994 5 C 0.382209 0.317887 -0.051955 -0.045243 0.000376 -0.007234 6 H -0.032833 -0.052128 -0.003787 0.003276 -0.000012 0.000102 7 H 0.487640 -0.045291 0.003273 -0.005115 -0.000005 -0.000237 8 C -0.045291 5.522418 0.367439 0.382188 -0.007623 0.000348 9 H 0.003273 0.367439 0.526582 -0.032972 0.000087 -0.000011 10 H -0.005115 0.382188 -0.032972 0.487890 -0.000248 -0.000004 11 H -0.000005 -0.007623 0.000087 -0.000248 0.442957 -0.000010 12 H -0.000237 0.000348 -0.000011 -0.000004 -0.000010 0.443258 13 H -0.000058 -0.054326 -0.003355 0.001826 -0.021571 0.001198 14 H 0.001804 -0.019811 0.001146 -0.000066 0.001203 -0.021544 15 H 0.000000 -0.000076 0.000000 0.000023 0.000090 -0.000017 16 H 0.000023 -0.000022 0.000000 0.000000 -0.000017 0.000090 13 14 15 16 1 C 0.000879 -0.044691 -0.024658 0.390525 2 C -0.029493 0.411250 0.001322 -0.021940 3 C 0.411567 -0.029494 -0.021943 0.001323 4 C -0.044675 0.000881 0.390614 -0.024626 5 C -0.020543 -0.054041 -0.000024 -0.000072 6 H 0.001167 -0.003403 0.000000 0.000000 7 H -0.000058 0.001804 0.000000 0.000023 8 C -0.054326 -0.019811 -0.000076 -0.000022 9 H -0.003355 0.001146 0.000000 0.000000 10 H 0.001826 -0.000066 0.000023 0.000000 11 H -0.021571 0.001203 0.000090 -0.000017 12 H 0.001198 -0.021544 -0.000017 0.000090 13 H 0.502872 -0.006863 0.000695 0.000048 14 H -0.006863 0.501860 0.000048 0.000692 15 H 0.000695 0.000048 0.413935 0.000223 16 H 0.000048 0.000692 0.000223 0.413839 Mulliken charges: 1 1 C -0.260900 2 C -0.387636 3 C -0.387141 4 C -0.261454 5 C -0.493408 6 H 0.199168 7 H 0.212756 8 C -0.492770 9 H 0.199514 10 H 0.212665 11 H 0.229252 12 H 0.228613 13 H 0.260632 14 H 0.261029 15 H 0.239766 16 H 0.239914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020986 2 C 0.102007 3 C 0.102743 4 C -0.021688 5 C -0.081484 8 C -0.080591 Electronic spatial extent (au): = 641.7160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5262 Y= 0.0057 Z= 0.3066 Tot= 0.6090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6963 YY= -37.8146 ZZ= -40.6896 XY= -0.0202 XZ= -3.4459 YZ= -0.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0372 YY= 0.9189 ZZ= -1.9561 XY= -0.0202 XZ= -3.4459 YZ= -0.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0426 YYY= -0.0487 ZZZ= 3.4885 XYY= -3.8272 XXY= 0.0514 XXZ= 7.3056 XZZ= 3.6153 YZZ= 0.0303 YYZ= 0.5370 XYZ= 0.0302 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.2157 YYYY= -288.1169 ZZZZ= -111.2060 XXXY= -0.3006 XXXZ= -23.8306 YYYX= -0.0272 YYYZ= -0.1919 ZZZX= -2.0303 ZZZY= -0.0144 XXYY= -122.3536 XXZZ= -93.4041 YYZZ= -69.4836 XXYZ= -0.0661 YYXZ= -6.2564 ZZXY= 0.0073 N-N= 2.189822672078D+02 E-N=-9.746420717203D+02 KE= 2.298374437754D+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 0.056439974 0.116059436 0.003138919 2 6 -0.053863121 -0.030552416 -0.063357486 3 6 -0.060913657 -0.009695929 -0.063535163 4 6 0.117314683 -0.053125883 0.002831444 5 6 -0.009051866 0.033094134 -0.047808531 6 1 -0.024697788 -0.010319778 0.020342103 7 1 -0.000819584 0.000855628 0.033352902 8 6 0.013770063 -0.032905503 -0.046620414 9 1 -0.025612788 -0.007914370 0.020693033 10 1 -0.000158234 -0.001265286 0.033392068 11 1 0.000004363 0.000573400 0.008111455 12 1 0.000452531 -0.000355348 0.007366461 13 1 -0.025165625 0.038881334 0.046726938 14 1 0.005669687 -0.045718286 0.046381915 15 1 0.003072444 0.001886234 -0.000569230 16 1 0.003558920 0.000502634 -0.000446414 ------------------------------------------------------------------- Cartesian Forces: Max 0.117314683 RMS 0.037945625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081883993 RMS 0.027855712 Search for a local minimum. Step number 1 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00322 0.00432 0.00437 0.00442 0.00446 Eigenvalues --- 0.00456 0.00467 0.02006 0.02360 0.04159 Eigenvalues --- 0.05646 0.05917 0.06943 0.07032 0.08151 Eigenvalues --- 0.09044 0.09436 0.11774 0.11843 0.13861 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16128 Eigenvalues --- 0.20492 0.28271 0.28631 0.29813 0.30085 Eigenvalues --- 0.31582 0.31582 0.31582 0.31583 0.34204 Eigenvalues --- 0.35634 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68900370D-01 EMin= 3.21913895D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.09088885 RMS(Int)= 0.00408662 Iteration 2 RMS(Cart)= 0.00513859 RMS(Int)= 0.00080713 Iteration 3 RMS(Cart)= 0.00001744 RMS(Int)= 0.00080707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080707 Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000877 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000954 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000994 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.08177 0.00000 -0.08655 -0.08628 2.79789 R2 2.87795 -0.06451 0.00000 -0.06464 -0.06403 2.81392 R3 2.02201 -0.00246 0.00000 -0.00228 -0.00228 2.01973 R4 4.15740 -0.02100 0.00000 0.00000 0.00000 4.15740 R5 2.02201 0.00053 0.00000 0.00050 0.00050 2.02250 R6 2.02201 -0.02498 0.00000 -0.02098 -0.02126 2.00074 R7 2.88416 -0.08188 0.00000 -0.08670 -0.08644 2.79772 R8 4.14620 -0.02061 0.00000 0.00000 0.00000 4.14620 R9 2.02201 0.00056 0.00000 0.00052 0.00052 2.02253 R10 2.02201 -0.02481 0.00000 -0.02096 -0.02128 2.00073 R11 2.02201 -0.00247 0.00000 -0.00229 -0.00229 2.01971 R12 2.11616 -0.02487 0.00000 -0.02579 -0.02579 2.09037 R13 2.11615 -0.02746 0.00000 -0.02846 -0.02846 2.08768 R14 2.87795 -0.00286 0.00000 -0.00742 -0.00803 2.86992 R15 3.56871 0.00625 0.00000 0.03409 0.03417 3.60289 R16 2.11614 -0.02495 0.00000 -0.02586 -0.02586 2.09028 R17 2.11615 -0.02745 0.00000 -0.02846 -0.02846 2.08770 R18 3.57270 0.00550 0.00000 0.03275 0.03292 3.60562 A1 1.91767 0.06136 0.00000 0.09819 0.10001 2.01768 A2 2.18276 -0.03333 0.00000 -0.05315 -0.05429 2.12847 A3 2.18276 -0.02803 0.00000 -0.04504 -0.04618 2.13658 A4 2.09440 0.02227 0.00000 0.02847 0.02789 2.12229 A5 2.09440 -0.04410 0.00000 -0.05627 -0.05542 2.03897 A6 2.09440 0.02183 0.00000 0.02781 0.02724 2.12163 A7 2.09440 0.02229 0.00000 0.02853 0.02796 2.12236 A8 2.09440 -0.04438 0.00000 -0.05676 -0.05595 2.03845 A9 2.09440 0.02209 0.00000 0.02823 0.02767 2.12207 A10 1.91766 0.06100 0.00000 0.09770 0.09951 2.01717 A11 2.18276 -0.02784 0.00000 -0.04480 -0.04593 2.13684 A12 2.18276 -0.03315 0.00000 -0.05291 -0.05404 2.12872 A13 1.87568 0.01093 0.00000 0.01705 0.01611 1.89179 A14 1.92430 0.02287 0.00000 0.04328 0.04389 1.96819 A15 1.71743 -0.01620 0.00000 -0.03201 -0.03441 1.68302 A16 1.92435 -0.02471 0.00000 -0.03754 -0.03590 1.88844 A17 2.47844 -0.01891 0.00000 -0.03949 -0.03968 2.43876 A18 1.48715 0.04136 0.00000 0.07940 0.07838 1.56552 A19 1.92436 0.02240 0.00000 0.04252 0.04319 1.96755 A20 1.92431 -0.02563 0.00000 -0.03875 -0.03709 1.88722 A21 1.47348 0.04304 0.00000 0.08269 0.08180 1.55529 A22 1.87566 0.01139 0.00000 0.01752 0.01654 1.89220 A23 1.72278 -0.01648 0.00000 -0.03288 -0.03545 1.68732 A24 2.48392 -0.01899 0.00000 -0.03929 -0.03955 2.44437 A25 1.59421 -0.00735 0.00000 -0.01030 -0.01041 1.58380 A26 1.60266 -0.00786 0.00000 -0.01096 -0.01104 1.59162 D1 3.14105 0.02043 0.00000 0.03387 0.03370 -3.10844 D2 -0.00055 0.03083 0.00000 0.05934 0.05918 0.05863 D3 -0.00055 0.00297 0.00000 0.00185 0.00188 0.00133 D4 3.14105 0.01336 0.00000 0.02732 0.02736 -3.11478 D5 0.00091 -0.00023 0.00000 -0.00048 -0.00044 0.00047 D6 -3.14068 -0.01763 0.00000 -0.03233 -0.03226 3.11025 D7 -3.14068 0.01723 0.00000 0.03154 0.03154 -3.10914 D8 0.00091 -0.00017 0.00000 -0.00031 -0.00027 0.00064 D9 -1.70767 0.02590 0.00000 0.04736 0.04720 -1.66047 D10 1.43392 0.03629 0.00000 0.07283 0.07267 1.50659 D11 3.14108 -0.02044 0.00000 -0.03354 -0.03331 3.10777 D12 -0.00051 -0.00304 0.00000 -0.00169 -0.00165 -0.00217 D13 -0.00051 -0.03121 0.00000 -0.06016 -0.05992 -0.06044 D14 3.14108 -0.01381 0.00000 -0.02831 -0.02827 3.11281 D15 1.71787 -0.02692 0.00000 -0.04949 -0.04922 1.66865 D16 -1.42372 -0.03769 0.00000 -0.07611 -0.07583 -1.49955 D17 0.00104 0.00005 0.00000 0.00012 0.00015 0.00118 D18 2.06934 0.01210 0.00000 0.02406 0.02345 2.09278 D19 -1.69622 0.00331 0.00000 0.00766 0.00674 -1.68947 D20 -2.06728 -0.01229 0.00000 -0.02447 -0.02384 -2.09113 D21 0.00102 -0.00024 0.00000 -0.00053 -0.00054 0.00047 D22 2.51865 -0.00903 0.00000 -0.01693 -0.01725 2.50140 D23 1.69751 -0.00314 0.00000 -0.00698 -0.00600 1.69151 D24 -2.51737 0.00890 0.00000 0.01696 0.01730 -2.50007 D25 0.00026 0.00012 0.00000 0.00056 0.00059 0.00085 D26 -2.08918 0.00551 0.00000 0.00114 -0.00004 -2.08922 D27 0.23209 -0.02804 0.00000 -0.07790 -0.07635 0.15574 D28 2.27758 -0.02344 0.00000 -0.05386 -0.05383 2.22376 D29 -2.27883 0.02258 0.00000 0.05139 0.05135 -2.22747 D30 2.08984 -0.00641 0.00000 -0.00385 -0.00262 2.08722 D31 -0.24947 0.02851 0.00000 0.07932 0.07775 -0.17172 Item Value Threshold Converged? Maximum Force 0.081620 0.000450 NO RMS Force 0.027956 0.000300 NO Maximum Displacement 0.274524 0.001800 NO RMS Displacement 0.089976 0.001200 NO Predicted change in Energy=-7.507877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377762 0.500608 0.432826 2 6 0 1.095449 0.353107 0.434531 3 6 0 0.154082 2.956147 0.436305 4 6 0 -0.884296 1.900869 0.434121 5 6 0 1.843544 1.298979 -1.405491 6 1 0 2.948171 1.244745 -1.427448 7 1 0 1.451635 0.789892 -2.304225 8 6 0 1.325049 2.726425 -1.404898 9 1 0 2.137778 3.476405 -1.427732 10 1 0 0.697364 2.864551 -2.303470 11 1 0 -0.101913 3.994932 0.406541 12 1 0 1.562708 -0.609271 0.403583 13 1 0 1.161181 2.634636 0.493846 14 1 0 1.664734 1.243935 0.491873 15 1 0 -1.927113 2.133200 0.404824 16 1 0 -1.030828 -0.344893 0.401950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480578 0.000000 3 C 2.512478 2.768030 0.000000 4 C 1.489064 2.512958 1.480488 0.000000 5 C 2.991823 2.200000 2.998782 3.344780 0.000000 6 H 3.882807 2.773907 3.769536 4.310887 1.106176 7 H 3.304819 2.796146 3.726500 3.766880 1.104755 8 C 3.351277 3.011453 2.194075 2.990776 1.518696 9 H 4.317984 3.782785 2.771345 3.883522 2.197328 10 H 3.772459 3.736639 2.794622 3.305259 2.138016 11 H 3.505294 3.833712 1.070277 2.235617 3.786347 12 H 2.235646 1.070262 3.833733 3.505648 2.644435 13 H 2.631757 2.283246 1.058739 2.173927 2.420140 14 H 2.174354 1.058748 2.284038 2.632956 1.906566 15 H 2.250918 3.507919 2.238215 1.068786 4.265093 16 H 1.068793 2.238151 3.507429 2.250768 3.772422 6 7 8 9 10 6 H 0.000000 7 H 1.793111 0.000000 8 C 2.197819 2.138918 0.000000 9 H 2.374245 2.907986 1.106129 0.000000 10 H 2.908147 2.207518 1.104762 1.793342 0.000000 11 H 4.497783 4.475940 2.631852 2.941028 3.043150 12 H 2.951196 3.049953 3.801835 4.514107 4.488251 13 H 2.969259 3.364022 1.908011 2.314039 2.844814 14 H 2.308897 2.840727 2.431235 2.982042 3.372855 15 H 5.283462 4.534243 3.768762 4.656802 3.841564 16 H 4.658978 3.843662 4.271750 5.290569 4.539436 11 12 13 14 15 11 H 0.000000 12 H 4.895882 0.000000 13 H 1.858341 3.269910 0.000000 14 H 3.270521 1.858111 1.479061 0.000000 15 H 2.607183 4.438469 3.130004 3.701316 0.000000 16 H 4.438128 2.606977 3.700127 3.130258 2.635201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448025 0.733184 0.309847 2 6 0 -0.425861 1.383806 -0.541023 3 6 0 -0.399020 -1.384093 -0.544126 4 6 0 -1.433906 -0.755812 0.308001 5 6 0 1.542393 0.768106 0.225066 6 1 0 2.338929 1.203243 -0.407241 7 1 0 1.693238 1.114458 1.263223 8 6 0 1.555714 -0.750532 0.225017 9 1 0 2.360684 -1.170903 -0.406514 10 1 0 1.712171 -1.092979 1.263646 11 1 0 -0.282535 -2.446867 -0.593476 12 1 0 -0.330449 2.448777 -0.587858 13 1 0 0.203881 -0.732759 -1.121363 14 1 0 0.190640 0.746241 -1.119285 15 1 0 -2.104802 -1.336124 0.904188 16 1 0 -2.129525 1.298958 0.907993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300468 3.2263672 2.1714512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0833536651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000439 -0.005883 -0.000001 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4723594. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.491698105 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0061 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 0.041069009 0.081810503 0.004602234 2 6 -0.057788481 0.008714340 -0.056036202 3 6 -0.038724113 -0.042711594 -0.056461066 4 6 0.083741395 -0.036720405 0.004416431 5 6 -0.013484822 0.040010858 -0.043556535 6 1 -0.017682709 -0.006335011 0.019644709 7 1 -0.000621772 -0.006101754 0.026498627 8 6 0.015031631 -0.040511345 -0.042806748 9 1 -0.017653152 -0.006456240 0.019841581 10 1 -0.004477644 0.004348304 0.026556299 11 1 0.001894558 -0.000603603 0.006008588 12 1 0.001120748 0.001707845 0.005494188 13 1 -0.002222113 0.018728972 0.043623442 14 1 0.010360642 -0.015657724 0.043350641 15 1 -0.000283732 -0.000097974 -0.000630986 16 1 -0.000279443 -0.000125172 -0.000545201 ------------------------------------------------------------------- Cartesian Forces: Max 0.083741395 RMS 0.030538038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076226927 RMS 0.018260810 Search for a local minimum. Step number 2 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.16D-02 DEPred=-7.51D-02 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 5.0454D-01 1.1142D+00 Trust test= 8.20D-01 RLast= 3.71D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.17588173 RMS(Int)= 0.01612879 Iteration 2 RMS(Cart)= 0.02027964 RMS(Int)= 0.00471200 Iteration 3 RMS(Cart)= 0.00021751 RMS(Int)= 0.00471020 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00471020 Iteration 1 RMS(Cart)= 0.00008127 RMS(Int)= 0.00002718 Iteration 2 RMS(Cart)= 0.00002016 RMS(Int)= 0.00002961 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00003088 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00003123 Iteration 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79789 -0.06532 -0.17255 0.00000 -0.17005 2.62784 R2 2.81392 -0.07623 -0.12806 0.00000 -0.12400 2.68993 R3 2.01973 0.00029 -0.00456 0.00000 -0.00456 2.01517 R4 4.15740 -0.02573 0.00000 0.00000 0.00000 4.15740 R5 2.02250 -0.00121 0.00099 0.00000 0.00099 2.02349 R6 2.00074 -0.00716 -0.04253 0.00000 -0.04431 1.95643 R7 2.79772 -0.06528 -0.17288 0.00000 -0.17043 2.62729 R8 4.14620 -0.02554 0.00000 0.00000 0.00000 4.14620 R9 2.02253 -0.00121 0.00105 0.00000 0.00105 2.02358 R10 2.00073 -0.00717 -0.04256 0.00000 -0.04456 1.95617 R11 2.01971 0.00027 -0.00459 0.00000 -0.00459 2.01512 R12 2.09037 -0.01774 -0.05157 0.00000 -0.05157 2.03880 R13 2.08768 -0.01852 -0.05692 0.00000 -0.05692 2.03076 R14 2.86992 -0.03428 -0.01606 0.00000 -0.02013 2.84979 R15 3.60289 0.01738 0.06835 0.00000 0.06794 3.67083 R16 2.09028 -0.01776 -0.05172 0.00000 -0.05172 2.03856 R17 2.08770 -0.01851 -0.05691 0.00000 -0.05691 2.03079 R18 3.60562 0.01726 0.06584 0.00000 0.06589 3.67151 A1 2.01768 0.01930 0.20003 0.00000 0.20932 2.22700 A2 2.12847 -0.00947 -0.10858 0.00000 -0.11431 2.01416 A3 2.13658 -0.01002 -0.09237 0.00000 -0.09816 2.03842 A4 2.12229 0.00716 0.05579 0.00000 0.05296 2.17525 A5 2.03897 -0.01023 -0.11084 0.00000 -0.10709 1.93188 A6 2.12163 0.00291 0.05447 0.00000 0.05167 2.17330 A7 2.12236 0.00723 0.05592 0.00000 0.05312 2.17548 A8 2.03845 -0.01043 -0.11190 0.00000 -0.10843 1.93002 A9 2.12207 0.00303 0.05534 0.00000 0.05263 2.17469 A10 2.01717 0.01913 0.19903 0.00000 0.20827 2.22544 A11 2.13684 -0.00996 -0.09185 0.00000 -0.09758 2.03926 A12 2.12872 -0.00937 -0.10808 0.00000 -0.11381 2.01491 A13 1.89179 0.00504 0.03222 0.00000 0.02602 1.91781 A14 1.96819 0.01392 0.08779 0.00000 0.09137 2.05956 A15 1.68302 -0.00949 -0.06882 0.00000 -0.08097 1.60206 A16 1.88844 0.00268 -0.07181 0.00000 -0.06237 1.82607 A17 2.43876 -0.01126 -0.07937 0.00000 -0.07845 2.36031 A18 1.56552 0.00475 0.15676 0.00000 0.14699 1.71251 A19 1.96755 0.01370 0.08638 0.00000 0.09029 2.05784 A20 1.88722 0.00223 -0.07418 0.00000 -0.06455 1.82267 A21 1.55529 0.00591 0.16361 0.00000 0.15439 1.70968 A22 1.89220 0.00531 0.03308 0.00000 0.02667 1.91887 A23 1.68732 -0.00982 -0.07091 0.00000 -0.08405 1.60327 A24 2.44437 -0.01143 -0.07910 0.00000 -0.07853 2.36585 A25 1.58380 -0.02134 -0.02083 0.00000 -0.02105 1.56275 A26 1.59162 -0.02157 -0.02208 0.00000 -0.02212 1.56950 D1 -3.10844 0.00663 0.06739 0.00000 0.06706 -3.04139 D2 0.05863 0.01351 0.11835 0.00000 0.11830 0.17693 D3 0.00133 -0.00032 0.00375 0.00000 0.00402 0.00535 D4 -3.11478 0.00655 0.05471 0.00000 0.05526 -3.05952 D5 0.00047 -0.00007 -0.00088 0.00000 -0.00072 -0.00025 D6 3.11025 -0.00705 -0.06451 0.00000 -0.06439 3.04586 D7 -3.10914 0.00691 0.06308 0.00000 0.06329 -3.04585 D8 0.00064 -0.00007 -0.00055 0.00000 -0.00038 0.00026 D9 -1.66047 0.00894 0.09440 0.00000 0.09392 -1.56655 D10 1.50659 0.01574 0.14534 0.00000 0.14507 1.65166 D11 3.10777 -0.00658 -0.06662 0.00000 -0.06596 3.04181 D12 -0.00217 0.00037 -0.00331 0.00000 -0.00327 -0.00544 D13 -0.06044 -0.01369 -0.11984 0.00000 -0.11940 -0.17984 D14 3.11281 -0.00674 -0.05653 0.00000 -0.05671 3.05610 D15 1.66865 -0.00949 -0.09844 0.00000 -0.09735 1.57130 D16 -1.49955 -0.01653 -0.15166 0.00000 -0.15076 -1.65031 D17 0.00118 0.00006 0.00029 0.00000 0.00049 0.00167 D18 2.09278 0.01664 0.04689 0.00000 0.04398 2.13677 D19 -1.68947 0.00775 0.01348 0.00000 0.00899 -1.68048 D20 -2.09113 -0.01668 -0.04769 0.00000 -0.04474 -2.13586 D21 0.00047 -0.00010 -0.00109 0.00000 -0.00124 -0.00077 D22 2.50140 -0.00899 -0.03450 0.00000 -0.03623 2.46517 D23 1.69151 -0.00761 -0.01200 0.00000 -0.00718 1.68433 D24 -2.50007 0.00897 0.03460 0.00000 0.03632 -2.46376 D25 0.00085 0.00008 0.00119 0.00000 0.00132 0.00218 D26 -2.08922 0.00352 -0.00007 0.00000 -0.00901 -2.09823 D27 0.15574 -0.01439 -0.15270 0.00000 -0.14249 0.01325 D28 2.22376 -0.01068 -0.10765 0.00000 -0.10909 2.11466 D29 -2.22747 0.01013 0.10271 0.00000 0.10419 -2.12328 D30 2.08722 -0.00406 -0.00524 0.00000 0.00425 2.09147 D31 -0.17172 0.01480 0.15549 0.00000 0.14500 -0.02672 Item Value Threshold Converged? Maximum Force 0.075123 0.000450 NO RMS Force 0.017855 0.000300 NO Maximum Displacement 0.515073 0.001800 NO RMS Displacement 0.172935 0.001200 NO Predicted change in Energy=-1.706955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195171 0.603034 0.417681 2 6 0 1.129526 0.180694 0.394098 3 6 0 0.068127 3.112897 0.398357 4 6 0 -0.680137 1.941320 0.419510 5 6 0 1.828920 1.296833 -1.368026 6 1 0 2.897129 1.147769 -1.394498 7 1 0 1.375260 0.844264 -2.230700 8 6 0 1.311514 2.713335 -1.364681 9 1 0 2.033367 3.514570 -1.390520 10 1 0 0.672992 2.767272 -2.227377 11 1 0 -0.344531 4.097330 0.313013 12 1 0 1.441401 -0.839846 0.305683 13 1 0 1.070721 2.907201 0.553445 14 1 0 1.770709 0.978953 0.547422 15 1 0 -1.736218 2.070832 0.348537 16 1 0 -0.923827 -0.172190 0.345191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390594 0.000000 3 C 2.523710 3.118397 0.000000 4 C 1.423448 2.524942 1.390301 0.000000 5 C 2.786943 2.200000 3.085221 3.147382 0.000000 6 H 3.625334 2.694203 3.883209 4.088665 1.078884 7 H 3.088425 2.718506 3.710423 3.528711 1.074632 8 C 3.146472 3.088802 2.194075 2.783167 1.508045 9 H 4.088155 3.887997 2.687674 3.621385 2.227254 10 H 3.526182 3.710921 2.716578 3.085314 2.058359 11 H 3.499053 4.185626 1.070831 2.184572 3.923336 12 H 2.184678 1.070787 4.185529 3.499824 2.741692 13 H 2.632509 2.731793 1.035161 2.004088 2.619199 14 H 2.005701 1.035298 2.733994 2.636126 1.942518 15 H 2.129327 3.433247 2.084236 1.066357 4.031857 16 H 1.066380 2.084030 3.431996 2.128810 3.559601 6 7 8 9 10 6 H 0.000000 7 H 1.762792 0.000000 8 C 2.228467 2.060942 0.000000 9 H 2.519494 2.875681 1.078757 0.000000 10 H 2.874589 2.047230 1.074645 1.763350 0.000000 11 H 4.703601 4.473321 2.733602 2.982622 3.042694 12 H 2.993389 3.045299 3.928370 4.710464 4.474164 13 H 3.197788 3.478494 1.942877 2.252683 2.812603 14 H 2.251305 2.809357 2.622037 3.202181 3.478875 15 H 5.035684 4.223532 3.554799 4.395278 3.595087 16 H 4.400967 3.599193 4.030715 5.034867 4.219996 11 12 13 14 15 11 H 0.000000 12 H 5.250269 0.000000 13 H 1.864713 3.773481 0.000000 14 H 3.775376 1.864112 2.051380 0.000000 15 H 2.458607 4.309425 2.936053 3.678355 0.000000 16 H 4.308761 2.457973 3.674812 2.937100 2.385610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299599 0.701512 0.255519 2 6 0 -0.467626 1.556967 -0.458461 3 6 0 -0.441248 -1.561319 -0.459981 4 6 0 -1.287857 -0.721888 0.255244 5 6 0 1.485381 0.764111 0.171734 6 1 0 2.211661 1.274355 -0.441585 7 1 0 1.620928 1.037080 1.202243 8 6 0 1.494005 -0.743908 0.172945 9 1 0 2.227673 -1.245086 -0.438830 10 1 0 1.633549 -1.010110 1.204705 11 1 0 -0.414245 -2.627170 -0.360429 12 1 0 -0.459414 2.622903 -0.356984 13 1 0 0.103695 -1.021899 -1.155410 14 1 0 0.089888 1.029434 -1.153249 15 1 0 -1.946136 -1.208943 0.938299 16 1 0 -1.965932 1.176585 0.939240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0860802 3.6880684 2.1970765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8841025818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.000601 -0.013231 0.000178 Ang= 1.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.521436852 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0027 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 -0.011338149 0.010096451 0.005407300 2 6 -0.026725189 0.042317678 -0.037871289 3 6 0.006645507 -0.049116007 -0.038365663 4 6 -0.002242209 -0.015396551 0.005454156 5 6 -0.018049972 0.058639083 -0.037092747 6 1 -0.001026533 -0.000731191 0.018408761 7 1 -0.004311258 -0.020706277 0.010912582 8 6 0.024033798 -0.056816675 -0.037550891 9 1 -0.001247728 -0.000029588 0.018312524 10 1 -0.016788615 0.013403970 0.011010742 11 1 0.003275440 -0.002316739 0.002379957 12 1 0.000997484 0.003816991 0.002221577 13 1 0.028977803 0.021906961 0.038873774 14 1 0.036153942 0.001627503 0.038680571 15 1 -0.008300052 -0.005784369 -0.000424437 16 1 -0.010054269 -0.000911240 -0.000356918 ------------------------------------------------------------------- Cartesian Forces: Max 0.058639083 RMS 0.023481138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053907569 RMS 0.014990332 Search for a local minimum. Step number 3 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00439 0.00441 0.00458 0.00466 Eigenvalues --- 0.00467 0.00472 0.02708 0.02750 0.04588 Eigenvalues --- 0.05753 0.05904 0.06851 0.06904 0.08416 Eigenvalues --- 0.09578 0.09655 0.12583 0.12976 0.13968 Eigenvalues --- 0.15877 0.15946 0.15956 0.15970 0.19369 Eigenvalues --- 0.20949 0.26397 0.28853 0.29398 0.31141 Eigenvalues --- 0.31571 0.31582 0.31582 0.32474 0.34417 Eigenvalues --- 0.37019 0.37230 0.37230 0.37230 0.39093 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.74860580D-02 EMin= 3.70927607D-03 Quartic linear search produced a step of -0.20974. Iteration 1 RMS(Cart)= 0.09000359 RMS(Int)= 0.00431224 Iteration 2 RMS(Cart)= 0.00596960 RMS(Int)= 0.00205549 Iteration 3 RMS(Cart)= 0.00001262 RMS(Int)= 0.00205546 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00205546 Iteration 1 RMS(Cart)= 0.00050507 RMS(Int)= 0.00015737 Iteration 2 RMS(Cart)= 0.00011576 RMS(Int)= 0.00017070 Iteration 3 RMS(Cart)= 0.00002653 RMS(Int)= 0.00017713 Iteration 4 RMS(Cart)= 0.00000608 RMS(Int)= 0.00017875 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00017913 Iteration 6 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62784 -0.00509 0.03567 -0.08167 -0.04588 2.58196 R2 2.68993 -0.04631 0.02601 -0.17092 -0.14462 2.54531 R3 2.01517 0.00756 0.00096 0.01241 0.01337 2.02853 R4 4.15740 -0.01528 0.00000 0.00000 0.00000 4.15740 R5 2.02349 -0.00353 -0.00021 -0.00660 -0.00681 2.01669 R6 1.95643 0.02196 0.00929 0.02835 0.03852 1.99495 R7 2.62729 -0.00452 0.03575 -0.08043 -0.04451 2.58278 R8 4.14620 -0.01538 0.00000 0.00000 0.00000 4.14620 R9 2.02358 -0.00358 -0.00022 -0.00668 -0.00690 2.01668 R10 1.95617 0.02197 0.00934 0.02841 0.03869 1.99486 R11 2.01512 0.00755 0.00096 0.01238 0.01334 2.02847 R12 2.03880 -0.00137 0.01082 -0.02075 -0.00993 2.02887 R13 2.03076 0.00178 0.01194 -0.01576 -0.00382 2.02694 R14 2.84979 -0.05391 0.00422 -0.12959 -0.12566 2.72413 R15 3.67083 0.01902 -0.01425 0.15417 0.14223 3.81306 R16 2.03856 -0.00130 0.01085 -0.02064 -0.00979 2.02877 R17 2.03079 0.00181 0.01194 -0.01570 -0.00376 2.02703 R18 3.67151 0.01920 -0.01382 0.15471 0.14312 3.81462 A1 2.22700 -0.02602 -0.04390 -0.04258 -0.08755 2.13945 A2 2.01416 0.01971 0.02398 0.04205 0.06643 2.08059 A3 2.03842 0.00620 0.02059 -0.00249 0.01872 2.05714 A4 2.17525 -0.01294 -0.01111 -0.03254 -0.04409 2.13117 A5 1.93188 0.02931 0.02246 0.07630 0.09564 2.02752 A6 2.17330 -0.01682 -0.01084 -0.05130 -0.06204 2.11126 A7 2.17548 -0.01288 -0.01114 -0.03250 -0.04416 2.13132 A8 1.93002 0.02928 0.02274 0.07602 0.09574 2.02575 A9 2.17469 -0.01688 -0.01104 -0.05152 -0.06255 2.11215 A10 2.22544 -0.02586 -0.04368 -0.04233 -0.08703 2.13841 A11 2.03926 0.00608 0.02047 -0.00280 0.01826 2.05752 A12 2.01491 0.01967 0.02387 0.04209 0.06635 2.08126 A13 1.91781 0.00035 -0.00546 0.03838 0.02735 1.94516 A14 2.05956 0.00282 -0.01916 0.04266 0.01948 2.07904 A15 1.60206 -0.00223 0.01698 -0.06923 -0.05110 1.55095 A16 1.82607 0.02166 0.01308 0.09425 0.10165 1.92773 A17 2.36031 -0.00903 0.01645 -0.08327 -0.06574 2.29457 A18 1.71251 -0.01653 -0.03083 -0.03162 -0.05842 1.65409 A19 2.05784 0.00296 -0.01894 0.04274 0.01971 2.07755 A20 1.82267 0.02197 0.01354 0.09518 0.10308 1.92575 A21 1.70968 -0.01668 -0.03238 -0.02957 -0.05793 1.65175 A22 1.91887 0.00027 -0.00559 0.03800 0.02673 1.94560 A23 1.60327 -0.00223 0.01763 -0.07029 -0.05138 1.55189 A24 2.36585 -0.00913 0.01647 -0.08392 -0.06641 2.29944 A25 1.56275 -0.02454 0.00441 -0.08638 -0.08010 1.48265 A26 1.56950 -0.02452 0.00464 -0.08645 -0.07999 1.48951 D1 -3.04139 -0.00292 -0.01406 -0.00045 -0.01611 -3.05750 D2 0.17693 0.00398 -0.02481 0.10617 0.07984 0.25677 D3 0.00535 -0.00372 -0.00084 -0.03965 -0.04138 -0.03603 D4 -3.05952 0.00318 -0.01159 0.06698 0.05458 -3.00495 D5 -0.00025 0.00005 0.00015 0.00019 0.00030 0.00005 D6 3.04586 -0.00019 0.01350 -0.03776 -0.02268 3.02318 D7 -3.04585 0.00026 -0.01327 0.03781 0.02290 -3.02295 D8 0.00026 0.00001 0.00008 -0.00014 -0.00008 0.00018 D9 -1.56655 -0.01147 -0.01970 -0.08754 -0.10895 -1.67550 D10 1.65166 -0.00478 -0.03043 0.01795 -0.01501 1.63665 D11 3.04181 0.00300 0.01383 0.00178 0.01716 3.05897 D12 -0.00544 0.00384 0.00069 0.04130 0.04283 0.03739 D13 -0.17984 -0.00394 0.02504 -0.10653 -0.08005 -0.25988 D14 3.05610 -0.00310 0.01189 -0.06700 -0.05438 3.00172 D15 1.57130 0.01147 0.02042 0.08638 0.10841 1.67970 D16 -1.65031 0.00476 0.03162 -0.02082 0.01326 -1.63705 D17 0.00167 0.00000 -0.00010 0.00064 0.00049 0.00216 D18 2.13677 0.01959 -0.00922 0.15254 0.14680 2.28357 D19 -1.68048 0.01113 -0.00189 0.08908 0.08850 -1.59198 D20 -2.13586 -0.01954 0.00938 -0.15213 -0.14626 -2.28212 D21 -0.00077 0.00005 0.00026 -0.00023 0.00005 -0.00071 D22 2.46517 -0.00841 0.00760 -0.06368 -0.05825 2.40692 D23 1.68433 -0.01110 0.00151 -0.08778 -0.08765 1.59667 D24 -2.46376 0.00849 -0.00762 0.06412 0.05866 -2.40510 D25 0.00218 0.00002 -0.00028 0.00066 0.00036 0.00253 D26 -2.09823 -0.00089 0.00189 -0.01198 -0.00958 -2.10781 D27 0.01325 -0.00880 0.02989 -0.08834 -0.06032 -0.04707 D28 2.11466 -0.00148 0.02288 -0.03933 -0.01848 2.09619 D29 -2.12328 0.00153 -0.02185 0.03822 0.01839 -2.10488 D30 2.09147 0.00081 -0.00089 0.01055 0.00912 2.10059 D31 -0.02672 0.00912 -0.03041 0.09144 0.06280 0.03608 Item Value Threshold Converged? Maximum Force 0.054794 0.000450 NO RMS Force 0.014910 0.000300 NO Maximum Displacement 0.300052 0.001800 NO RMS Displacement 0.090450 0.001200 NO Predicted change in Energy=-4.119765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251070 0.623326 0.426984 2 6 0 1.080921 0.323230 0.376369 3 6 0 0.122653 2.972740 0.379964 4 6 0 -0.709684 1.889763 0.428755 5 6 0 1.837393 1.335059 -1.424728 6 1 0 2.896354 1.165948 -1.372913 7 1 0 1.389072 0.773796 -2.221271 8 6 0 1.342213 2.688889 -1.421720 9 1 0 2.043510 3.500089 -1.369710 10 1 0 0.637182 2.829738 -2.217761 11 1 0 -0.248436 3.970667 0.307091 12 1 0 1.433558 -0.681066 0.299417 13 1 0 1.141052 2.784672 0.584559 14 1 0 1.745291 1.118161 0.579251 15 1 0 -1.770213 2.039790 0.358063 16 1 0 -0.970012 -0.170533 0.354787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366316 0.000000 3 C 2.379417 2.817481 0.000000 4 C 1.346919 2.379714 1.366750 0.000000 5 C 2.880465 2.200000 2.979806 3.198546 0.000000 6 H 3.666108 2.658187 3.745730 4.095537 1.073630 7 H 3.118647 2.654374 3.633950 3.559887 1.072609 8 C 3.197313 2.982908 2.194075 2.876307 1.441550 9 H 4.094994 3.750708 2.651254 3.661654 2.175515 10 H 3.556954 3.634419 2.652049 3.114747 2.074481 11 H 3.349488 3.882755 1.067180 2.134880 3.781045 12 H 2.134405 1.067185 3.882687 3.349534 2.683378 13 H 2.575703 2.470962 1.055636 2.061640 2.573616 14 H 2.062402 1.055682 2.472274 2.577775 2.017785 15 H 2.078200 3.328044 2.110406 1.073418 4.085316 16 H 1.073453 2.109643 3.327870 2.077994 3.648973 6 7 8 9 10 6 H 0.000000 7 H 1.773526 0.000000 8 C 2.176485 2.075827 0.000000 9 H 2.485070 2.930208 1.073577 0.000000 10 H 2.930158 2.189120 1.072656 1.773787 0.000000 11 H 4.536360 4.392497 2.676173 2.878562 2.908765 12 H 2.889276 2.910751 3.785136 4.543136 4.392737 13 H 3.087563 3.460898 2.018612 2.268352 2.847616 14 H 2.266754 2.844011 2.575567 3.092081 3.461312 15 H 5.053387 4.270455 3.643646 4.434203 3.613093 16 H 4.440711 3.618440 4.083951 5.052591 4.266462 11 12 13 14 15 11 H 0.000000 12 H 4.946491 0.000000 13 H 1.847769 3.489728 0.000000 14 H 3.490818 1.847350 1.772679 0.000000 15 H 2.459001 4.203646 3.013571 3.641029 0.000000 16 H 4.203865 2.457816 3.639041 3.013965 2.350715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343252 0.669776 0.259393 2 6 0 -0.449173 1.408755 -0.462653 3 6 0 -0.438971 -1.408707 -0.464355 4 6 0 -1.338814 -0.677136 0.258896 5 6 0 1.535944 0.723620 0.193015 6 1 0 2.203999 1.245573 -0.465734 7 1 0 1.600371 1.099589 1.195505 8 6 0 1.536487 -0.717929 0.194700 9 1 0 2.206876 -1.239492 -0.461896 10 1 0 1.601961 -1.089528 1.198800 11 1 0 -0.393270 -2.473138 -0.402946 12 1 0 -0.410586 2.473321 -0.398666 13 1 0 0.094687 -0.883353 -1.208383 14 1 0 0.091340 0.889322 -1.205956 15 1 0 -2.000462 -1.181640 0.937074 16 1 0 -2.008241 1.169062 0.938220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6279521 3.5128865 2.2859894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7869832067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000019 0.003020 0.002517 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724014. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.562851259 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0012 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 0.000654576 -0.041970439 0.000746642 2 6 0.007139942 0.014418170 -0.028358941 3 6 0.014486731 -0.006678369 -0.028465696 4 6 -0.026130447 0.032841254 0.000893126 5 6 -0.016661145 0.034589731 -0.028976938 6 1 0.000648083 -0.002049720 0.015630900 7 1 -0.004001190 -0.013325750 0.008519710 8 6 0.009709878 -0.037288840 -0.029244497 9 1 -0.000822355 0.002039247 0.015568900 10 1 -0.011714077 0.007771079 0.008629817 11 1 0.003012414 0.003089877 0.002661837 12 1 0.004288610 -0.000459789 0.002573711 13 1 0.005301649 0.016521954 0.029867496 14 1 0.014581367 -0.009326527 0.029798660 15 1 -0.001035143 0.002105063 0.000057286 16 1 0.000541109 -0.002276940 0.000097986 ------------------------------------------------------------------- Cartesian Forces: Max 0.041970439 RMS 0.016945533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043379071 RMS 0.009072196 Search for a local minimum. Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.14D-02 DEPred=-4.12D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6923D+00 Trust test= 1.01D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00441 0.00448 0.00470 0.00487 Eigenvalues --- 0.00509 0.00571 0.02524 0.02891 0.04166 Eigenvalues --- 0.04314 0.06146 0.06583 0.06790 0.07492 Eigenvalues --- 0.10303 0.10374 0.12481 0.12641 0.13790 Eigenvalues --- 0.15507 0.15845 0.15880 0.15916 0.19346 Eigenvalues --- 0.20742 0.26486 0.28520 0.30127 0.31419 Eigenvalues --- 0.31582 0.31582 0.31594 0.34697 0.35983 Eigenvalues --- 0.37170 0.37230 0.37230 0.37248 0.47846 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58327785D-02 EMin= 3.50680824D-03 Quartic linear search produced a step of 0.29781. Iteration 1 RMS(Cart)= 0.08387230 RMS(Int)= 0.00889689 Iteration 2 RMS(Cart)= 0.01003974 RMS(Int)= 0.00351390 Iteration 3 RMS(Cart)= 0.00006482 RMS(Int)= 0.00351362 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00351362 Iteration 1 RMS(Cart)= 0.00054555 RMS(Int)= 0.00016209 Iteration 2 RMS(Cart)= 0.00012067 RMS(Int)= 0.00017549 Iteration 3 RMS(Cart)= 0.00002669 RMS(Int)= 0.00018172 Iteration 4 RMS(Cart)= 0.00000590 RMS(Int)= 0.00018323 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00018357 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58196 0.01246 -0.01366 0.04141 0.02796 2.60992 R2 2.54531 0.04338 -0.04307 0.14275 0.10018 2.64549 R3 2.02853 0.00131 0.00398 0.00471 0.00869 2.03722 R4 4.15740 -0.01365 0.00000 0.00000 0.00000 4.15740 R5 2.01669 0.00166 -0.00203 0.00410 0.00207 2.01876 R6 1.99495 0.00371 0.01147 0.01112 0.02312 2.01807 R7 2.58278 0.01226 -0.01325 0.04088 0.02792 2.61070 R8 4.14620 -0.01362 0.00000 0.00000 0.00000 4.14620 R9 2.01668 0.00166 -0.00205 0.00408 0.00202 2.01870 R10 1.99486 0.00372 0.01152 0.01120 0.02328 2.01815 R11 2.02847 0.00131 0.00397 0.00470 0.00867 2.03714 R12 2.02887 0.00172 -0.00296 0.00460 0.00164 2.03051 R13 2.02694 0.00232 -0.00114 0.00697 0.00583 2.03277 R14 2.72413 -0.02175 -0.03742 -0.09585 -0.13377 2.59036 R15 3.81306 0.01617 0.04236 0.20102 0.24574 4.05880 R16 2.02877 0.00176 -0.00292 0.00475 0.00183 2.03060 R17 2.02703 0.00232 -0.00112 0.00697 0.00585 2.03287 R18 3.81462 0.01619 0.04262 0.20155 0.24648 4.06110 A1 2.13945 -0.00939 -0.02607 -0.02539 -0.04839 2.09106 A2 2.08059 0.00277 0.01978 0.00095 0.01912 2.09971 A3 2.05714 0.00625 0.00557 0.02448 0.02855 2.08568 A4 2.13117 0.00125 -0.01313 0.00246 -0.01234 2.11883 A5 2.02752 0.00689 0.02848 0.04410 0.07406 2.10158 A6 2.11126 -0.00837 -0.01848 -0.04811 -0.06783 2.04343 A7 2.13132 0.00123 -0.01315 0.00211 -0.01280 2.11852 A8 2.02575 0.00700 0.02851 0.04486 0.07495 2.10071 A9 2.11215 -0.00845 -0.01863 -0.04865 -0.06858 2.04356 A10 2.13841 -0.00928 -0.02592 -0.02476 -0.04752 2.09089 A11 2.05752 0.00621 0.00544 0.02422 0.02811 2.08563 A12 2.08126 0.00270 0.01976 0.00055 0.01865 2.09991 A13 1.94516 0.00143 0.00814 0.01951 0.01278 1.95794 A14 2.07904 -0.00003 0.00580 0.02004 0.01861 2.09764 A15 1.55095 -0.00828 -0.01522 -0.09261 -0.11018 1.44077 A16 1.92773 0.00958 0.03027 0.08164 0.10810 2.03583 A17 2.29457 -0.01038 -0.01958 -0.08947 -0.10955 2.18502 A18 1.65409 0.00374 -0.01740 0.02671 0.01284 1.66694 A19 2.07755 0.00010 0.00587 0.02094 0.01949 2.09703 A20 1.92575 0.00970 0.03070 0.08286 0.10978 2.03553 A21 1.65175 0.00366 -0.01725 0.02684 0.01323 1.66498 A22 1.94560 0.00136 0.00796 0.01887 0.01162 1.95722 A23 1.55189 -0.00826 -0.01530 -0.09285 -0.11058 1.44131 A24 2.29944 -0.01041 -0.01978 -0.09006 -0.11049 2.18895 A25 1.48265 -0.01604 -0.02386 -0.09921 -0.11920 1.36345 A26 1.48951 -0.01609 -0.02382 -0.09927 -0.11921 1.37030 D1 -3.05750 0.00367 -0.00480 -0.00395 -0.00986 -3.06735 D2 0.25677 0.00591 0.02378 0.01065 0.03365 0.29042 D3 -0.03603 0.00051 -0.01232 -0.00195 -0.01476 -0.05078 D4 -3.00495 0.00274 0.01625 0.01265 0.02875 -2.97620 D5 0.00005 0.00001 0.00009 -0.00007 0.00001 0.00006 D6 3.02318 -0.00334 -0.00675 0.00017 -0.00577 3.01741 D7 -3.02295 0.00334 0.00682 -0.00057 0.00543 -3.01752 D8 0.00018 -0.00001 -0.00002 -0.00033 -0.00035 -0.00017 D9 -1.67550 0.00651 -0.03245 0.07424 0.04046 -1.63504 D10 1.63665 0.00772 -0.00447 0.08341 0.07701 1.71366 D11 3.05897 -0.00364 0.00511 0.00430 0.01056 3.06953 D12 0.03739 -0.00046 0.01275 0.00255 0.01582 0.05321 D13 -0.25988 -0.00592 -0.02384 -0.01101 -0.03409 -0.29397 D14 3.00172 -0.00273 -0.01619 -0.01277 -0.02883 2.97289 D15 1.67970 -0.00653 0.03228 -0.07457 -0.04084 1.63886 D16 -1.63705 -0.00774 0.00395 -0.08429 -0.07832 -1.71537 D17 0.00216 0.00000 0.00015 0.00023 0.00033 0.00249 D18 2.28357 0.01232 0.04372 0.13584 0.18244 2.46601 D19 -1.59198 0.00743 0.02636 0.08986 0.11895 -1.47303 D20 -2.28212 -0.01227 -0.04356 -0.13516 -0.18167 -2.46379 D21 -0.00071 0.00005 0.00002 0.00045 0.00044 -0.00027 D22 2.40692 -0.00484 -0.01735 -0.04553 -0.06305 2.34387 D23 1.59667 -0.00743 -0.02610 -0.08929 -0.11813 1.47855 D24 -2.40510 0.00490 0.01747 0.04632 0.06398 -2.34112 D25 0.00253 0.00001 0.00011 0.00034 0.00049 0.00302 D26 -2.10781 0.00324 -0.00285 0.00974 0.00221 -2.10560 D27 -0.04707 -0.00761 -0.01796 -0.09472 -0.10474 -0.15181 D28 2.09619 0.00388 -0.00550 -0.00318 -0.00934 2.08684 D29 -2.10488 -0.00381 0.00548 0.00340 0.00956 -2.09533 D30 2.10059 -0.00331 0.00272 -0.01060 -0.00306 2.09753 D31 0.03608 0.00783 0.01870 0.09715 0.10759 0.14367 Item Value Threshold Converged? Maximum Force 0.044037 0.000450 NO RMS Force 0.008829 0.000300 NO Maximum Displacement 0.249563 0.001800 NO RMS Displacement 0.089020 0.001200 NO Predicted change in Energy=-2.768045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.240155 0.599104 0.362313 2 6 0 1.119951 0.360810 0.390489 3 6 0 0.177420 2.968773 0.393919 4 6 0 -0.716202 1.915610 0.364076 5 6 0 1.779226 1.351329 -1.459979 6 1 0 2.830816 1.160697 -1.348772 7 1 0 1.313278 0.668556 -2.148334 8 6 0 1.308034 2.638556 -1.457198 9 1 0 1.988986 3.462329 -1.346056 10 1 0 0.510584 2.861549 -2.143917 11 1 0 -0.154683 3.982097 0.330358 12 1 0 1.512915 -0.630225 0.322285 13 1 0 1.192949 2.807025 0.682138 14 1 0 1.798459 1.134197 0.676758 15 1 0 -1.769417 2.099388 0.226000 16 1 0 -0.932378 -0.215528 0.223056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381111 0.000000 3 C 2.406387 2.773057 0.000000 4 C 1.399933 2.406151 1.381522 0.000000 5 C 2.822142 2.200000 2.935787 3.142093 0.000000 6 H 3.560065 2.567471 3.653303 4.010621 1.074499 7 H 2.953189 2.564704 3.611679 3.462100 1.075695 8 C 3.141158 2.938953 2.194075 2.817307 1.370761 9 H 4.010692 3.659266 2.559860 3.554565 2.124453 10 H 3.458823 3.612235 2.561856 2.947852 2.087580 11 H 3.384224 3.839535 1.068250 2.141684 3.723742 12 H 2.141519 1.068280 3.839461 3.384078 2.678421 13 H 2.651601 2.464620 1.067957 2.130878 2.655454 14 H 2.130996 1.067918 2.464434 2.651772 2.147827 15 H 2.146643 3.376115 2.138738 1.078007 3.999373 16 H 1.078050 2.138284 3.376480 2.146711 3.555340 6 7 8 9 10 6 H 0.000000 7 H 1.784495 0.000000 8 C 2.124780 2.087726 0.000000 9 H 2.450755 2.984192 1.074546 0.000000 10 H 2.984733 2.335285 1.075749 1.784150 0.000000 11 H 4.437678 4.390715 2.672077 2.770531 2.796470 12 H 2.781492 2.798329 3.727394 4.445111 4.390821 13 H 3.085061 3.549521 2.149043 2.275230 2.907780 14 H 2.273596 2.904026 2.656573 3.090029 3.549447 15 H 4.952090 4.145811 3.548881 4.295877 3.375767 16 H 4.304215 3.383499 3.998561 4.952082 4.141631 11 12 13 14 15 11 H 0.000000 12 H 4.904535 0.000000 13 H 1.822267 3.470815 0.000000 14 H 3.470633 1.822188 1.779051 0.000000 15 H 2.482509 4.270100 3.079679 3.723508 0.000000 16 H 4.270407 2.482192 3.723385 3.079785 2.461600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310979 0.695022 0.300417 2 6 0 -0.438419 1.386163 -0.517159 3 6 0 -0.425022 -1.386861 -0.519059 4 6 0 -1.304416 -0.704896 0.299594 5 6 0 1.510272 0.689879 0.229694 6 1 0 2.123816 1.229897 -0.467797 7 1 0 1.464271 1.173610 1.189386 8 6 0 1.511970 -0.680879 0.231683 9 1 0 2.128834 -1.220848 -0.462985 10 1 0 1.467416 -1.161671 1.192979 11 1 0 -0.352777 -2.452338 -0.492642 12 1 0 -0.374661 2.452146 -0.488208 13 1 0 0.053089 -0.887059 -1.332779 14 1 0 0.047269 0.891981 -1.329772 15 1 0 -1.903016 -1.238929 1.019723 16 1 0 -1.914684 1.222643 1.021075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528559 3.5938623 2.3720944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1663337923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.40D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000149 -0.000533 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724182. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.588609516 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0018 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 0.009622561 0.001481228 0.006578074 2 6 -0.010825566 0.008337511 -0.018385320 3 6 -0.003253344 -0.013545265 -0.018218982 4 6 0.008391067 0.005102808 0.006700077 5 6 0.004078293 -0.009165459 -0.024466275 6 1 -0.000158314 -0.000203982 0.009517461 7 1 -0.002157759 -0.003546650 0.007640836 8 6 -0.002606459 0.009847131 -0.024499370 9 1 -0.000209966 0.000017295 0.009473659 10 1 -0.003928851 0.001268136 0.007676349 11 1 -0.000453783 0.002965142 0.000697097 12 1 0.001529669 -0.002549610 0.000714865 13 1 -0.006956395 0.007677747 0.018195919 14 1 -0.000439266 -0.010390078 0.018276516 15 1 0.003993916 0.000484569 0.000037206 16 1 0.003374195 0.002219477 0.000061886 ------------------------------------------------------------------- Cartesian Forces: Max 0.024499370 RMS 0.009125637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014987107 RMS 0.004717564 Search for a local minimum. Step number 5 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.58D-02 DEPred=-2.77D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-01 DXNew= 1.4270D+00 1.9602D+00 Trust test= 9.31D-01 RLast= 6.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00441 0.00451 0.00475 0.00500 Eigenvalues --- 0.00532 0.00568 0.02443 0.02700 0.03254 Eigenvalues --- 0.03758 0.05935 0.06322 0.07286 0.07527 Eigenvalues --- 0.11152 0.11266 0.12881 0.12938 0.13791 Eigenvalues --- 0.15575 0.15844 0.15849 0.15900 0.20008 Eigenvalues --- 0.20537 0.28273 0.28424 0.31370 0.31539 Eigenvalues --- 0.31582 0.31582 0.33529 0.35307 0.36989 Eigenvalues --- 0.37210 0.37230 0.37230 0.40362 0.47583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08419732D-02 EMin= 3.43652719D-03 Quartic linear search produced a step of 0.33354. Iteration 1 RMS(Cart)= 0.07353338 RMS(Int)= 0.01130084 Iteration 2 RMS(Cart)= 0.01127223 RMS(Int)= 0.00442040 Iteration 3 RMS(Cart)= 0.00018696 RMS(Int)= 0.00441816 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00441816 Iteration 1 RMS(Cart)= 0.00033752 RMS(Int)= 0.00009661 Iteration 2 RMS(Cart)= 0.00007159 RMS(Int)= 0.00010437 Iteration 3 RMS(Cart)= 0.00001519 RMS(Int)= 0.00010782 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00010862 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00010880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60992 -0.01240 0.00932 -0.04535 -0.03565 2.57427 R2 2.64549 -0.00028 0.03341 0.01369 0.04787 2.69336 R3 2.03722 -0.00385 0.00290 -0.00988 -0.00699 2.03023 R4 4.15740 -0.00290 0.00000 0.00000 0.00000 4.15740 R5 2.01876 0.00288 0.00069 0.00911 0.00980 2.02856 R6 2.01807 -0.00526 0.00771 -0.01499 -0.00727 2.01080 R7 2.61070 -0.01259 0.00931 -0.04594 -0.03622 2.57447 R8 4.14620 -0.00274 0.00000 0.00000 0.00000 4.14620 R9 2.01870 0.00291 0.00067 0.00920 0.00987 2.02857 R10 2.01815 -0.00521 0.00777 -0.01470 -0.00692 2.01123 R11 2.03714 -0.00382 0.00289 -0.00981 -0.00691 2.03023 R12 2.03051 0.00087 0.00055 0.00117 0.00172 2.03223 R13 2.03277 -0.00170 0.00195 -0.00728 -0.00533 2.02743 R14 2.59036 0.01499 -0.04462 0.04349 -0.00189 2.58847 R15 4.05880 0.00994 0.08196 0.12977 0.21314 4.27194 R16 2.03060 0.00086 0.00061 0.00117 0.00179 2.03238 R17 2.03287 -0.00172 0.00195 -0.00735 -0.00540 2.02747 R18 4.06110 0.00990 0.08221 0.12854 0.21201 4.27311 A1 2.09106 0.00659 -0.01614 0.03777 0.01560 2.10666 A2 2.09971 -0.00438 0.00638 -0.03026 -0.02411 2.07560 A3 2.08568 -0.00257 0.00952 -0.02060 -0.01128 2.07440 A4 2.11883 0.00236 -0.00411 0.00101 -0.00753 2.11130 A5 2.10158 -0.00374 0.02470 -0.02199 -0.00820 2.09338 A6 2.04343 0.00046 -0.02262 -0.01588 -0.04254 2.00090 A7 2.11852 0.00236 -0.00427 0.00072 -0.00787 2.11065 A8 2.10071 -0.00372 0.02500 -0.02174 -0.00755 2.09316 A9 2.04356 0.00043 -0.02288 -0.01646 -0.04327 2.00029 A10 2.09089 0.00654 -0.01585 0.03763 0.01574 2.10662 A11 2.08563 -0.00252 0.00938 -0.02047 -0.01139 2.07423 A12 2.09991 -0.00439 0.00622 -0.03044 -0.02450 2.07541 A13 1.95794 0.00131 0.00426 0.02695 0.01541 1.97335 A14 2.09764 0.00166 0.00621 0.02398 0.02685 2.12449 A15 1.44077 -0.00487 -0.03675 -0.08513 -0.12276 1.31801 A16 2.03583 0.00168 0.03605 0.02478 0.05501 2.09084 A17 2.18502 -0.00529 -0.03654 -0.08541 -0.12002 2.06500 A18 1.66694 0.00266 0.00428 0.04719 0.05153 1.71847 A19 2.09703 0.00171 0.00650 0.02483 0.02787 2.12490 A20 2.03553 0.00164 0.03661 0.02442 0.05515 2.09068 A21 1.66498 0.00263 0.00441 0.04646 0.05097 1.71595 A22 1.95722 0.00133 0.00388 0.02742 0.01529 1.97251 A23 1.44131 -0.00481 -0.03688 -0.08418 -0.12198 1.31933 A24 2.18895 -0.00530 -0.03685 -0.08612 -0.12102 2.06793 A25 1.36345 -0.00515 -0.03976 -0.05626 -0.09473 1.26872 A26 1.37030 -0.00524 -0.03976 -0.05686 -0.09535 1.27495 D1 -3.06735 0.00262 -0.00329 0.06904 0.06525 -3.00210 D2 0.29042 0.00760 0.01122 0.27440 0.28413 0.57455 D3 -0.05078 -0.00089 -0.00492 -0.05343 -0.05789 -0.10868 D4 -2.97620 0.00409 0.00959 0.15193 0.16099 -2.81521 D5 0.00006 0.00003 0.00000 0.00068 0.00063 0.00069 D6 3.01741 -0.00363 -0.00192 -0.12307 -0.12498 2.89243 D7 -3.01752 0.00365 0.00181 0.12290 0.12462 -2.89290 D8 -0.00017 -0.00001 -0.00012 -0.00085 -0.00100 -0.00116 D9 -1.63504 -0.00098 0.01349 -0.18785 -0.17097 -1.80601 D10 1.71366 0.00353 0.02568 0.00680 0.03082 1.74448 D11 3.06953 -0.00265 0.00352 -0.07222 -0.06817 3.00136 D12 0.05321 0.00090 0.00528 0.05179 0.05658 0.10978 D13 -0.29397 -0.00761 -0.01137 -0.27542 -0.28537 -0.57935 D14 2.97289 -0.00406 -0.00962 -0.15142 -0.16063 2.81227 D15 1.63886 0.00098 -0.01362 0.18987 0.17291 1.81178 D16 -1.71537 -0.00350 -0.02612 -0.00267 -0.02717 -1.74253 D17 0.00249 0.00001 0.00011 -0.00052 -0.00044 0.00206 D18 2.46601 0.00768 0.06085 0.12742 0.19115 2.65716 D19 -1.47303 0.00400 0.03967 0.06922 0.11103 -1.36200 D20 -2.46379 -0.00765 -0.06059 -0.12743 -0.19091 -2.65470 D21 -0.00027 0.00002 0.00015 0.00051 0.00067 0.00040 D22 2.34387 -0.00366 -0.02103 -0.05769 -0.07944 2.26443 D23 1.47855 -0.00402 -0.03940 -0.07093 -0.11247 1.36608 D24 -2.34112 0.00364 0.02134 0.05701 0.07911 -2.26201 D25 0.00302 -0.00004 0.00016 -0.00118 -0.00100 0.00202 D26 -2.10560 -0.00153 0.00074 -0.04017 -0.04996 -2.15556 D27 -0.15181 -0.00412 -0.03493 -0.07942 -0.10675 -0.25856 D28 2.08684 -0.00278 -0.00312 -0.05677 -0.06595 2.02089 D29 -2.09533 0.00288 0.00319 0.06193 0.07118 -2.02415 D30 2.09753 0.00157 -0.00102 0.04423 0.05380 2.15133 D31 0.14367 0.00414 0.03588 0.08306 0.11124 0.25491 Item Value Threshold Converged? Maximum Force 0.014834 0.000450 NO RMS Force 0.004752 0.000300 NO Maximum Displacement 0.270141 0.001800 NO RMS Displacement 0.081348 0.001200 NO Predicted change in Energy=-1.755036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216795 0.593356 0.429236 2 6 0 1.115723 0.335782 0.311909 3 6 0 0.157974 2.984288 0.314916 4 6 0 -0.701496 1.933668 0.431170 5 6 0 1.807198 1.362821 -1.506621 6 1 0 2.833068 1.134326 -1.278829 7 1 0 1.341961 0.627085 -2.133760 8 6 0 1.338253 2.649802 -1.504155 9 1 0 1.977075 3.484439 -1.276188 10 1 0 0.507719 2.915642 -2.129166 11 1 0 -0.208253 3.985272 0.187406 12 1 0 1.475081 -0.667395 0.182169 13 1 0 1.135124 2.919605 0.731716 14 1 0 1.825741 1.011283 0.726417 15 1 0 -1.752901 2.104807 0.291581 16 1 0 -0.915691 -0.210514 0.289336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362246 0.000000 3 C 2.422825 2.816359 0.000000 4 C 1.425264 2.422757 1.362353 0.000000 5 C 2.904508 2.200000 2.943994 3.220940 0.000000 6 H 3.537202 2.473337 3.621949 4.007018 1.075410 7 H 2.999968 2.473325 3.599201 3.530120 1.072872 8 C 3.222600 2.949966 2.194074 2.901536 1.369758 9 H 4.009975 3.630154 2.467974 3.534785 2.140846 10 H 3.530348 3.603359 2.469933 2.996964 2.118363 11 H 3.400537 3.884224 1.073476 2.124097 3.716050 12 H 2.124377 1.073468 3.884222 3.400738 2.661595 13 H 2.707510 2.617777 1.064297 2.106080 2.808098 14 H 2.105928 1.064069 2.616015 2.706454 2.260615 15 H 2.159411 3.370292 2.103681 1.074349 4.056893 16 H 1.074353 2.103708 3.370485 2.159517 3.621459 6 7 8 9 10 6 H 0.000000 7 H 1.792093 0.000000 8 C 2.140540 2.118443 0.000000 9 H 2.501152 3.050126 1.075491 0.000000 10 H 3.050149 2.435873 1.072892 1.791678 0.000000 11 H 4.418979 4.366737 2.652648 2.677424 2.650137 12 H 2.687906 2.656487 3.723736 4.429055 4.372209 13 H 3.180020 3.675511 2.261233 2.249355 2.928873 14 H 2.247411 2.926134 2.810310 3.185880 3.676700 15 H 4.943595 4.200490 3.616203 4.274811 3.409967 16 H 4.280295 3.416132 4.059345 4.946881 4.200964 11 12 13 14 15 11 H 0.000000 12 H 4.947823 0.000000 13 H 1.799051 3.644741 0.000000 14 H 3.643114 1.799201 2.029452 0.000000 15 H 2.435762 4.256400 3.032870 3.767168 0.000000 16 H 4.256228 2.436394 3.768180 3.033030 2.462039 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354875 0.703596 0.248505 2 6 0 -0.420049 1.407042 -0.449333 3 6 0 -0.397355 -1.409226 -0.450937 4 6 0 -1.343681 -0.721624 0.247401 5 6 0 1.549505 0.693768 0.223047 6 1 0 2.047254 1.261730 -0.542572 7 1 0 1.458305 1.226867 1.149622 8 6 0 1.557400 -0.675968 0.223771 9 1 0 2.063153 -1.239370 -0.540083 10 1 0 1.471962 -1.208967 1.150975 11 1 0 -0.305139 -2.474304 -0.353705 12 1 0 -0.344453 2.473362 -0.351456 13 1 0 -0.018002 -1.012957 -1.362963 14 1 0 -0.031877 1.016444 -1.359828 15 1 0 -1.933375 -1.245145 0.977067 16 1 0 -1.953509 1.216811 0.978218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5406689 3.5359386 2.2876623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9844453374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000084 -0.000177 -0.001569 Ang= -0.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724089. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599301828 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0018 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 -0.007915818 0.017433715 -0.006249257 2 6 0.003849447 -0.001577796 0.007148093 3 6 0.001939660 0.003923826 0.007452516 4 6 0.004904978 -0.018549512 -0.006435420 5 6 0.000296959 -0.004549745 -0.010927353 6 1 -0.001129314 0.003784853 0.002786874 7 1 -0.002021726 0.001504679 0.000885030 8 6 -0.002782711 0.003591014 -0.010758562 9 1 0.001619887 -0.003723278 0.002799487 10 1 -0.000570613 -0.002504445 0.000808122 11 1 -0.001104983 -0.000058063 -0.000263565 12 1 -0.000878962 -0.000620449 -0.000375220 13 1 0.002406894 0.001709725 0.006026396 14 1 0.003036969 0.000230458 0.006178705 15 1 -0.000151470 -0.002175965 0.000461473 16 1 -0.001499198 0.001580984 0.000462681 ------------------------------------------------------------------- Cartesian Forces: Max 0.018549512 RMS 0.005404426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018638940 RMS 0.003271458 Search for a local minimum. Step number 6 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.07D-02 DEPred=-1.76D-02 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-01 DXNew= 2.4000D+00 2.4415D+00 Trust test= 6.09D-01 RLast= 8.14D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00442 0.00518 0.00566 0.00704 Eigenvalues --- 0.00767 0.01378 0.02548 0.02556 0.02620 Eigenvalues --- 0.03898 0.06097 0.06286 0.07040 0.07928 Eigenvalues --- 0.11639 0.11855 0.13114 0.13149 0.13419 Eigenvalues --- 0.14926 0.15483 0.15641 0.15651 0.19485 Eigenvalues --- 0.19930 0.28081 0.28298 0.31443 0.31547 Eigenvalues --- 0.31582 0.31582 0.34071 0.35315 0.37085 Eigenvalues --- 0.37197 0.37230 0.37230 0.39177 0.48159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.06796665D-02 EMin= 3.45891524D-03 Quartic linear search produced a step of -0.05723. Iteration 1 RMS(Cart)= 0.12176908 RMS(Int)= 0.00617705 Iteration 2 RMS(Cart)= 0.00919651 RMS(Int)= 0.00116116 Iteration 3 RMS(Cart)= 0.00003585 RMS(Int)= 0.00116093 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00116093 Iteration 1 RMS(Cart)= 0.00024836 RMS(Int)= 0.00007072 Iteration 2 RMS(Cart)= 0.00005378 RMS(Int)= 0.00007648 Iteration 3 RMS(Cart)= 0.00001164 RMS(Int)= 0.00007910 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00007972 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00007986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57427 0.00284 0.00204 -0.03577 -0.03325 2.54102 R2 2.69336 -0.01864 -0.00274 -0.06430 -0.06618 2.62717 R3 2.03023 -0.00027 0.00040 -0.00660 -0.00620 2.02403 R4 4.15740 -0.00186 0.00000 0.00000 0.00000 4.15740 R5 2.02856 0.00033 -0.00056 0.00754 0.00698 2.03554 R6 2.01080 0.00055 0.00042 -0.00520 -0.00498 2.00582 R7 2.57447 0.00291 0.00207 -0.03576 -0.03324 2.54124 R8 4.14620 -0.00160 0.00000 0.00000 0.00000 4.14620 R9 2.02857 0.00035 -0.00057 0.00765 0.00709 2.03566 R10 2.01123 0.00047 0.00040 -0.00514 -0.00497 2.00626 R11 2.03023 -0.00026 0.00040 -0.00652 -0.00612 2.02410 R12 2.03223 -0.00129 -0.00010 -0.00368 -0.00378 2.02845 R13 2.02743 -0.00067 0.00031 -0.00812 -0.00782 2.01962 R14 2.58847 -0.00022 0.00011 0.01016 0.00941 2.59788 R15 4.27194 0.00877 -0.01220 0.21753 0.20628 4.47823 R16 2.03238 -0.00133 -0.00010 -0.00377 -0.00387 2.02851 R17 2.02747 -0.00065 0.00031 -0.00811 -0.00780 2.01967 R18 4.27311 0.00876 -0.01213 0.21593 0.20471 4.47782 A1 2.10666 0.00156 -0.00089 0.03884 0.03820 2.14487 A2 2.07560 0.00143 0.00138 -0.00282 -0.00204 2.07356 A3 2.07440 -0.00261 0.00065 -0.02598 -0.02580 2.04860 A4 2.11130 -0.00100 0.00043 0.00078 -0.00009 2.11121 A5 2.09338 0.00227 0.00047 0.04448 0.04198 2.13536 A6 2.00090 0.00039 0.00243 -0.00770 -0.00600 1.99489 A7 2.11065 -0.00099 0.00045 0.00071 -0.00004 2.11061 A8 2.09316 0.00231 0.00043 0.04457 0.04203 2.13519 A9 2.00029 0.00036 0.00248 -0.00812 -0.00629 1.99401 A10 2.10662 0.00145 -0.00090 0.03861 0.03791 2.14454 A11 2.07423 -0.00255 0.00065 -0.02560 -0.02542 2.04881 A12 2.07541 0.00148 0.00140 -0.00263 -0.00182 2.07358 A13 1.97335 0.00310 -0.00088 0.03481 0.03061 2.00397 A14 2.12449 -0.00233 -0.00154 -0.00788 -0.01076 2.11373 A15 1.31801 -0.00061 0.00703 -0.08204 -0.07582 1.24219 A16 2.09084 -0.00048 -0.00315 0.03392 0.02823 2.11907 A17 2.06500 0.00063 0.00687 -0.07441 -0.06716 1.99784 A18 1.71847 -0.00089 -0.00295 0.01163 0.00989 1.72836 A19 2.12490 -0.00241 -0.00160 -0.00831 -0.01113 2.11377 A20 2.09068 -0.00053 -0.00316 0.03352 0.02791 2.11859 A21 1.71595 -0.00065 -0.00292 0.01302 0.01127 1.72722 A22 1.97251 0.00319 -0.00087 0.03510 0.03098 2.00349 A23 1.31933 -0.00071 0.00698 -0.08182 -0.07565 1.24368 A24 2.06793 0.00054 0.00693 -0.07471 -0.06738 2.00055 A25 1.26872 -0.00478 0.00542 -0.09625 -0.09118 1.17754 A26 1.27495 -0.00493 0.00546 -0.09709 -0.09197 1.18298 D1 -3.00210 0.00028 -0.00373 -0.00221 -0.00738 -3.00948 D2 0.57455 -0.00423 -0.01626 -0.10038 -0.11859 0.45596 D3 -0.10868 0.00165 0.00331 0.04015 0.04343 -0.06525 D4 -2.81521 -0.00286 -0.00921 -0.05803 -0.06779 -2.88300 D5 0.00069 0.00000 -0.00004 -0.00047 -0.00053 0.00016 D6 2.89243 0.00194 0.00715 0.04624 0.05401 2.94644 D7 -2.89290 -0.00193 -0.00713 -0.04603 -0.05381 -2.94671 D8 -0.00116 0.00001 0.00006 0.00069 0.00073 -0.00044 D9 -1.80601 0.00552 0.00978 0.16142 0.16939 -1.63662 D10 1.74448 0.00165 -0.00176 0.06815 0.06455 1.80903 D11 3.00136 -0.00026 0.00390 0.00556 0.01088 3.01223 D12 0.10978 -0.00163 -0.00324 -0.03796 -0.04119 0.06859 D13 -0.57935 0.00427 0.01633 0.10155 0.11979 -0.45955 D14 2.81227 0.00289 0.00919 0.05803 0.06773 2.87999 D15 1.81178 -0.00571 -0.00990 -0.16224 -0.17037 1.64141 D16 -1.74253 -0.00183 0.00155 -0.07094 -0.06762 -1.81015 D17 0.00206 0.00003 0.00003 0.00096 0.00098 0.00304 D18 2.65716 0.00149 -0.01094 0.15535 0.14480 2.80195 D19 -1.36200 0.00130 -0.00635 0.08952 0.08300 -1.27900 D20 -2.65470 -0.00152 0.01093 -0.15507 -0.14455 -2.79925 D21 0.00040 -0.00006 -0.00004 -0.00069 -0.00073 -0.00033 D22 2.26443 -0.00025 0.00455 -0.06651 -0.06253 2.20190 D23 1.36608 -0.00127 0.00644 -0.08870 -0.08206 1.28401 D24 -2.26201 0.00019 -0.00453 0.06569 0.06175 -2.20026 D25 0.00202 0.00000 0.00006 -0.00014 -0.00004 0.00197 D26 -2.15556 -0.00262 0.00286 -0.00737 -0.00622 -2.16178 D27 -0.25856 0.00056 0.00611 -0.00047 0.00609 -0.25248 D28 2.02089 -0.00040 0.00377 0.00484 0.00781 2.02870 D29 -2.02415 0.00028 -0.00407 -0.00565 -0.00890 -2.03304 D30 2.15133 0.00265 -0.00308 0.00709 0.00575 2.15708 D31 0.25491 -0.00061 -0.00637 0.00022 -0.00660 0.24831 Item Value Threshold Converged? Maximum Force 0.018551 0.000450 NO RMS Force 0.003300 0.000300 NO Maximum Displacement 0.413044 0.001800 NO RMS Displacement 0.126082 0.001200 NO Predicted change in Energy=-7.186270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131959 0.643219 0.310620 2 6 0 1.176368 0.339979 0.377042 3 6 0 0.206897 3.020409 0.379943 4 6 0 -0.604969 1.950518 0.312113 5 6 0 1.717294 1.327151 -1.513167 6 1 0 2.739333 1.108881 -1.268210 7 1 0 1.205579 0.548953 -2.037333 8 6 0 1.246412 2.618728 -1.510038 9 1 0 1.889226 3.442831 -1.265245 10 1 0 0.353180 2.886792 -2.032086 11 1 0 -0.180949 4.018230 0.260181 12 1 0 1.517196 -0.674225 0.252537 13 1 0 1.167036 2.977022 0.830933 14 1 0 1.887385 0.987696 0.825994 15 1 0 -1.638155 2.100953 0.073008 16 1 0 -0.830090 -0.132867 0.070843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344651 0.000000 3 C 2.402220 2.850366 0.000000 4 C 1.390241 2.402335 1.344765 0.000000 5 C 2.685833 2.200000 2.955044 3.018797 0.000000 6 H 3.309662 2.396022 3.575412 3.793432 1.073410 7 H 2.703846 2.423578 3.598428 3.280605 1.068735 8 C 3.019493 2.959505 2.194074 2.682228 1.374740 9 H 3.795572 3.582312 2.390672 3.306972 2.137084 10 H 3.279825 3.601083 2.420152 2.699987 2.136016 11 H 3.375743 3.922435 1.077226 2.111380 3.740320 12 H 2.111574 1.077161 3.922172 3.375857 2.676426 13 H 2.721167 2.675836 1.061669 2.112554 2.918846 14 H 2.112350 1.061433 2.674868 2.720832 2.369776 15 H 2.109520 3.333918 2.084185 1.071110 3.791274 16 H 1.071069 2.084038 3.333771 2.109356 3.336151 6 7 8 9 10 6 H 0.000000 7 H 1.804846 0.000000 8 C 2.137038 2.136277 0.000000 9 H 2.483951 3.072136 1.073442 0.000000 10 H 3.072166 2.488395 1.068764 1.804622 0.000000 11 H 4.396400 4.385991 2.670138 2.635077 2.611501 12 H 2.643059 2.614723 3.744801 4.403660 4.388084 13 H 3.220011 3.758186 2.369561 2.265502 2.977815 14 H 2.264109 2.975903 2.920301 3.225054 3.758853 15 H 4.684600 3.866403 3.330893 4.004245 3.002396 16 H 4.009461 3.008859 3.792402 4.686728 3.865331 11 12 13 14 15 11 H 0.000000 12 H 4.990280 0.000000 13 H 1.796367 3.713322 0.000000 14 H 3.712450 1.796629 2.115738 0.000000 15 H 2.415458 4.205958 3.034971 3.773031 0.000000 16 H 4.205810 2.415746 3.773282 3.034894 2.375484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219035 0.670260 0.318286 2 6 0 -0.479537 1.416985 -0.520541 3 6 0 -0.417563 -1.432707 -0.521852 4 6 0 -1.188983 -0.719656 0.317710 5 6 0 1.465045 0.716339 0.232915 6 1 0 1.912119 1.279184 -0.564292 7 1 0 1.289367 1.270529 1.129690 8 6 0 1.491217 -0.658152 0.233519 9 1 0 1.961834 -1.204268 -0.561815 10 1 0 1.336986 -1.217409 1.131127 11 1 0 -0.327516 -2.501174 -0.418490 12 1 0 -0.433577 2.487977 -0.414998 13 1 0 -0.110024 -1.058593 -1.466626 14 1 0 -0.153508 1.056697 -1.464224 15 1 0 -1.665402 -1.223141 1.134291 16 1 0 -1.717144 1.151780 1.135119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3478375 3.8899661 2.4676538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4332747365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.000275 -0.014391 -0.006884 Ang= 1.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724376. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.597312568 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0007 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 -0.017070689 -0.007545112 0.010454210 2 6 0.009323085 -0.008759944 0.000100778 3 6 0.001411326 0.012836990 0.000666231 4 6 -0.018012226 -0.005190976 0.010624798 5 6 0.004402247 0.011709773 -0.006065911 6 1 0.001623146 0.003239138 -0.004181834 7 1 0.000092807 0.002241984 -0.004322152 8 6 0.010975842 -0.006192997 -0.006297226 9 1 0.003341155 -0.001453462 -0.004177888 10 1 0.001547344 -0.001640654 -0.004399637 11 1 -0.000182520 -0.002460633 -0.000423954 12 1 -0.001721878 0.001743847 -0.000314573 13 1 0.005269511 -0.001462967 0.005172846 14 1 0.003217246 0.004488819 0.005359227 15 1 -0.002748781 0.001034297 -0.001086545 16 1 -0.001467615 -0.002588101 -0.001108371 ------------------------------------------------------------------- Cartesian Forces: Max 0.018012226 RMS 0.006295192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019426588 RMS 0.006185814 Search for a local minimum. Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.99D-03 DEPred=-7.19D-03 R=-2.77D-01 Trust test=-2.77D-01 RLast= 5.64D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00442 0.00482 0.00517 0.00603 Eigenvalues --- 0.00618 0.02307 0.02320 0.02549 0.02818 Eigenvalues --- 0.05591 0.05650 0.06571 0.08540 0.08620 Eigenvalues --- 0.11533 0.11566 0.13067 0.13258 0.13905 Eigenvalues --- 0.15183 0.15711 0.15794 0.15832 0.19513 Eigenvalues --- 0.20310 0.27565 0.28414 0.31333 0.31560 Eigenvalues --- 0.31582 0.31582 0.33208 0.35508 0.37132 Eigenvalues --- 0.37219 0.37230 0.37230 0.41361 0.47673 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.29323610D-03 EMin= 3.48235868D-03 Quartic linear search produced a step of -0.56707. Iteration 1 RMS(Cart)= 0.07332938 RMS(Int)= 0.00219243 Iteration 2 RMS(Cart)= 0.00247962 RMS(Int)= 0.00051883 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00051882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051882 Iteration 1 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54102 0.01903 0.01885 0.03276 0.05164 2.59267 R2 2.62717 0.00685 0.03753 -0.02844 0.00915 2.63633 R3 2.02403 0.00308 0.00352 0.00195 0.00547 2.02949 R4 4.15740 0.01913 0.00000 0.00000 0.00000 4.15740 R5 2.03554 -0.00215 -0.00396 -0.00048 -0.00443 2.03111 R6 2.00582 0.01010 0.00283 0.01056 0.01336 2.01918 R7 2.54124 0.01906 0.01885 0.03284 0.05172 2.59296 R8 4.14620 0.01943 0.00000 0.00000 0.00000 4.14620 R9 2.03566 -0.00217 -0.00402 -0.00044 -0.00445 2.03121 R10 2.00626 0.01005 0.00282 0.01023 0.01302 2.01928 R11 2.02410 0.00304 0.00347 0.00193 0.00540 2.02950 R12 2.02845 -0.00007 0.00214 -0.00307 -0.00092 2.02753 R13 2.01962 0.00044 0.00443 -0.00157 0.00287 2.02248 R14 2.59788 -0.01166 -0.00534 -0.01891 -0.02431 2.57357 R15 4.47823 -0.00256 -0.11698 0.07565 -0.04146 4.43677 R16 2.02851 -0.00007 0.00220 -0.00317 -0.00097 2.02754 R17 2.01967 0.00044 0.00442 -0.00151 0.00291 2.02258 R18 4.47782 -0.00255 -0.11608 0.07424 -0.04189 4.43594 A1 2.14487 -0.00620 -0.02166 -0.00057 -0.02354 2.12133 A2 2.07356 0.00242 0.00116 0.00467 0.00616 2.07973 A3 2.04860 0.00334 0.01463 -0.00805 0.00691 2.05551 A4 2.11121 -0.00263 0.00005 -0.01259 -0.01141 2.09980 A5 2.13536 -0.00076 -0.02380 0.01299 -0.01115 2.12420 A6 1.99489 0.00137 0.00340 0.00006 0.00429 1.99919 A7 2.11061 -0.00260 0.00002 -0.01244 -0.01139 2.09923 A8 2.13519 -0.00086 -0.02383 0.01196 -0.01221 2.12297 A9 1.99401 0.00143 0.00356 0.00032 0.00463 1.99864 A10 2.14454 -0.00624 -0.02150 -0.00097 -0.02373 2.12080 A11 2.04881 0.00335 0.01442 -0.00770 0.00708 2.05590 A12 2.07358 0.00244 0.00103 0.00500 0.00638 2.07996 A13 2.00397 0.00205 -0.01736 0.02426 0.00680 2.01076 A14 2.11373 -0.00215 0.00610 -0.03230 -0.02622 2.08752 A15 1.24219 0.00252 0.04300 -0.00007 0.04400 1.28619 A16 2.11907 -0.00119 -0.01601 -0.00005 -0.01667 2.10240 A17 1.99784 0.00267 0.03808 0.00876 0.04733 2.04517 A18 1.72836 -0.00110 -0.00561 0.00832 0.00197 1.73034 A19 2.11377 -0.00221 0.00631 -0.03353 -0.02739 2.08638 A20 2.11859 -0.00119 -0.01583 -0.00019 -0.01681 2.10178 A21 1.72722 -0.00109 -0.00639 0.01103 0.00396 1.73118 A22 2.00349 0.00207 -0.01757 0.02430 0.00649 2.00998 A23 1.24368 0.00256 0.04290 -0.00085 0.04317 1.28685 A24 2.00055 0.00266 0.03821 0.00974 0.04841 2.04896 A25 1.17754 0.01049 0.05170 -0.03355 0.01811 1.19566 A26 1.18298 0.01033 0.05215 -0.03424 0.01789 1.20086 D1 -3.00948 -0.00093 0.00418 0.04467 0.04936 -2.96012 D2 0.45596 0.00648 0.06725 0.04299 0.11063 0.56659 D3 -0.06525 -0.00317 -0.02463 0.01994 -0.00462 -0.06987 D4 -2.88300 0.00424 0.03844 0.01826 0.05665 -2.82635 D5 0.00016 0.00008 0.00030 -0.00060 -0.00025 -0.00009 D6 2.94644 -0.00229 -0.03063 -0.02186 -0.05246 2.89397 D7 -2.94671 0.00237 0.03051 0.02246 0.05302 -2.89369 D8 -0.00044 0.00000 -0.00041 0.00120 0.00081 0.00038 D9 -1.63662 -0.01260 -0.09605 -0.01893 -0.11430 -1.75092 D10 1.80903 -0.00499 -0.03660 -0.01812 -0.05380 1.75523 D11 3.01223 0.00080 -0.00617 -0.04055 -0.04722 2.96502 D12 0.06859 0.00312 0.02336 -0.01764 0.00568 0.07427 D13 -0.45955 -0.00645 -0.06793 -0.04117 -0.10942 -0.56897 D14 2.87999 -0.00413 -0.03840 -0.01827 -0.05652 2.82347 D15 1.64141 0.01247 0.09661 0.01560 0.11153 1.75294 D16 -1.81015 0.00499 0.03834 0.01258 0.05007 -1.76009 D17 0.00304 0.00001 -0.00056 0.00246 0.00188 0.00492 D18 2.80195 -0.00423 -0.08211 -0.02596 -0.10746 2.69449 D19 -1.27900 -0.00238 -0.04707 -0.00346 -0.05016 -1.32916 D20 -2.79925 0.00420 0.08197 0.02661 0.10797 -2.69128 D21 -0.00033 -0.00003 0.00042 -0.00182 -0.00137 -0.00171 D22 2.20190 0.00181 0.03546 0.02068 0.05593 2.25783 D23 1.28401 0.00235 0.04653 0.00769 0.05379 1.33781 D24 -2.20026 -0.00189 -0.03502 -0.02074 -0.05555 -2.25580 D25 0.00197 -0.00005 0.00003 0.00176 0.00176 0.00373 D26 -2.16178 -0.00162 0.00352 -0.05035 -0.04687 -2.20865 D27 -0.25248 0.00104 -0.00345 -0.02504 -0.02927 -0.28175 D28 2.02870 0.00035 -0.00443 -0.01371 -0.01912 2.00959 D29 -2.03304 -0.00038 0.00504 0.00697 0.01295 -2.02010 D30 2.15708 0.00165 -0.00326 0.04569 0.04244 2.19952 D31 0.24831 -0.00108 0.00374 0.02077 0.02535 0.27366 Item Value Threshold Converged? Maximum Force 0.018410 0.000450 NO RMS Force 0.005130 0.000300 NO Maximum Displacement 0.222723 0.001800 NO RMS Displacement 0.073536 0.001200 NO Predicted change in Energy=-3.826369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192258 0.619559 0.389391 2 6 0 1.150763 0.342197 0.348236 3 6 0 0.188535 3.003622 0.352107 4 6 0 -0.666833 1.931441 0.391254 5 6 0 1.760356 1.348438 -1.510764 6 1 0 2.792322 1.161738 -1.284156 7 1 0 1.279989 0.596101 -2.101252 8 6 0 1.291312 2.626985 -1.506922 9 1 0 1.960122 3.435138 -1.281635 10 1 0 0.438099 2.893052 -2.095806 11 1 0 -0.192875 3.995562 0.191102 12 1 0 1.492140 -0.662978 0.179974 13 1 0 1.152727 2.968485 0.811362 14 1 0 1.871219 0.984852 0.806099 15 1 0 -1.710448 2.086746 0.190867 16 1 0 -0.895388 -0.166668 0.187279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371980 0.000000 3 C 2.414570 2.830032 0.000000 4 C 1.395085 2.414789 1.372136 0.000000 5 C 2.820382 2.200001 2.946276 3.138282 0.000000 6 H 3.464454 2.455823 3.584634 3.919847 1.072922 7 H 2.893332 2.466001 3.606439 3.433051 1.070252 8 C 3.134764 2.946460 2.194075 2.814461 1.361874 9 H 3.918234 3.588569 2.448232 3.458404 2.108726 10 H 3.426708 3.603900 2.463085 2.886354 2.115768 11 H 3.381822 3.895784 1.074869 2.127274 3.703880 12 H 2.127429 1.074815 3.895249 3.381836 2.641273 13 H 2.739434 2.666810 1.068558 2.136059 2.895864 14 H 2.136591 1.068504 2.667015 2.740408 2.347837 15 H 2.120601 3.354809 2.114898 1.073967 3.935368 16 H 1.073961 2.114612 3.354518 2.120355 3.497409 6 7 8 9 10 6 H 0.000000 7 H 1.809625 0.000000 8 C 2.109409 2.116092 0.000000 9 H 2.420932 3.032241 1.072926 0.000000 10 H 3.032918 2.446384 1.070303 1.809223 0.000000 11 H 4.372454 4.356668 2.638011 2.668038 2.616029 12 H 2.676516 2.614245 3.702676 4.376055 4.351497 13 H 3.216178 3.758686 2.347396 2.291350 2.994664 14 H 2.291045 2.992219 2.895335 3.220317 3.757142 15 H 4.827657 4.051981 3.490689 4.178457 3.239639 16 H 4.186764 3.248301 3.931472 4.825417 4.043829 11 12 13 14 15 11 H 0.000000 12 H 4.953927 0.000000 13 H 1.802847 3.701536 0.000000 14 H 3.701768 1.803074 2.109753 0.000000 15 H 2.438567 4.221098 3.059452 3.797501 0.000000 16 H 4.221102 2.438579 3.796503 3.059910 2.396291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298450 0.697174 0.279672 2 6 0 -0.420629 1.415794 -0.491913 3 6 0 -0.418299 -1.414236 -0.493262 4 6 0 -1.297454 -0.697910 0.279214 5 6 0 1.521519 0.680564 0.234378 6 1 0 2.025590 1.207495 -0.552652 7 1 0 1.410227 1.225031 1.149042 8 6 0 1.516636 -0.681299 0.236666 9 1 0 2.021100 -1.213424 -0.546615 10 1 0 1.402972 -1.221338 1.153720 11 1 0 -0.321650 -2.476525 -0.360806 12 1 0 -0.322241 2.477400 -0.355753 13 1 0 -0.082306 -1.053261 -1.441219 14 1 0 -0.081513 1.056491 -1.439332 15 1 0 -1.835292 -1.199339 1.061969 16 1 0 -1.836815 1.196951 1.063113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4605670 3.6554972 2.3658144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1022534003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000231 -0.004781 0.003422 Ang= 0.67 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000044 0.009755 0.010316 Ang= 1.63 deg. Keep R1 ints in memory in canonical form, NReq=4724213. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602583773 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003605045 0.000214890 0.000194085 2 6 -0.002807375 -0.001064846 -0.002485571 3 6 -0.003043548 -0.001065028 -0.002006995 4 6 0.002945645 0.002068524 0.000428879 5 6 0.004140712 -0.011325901 -0.001587154 6 1 0.000799555 -0.000623704 -0.000695644 7 1 0.000068472 0.000050123 -0.000825121 8 6 -0.003662498 0.011676885 -0.002172065 9 1 0.000217898 0.001051558 -0.000719514 10 1 0.000098717 -0.000004750 -0.000810097 11 1 -0.000824341 -0.000554676 0.001624642 12 1 -0.001024328 -0.000173744 0.001864734 13 1 -0.000075618 -0.000997322 0.003130446 14 1 -0.000750850 0.000666935 0.003244190 15 1 -0.000237178 0.001138332 0.000405953 16 1 0.000549694 -0.001057276 0.000409231 ------------------------------------------------------------------- Cartesian Forces: Max 0.011676885 RMS 0.002873800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013213336 RMS 0.001864354 Search for a local minimum. Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 DE= -3.28D-03 DEPred=-3.83D-03 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 2.0182D+00 9.7370D-01 Trust test= 8.58D-01 RLast= 3.25D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00442 0.00515 0.00564 0.00695 Eigenvalues --- 0.00735 0.02342 0.02463 0.02731 0.02805 Eigenvalues --- 0.05370 0.05849 0.06689 0.08155 0.08335 Eigenvalues --- 0.11053 0.11577 0.13054 0.13229 0.13726 Eigenvalues --- 0.14999 0.15564 0.15684 0.15960 0.19659 Eigenvalues --- 0.20016 0.25976 0.28292 0.31433 0.31582 Eigenvalues --- 0.31582 0.31602 0.35361 0.36963 0.37217 Eigenvalues --- 0.37230 0.37230 0.37362 0.46759 0.49982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78951936D-03 EMin= 3.46855689D-03 Quartic linear search produced a step of -0.06600. Iteration 1 RMS(Cart)= 0.04127435 RMS(Int)= 0.00292091 Iteration 2 RMS(Cart)= 0.00268295 RMS(Int)= 0.00113598 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00113597 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113597 Iteration 1 RMS(Cart)= 0.00009633 RMS(Int)= 0.00002692 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00002908 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00003003 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00003025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59267 -0.00381 -0.00121 0.00906 0.00780 2.60047 R2 2.63633 0.00086 0.00376 -0.02038 -0.01682 2.61950 R3 2.02949 0.00034 0.00005 0.00138 0.00143 2.03092 R4 4.15740 0.00176 0.00000 0.00000 0.00000 4.15740 R5 2.03111 -0.00045 -0.00017 -0.00098 -0.00114 2.02996 R6 2.01918 0.00050 -0.00055 0.00733 0.00691 2.02609 R7 2.59296 -0.00368 -0.00122 0.00976 0.00837 2.60133 R8 4.14620 0.00191 0.00000 0.00000 0.00000 4.14620 R9 2.03121 -0.00046 -0.00017 -0.00096 -0.00114 2.03007 R10 2.01928 0.00051 -0.00053 0.00747 0.00688 2.02616 R11 2.02950 0.00032 0.00005 0.00133 0.00138 2.03088 R12 2.02753 0.00073 0.00031 0.00116 0.00147 2.02900 R13 2.02248 0.00039 0.00033 0.00084 0.00117 2.02365 R14 2.57357 0.01321 0.00098 0.03347 0.03466 2.60823 R15 4.43677 0.00175 -0.01088 0.06212 0.05082 4.48759 R16 2.02754 0.00078 0.00032 0.00122 0.00154 2.02908 R17 2.02258 0.00037 0.00032 0.00081 0.00113 2.02371 R18 4.43594 0.00179 -0.01075 0.06021 0.04914 4.48508 A1 2.12133 0.00119 -0.00097 0.00282 0.00200 2.12333 A2 2.07973 -0.00164 -0.00027 0.00613 0.00442 2.08415 A3 2.05551 0.00067 0.00125 0.00810 0.00784 2.06335 A4 2.09980 -0.00050 0.00076 -0.02655 -0.03001 2.06979 A5 2.12420 -0.00128 -0.00203 -0.01243 -0.01631 2.10789 A6 1.99919 0.00107 0.00011 -0.01073 -0.01554 1.98365 A7 2.09923 -0.00049 0.00075 -0.02574 -0.02851 2.07072 A8 2.12297 -0.00128 -0.00197 -0.01090 -0.01454 2.10843 A9 1.99864 0.00110 0.00011 -0.00996 -0.01397 1.98467 A10 2.12080 0.00126 -0.00094 0.00284 0.00205 2.12285 A11 2.05590 0.00062 0.00121 0.00725 0.00718 2.06308 A12 2.07996 -0.00167 -0.00030 0.00562 0.00408 2.08404 A13 2.01076 -0.00037 -0.00247 0.01276 0.01018 2.02094 A14 2.08752 0.00052 0.00244 -0.01792 -0.01620 2.07132 A15 1.28619 0.00075 0.00210 0.00521 0.00747 1.29365 A16 2.10240 -0.00025 -0.00076 -0.00103 -0.00116 2.10124 A17 2.04517 0.00095 0.00131 0.01239 0.01376 2.05893 A18 1.73034 -0.00114 -0.00078 -0.00615 -0.00741 1.72293 A19 2.08638 0.00063 0.00254 -0.01723 -0.01532 2.07106 A20 2.10178 -0.00027 -0.00073 -0.00159 -0.00175 2.10003 A21 1.73118 -0.00159 -0.00101 -0.00873 -0.01015 1.72103 A22 2.00998 -0.00042 -0.00247 0.01344 0.01086 2.02084 A23 1.28685 0.00097 0.00214 0.00705 0.00916 1.29600 A24 2.04896 0.00115 0.00125 0.01200 0.01342 2.06238 A25 1.19566 0.00014 0.00482 -0.02706 -0.02203 1.17363 A26 1.20086 0.00008 0.00489 -0.02793 -0.02280 1.17806 D1 -2.96012 -0.00193 -0.00277 -0.14549 -0.14697 -3.10709 D2 0.56659 0.00003 0.00053 0.01015 0.01053 0.57712 D3 -0.06987 -0.00083 -0.00256 -0.06526 -0.06688 -0.13676 D4 -2.82635 0.00114 0.00074 0.09037 0.09061 -2.73574 D5 -0.00009 0.00006 0.00005 0.00263 0.00270 0.00260 D6 2.89397 0.00077 -0.00010 0.07545 0.07517 2.96914 D7 -2.89369 -0.00070 0.00005 -0.07627 -0.07600 -2.96969 D8 0.00038 0.00000 -0.00010 -0.00345 -0.00354 -0.00316 D9 -1.75092 -0.00120 -0.00364 -0.00066 -0.00390 -1.75482 D10 1.75523 0.00095 -0.00071 0.14992 0.14937 1.90460 D11 2.96502 0.00180 0.00240 0.12758 0.12886 3.09388 D12 0.07427 0.00077 0.00234 0.05356 0.05512 0.12940 D13 -0.56897 0.00002 -0.00068 -0.01531 -0.01591 -0.58488 D14 2.82347 -0.00101 -0.00074 -0.08933 -0.08965 2.73382 D15 1.75294 0.00129 0.00388 0.00768 0.01129 1.76424 D16 -1.76009 -0.00069 0.00116 -0.13089 -0.12992 -1.89001 D17 0.00492 -0.00004 -0.00019 -0.00474 -0.00492 0.00000 D18 2.69449 -0.00027 -0.00246 -0.01489 -0.01739 2.67710 D19 -1.32916 -0.00031 -0.00217 -0.00759 -0.00954 -1.33870 D20 -2.69128 0.00031 0.00241 0.00792 0.01037 -2.68091 D21 -0.00171 0.00008 0.00014 -0.00223 -0.00210 -0.00380 D22 2.25783 0.00004 0.00044 0.00507 0.00575 2.26358 D23 1.33781 0.00021 0.00187 -0.00260 -0.00079 1.33702 D24 -2.25580 -0.00002 -0.00041 -0.01275 -0.01325 -2.26906 D25 0.00373 -0.00006 -0.00011 -0.00544 -0.00541 -0.00168 D26 -2.20865 0.00032 0.00350 0.00078 0.00488 -2.20377 D27 -0.28175 0.00012 0.00153 0.01600 0.01825 -0.26350 D28 2.00959 -0.00051 0.00075 0.01782 0.01975 2.02934 D29 -2.02010 0.00084 -0.00027 -0.00015 -0.00147 -2.02157 D30 2.19952 -0.00023 -0.00318 0.01548 0.01178 2.21130 D31 0.27366 -0.00005 -0.00124 -0.00144 -0.00327 0.27039 Item Value Threshold Converged? Maximum Force 0.013317 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.214742 0.001800 NO RMS Displacement 0.041471 0.001200 NO Predicted change in Energy=-9.717945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190361 0.622199 0.353920 2 6 0 1.156755 0.342490 0.327139 3 6 0 0.192494 3.003523 0.329963 4 6 0 -0.662917 1.925341 0.356805 5 6 0 1.765465 1.344260 -1.534561 6 1 0 2.799745 1.168695 -1.305915 7 1 0 1.288120 0.598023 -2.136253 8 6 0 1.297471 2.642705 -1.530897 9 1 0 1.982564 3.436437 -1.299471 10 1 0 0.454764 2.915384 -2.132827 11 1 0 -0.226054 3.992034 0.288579 12 1 0 1.467833 -0.685144 0.293610 13 1 0 1.146953 2.959421 0.816455 14 1 0 1.861115 0.989575 0.811583 15 1 0 -1.716416 2.083933 0.215513 16 1 0 -0.897748 -0.174606 0.213491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376109 0.000000 3 C 2.412023 2.830354 0.000000 4 C 1.386181 2.411951 1.376563 0.000000 5 C 2.813004 2.200000 2.950228 3.132406 0.000000 6 H 3.463299 2.459450 3.583357 3.914994 1.073702 7 H 2.896109 2.480092 3.615113 3.432733 1.070869 8 C 3.138252 2.960252 2.194075 2.814454 1.380214 9 H 3.921127 3.591703 2.459028 3.467741 2.116507 10 H 3.443660 3.628224 2.478283 2.903044 2.131735 11 H 3.370658 3.902925 1.074267 2.113462 3.781626 12 H 2.112437 1.074209 3.903085 3.370271 2.747595 13 H 2.732207 2.662302 1.072199 2.134533 2.918661 14 H 2.133770 1.072160 2.659368 2.730059 2.374730 15 H 2.117703 3.361576 2.121952 1.074697 3.966532 16 H 1.074716 2.121624 3.361948 2.117891 3.529214 6 7 8 9 10 6 H 0.000000 7 H 1.816628 0.000000 8 C 2.116636 2.132432 0.000000 9 H 2.410494 3.039580 1.073741 0.000000 10 H 3.038691 2.462652 1.070901 1.816632 0.000000 11 H 4.434988 4.437549 2.729892 2.776434 2.736036 12 H 2.787326 2.753734 3.799004 4.448627 4.458443 13 H 3.231544 3.783465 2.373400 2.324421 3.029741 14 H 2.323125 3.028427 2.921942 3.233949 3.788946 15 H 4.852640 4.094626 3.527845 4.219821 3.304547 16 H 4.217168 3.300950 3.974811 4.860543 4.108836 11 12 13 14 15 11 H 0.000000 12 H 4.974462 0.000000 13 H 1.797246 3.695833 0.000000 14 H 3.693855 1.796567 2.095314 0.000000 15 H 2.422264 4.220584 3.053930 3.788356 0.000000 16 H 4.221101 2.421372 3.790315 3.053581 2.402336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298604 0.670914 0.295845 2 6 0 -0.443495 1.409703 -0.489429 3 6 0 -0.389140 -1.420129 -0.490458 4 6 0 -1.273250 -0.715035 0.294472 5 6 0 1.513437 0.714287 0.236390 6 1 0 2.009265 1.241393 -0.556800 7 1 0 1.405062 1.251541 1.156377 8 6 0 1.540091 -0.665664 0.232602 9 1 0 2.055902 -1.168639 -0.563560 10 1 0 1.456042 -1.210577 1.150663 11 1 0 -0.380628 -2.492116 -0.421022 12 1 0 -0.483672 2.481276 -0.425863 13 1 0 -0.089368 -1.047806 -1.450210 14 1 0 -0.127450 1.047161 -1.447661 15 1 0 -1.846585 -1.234288 1.040554 16 1 0 -1.892803 1.167603 1.040989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406648 3.6375925 2.3581228 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5658944480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000381 -0.002159 -0.008995 Ang= -1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724183. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601895997 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092202 0.000006756 0.003433131 2 6 -0.001809226 0.002568801 0.002342416 3 6 0.000053074 -0.002701856 0.001771148 4 6 0.000019149 0.000333641 0.002644572 5 6 0.000064644 -0.004346789 0.004289200 6 1 0.000214409 -0.001323980 -0.002036590 7 1 0.000905746 0.000674785 -0.000828858 8 6 -0.002993813 0.002448740 0.004772272 9 1 -0.000692689 0.001139214 -0.001897525 10 1 0.000965232 0.000100015 -0.000688730 11 1 0.001535320 0.001260180 -0.005135965 12 1 0.002195812 -0.000025957 -0.005914417 13 1 -0.000949963 -0.001361442 0.000051511 14 1 -0.001598749 0.000463029 0.000082321 15 1 0.000664508 0.001308287 -0.001433524 16 1 0.001334345 -0.000543425 -0.001450962 ------------------------------------------------------------------- Cartesian Forces: Max 0.005914417 RMS 0.002133481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005119990 RMS 0.001562515 Search for a local minimum. Step number 9 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 6.88D-04 DEPred=-9.72D-04 R=-7.08D-01 Trust test=-7.08D-01 RLast= 3.56D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00442 0.00481 0.00502 0.00927 Eigenvalues --- 0.02247 0.02466 0.02706 0.02790 0.03322 Eigenvalues --- 0.05457 0.05877 0.06647 0.08268 0.08354 Eigenvalues --- 0.10827 0.11557 0.12813 0.13182 0.13611 Eigenvalues --- 0.14574 0.15379 0.15643 0.15819 0.19286 Eigenvalues --- 0.20026 0.24423 0.28281 0.31427 0.31582 Eigenvalues --- 0.31582 0.31588 0.34700 0.35333 0.37148 Eigenvalues --- 0.37230 0.37230 0.37248 0.40919 0.46982 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.31155385D-04 EMin= 3.45341956D-03 Quartic linear search produced a step of -0.63525. Iteration 1 RMS(Cart)= 0.02991222 RMS(Int)= 0.00149487 Iteration 2 RMS(Cart)= 0.00144804 RMS(Int)= 0.00029152 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00029152 Iteration 1 RMS(Cart)= 0.00002745 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000891 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000925 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60047 -0.00092 -0.00496 -0.00374 -0.00865 2.59182 R2 2.61950 0.00081 0.01069 -0.00149 0.00930 2.62881 R3 2.03092 -0.00029 -0.00091 0.00123 0.00032 2.03124 R4 4.15740 -0.00322 0.00000 0.00000 0.00000 4.15740 R5 2.02996 0.00085 0.00073 -0.00060 0.00013 2.03009 R6 2.02609 -0.00147 -0.00439 0.00206 -0.00238 2.02371 R7 2.60133 -0.00138 -0.00531 -0.00368 -0.00893 2.59239 R8 4.14620 -0.00299 0.00000 0.00000 0.00000 4.14620 R9 2.03007 0.00076 0.00072 -0.00070 0.00002 2.03009 R10 2.02616 -0.00136 -0.00437 0.00220 -0.00218 2.02399 R11 2.03088 -0.00027 -0.00088 0.00119 0.00031 2.03120 R12 2.02900 -0.00001 -0.00094 0.00209 0.00115 2.03015 R13 2.02365 -0.00041 -0.00074 0.00134 0.00060 2.02425 R14 2.60823 0.00204 -0.02202 0.04318 0.02105 2.62928 R15 4.48759 0.00061 -0.03228 0.03780 0.00559 4.49318 R16 2.02908 -0.00001 -0.00098 0.00221 0.00123 2.03031 R17 2.02371 -0.00035 -0.00072 0.00135 0.00064 2.02435 R18 4.48508 0.00052 -0.03122 0.03597 0.00487 4.48995 A1 2.12333 -0.00091 -0.00127 -0.00538 -0.00677 2.11656 A2 2.08415 -0.00102 -0.00281 -0.00650 -0.00927 2.07488 A3 2.06335 0.00152 -0.00498 0.00976 0.00476 2.06812 A4 2.06979 0.00155 0.01906 -0.00025 0.01979 2.08958 A5 2.10789 0.00018 0.01036 -0.00664 0.00422 2.11212 A6 1.98365 -0.00006 0.00987 0.00690 0.01798 2.00163 A7 2.07072 0.00143 0.01811 -0.00105 0.01797 2.08869 A8 2.10843 0.00024 0.00924 -0.00677 0.00305 2.11148 A9 1.98467 -0.00019 0.00888 0.00626 0.01624 2.00090 A10 2.12285 -0.00114 -0.00130 -0.00508 -0.00642 2.11644 A11 2.06308 0.00168 -0.00456 0.00994 0.00546 2.06854 A12 2.08404 -0.00093 -0.00259 -0.00617 -0.00865 2.07539 A13 2.02094 -0.00105 -0.00647 -0.00287 -0.00929 2.01165 A14 2.07132 0.00074 0.01029 0.00014 0.01064 2.08196 A15 1.29365 0.00127 -0.00474 0.01441 0.00966 1.30332 A16 2.10124 -0.00004 0.00074 -0.00460 -0.00398 2.09726 A17 2.05893 0.00108 -0.00874 0.01557 0.00681 2.06575 A18 1.72293 -0.00127 0.00471 -0.01117 -0.00638 1.71655 A19 2.07106 0.00059 0.00973 0.00070 0.01061 2.08166 A20 2.10003 -0.00001 0.00111 -0.00471 -0.00371 2.09632 A21 1.72103 -0.00037 0.00645 -0.01215 -0.00565 1.71538 A22 2.02084 -0.00097 -0.00690 -0.00249 -0.00934 2.01150 A23 1.29600 0.00084 -0.00582 0.01463 0.00890 1.30490 A24 2.06238 0.00056 -0.00853 0.01477 0.00620 2.06859 A25 1.17363 -0.00166 0.01399 -0.01596 -0.00208 1.17155 A26 1.17806 -0.00181 0.01449 -0.01678 -0.00239 1.17567 D1 -3.10709 0.00443 0.09336 0.01783 0.11064 -2.99644 D2 0.57712 0.00101 -0.00669 0.01569 0.00887 0.58599 D3 -0.13676 0.00178 0.04249 0.00420 0.04657 -0.09019 D4 -2.73574 -0.00164 -0.05756 0.00205 -0.05520 -2.79094 D5 0.00260 -0.00009 -0.00171 -0.00376 -0.00546 -0.00286 D6 2.96914 -0.00279 -0.04775 -0.01288 -0.06078 2.90836 D7 -2.96969 0.00277 0.04828 0.01124 0.05970 -2.91000 D8 -0.00316 0.00007 0.00225 0.00212 0.00438 0.00122 D9 -1.75482 -0.00139 0.00248 -0.01682 -0.01445 -1.76927 D10 1.90460 -0.00512 -0.09489 -0.01704 -0.11221 1.79239 D11 3.09388 -0.00400 -0.08186 -0.00791 -0.08931 3.00457 D12 0.12940 -0.00153 -0.03502 -0.00026 -0.03516 0.09423 D13 -0.58488 -0.00098 0.01011 -0.00924 0.00100 -0.58388 D14 2.73382 0.00150 0.05695 -0.00159 0.05515 2.78897 D15 1.76424 0.00100 -0.00717 0.01584 0.00863 1.77287 D16 -1.89001 0.00435 0.08253 0.01271 0.09544 -1.79457 D17 0.00000 0.00004 0.00313 -0.00132 0.00181 0.00180 D18 2.67710 -0.00116 0.01105 -0.01748 -0.00642 2.67069 D19 -1.33870 -0.00075 0.00606 -0.01163 -0.00561 -1.34431 D20 -2.68091 0.00115 -0.00659 0.01711 0.01051 -2.67040 D21 -0.00380 -0.00005 0.00133 0.00094 0.00229 -0.00152 D22 2.26358 0.00036 -0.00365 0.00680 0.00310 2.26667 D23 1.33702 0.00084 0.00050 0.00924 0.00971 1.34673 D24 -2.26906 -0.00036 0.00842 -0.00692 0.00149 -2.26757 D25 -0.00168 0.00005 0.00344 -0.00107 0.00230 0.00062 D26 -2.20377 0.00137 -0.00310 0.00986 0.00660 -2.19716 D27 -0.26350 0.00065 -0.01160 0.01166 -0.00010 -0.26360 D28 2.02934 0.00026 -0.01255 0.00665 -0.00617 2.02317 D29 -2.02157 -0.00079 0.00093 -0.00452 -0.00333 -2.02490 D30 2.21130 -0.00151 -0.00749 -0.00850 -0.01586 2.19544 D31 0.27039 -0.00074 0.00208 -0.01108 -0.00885 0.26154 Item Value Threshold Converged? Maximum Force 0.005359 0.000450 NO RMS Force 0.001474 0.000300 NO Maximum Displacement 0.148401 0.001800 NO RMS Displacement 0.030022 0.001200 NO Predicted change in Energy=-7.533966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192721 0.620368 0.383076 2 6 0 1.151450 0.349945 0.348767 3 6 0 0.193400 2.996863 0.350819 4 6 0 -0.666377 1.928352 0.382441 5 6 0 1.762110 1.334921 -1.521238 6 1 0 2.797744 1.151481 -1.302257 7 1 0 1.283379 0.589815 -2.123794 8 6 0 1.287006 2.642641 -1.518008 9 1 0 1.964385 3.447097 -1.298177 10 1 0 0.441441 2.908696 -2.119493 11 1 0 -0.196622 3.989719 0.223551 12 1 0 1.488060 -0.661436 0.215079 13 1 0 1.148234 2.950644 0.833830 14 1 0 1.856766 0.996090 0.830278 15 1 0 -1.710734 2.095869 0.191168 16 1 0 -0.887739 -0.176796 0.191094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371533 0.000000 3 C 2.407875 2.814967 0.000000 4 C 1.391105 2.407696 1.371835 0.000000 5 C 2.821057 2.200000 2.954234 3.142244 0.000000 6 H 3.473516 2.465486 3.594538 3.929615 1.074310 7 H 2.909330 2.487670 3.620172 3.445931 1.071186 8 C 3.145362 2.959676 2.194074 2.817378 1.391354 9 H 3.933207 3.600783 2.461359 3.471595 2.133532 10 H 3.449850 3.625414 2.484299 2.906546 2.139824 11 H 3.373128 3.883418 1.074280 2.120177 3.732140 12 H 2.120441 1.074277 3.883004 3.372923 2.659952 13 H 2.726083 2.645550 1.071048 2.131114 2.921258 14 H 2.131093 1.070900 2.645706 2.726889 2.377687 15 H 2.125629 3.356366 2.112583 1.074863 3.946140 16 H 1.074885 2.112016 3.356559 2.125385 3.498438 6 7 8 9 10 6 H 0.000000 7 H 1.812096 0.000000 8 C 2.133644 2.140347 0.000000 9 H 2.442204 3.051143 1.074392 0.000000 10 H 3.050877 2.467000 1.071238 1.812124 0.000000 11 H 4.398854 4.388596 2.654957 2.698156 2.658118 12 H 2.702638 2.660424 3.736434 4.404189 4.392208 13 H 3.243569 3.786729 2.375977 2.336241 3.037011 14 H 2.336085 3.036507 2.924074 3.247975 3.789771 15 H 4.842372 4.073323 3.493807 4.189328 3.260628 16 H 4.192518 3.264989 3.949655 4.846147 4.077474 11 12 13 14 15 11 H 0.000000 12 H 4.946865 0.000000 13 H 1.805756 3.680416 0.000000 14 H 3.680535 1.806048 2.079017 0.000000 15 H 2.424924 4.223220 3.052435 3.787484 0.000000 16 H 4.223570 2.424845 3.786711 3.052299 2.417091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301881 0.684281 0.289570 2 6 0 -0.437271 1.405092 -0.494002 3 6 0 -0.408904 -1.409732 -0.495009 4 6 0 -1.286882 -0.706743 0.290416 5 6 0 1.518510 0.707527 0.232857 6 1 0 2.021786 1.237706 -0.554395 7 1 0 1.418874 1.244352 1.154449 8 6 0 1.529794 -0.683781 0.231907 9 1 0 2.043133 -1.204405 -0.555336 10 1 0 1.440224 -1.222556 1.153454 11 1 0 -0.330719 -2.475270 -0.382793 12 1 0 -0.376397 2.471381 -0.378279 13 1 0 -0.107268 -1.038253 -1.453217 14 1 0 -0.126077 1.040678 -1.451701 15 1 0 -1.819257 -1.225227 1.067000 16 1 0 -1.844503 1.191732 1.066378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4499721 3.6353764 2.3611603 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5950136765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000213 -0.002665 -0.004472 Ang= -0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000187 -0.000494 0.004524 Ang= 0.52 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603114926 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0020 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 -0.002446324 0.001249630 -0.000193423 2 6 0.003318602 0.000539178 -0.004546986 3 6 0.002547476 0.001668172 -0.004258421 4 6 -0.001005063 -0.002373241 0.000635726 5 6 -0.004003589 0.007463330 0.003888747 6 1 -0.000213469 0.000208824 -0.001052221 7 1 -0.000074012 0.000825350 -0.000262344 8 6 0.001723644 -0.008525117 0.003715249 9 1 -0.000059525 -0.000329690 -0.001047013 10 1 0.000490339 -0.000628555 -0.000249429 11 1 0.000247687 0.000257286 0.000285831 12 1 0.000303070 -0.000054280 0.000498339 13 1 -0.000738728 -0.000027333 0.000999042 14 1 -0.000516998 -0.000431024 0.001050503 15 1 0.000311266 -0.000155712 0.000260280 16 1 0.000115624 0.000313182 0.000276121 ------------------------------------------------------------------- Cartesian Forces: Max 0.008525117 RMS 0.002319338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009645071 RMS 0.001342193 Search for a local minimum. Step number 10 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 10 DE= -5.31D-04 DEPred=-7.53D-04 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.0091D+00 4.8689D-01 Trust test= 7.05D-01 RLast= 1.62D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00442 0.00505 0.00551 0.00775 Eigenvalues --- 0.01833 0.02473 0.02712 0.02766 0.03273 Eigenvalues --- 0.04616 0.05876 0.06870 0.08357 0.08443 Eigenvalues --- 0.11381 0.11577 0.12840 0.13295 0.13681 Eigenvalues --- 0.14956 0.15496 0.15695 0.15874 0.19982 Eigenvalues --- 0.20620 0.28260 0.29806 0.31443 0.31582 Eigenvalues --- 0.31582 0.31661 0.35316 0.37071 0.37230 Eigenvalues --- 0.37230 0.37247 0.38862 0.46763 0.54112 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45133149D-04 EMin= 3.44172742D-03 Quartic linear search produced a step of -0.22246. Iteration 1 RMS(Cart)= 0.00877566 RMS(Int)= 0.00006579 Iteration 2 RMS(Cart)= 0.00006118 RMS(Int)= 0.00003625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003625 Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59182 0.00208 0.00019 0.00433 0.00454 2.59636 R2 2.62881 -0.00106 0.00167 -0.00685 -0.00516 2.62365 R3 2.03124 -0.00036 -0.00039 0.00000 -0.00039 2.03085 R4 4.15740 -0.00237 0.00000 0.00000 0.00000 4.15740 R5 2.03009 0.00008 0.00023 -0.00005 0.00018 2.03027 R6 2.02371 0.00012 -0.00101 0.00172 0.00072 2.02443 R7 2.59239 0.00184 0.00013 0.00372 0.00384 2.59623 R8 4.14620 -0.00208 0.00000 0.00000 0.00000 4.14620 R9 2.03009 0.00011 0.00025 -0.00004 0.00021 2.03031 R10 2.02399 0.00010 -0.00105 0.00160 0.00054 2.02452 R11 2.03120 -0.00037 -0.00038 -0.00005 -0.00042 2.03077 R12 2.03015 -0.00046 -0.00058 -0.00025 -0.00083 2.02932 R13 2.02425 -0.00039 -0.00039 -0.00041 -0.00080 2.02345 R14 2.62928 -0.00965 -0.01239 -0.00405 -0.01646 2.61282 R15 4.49318 -0.00050 -0.01255 0.03317 0.02062 4.51379 R16 2.03031 -0.00050 -0.00062 -0.00029 -0.00090 2.02940 R17 2.02435 -0.00040 -0.00039 -0.00042 -0.00081 2.02353 R18 4.48995 -0.00051 -0.01202 0.03171 0.01971 4.50966 A1 2.11656 -0.00010 0.00106 0.00197 0.00299 2.11955 A2 2.07488 0.00022 0.00108 -0.00061 0.00039 2.07527 A3 2.06812 -0.00018 -0.00280 0.00380 0.00092 2.06903 A4 2.08958 0.00056 0.00227 -0.00209 0.00025 2.08983 A5 2.11212 -0.00018 0.00269 -0.00631 -0.00356 2.10856 A6 2.00163 -0.00061 -0.00054 -0.00203 -0.00248 1.99915 A7 2.08869 0.00062 0.00234 -0.00133 0.00111 2.08980 A8 2.11148 -0.00018 0.00256 -0.00653 -0.00393 2.10755 A9 2.00090 -0.00063 -0.00050 -0.00144 -0.00182 1.99909 A10 2.11644 -0.00018 0.00097 0.00053 0.00150 2.11793 A11 2.06854 -0.00015 -0.00281 0.00218 -0.00062 2.06792 A12 2.07539 0.00022 0.00102 -0.00226 -0.00123 2.07416 A13 2.01165 0.00029 -0.00020 0.00067 0.00047 2.01213 A14 2.08196 -0.00011 0.00124 -0.00249 -0.00129 2.08067 A15 1.30332 0.00011 -0.00381 0.01257 0.00878 1.31210 A16 2.09726 -0.00063 0.00114 -0.00698 -0.00586 2.09139 A17 2.06575 -0.00026 -0.00458 0.00729 0.00273 2.06847 A18 1.71655 0.00116 0.00307 0.00100 0.00407 1.72062 A19 2.08166 -0.00018 0.00105 -0.00287 -0.00185 2.07981 A20 2.09632 -0.00057 0.00122 -0.00667 -0.00551 2.09081 A21 1.71538 0.00131 0.00351 0.00193 0.00544 1.72083 A22 2.01150 0.00028 -0.00034 0.00041 0.00006 2.01157 A23 1.30490 0.00005 -0.00402 0.01169 0.00769 1.31260 A24 2.06859 -0.00037 -0.00437 0.00740 0.00307 2.07166 A25 1.17155 -0.00081 0.00536 -0.01408 -0.00874 1.16281 A26 1.17567 -0.00095 0.00560 -0.01474 -0.00915 1.16653 D1 -2.99644 0.00035 0.00808 -0.01928 -0.01126 -3.00770 D2 0.58599 0.00111 -0.00432 0.00850 0.00419 0.59018 D3 -0.09019 0.00000 0.00452 0.00651 0.01100 -0.07918 D4 -2.79094 0.00076 -0.00788 0.03429 0.02645 -2.76449 D5 -0.00286 0.00016 0.00061 0.01773 0.01836 0.01550 D6 2.90836 -0.00036 -0.00320 0.01965 0.01645 2.92481 D7 -2.91000 0.00046 0.00363 -0.00738 -0.00375 -2.91375 D8 0.00122 -0.00007 -0.00019 -0.00547 -0.00566 -0.00444 D9 -1.76927 0.00072 0.00408 -0.00740 -0.00334 -1.77261 D10 1.79239 0.00118 -0.00827 0.01901 0.01069 1.80308 D11 3.00457 -0.00064 -0.00880 -0.00843 -0.01718 2.98738 D12 0.09423 -0.00006 -0.00444 -0.01093 -0.01535 0.07888 D13 -0.58388 -0.00129 0.00332 -0.03271 -0.02938 -0.61326 D14 2.78897 -0.00071 0.00768 -0.03520 -0.02755 2.76142 D15 1.77287 -0.00081 -0.00443 0.01225 0.00778 1.78065 D16 -1.79457 -0.00113 0.00767 -0.01077 -0.00308 -1.79764 D17 0.00180 0.00001 0.00069 0.00297 0.00366 0.00546 D18 2.67069 -0.00103 0.00530 -0.01852 -0.01320 2.65749 D19 -1.34431 -0.00075 0.00337 -0.01142 -0.00804 -1.35235 D20 -2.67040 0.00101 -0.00464 0.02380 0.01914 -2.65126 D21 -0.00152 -0.00003 -0.00004 0.00231 0.00228 0.00076 D22 2.26667 0.00024 -0.00197 0.00942 0.00744 2.27411 D23 1.34673 0.00076 -0.00199 0.01787 0.01589 1.36263 D24 -2.26757 -0.00027 0.00262 -0.00362 -0.00097 -2.26853 D25 0.00062 0.00000 0.00069 0.00349 0.00419 0.00481 D26 -2.19716 0.00026 -0.00256 -0.00381 -0.00633 -2.20350 D27 -0.26360 0.00066 -0.00404 0.00225 -0.00182 -0.26542 D28 2.02317 0.00064 -0.00302 -0.00124 -0.00430 2.01888 D29 -2.02490 -0.00079 0.00107 -0.00335 -0.00223 -2.02712 D30 2.19544 -0.00030 0.00091 -0.00016 0.00072 2.19617 D31 0.26154 -0.00068 0.00270 -0.00557 -0.00281 0.25873 Item Value Threshold Converged? Maximum Force 0.009770 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.033489 0.001800 NO RMS Displacement 0.008790 0.001200 NO Predicted change in Energy=-1.756962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194522 0.622250 0.376454 2 6 0 1.151210 0.347106 0.344866 3 6 0 0.192649 2.999040 0.349193 4 6 0 -0.666718 1.927814 0.387549 5 6 0 1.765215 1.339533 -1.520097 6 1 0 2.802703 1.161507 -1.307677 7 1 0 1.289711 0.599214 -2.130304 8 6 0 1.288767 2.637489 -1.516756 9 1 0 1.966833 3.443335 -1.306687 10 1 0 0.445703 2.896377 -2.124086 11 1 0 -0.197836 3.990980 0.215430 12 1 0 1.485181 -0.665416 0.212450 13 1 0 1.142202 2.957576 0.843542 14 1 0 1.853730 0.986165 0.840557 15 1 0 -1.712982 2.095927 0.208889 16 1 0 -0.892066 -0.174627 0.193812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373935 0.000000 3 C 2.408272 2.819860 0.000000 4 C 1.388376 2.409423 1.373866 0.000000 5 C 2.819924 2.200000 2.953162 3.146344 0.000000 6 H 3.480008 2.474183 3.596405 3.936737 1.073870 7 H 2.913299 2.491829 3.620858 3.454326 1.070761 8 C 3.137767 2.954728 2.194074 2.820272 1.382644 9 H 3.932294 3.602708 2.467197 3.478911 2.124188 10 H 3.440093 3.618321 2.488309 2.912714 2.128303 11 H 3.372578 3.887737 1.074392 2.122765 3.727706 12 H 2.122825 1.074370 3.888132 3.374340 2.664575 13 H 2.731071 2.657690 1.071331 2.130852 2.931381 14 H 2.131470 1.071280 2.655616 2.728475 2.388596 15 H 2.122621 3.358640 2.113463 1.074639 3.957193 16 H 1.074681 2.114237 3.357515 2.123340 3.505896 6 7 8 9 10 6 H 0.000000 7 H 1.811639 0.000000 8 C 2.124674 2.128616 0.000000 9 H 2.430107 3.037410 1.073913 0.000000 10 H 3.038378 2.447313 1.070807 1.811391 0.000000 11 H 4.396477 4.383987 2.653751 2.702322 2.661886 12 H 2.717407 2.669456 3.733352 4.406995 4.384779 13 H 3.257434 3.798341 2.386409 2.353606 3.048880 14 H 2.355039 3.048584 2.933084 3.265139 3.797441 15 H 4.854331 4.090004 3.504517 4.201608 3.277714 16 H 4.206072 3.280319 3.948427 4.849169 4.073492 11 12 13 14 15 11 H 0.000000 12 H 4.951220 0.000000 13 H 1.805035 3.693506 0.000000 14 H 3.691697 1.805012 2.095887 0.000000 15 H 2.426301 4.225314 3.049147 3.788405 0.000000 16 H 4.223116 2.427452 3.790922 3.050428 2.414445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292116 0.694612 0.293319 2 6 0 -0.422119 1.411255 -0.492319 3 6 0 -0.421427 -1.408605 -0.492907 4 6 0 -1.298152 -0.693736 0.286722 5 6 0 1.527069 0.689837 0.228947 6 1 0 2.043028 1.209902 -0.556238 7 1 0 1.440660 1.225152 1.152257 8 6 0 1.521600 -0.692791 0.232503 9 1 0 2.037958 -1.220184 -0.547574 10 1 0 1.430242 -1.222130 1.158830 11 1 0 -0.349602 -2.474015 -0.374329 12 1 0 -0.354049 2.477203 -0.376595 13 1 0 -0.125871 -1.047312 -1.457202 14 1 0 -0.127262 1.048574 -1.456250 15 1 0 -1.845810 -1.207517 1.055454 16 1 0 -1.838423 1.206902 1.064063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4548400 3.6319938 2.3595189 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6192392676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000251 -0.000009 0.004853 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603272673 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000711469 -0.000734273 0.002404181 2 6 0.002194548 0.001430924 -0.005008699 3 6 0.003091742 0.000909031 -0.004220578 4 6 -0.001209449 -0.000560869 -0.000765446 5 6 -0.001466831 -0.000817284 0.004231207 6 1 0.000022928 -0.000478944 -0.000461130 7 1 0.000016090 -0.000253520 0.000073672 8 6 -0.001307637 -0.000136608 0.004042665 9 1 -0.000302126 0.000394203 -0.000451391 10 1 -0.000134059 0.000170914 0.000009773 11 1 -0.000080333 0.000108093 0.000707117 12 1 0.000073509 -0.000018818 0.000149082 13 1 -0.000126304 -0.000148197 -0.000025196 14 1 -0.000359545 0.000002214 0.000185905 15 1 0.000170886 -0.000149064 -0.000416746 16 1 0.000128049 0.000282196 -0.000454415 ------------------------------------------------------------------- Cartesian Forces: Max 0.005008699 RMS 0.001516703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436152 RMS 0.000701450 Search for a local minimum. Step number 11 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 10 11 DE= -1.58D-04 DEPred=-1.76D-04 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 1.0091D+00 2.4419D-01 Trust test= 8.98D-01 RLast= 8.14D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00447 0.00526 0.00657 0.00794 Eigenvalues --- 0.01918 0.02569 0.02701 0.02823 0.03129 Eigenvalues --- 0.04377 0.05881 0.06963 0.08330 0.08437 Eigenvalues --- 0.11566 0.11778 0.12850 0.13272 0.13707 Eigenvalues --- 0.14923 0.15487 0.15713 0.15936 0.19926 Eigenvalues --- 0.20065 0.28271 0.30644 0.31486 0.31582 Eigenvalues --- 0.31582 0.31875 0.35289 0.37096 0.37230 Eigenvalues --- 0.37231 0.37248 0.38838 0.48051 0.50508 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.57221181D-04 EMin= 3.43934553D-03 Quartic linear search produced a step of -0.08107. Iteration 1 RMS(Cart)= 0.01766820 RMS(Int)= 0.00034083 Iteration 2 RMS(Cart)= 0.00038897 RMS(Int)= 0.00020110 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020110 Iteration 1 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59636 0.00071 -0.00037 0.00786 0.00748 2.60384 R2 2.62365 0.00049 0.00042 -0.00793 -0.00752 2.61613 R3 2.03085 -0.00022 0.00003 -0.00049 -0.00046 2.03039 R4 4.15740 -0.00334 0.00000 0.00000 0.00000 4.15740 R5 2.03027 0.00002 -0.00001 0.00005 0.00003 2.03030 R6 2.02443 0.00013 -0.00006 0.00202 0.00196 2.02639 R7 2.59623 0.00151 -0.00031 0.00999 0.00968 2.60591 R8 4.14620 -0.00344 0.00000 0.00000 0.00000 4.14620 R9 2.03031 0.00004 -0.00002 0.00010 0.00009 2.03039 R10 2.02452 0.00003 -0.00004 0.00213 0.00210 2.02663 R11 2.03077 -0.00012 0.00003 -0.00032 -0.00029 2.03048 R12 2.02932 0.00001 0.00007 -0.00040 -0.00033 2.02899 R13 2.02345 0.00013 0.00007 -0.00025 -0.00019 2.02326 R14 2.61282 0.00001 0.00133 -0.00575 -0.00440 2.60842 R15 4.51379 -0.00091 -0.00167 0.04111 0.03944 4.55324 R16 2.02940 0.00002 0.00007 -0.00043 -0.00036 2.02904 R17 2.02353 0.00014 0.00007 -0.00022 -0.00015 2.02338 R18 4.50966 -0.00073 -0.00160 0.04044 0.03885 4.54851 A1 2.11955 -0.00015 -0.00024 -0.00156 -0.00290 2.11665 A2 2.07527 0.00009 -0.00003 -0.00818 -0.00904 2.06623 A3 2.06903 -0.00010 -0.00007 -0.00457 -0.00551 2.06352 A4 2.08983 0.00011 -0.00002 -0.00169 -0.00180 2.08803 A5 2.10856 0.00012 0.00029 -0.00919 -0.00920 2.09936 A6 1.99915 -0.00031 0.00020 -0.00229 -0.00220 1.99695 A7 2.08980 0.00005 -0.00009 -0.00278 -0.00299 2.08681 A8 2.10755 0.00019 0.00032 -0.00724 -0.00717 2.10038 A9 1.99909 -0.00032 0.00015 -0.00337 -0.00336 1.99573 A10 2.11793 0.00002 -0.00012 0.00339 0.00308 2.12102 A11 2.06792 -0.00015 0.00005 0.00126 0.00136 2.06928 A12 2.07416 0.00010 0.00010 -0.00210 -0.00195 2.07221 A13 2.01213 -0.00035 -0.00004 -0.00114 -0.00130 2.01082 A14 2.08067 0.00016 0.00010 -0.00064 -0.00057 2.08010 A15 1.31210 0.00008 -0.00071 0.01654 0.01582 1.32792 A16 2.09139 0.00013 0.00048 -0.00888 -0.00850 2.08289 A17 2.06847 -0.00042 -0.00022 0.00719 0.00701 2.07549 A18 1.72062 0.00041 -0.00033 0.00153 0.00120 1.72182 A19 2.07981 0.00031 0.00015 -0.00020 -0.00008 2.07973 A20 2.09081 0.00002 0.00045 -0.00926 -0.00890 2.08191 A21 1.72083 0.00018 -0.00044 0.00085 0.00041 1.72123 A22 2.01157 -0.00035 0.00000 -0.00077 -0.00089 2.01068 A23 1.31260 0.00015 -0.00062 0.01783 0.01721 1.32980 A24 2.07166 -0.00023 -0.00025 0.00602 0.00578 2.07744 A25 1.16281 -0.00138 0.00071 -0.01794 -0.01723 1.14559 A26 1.16653 -0.00125 0.00074 -0.01825 -0.01750 1.14903 D1 -3.00770 0.00062 0.00091 0.03961 0.04047 -2.96723 D2 0.59018 0.00088 -0.00034 0.07329 0.07284 0.66302 D3 -0.07918 -0.00030 -0.00089 -0.03885 -0.03961 -0.11880 D4 -2.76449 -0.00004 -0.00214 -0.00517 -0.00724 -2.77173 D5 0.01550 -0.00056 -0.00149 -0.06939 -0.07085 -0.05535 D6 2.92481 -0.00067 -0.00133 -0.05715 -0.05847 2.86634 D7 -2.91375 0.00033 0.00030 0.00923 0.00953 -2.90422 D8 -0.00444 0.00022 0.00046 0.02146 0.02191 0.01747 D9 -1.77261 0.00039 0.00027 -0.02370 -0.02332 -1.79592 D10 1.80308 0.00054 -0.00087 0.00808 0.00724 1.81032 D11 2.98738 0.00017 0.00139 0.06106 0.06239 3.04978 D12 0.07888 0.00031 0.00124 0.04834 0.04956 0.12844 D13 -0.61326 -0.00012 0.00238 0.02679 0.02919 -0.58408 D14 2.76142 0.00003 0.00223 0.01408 0.01636 2.77778 D15 1.78065 -0.00058 -0.00063 -0.00297 -0.00371 1.77694 D16 -1.79764 -0.00077 0.00025 -0.03535 -0.03513 -1.83277 D17 0.00546 -0.00003 -0.00030 -0.00703 -0.00732 -0.00186 D18 2.65749 -0.00018 0.00107 -0.03039 -0.02928 2.62820 D19 -1.35235 -0.00031 0.00065 -0.02791 -0.02726 -1.37961 D20 -2.65126 0.00018 -0.00155 0.01767 0.01608 -2.63519 D21 0.00076 0.00003 -0.00018 -0.00569 -0.00588 -0.00512 D22 2.27411 -0.00010 -0.00060 -0.00321 -0.00385 2.27025 D23 1.36263 0.00029 -0.00129 0.01273 0.01143 1.37406 D24 -2.26853 0.00014 0.00008 -0.01063 -0.01053 -2.27906 D25 0.00481 0.00001 -0.00034 -0.00814 -0.00850 -0.00369 D26 -2.20350 0.00057 0.00051 0.00471 0.00515 -2.19834 D27 -0.26542 0.00024 0.00015 0.01082 0.01095 -0.25447 D28 2.01888 0.00049 0.00035 0.00521 0.00543 2.02431 D29 -2.02712 -0.00016 0.00018 -0.00134 -0.00104 -2.02817 D30 2.19617 -0.00045 -0.00006 -0.00149 -0.00149 2.19468 D31 0.25873 -0.00013 0.00023 -0.00882 -0.00860 0.25013 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.090101 0.001800 NO RMS Displacement 0.017691 0.001200 NO Predicted change in Energy=-1.308708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193304 0.623316 0.405102 2 6 0 1.156025 0.349753 0.349798 3 6 0 0.195012 3.002566 0.350852 4 6 0 -0.664692 1.924606 0.373653 5 6 0 1.756976 1.339344 -1.520916 6 1 0 2.797934 1.157568 -1.330706 7 1 0 1.271098 0.608732 -2.134465 8 6 0 1.288639 2.637768 -1.515928 9 1 0 1.974333 3.440505 -1.320182 10 1 0 0.449597 2.894264 -2.129667 11 1 0 -0.201868 3.994960 0.241061 12 1 0 1.487607 -0.663082 0.213677 13 1 0 1.135132 2.956733 0.864868 14 1 0 1.857101 0.980952 0.859645 15 1 0 -1.705039 2.089125 0.161210 16 1 0 -0.884769 -0.172843 0.199135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377891 0.000000 3 C 2.411340 2.821518 0.000000 4 C 1.384395 2.407434 1.378989 0.000000 5 C 2.832989 2.200000 2.951194 3.129919 0.000000 6 H 3.499422 2.484456 3.606502 3.934840 1.073693 7 H 2.931567 2.500375 3.614582 3.430665 1.070661 8 C 3.153494 2.955255 2.194074 2.809736 1.380315 9 H 3.951177 3.607105 2.479945 3.483027 2.121889 10 H 3.463463 3.622337 2.495899 2.906628 2.120753 11 H 3.375643 3.891431 1.074437 2.125595 3.740846 12 H 2.125306 1.074389 3.889293 3.369586 2.662909 13 H 2.724144 2.657457 1.072445 2.132122 2.948661 14 H 2.130416 1.072317 2.666146 2.736076 2.409468 15 H 2.119769 3.353605 2.116726 1.074486 3.921385 16 H 1.074438 2.112024 3.357405 2.116171 3.496298 6 7 8 9 10 6 H 0.000000 7 H 1.810657 0.000000 8 C 2.122091 2.121293 0.000000 9 H 2.426980 3.029280 1.073722 0.000000 10 H 3.028059 2.428692 1.070727 1.810652 0.000000 11 H 4.418151 4.390820 2.674059 2.735096 2.693750 12 H 2.723388 2.679209 3.731854 4.407840 4.384454 13 H 3.289750 3.811509 2.406967 2.390133 3.072637 14 H 2.390397 3.073539 2.951531 3.288585 3.818091 15 H 4.834292 4.039688 3.475040 4.190289 3.246355 16 H 4.203892 3.271744 3.945209 4.851708 4.075659 11 12 13 14 15 11 H 0.000000 12 H 4.955042 0.000000 13 H 1.804056 3.694774 0.000000 14 H 3.702195 1.804619 2.103563 0.000000 15 H 2.428602 4.215494 3.051958 3.795352 0.000000 16 H 4.223588 2.422543 3.783840 3.047190 2.406404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320910 0.668780 0.281801 2 6 0 -0.449231 1.403882 -0.491753 3 6 0 -0.394542 -1.417102 -0.496337 4 6 0 -1.271926 -0.714592 0.302590 5 6 0 1.511242 0.715539 0.231246 6 1 0 2.030122 1.252341 -0.540393 7 1 0 1.417268 1.233968 1.163295 8 6 0 1.536277 -0.664531 0.224454 9 1 0 2.072820 -1.174228 -0.553499 10 1 0 1.466027 -1.194211 1.152334 11 1 0 -0.322839 -2.484273 -0.394271 12 1 0 -0.399809 2.470106 -0.369139 13 1 0 -0.131754 -1.047253 -1.468085 14 1 0 -0.165238 1.056042 -1.465518 15 1 0 -1.779550 -1.234762 1.093957 16 1 0 -1.852509 1.170409 1.069321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4507648 3.6256846 2.3601716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5122974583 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.000531 -0.001475 -0.009762 Ang= -1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602958347 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0020 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 0.000674474 -0.001898466 -0.008339888 2 6 0.003054435 0.002867728 -0.002684120 3 6 0.001753399 -0.002742919 -0.004718664 4 6 0.000135860 0.004259238 0.003895411 5 6 -0.000275005 -0.005974907 0.006291293 6 1 0.000090898 -0.000790746 0.000300920 7 1 -0.000002725 -0.001118180 0.000425767 8 6 -0.003865875 0.004265532 0.005201847 9 1 -0.000437743 0.000694345 0.000198777 10 1 -0.000568477 0.001017500 0.000521653 11 1 0.000378241 -0.000043529 -0.001699602 12 1 -0.000013031 -0.000122870 0.000449281 13 1 -0.000435886 -0.000123436 -0.000647770 14 1 0.000246296 0.000034433 -0.001375250 15 1 -0.000174472 -0.000073611 0.000995802 16 1 -0.000560389 -0.000250113 0.001184543 ------------------------------------------------------------------- Cartesian Forces: Max 0.008339888 RMS 0.002554646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006144537 RMS 0.001382636 Search for a local minimum. Step number 12 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 DE= 3.14D-04 DEPred=-1.31D-04 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.85D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00343 0.00484 0.00527 0.00847 0.00899 Eigenvalues --- 0.02315 0.02702 0.02836 0.03089 0.03344 Eigenvalues --- 0.04113 0.05919 0.07003 0.08446 0.08469 Eigenvalues --- 0.10983 0.11568 0.12715 0.13314 0.13750 Eigenvalues --- 0.14783 0.15398 0.15651 0.15978 0.19886 Eigenvalues --- 0.20153 0.28622 0.30362 0.31490 0.31582 Eigenvalues --- 0.31584 0.31959 0.35282 0.37096 0.37230 Eigenvalues --- 0.37241 0.37246 0.38766 0.48911 0.52737 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.81380308D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.22584 0.77416 Iteration 1 RMS(Cart)= 0.01282503 RMS(Int)= 0.00016970 Iteration 2 RMS(Cart)= 0.00023003 RMS(Int)= 0.00005886 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005886 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60384 0.00082 -0.00579 0.00154 -0.00427 2.59957 R2 2.61613 0.00250 0.00582 0.00229 0.00811 2.62424 R3 2.03039 0.00032 0.00036 -0.00035 0.00001 2.03040 R4 4.15740 -0.00614 0.00000 0.00000 0.00000 4.15740 R5 2.03030 0.00005 -0.00003 0.00008 0.00005 2.03035 R6 2.02639 -0.00029 -0.00152 -0.00043 -0.00196 2.02443 R7 2.60591 -0.00202 -0.00749 0.00161 -0.00587 2.60004 R8 4.14620 -0.00488 0.00000 0.00000 0.00000 4.14620 R9 2.03039 -0.00001 -0.00007 0.00008 0.00002 2.03041 R10 2.02663 -0.00001 -0.00163 -0.00037 -0.00198 2.02465 R11 2.03048 -0.00004 0.00022 -0.00036 -0.00013 2.03035 R12 2.02899 0.00028 0.00026 0.00011 0.00037 2.02936 R13 2.02326 0.00052 0.00015 0.00046 0.00061 2.02386 R14 2.60842 0.00532 0.00341 0.00083 0.00424 2.61266 R15 4.55324 -0.00162 -0.03054 -0.00430 -0.03484 4.51840 R16 2.02904 0.00028 0.00028 0.00012 0.00040 2.02944 R17 2.02338 0.00039 0.00012 0.00042 0.00053 2.02392 R18 4.54851 -0.00196 -0.03008 -0.00467 -0.03473 4.51378 A1 2.11665 0.00025 0.00224 0.00064 0.00305 2.11970 A2 2.06623 0.00049 0.00700 -0.00021 0.00708 2.07331 A3 2.06352 -0.00020 0.00427 -0.00168 0.00287 2.06640 A4 2.08803 -0.00007 0.00139 0.00108 0.00256 2.09058 A5 2.09936 0.00066 0.00712 -0.00116 0.00591 2.10527 A6 1.99695 -0.00036 0.00171 -0.00031 0.00148 1.99842 A7 2.08681 0.00014 0.00231 0.00071 0.00308 2.08989 A8 2.10038 0.00039 0.00555 -0.00125 0.00435 2.10473 A9 1.99573 -0.00024 0.00260 -0.00064 0.00202 1.99775 A10 2.12102 -0.00038 -0.00239 0.00019 -0.00230 2.11871 A11 2.06928 -0.00007 -0.00105 -0.00233 -0.00344 2.06585 A12 2.07221 0.00027 0.00151 -0.00084 0.00061 2.07282 A13 2.01082 -0.00067 0.00101 -0.00321 -0.00220 2.00862 A14 2.08010 0.00040 0.00044 0.00453 0.00500 2.08510 A15 1.32792 -0.00022 -0.01224 0.00200 -0.01024 1.31768 A16 2.08289 0.00064 0.00658 -0.00036 0.00619 2.08908 A17 2.07549 -0.00047 -0.00543 -0.00308 -0.00849 2.06700 A18 1.72182 -0.00013 -0.00093 0.00049 -0.00043 1.72139 A19 2.07973 0.00012 0.00007 0.00505 0.00512 2.08485 A20 2.08191 0.00104 0.00689 -0.00044 0.00642 2.08833 A21 1.72123 -0.00033 -0.00031 -0.00096 -0.00123 1.72000 A22 2.01068 -0.00080 0.00069 -0.00310 -0.00242 2.00826 A23 1.32980 0.00009 -0.01332 0.00295 -0.01034 1.31946 A24 2.07744 -0.00067 -0.00448 -0.00325 -0.00774 2.06970 A25 1.14559 -0.00154 0.01334 0.00207 0.01540 1.16099 A26 1.14903 -0.00231 0.01355 0.00191 0.01546 1.16449 D1 -2.96723 -0.00107 -0.03133 -0.00975 -0.04107 -3.00830 D2 0.66302 -0.00149 -0.05639 -0.00879 -0.06516 0.59786 D3 -0.11880 0.00098 0.03067 -0.01492 0.01575 -0.10305 D4 -2.77173 0.00056 0.00561 -0.01395 -0.00835 -2.78008 D5 -0.05535 0.00226 0.05485 0.00665 0.06149 0.00615 D6 2.86634 0.00135 0.04527 -0.00905 0.03623 2.90257 D7 -2.90422 0.00010 -0.00738 0.01157 0.00421 -2.90001 D8 0.01747 -0.00081 -0.01696 -0.00413 -0.02105 -0.00359 D9 -1.79592 0.00112 0.01805 0.00614 0.02421 -1.77171 D10 1.81032 0.00067 -0.00561 0.00668 0.00111 1.81143 D11 3.04978 -0.00188 -0.04830 0.00004 -0.04825 3.00152 D12 0.12844 -0.00093 -0.03837 0.01595 -0.02240 0.10605 D13 -0.58408 -0.00126 -0.02260 -0.00282 -0.02540 -0.60947 D14 2.77778 -0.00031 -0.01266 0.01310 0.00046 2.77824 D15 1.77694 -0.00029 0.00287 0.00178 0.00468 1.78162 D16 -1.83277 0.00039 0.02719 -0.00056 0.02664 -1.80613 D17 -0.00186 0.00003 0.00567 -0.00391 0.00176 -0.00010 D18 2.62820 0.00057 0.02267 -0.00156 0.02112 2.64933 D19 -1.37961 0.00009 0.02110 -0.00701 0.01408 -1.36553 D20 -2.63519 -0.00058 -0.01245 -0.00507 -0.01752 -2.65271 D21 -0.00512 -0.00004 0.00455 -0.00271 0.00184 -0.00328 D22 2.27025 -0.00051 0.00298 -0.00816 -0.00520 2.26505 D23 1.37406 -0.00028 -0.00885 -0.00115 -0.01002 1.36404 D24 -2.27906 0.00027 0.00815 0.00121 0.00935 -2.26972 D25 -0.00369 -0.00021 0.00658 -0.00424 0.00231 -0.00138 D26 -2.19834 0.00047 -0.00399 0.01313 0.00910 -2.18924 D27 -0.25447 -0.00038 -0.00848 0.01061 0.00209 -0.25238 D28 2.02431 0.00004 -0.00421 0.00847 0.00423 2.02854 D29 -2.02817 -0.00051 0.00081 0.00527 0.00608 -2.02209 D30 2.19468 -0.00071 0.00115 -0.00024 0.00092 2.19560 D31 0.25013 0.00014 0.00666 0.00167 0.00834 0.25847 Item Value Threshold Converged? Maximum Force 0.005005 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.054592 0.001800 NO RMS Displacement 0.012803 0.001200 NO Predicted change in Energy=-3.620049D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192627 0.620792 0.382720 2 6 0 1.154869 0.346178 0.348031 3 6 0 0.192850 3.000367 0.349177 4 6 0 -0.666159 1.926245 0.386845 5 6 0 1.760074 1.339934 -1.519099 6 1 0 2.797921 1.152311 -1.316838 7 1 0 1.275088 0.602358 -2.125542 8 6 0 1.290831 2.640421 -1.515989 9 1 0 1.970287 3.446486 -1.311223 10 1 0 0.447504 2.900890 -2.122634 11 1 0 -0.199617 3.992585 0.223060 12 1 0 1.489979 -0.666798 0.221731 13 1 0 1.140826 2.958130 0.846619 14 1 0 1.855387 0.987320 0.843869 15 1 0 -1.709413 2.091418 0.190098 16 1 0 -0.888017 -0.174369 0.186309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375631 0.000000 3 C 2.410829 2.823154 0.000000 4 C 1.388689 2.411278 1.375883 0.000000 5 C 2.819064 2.200000 2.950200 3.140540 0.000000 6 H 3.480573 2.474119 3.602404 3.937177 1.073890 7 H 2.906184 2.489708 3.611913 3.439942 1.070982 8 C 3.143985 2.959157 2.194075 2.821459 1.382558 9 H 3.941090 3.609701 2.472899 3.485028 2.127196 10 H 3.447523 3.623687 2.486885 2.913360 2.126894 11 H 3.375579 3.891855 1.074446 2.124676 3.729888 12 H 2.124845 1.074417 3.891900 3.376398 2.670283 13 H 2.730651 2.659150 1.071397 2.131051 2.932345 14 H 2.131048 1.071281 2.657274 2.729221 2.391033 15 H 2.121434 3.357814 2.114261 1.074416 3.939977 16 H 1.074442 2.114357 3.357641 2.121795 3.494841 6 7 8 9 10 6 H 0.000000 7 H 1.809826 0.000000 8 C 2.127312 2.127323 0.000000 9 H 2.438903 3.038994 1.073933 0.000000 10 H 3.038305 2.442980 1.071010 1.809678 0.000000 11 H 4.407231 4.379992 2.659713 2.713067 2.666992 12 H 2.717916 2.677055 3.741260 4.415852 4.394451 13 H 3.269174 3.794921 2.388589 2.362791 3.049662 14 H 2.363102 3.049974 2.936051 3.271868 3.800530 15 H 4.844465 4.060386 3.494796 4.198854 3.264394 16 H 4.195912 3.259905 3.945661 4.850062 4.070879 11 12 13 14 15 11 H 0.000000 12 H 4.956267 0.000000 13 H 1.804359 3.694929 0.000000 14 H 3.693246 1.804629 2.096353 0.000000 15 H 2.427964 4.224318 3.050586 3.788700 0.000000 16 H 4.223595 2.428705 3.790088 3.050930 2.410082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304372 0.677873 0.291175 2 6 0 -0.442022 1.407752 -0.493675 3 6 0 -0.401001 -1.415104 -0.493338 4 6 0 -1.286901 -0.710704 0.289002 5 6 0 1.513891 0.708892 0.231582 6 1 0 2.026303 1.246271 -0.544238 7 1 0 1.412683 1.236002 1.158359 8 6 0 1.533664 -0.673521 0.228526 9 1 0 2.061200 -1.192377 -0.549823 10 1 0 1.450617 -1.206679 1.153679 11 1 0 -0.320523 -2.480554 -0.380321 12 1 0 -0.392472 2.475191 -0.381918 13 1 0 -0.115080 -1.048487 -1.458601 14 1 0 -0.144071 1.047666 -1.457629 15 1 0 -1.812618 -1.229011 1.069610 16 1 0 -1.845592 1.180845 1.071257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4466327 3.6322778 2.3588544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5374862649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000178 0.001211 0.002776 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603304145 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0020 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 0.000487965 -0.000240934 -0.000031630 2 6 0.000967533 0.002502190 -0.003865640 3 6 0.002292698 -0.000714969 -0.003356485 4 6 0.000226029 0.000393216 -0.001412910 5 6 -0.001058976 -0.001993911 0.003882862 6 1 0.000038176 -0.000036132 -0.000176961 7 1 0.000071290 -0.000095601 0.000016869 8 6 -0.002319332 0.000202361 0.004203352 9 1 0.000004534 0.000019516 -0.000082994 10 1 -0.000123551 0.000116783 0.000090372 11 1 -0.000005809 -0.000042471 -0.000083717 12 1 0.000001441 0.000089796 -0.000364559 13 1 -0.000149871 -0.000064706 0.000081319 14 1 -0.000167882 -0.000060894 0.000215900 15 1 -0.000167952 -0.000010315 0.000498260 16 1 -0.000096294 -0.000063929 0.000385961 ------------------------------------------------------------------- Cartesian Forces: Max 0.004203352 RMS 0.001336418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003831156 RMS 0.000706126 Search for a local minimum. Step number 13 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 DE= -3.46D-04 DEPred=-3.62D-04 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4173D-01 Trust test= 9.55D-01 RLast= 1.47D-01 DXMaxT set to 4.42D-01 ITU= 1 -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00362 0.00485 0.00804 0.00969 0.01865 Eigenvalues --- 0.02340 0.02516 0.02776 0.03019 0.03538 Eigenvalues --- 0.04277 0.05929 0.06866 0.08405 0.08626 Eigenvalues --- 0.10032 0.11621 0.12955 0.13506 0.13850 Eigenvalues --- 0.14900 0.15513 0.15764 0.15961 0.19978 Eigenvalues --- 0.20449 0.28842 0.31214 0.31513 0.31582 Eigenvalues --- 0.31587 0.32737 0.35334 0.37149 0.37230 Eigenvalues --- 0.37242 0.37245 0.39107 0.47991 0.52666 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.66583464D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.33997 0.13395 0.52608 Iteration 1 RMS(Cart)= 0.00611828 RMS(Int)= 0.00003989 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00002270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002270 Iteration 1 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59957 -0.00043 -0.00111 0.00268 0.00157 2.60113 R2 2.62424 -0.00006 -0.00140 0.00177 0.00037 2.62462 R3 2.03040 0.00004 0.00024 -0.00031 -0.00008 2.03032 R4 4.15740 -0.00383 0.00000 0.00000 0.00000 4.15740 R5 2.03035 -0.00004 -0.00005 0.00002 -0.00003 2.03032 R6 2.02443 -0.00003 0.00026 0.00004 0.00030 2.02473 R7 2.60004 -0.00042 -0.00122 0.00259 0.00138 2.60142 R8 4.14620 -0.00368 0.00000 0.00000 0.00000 4.14620 R9 2.03041 -0.00003 -0.00006 0.00004 -0.00001 2.03039 R10 2.02465 -0.00005 0.00020 -0.00006 0.00014 2.02478 R11 2.03035 0.00007 0.00024 -0.00031 -0.00007 2.03028 R12 2.02936 0.00001 -0.00007 0.00013 0.00006 2.02941 R13 2.02386 0.00002 -0.00030 0.00060 0.00030 2.02417 R14 2.61266 0.00004 -0.00048 0.00135 0.00086 2.61352 R15 4.51840 -0.00081 0.00224 0.00120 0.00345 4.52185 R16 2.02944 0.00000 -0.00007 0.00012 0.00005 2.02949 R17 2.02392 0.00007 -0.00027 0.00062 0.00034 2.02426 R18 4.51378 -0.00078 0.00248 0.00065 0.00312 4.51690 A1 2.11970 -0.00024 -0.00049 0.00064 0.00026 2.11997 A2 2.07331 0.00019 0.00009 0.00115 0.00131 2.07461 A3 2.06640 0.00004 0.00100 -0.00056 0.00052 2.06692 A4 2.09058 -0.00008 -0.00074 0.00160 0.00086 2.09145 A5 2.10527 0.00025 0.00094 -0.00174 -0.00076 2.10451 A6 1.99842 -0.00014 0.00019 0.00037 0.00057 1.99899 A7 2.08989 -0.00004 -0.00046 0.00123 0.00078 2.09067 A8 2.10473 0.00030 0.00090 -0.00260 -0.00166 2.10307 A9 1.99775 -0.00022 0.00043 0.00000 0.00044 1.99819 A10 2.11871 -0.00030 -0.00010 0.00072 0.00061 2.11932 A11 2.06585 0.00008 0.00155 0.00007 0.00156 2.06741 A12 2.07282 0.00026 0.00063 0.00168 0.00225 2.07506 A13 2.00862 -0.00013 0.00214 -0.00389 -0.00174 2.00688 A14 2.08510 -0.00014 -0.00300 0.00527 0.00227 2.08737 A15 1.31768 0.00028 -0.00156 0.00579 0.00423 1.32191 A16 2.08908 0.00029 0.00039 -0.00135 -0.00094 2.08813 A17 2.06700 0.00008 0.00191 -0.00343 -0.00151 2.06549 A18 1.72139 -0.00044 -0.00035 -0.00028 -0.00064 1.72075 A19 2.08485 -0.00025 -0.00334 0.00498 0.00164 2.08650 A20 2.08833 0.00027 0.00045 -0.00118 -0.00072 2.08761 A21 1.72000 0.00021 0.00060 0.00084 0.00143 1.72144 A22 2.00826 -0.00005 0.00206 -0.00414 -0.00206 2.00620 A23 1.31946 -0.00006 -0.00223 0.00504 0.00282 1.32228 A24 2.06970 -0.00025 0.00207 -0.00335 -0.00128 2.06842 A25 1.16099 -0.00147 -0.00110 -0.00029 -0.00138 1.15960 A26 1.16449 -0.00154 -0.00100 -0.00054 -0.00154 1.16295 D1 -3.00830 0.00041 0.00582 0.00419 0.01001 -2.99829 D2 0.59786 0.00039 0.00469 0.00352 0.00821 0.60607 D3 -0.10305 0.00033 0.01045 0.01013 0.02057 -0.08248 D4 -2.78008 0.00030 0.00932 0.00946 0.01877 -2.76131 D5 0.00615 -0.00022 -0.00331 -0.00271 -0.00603 0.00012 D6 2.90257 0.00002 0.00685 0.00906 0.01590 2.91847 D7 -2.90001 -0.00015 -0.00779 -0.00885 -0.01664 -2.91665 D8 -0.00359 0.00009 0.00237 0.00292 0.00529 0.00170 D9 -1.77171 0.00007 -0.00371 -0.00167 -0.00539 -1.77710 D10 1.81143 0.00004 -0.00454 -0.00266 -0.00720 1.80423 D11 3.00152 -0.00019 -0.00097 0.00504 0.00408 3.00560 D12 0.10605 -0.00041 -0.01129 -0.00656 -0.01785 0.08819 D13 -0.60947 -0.00015 0.00141 0.00173 0.00314 -0.60634 D14 2.77824 -0.00037 -0.00891 -0.00987 -0.01879 2.75944 D15 1.78162 -0.00050 -0.00114 -0.00237 -0.00349 1.77813 D16 -1.80613 -0.00043 0.00089 -0.00516 -0.00426 -1.81038 D17 -0.00010 0.00003 0.00269 0.00157 0.00426 0.00416 D18 2.64933 -0.00004 0.00146 -0.00033 0.00113 2.65045 D19 -1.36553 -0.00001 0.00504 -0.00486 0.00018 -1.36535 D20 -2.65271 0.00003 0.00311 0.00255 0.00566 -2.64705 D21 -0.00328 -0.00005 0.00188 0.00064 0.00252 -0.00076 D22 2.26505 -0.00001 0.00546 -0.00389 0.00158 2.26663 D23 1.36404 0.00011 0.00060 0.00826 0.00886 1.37290 D24 -2.26972 0.00004 -0.00063 0.00636 0.00573 -2.26399 D25 -0.00138 0.00007 0.00295 0.00183 0.00478 0.00340 D26 -2.18924 0.00013 -0.00872 0.00338 -0.00532 -2.19457 D27 -0.25238 0.00012 -0.00714 0.00197 -0.00516 -0.25754 D28 2.02854 0.00018 -0.00565 -0.00231 -0.00795 2.02059 D29 -2.02209 -0.00055 -0.00346 -0.00499 -0.00847 -2.03056 D30 2.19560 -0.00024 0.00018 -0.01012 -0.00996 2.18564 D31 0.25847 -0.00018 -0.00098 -0.00807 -0.00906 0.24942 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.020559 0.001800 NO RMS Displacement 0.006113 0.001200 NO Predicted change in Energy=-2.985802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.194977 0.621985 0.380279 2 6 0 1.153025 0.345757 0.345118 3 6 0 0.192222 3.002537 0.348271 4 6 0 -0.667589 1.927987 0.381905 5 6 0 1.767168 1.339553 -1.519070 6 1 0 2.805579 1.154600 -1.317082 7 1 0 1.285967 0.600735 -2.127299 8 6 0 1.291299 2.638115 -1.515380 9 1 0 1.966214 3.448929 -1.314249 10 1 0 0.445905 2.893747 -2.121526 11 1 0 -0.198992 3.995466 0.223924 12 1 0 1.487882 -0.666356 0.211568 13 1 0 1.138680 2.957501 0.848505 14 1 0 1.853389 0.983707 0.845611 15 1 0 -1.713432 2.094122 0.200509 16 1 0 -0.892558 -0.174116 0.196052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376461 0.000000 3 C 2.412048 2.825178 0.000000 4 C 1.388887 2.412351 1.376613 0.000000 5 C 2.823551 2.199999 2.955153 3.144519 0.000000 6 H 3.488272 2.479530 3.608033 3.943042 1.073920 7 H 2.912317 2.489082 3.618477 3.445879 1.071143 8 C 3.141228 2.955584 2.194076 2.818016 1.383014 9 H 3.941292 3.611711 2.471899 3.482402 2.128624 10 H 3.439572 3.616158 2.485173 2.905121 2.127019 11 H 3.377105 3.893971 1.074438 2.125796 3.735998 12 H 2.126100 1.074401 3.893353 3.377231 2.663977 13 H 2.729929 2.659852 1.071469 2.130780 2.935671 14 H 2.131473 1.071440 2.661297 2.731670 2.392860 15 H 2.122549 3.360694 2.116263 1.074380 3.954858 16 H 1.074401 2.115868 3.360215 2.122261 3.508130 6 7 8 9 10 6 H 0.000000 7 H 1.808988 0.000000 8 C 2.129126 2.127296 0.000000 9 H 2.443048 3.039078 1.073957 0.000000 10 H 3.039707 2.442057 1.071192 1.808663 0.000000 11 H 4.412784 4.388342 2.662433 2.711604 2.670358 12 H 2.718267 2.667693 3.733700 4.415030 4.382165 13 H 3.273953 3.798875 2.390242 2.367239 3.050424 14 H 2.369201 3.050709 2.937225 3.279489 3.799101 15 H 4.858728 4.079864 3.502658 4.203545 3.270165 16 H 4.210852 3.277854 3.950554 4.855929 4.071171 11 12 13 14 15 11 H 0.000000 12 H 4.957648 0.000000 13 H 1.804671 3.695940 0.000000 14 H 3.697223 1.805080 2.099210 0.000000 15 H 2.430882 4.227147 3.049568 3.790962 0.000000 16 H 4.226964 2.430851 3.789281 3.050034 2.412210 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295949 0.694308 0.290676 2 6 0 -0.421785 1.413424 -0.492494 3 6 0 -0.419884 -1.411753 -0.493539 4 6 0 -1.295276 -0.694579 0.290306 5 6 0 1.526924 0.690850 0.228905 6 1 0 2.049458 1.218340 -0.546992 7 1 0 1.434786 1.222255 1.154360 8 6 0 1.522112 -0.692154 0.230889 9 1 0 2.044456 -1.224698 -0.541729 10 1 0 1.426957 -1.219786 1.158251 11 1 0 -0.354615 -2.478403 -0.382106 12 1 0 -0.352592 2.479241 -0.375950 13 1 0 -0.130716 -1.047532 -1.458822 14 1 0 -0.131134 1.051678 -1.458230 15 1 0 -1.841722 -1.206937 1.060488 16 1 0 -1.841730 1.205272 1.062280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4444372 3.6301790 2.3562218 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4592741659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000289 0.000380 0.006707 Ang= 0.77 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603308476 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0020 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 0.000356732 0.000174218 0.000318248 2 6 0.001129884 0.002831818 -0.004728681 3 6 0.002486516 -0.001600825 -0.004169081 4 6 0.000478717 0.000003271 0.000677535 5 6 -0.001850960 -0.002306879 0.004541974 6 1 0.000016979 0.000220593 0.000049186 7 1 0.000012566 -0.000008480 0.000070373 8 6 -0.002512347 0.000965237 0.003971390 9 1 0.000167151 -0.000133812 -0.000019865 10 1 0.000061268 0.000011036 0.000032609 11 1 -0.000071063 -0.000075498 -0.000071675 12 1 -0.000182822 -0.000043338 0.000280727 13 1 -0.000036092 -0.000028924 -0.000126911 14 1 -0.000099889 -0.000003925 -0.000106098 15 1 0.000029804 -0.000015520 -0.000377265 16 1 0.000013554 0.000011028 -0.000342465 ------------------------------------------------------------------- Cartesian Forces: Max 0.004728681 RMS 0.001525212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004215931 RMS 0.000787749 Search for a local minimum. Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 DE= -4.33D-06 DEPred=-2.99D-05 R= 1.45D-01 Trust test= 1.45D-01 RLast= 5.48D-02 DXMaxT set to 4.42D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00364 0.00481 0.00801 0.01557 0.01963 Eigenvalues --- 0.02378 0.02594 0.02964 0.03103 0.03344 Eigenvalues --- 0.04255 0.05918 0.06811 0.08406 0.08643 Eigenvalues --- 0.10112 0.11655 0.13350 0.13592 0.13937 Eigenvalues --- 0.14987 0.15613 0.15975 0.16114 0.20145 Eigenvalues --- 0.21508 0.28797 0.31306 0.31528 0.31583 Eigenvalues --- 0.31589 0.33386 0.35333 0.37194 0.37230 Eigenvalues --- 0.37244 0.37298 0.39329 0.53045 0.53323 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-7.79170447D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.45580 0.36774 0.04423 0.13224 Iteration 1 RMS(Cart)= 0.00328559 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60113 -0.00085 -0.00109 -0.00058 -0.00167 2.59947 R2 2.62462 -0.00088 -0.00064 0.00039 -0.00025 2.62436 R3 2.03032 0.00004 0.00010 0.00000 0.00011 2.03043 R4 4.15740 -0.00422 0.00000 0.00000 0.00000 4.15740 R5 2.03032 -0.00005 0.00000 -0.00007 -0.00006 2.03026 R6 2.02473 -0.00013 -0.00008 -0.00022 -0.00029 2.02444 R7 2.60142 -0.00070 -0.00099 -0.00042 -0.00142 2.60000 R8 4.14620 -0.00409 0.00000 0.00000 0.00000 4.14620 R9 2.03039 -0.00004 -0.00001 -0.00003 -0.00004 2.03035 R10 2.02478 -0.00018 0.00000 -0.00028 -0.00028 2.02450 R11 2.03028 0.00003 0.00010 0.00001 0.00011 2.03039 R12 2.02941 -0.00001 -0.00005 0.00004 -0.00001 2.02941 R13 2.02417 -0.00004 -0.00025 0.00014 -0.00011 2.02406 R14 2.61352 -0.00015 -0.00064 -0.00026 -0.00089 2.61263 R15 4.52185 -0.00089 -0.00095 0.00080 -0.00015 4.52170 R16 2.02949 0.00000 -0.00005 0.00005 0.00000 2.02949 R17 2.02426 -0.00006 -0.00026 0.00015 -0.00012 2.02414 R18 4.51690 -0.00078 -0.00071 0.00093 0.00022 4.51713 A1 2.11997 -0.00044 -0.00030 -0.00063 -0.00089 2.11907 A2 2.07461 0.00018 -0.00077 0.00040 -0.00033 2.07428 A3 2.06692 0.00019 -0.00006 0.00001 -0.00003 2.06689 A4 2.09145 -0.00030 -0.00068 -0.00072 -0.00141 2.09004 A5 2.10451 0.00041 0.00059 -0.00088 -0.00028 2.10422 A6 1.99899 -0.00015 -0.00028 -0.00014 -0.00043 1.99857 A7 2.09067 -0.00026 -0.00057 0.00054 -0.00003 2.09064 A8 2.10307 0.00042 0.00108 0.00038 0.00147 2.10454 A9 1.99819 -0.00011 -0.00015 0.00102 0.00087 1.99906 A10 2.11932 -0.00033 -0.00033 -0.00029 -0.00060 2.11872 A11 2.06741 0.00011 -0.00042 0.00013 -0.00027 2.06714 A12 2.07506 0.00013 -0.00107 0.00062 -0.00043 2.07463 A13 2.00688 0.00010 0.00151 -0.00081 0.00070 2.00758 A14 2.08737 -0.00043 -0.00204 0.00034 -0.00171 2.08567 A15 1.32191 -0.00001 -0.00259 0.00176 -0.00083 1.32109 A16 2.08813 0.00030 0.00055 0.00059 0.00115 2.08928 A17 2.06549 -0.00007 0.00139 -0.00122 0.00017 2.06566 A18 1.72075 -0.00003 0.00026 -0.00062 -0.00035 1.72040 A19 2.08650 -0.00033 -0.00179 0.00034 -0.00145 2.08505 A20 2.08761 0.00029 0.00044 0.00062 0.00106 2.08867 A21 1.72144 -0.00051 -0.00062 -0.00054 -0.00115 1.72028 A22 2.00620 0.00005 0.00167 -0.00081 0.00086 2.00706 A23 1.32228 0.00022 -0.00198 0.00171 -0.00027 1.32201 A24 2.06842 0.00018 0.00130 -0.00130 -0.00001 2.06842 A25 1.15960 -0.00167 0.00031 -0.00041 -0.00009 1.15951 A26 1.16295 -0.00169 0.00042 -0.00035 0.00008 1.16303 D1 -2.99829 0.00012 -0.00355 -0.00286 -0.00641 -3.00470 D2 0.60607 0.00024 -0.00260 0.00149 -0.00111 0.60496 D3 -0.08248 -0.00021 -0.00873 -0.00401 -0.01275 -0.09523 D4 -2.76131 -0.00009 -0.00778 0.00034 -0.00744 -2.76876 D5 0.00012 0.00006 0.00180 -0.00284 -0.00104 -0.00092 D6 2.91847 -0.00036 -0.00732 -0.00039 -0.00770 2.91077 D7 -2.91665 0.00038 0.00705 -0.00175 0.00530 -2.91135 D8 0.00170 -0.00004 -0.00206 0.00070 -0.00136 0.00035 D9 -1.77710 0.00025 0.00174 -0.00052 0.00122 -1.77588 D10 1.80423 0.00041 0.00276 0.00374 0.00651 1.81074 D11 3.00560 -0.00032 -0.00195 -0.00250 -0.00445 3.00115 D12 0.08819 0.00010 0.00711 -0.00490 0.00222 0.09041 D13 -0.60634 -0.00022 -0.00109 0.00248 0.00139 -0.60494 D14 2.75944 0.00020 0.00798 0.00008 0.00806 2.76751 D15 1.77813 -0.00011 0.00156 -0.00066 0.00091 1.77904 D16 -1.81038 -0.00007 0.00226 0.00396 0.00622 -1.80416 D17 0.00416 -0.00003 -0.00166 0.00019 -0.00147 0.00269 D18 2.65045 0.00002 -0.00047 0.00029 -0.00018 2.65028 D19 -1.36535 0.00001 0.00102 -0.00150 -0.00047 -1.36582 D20 -2.64705 0.00001 -0.00211 0.00013 -0.00198 -2.64903 D21 -0.00076 0.00005 -0.00092 0.00023 -0.00069 -0.00144 D22 2.26663 0.00004 0.00057 -0.00156 -0.00098 2.26565 D23 1.37290 -0.00007 -0.00457 0.00189 -0.00267 1.37023 D24 -2.26399 -0.00003 -0.00337 0.00199 -0.00138 -2.26537 D25 0.00340 -0.00004 -0.00189 0.00021 -0.00168 0.00172 D26 -2.19457 0.00006 0.00061 0.00158 0.00220 -2.19237 D27 -0.25754 0.00017 0.00099 0.00159 0.00259 -0.25496 D28 2.02059 0.00050 0.00286 0.00105 0.00391 2.02450 D29 -2.03056 -0.00018 0.00367 -0.00051 0.00316 -2.02739 D30 2.18564 0.00004 0.00545 -0.00103 0.00443 2.19007 D31 0.24942 -0.00011 0.00459 -0.00102 0.00358 0.25299 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.013051 0.001800 NO RMS Displacement 0.003288 0.001200 NO Predicted change in Energy=-1.074262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193818 0.621139 0.381569 2 6 0 1.153600 0.346520 0.345976 3 6 0 0.193197 3.000530 0.349855 4 6 0 -0.666619 1.926930 0.382952 5 6 0 1.763659 1.340348 -1.519536 6 1 0 2.802125 1.155142 -1.318089 7 1 0 1.281107 0.601587 -2.126659 8 6 0 1.290514 2.639402 -1.515472 9 1 0 1.968062 3.447760 -1.313295 10 1 0 0.445407 2.897810 -2.120733 11 1 0 -0.197214 3.993198 0.221167 12 1 0 1.488043 -0.666473 0.218474 13 1 0 1.140071 2.956089 0.849036 14 1 0 1.853244 0.986020 0.845166 15 1 0 -1.711319 2.093030 0.194738 16 1 0 -0.890277 -0.174764 0.191987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375578 0.000000 3 C 2.410869 2.822438 0.000000 4 C 1.388752 2.410862 1.375862 0.000000 5 C 2.821910 2.200000 2.952486 3.141621 0.000000 6 H 3.485638 2.478027 3.604719 3.939718 1.073915 7 H 2.909810 2.489024 3.615466 3.442138 1.071085 8 C 3.142515 2.956525 2.194075 2.818156 1.382542 9 H 3.941583 3.610293 2.473101 3.483062 2.127323 10 H 3.442871 3.618739 2.485552 2.906484 2.127184 11 H 3.375874 3.890827 1.074417 2.125084 3.729971 12 H 2.124430 1.074367 3.891118 3.375701 2.669077 13 H 2.729428 2.657650 1.071320 2.130853 2.934214 14 H 2.130380 1.071286 2.656941 2.729223 2.392779 15 H 2.122306 3.358709 2.115373 1.074436 3.947245 16 H 1.074457 2.114919 3.358769 2.122170 3.502606 6 7 8 9 10 6 H 0.000000 7 H 1.809338 0.000000 8 C 2.127664 2.127517 0.000000 9 H 2.439627 3.038778 1.073960 0.000000 10 H 3.038955 2.443577 1.071131 1.809111 0.000000 11 H 4.406802 4.381865 2.657445 2.709335 2.664082 12 H 2.721419 2.674032 3.738235 4.416294 4.388974 13 H 3.271432 3.797147 2.390360 2.367062 3.050489 14 H 2.368260 3.050717 2.936486 3.276019 3.799145 15 H 4.851748 4.070369 3.497764 4.200870 3.265050 16 H 4.205094 3.270129 3.948519 4.853726 4.071049 11 12 13 14 15 11 H 0.000000 12 H 4.955062 0.000000 13 H 1.805034 3.693461 0.000000 14 H 3.692813 1.804674 2.095185 0.000000 15 H 2.429785 4.225085 3.050148 3.788751 0.000000 16 H 4.225293 2.428762 3.788967 3.049749 2.411847 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301644 0.683950 0.290839 2 6 0 -0.434278 1.409148 -0.492730 3 6 0 -0.408502 -1.413171 -0.494444 4 6 0 -1.288786 -0.704743 0.290556 5 6 0 1.519557 0.702153 0.230240 6 1 0 2.037028 1.234612 -0.545650 7 1 0 1.421992 1.232032 1.155946 8 6 0 1.528609 -0.680360 0.229815 9 1 0 2.055293 -1.204947 -0.545300 10 1 0 1.439290 -1.211484 1.155694 11 1 0 -0.330287 -2.478672 -0.380589 12 1 0 -0.379012 2.476150 -0.379959 13 1 0 -0.122323 -1.046657 -1.459584 14 1 0 -0.140593 1.048448 -1.457768 15 1 0 -1.824495 -1.221542 1.065377 16 1 0 -1.846638 1.190204 1.066175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4480066 3.6314977 2.3586457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5331692957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000172 -0.000227 -0.004211 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603317686 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0020 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 -0.000026949 0.000085079 -0.000132084 2 6 0.001379437 0.002296848 -0.003941030 3 6 0.002375969 -0.000859226 -0.004353307 4 6 0.000061128 0.000092872 0.000203949 5 6 -0.001385114 -0.002367386 0.004206551 6 1 0.000017952 0.000040165 -0.000020088 7 1 0.000016252 -0.000014117 0.000054018 8 6 -0.002380333 0.000737740 0.004023903 9 1 0.000041763 -0.000018097 0.000001560 10 1 -0.000000200 0.000011188 0.000058492 11 1 -0.000069678 -0.000039932 0.000203045 12 1 0.000036881 0.000014128 -0.000166433 13 1 -0.000051041 -0.000007739 0.000000363 14 1 0.000005614 0.000023332 -0.000066611 15 1 0.000004095 -0.000003947 -0.000074551 16 1 -0.000025778 0.000009089 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353307 RMS 0.001413084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004018751 RMS 0.000714369 Search for a local minimum. Step number 15 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 15 DE= -9.21D-06 DEPred=-1.07D-05 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 7.4290D-01 7.5782D-02 Trust test= 8.57D-01 RLast= 2.53D-02 DXMaxT set to 4.42D-01 ITU= 1 0 1 -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00368 0.00487 0.01386 0.01699 0.02146 Eigenvalues --- 0.02348 0.02637 0.03006 0.03219 0.03580 Eigenvalues --- 0.04188 0.05925 0.06601 0.08266 0.08670 Eigenvalues --- 0.09855 0.11661 0.13085 0.13451 0.14082 Eigenvalues --- 0.14838 0.15626 0.15972 0.16123 0.20160 Eigenvalues --- 0.20711 0.29056 0.31349 0.31565 0.31583 Eigenvalues --- 0.31591 0.33631 0.35391 0.37143 0.37237 Eigenvalues --- 0.37244 0.37295 0.39378 0.51331 0.53270 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.19478830D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.29777 0.28828 0.29068 0.03266 0.09061 Iteration 1 RMS(Cart)= 0.00156909 RMS(Int)= 0.00000612 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59947 -0.00005 0.00037 -0.00069 -0.00031 2.59915 R2 2.62436 -0.00029 -0.00029 0.00029 0.00000 2.62436 R3 2.03043 0.00001 0.00000 0.00003 0.00003 2.03046 R4 4.15740 -0.00402 0.00000 0.00000 0.00000 4.15740 R5 2.03026 0.00002 0.00005 -0.00005 0.00000 2.03026 R6 2.02444 -0.00001 0.00014 -0.00026 -0.00012 2.02432 R7 2.60000 -0.00029 0.00027 -0.00082 -0.00055 2.59945 R8 4.14620 -0.00373 0.00000 0.00000 0.00000 4.14620 R9 2.03035 -0.00004 0.00002 -0.00007 -0.00005 2.03031 R10 2.02450 0.00002 0.00019 -0.00030 -0.00011 2.02439 R11 2.03039 0.00001 0.00000 0.00003 0.00002 2.03041 R12 2.02941 0.00001 -0.00003 0.00005 0.00002 2.02943 R13 2.02406 -0.00003 -0.00011 0.00008 -0.00002 2.02403 R14 2.61263 0.00022 0.00015 -0.00039 -0.00025 2.61238 R15 4.52170 -0.00091 -0.00060 0.00110 0.00050 4.52220 R16 2.02949 0.00001 -0.00004 0.00007 0.00003 2.02952 R17 2.02414 -0.00003 -0.00011 0.00009 -0.00003 2.02412 R18 4.51713 -0.00087 -0.00069 0.00072 0.00003 4.51716 A1 2.11907 -0.00020 0.00040 -0.00062 -0.00018 2.11889 A2 2.07428 0.00014 -0.00036 0.00055 0.00022 2.07449 A3 2.06689 0.00002 -0.00005 0.00010 0.00008 2.06697 A4 2.09004 -0.00004 0.00048 -0.00008 0.00039 2.09044 A5 2.10422 0.00030 0.00062 0.00004 0.00066 2.10489 A6 1.99857 -0.00020 0.00008 0.00061 0.00069 1.99926 A7 2.09064 -0.00012 -0.00041 -0.00052 -0.00092 2.08971 A8 2.10454 0.00031 -0.00023 -0.00042 -0.00065 2.10389 A9 1.99906 -0.00022 -0.00074 0.00023 -0.00051 1.99855 A10 2.11872 -0.00024 0.00018 -0.00054 -0.00035 2.11837 A11 2.06714 0.00008 -0.00016 -0.00007 -0.00021 2.06693 A12 2.07463 0.00011 -0.00053 0.00032 -0.00020 2.07443 A13 2.00758 0.00000 0.00062 -0.00059 0.00003 2.00761 A14 2.08567 -0.00020 -0.00031 -0.00002 -0.00033 2.08534 A15 1.32109 0.00004 -0.00134 0.00187 0.00053 1.32162 A16 2.08928 0.00020 -0.00041 0.00085 0.00045 2.08973 A17 2.06566 0.00000 0.00092 -0.00133 -0.00041 2.06524 A18 1.72040 -0.00012 0.00045 -0.00094 -0.00049 1.71991 A19 2.08505 -0.00020 -0.00029 -0.00012 -0.00041 2.08464 A20 2.08867 0.00018 -0.00043 0.00086 0.00044 2.08910 A21 1.72028 -0.00002 0.00033 -0.00051 -0.00018 1.72011 A22 2.00706 0.00001 0.00063 -0.00062 0.00001 2.00707 A23 1.32201 0.00002 -0.00126 0.00162 0.00036 1.32237 A24 2.06842 -0.00007 0.00096 -0.00137 -0.00040 2.06801 A25 1.15951 -0.00146 0.00030 -0.00031 -0.00001 1.15950 A26 1.16303 -0.00159 0.00026 -0.00048 -0.00022 1.16281 D1 -3.00470 0.00034 0.00175 0.00002 0.00177 -3.00293 D2 0.60496 0.00025 -0.00119 -0.00152 -0.00270 0.60225 D3 -0.09523 0.00017 0.00209 0.00023 0.00232 -0.09291 D4 -2.76876 0.00008 -0.00086 -0.00130 -0.00216 -2.77091 D5 -0.00092 0.00010 0.00207 0.00148 0.00355 0.00262 D6 2.91077 -0.00016 -0.00034 0.00009 -0.00026 2.91052 D7 -2.91135 0.00025 0.00178 0.00120 0.00298 -2.90836 D8 0.00035 0.00000 -0.00063 -0.00019 -0.00082 -0.00047 D9 -1.77588 0.00028 0.00050 -0.00013 0.00037 -1.77551 D10 1.81074 0.00016 -0.00238 -0.00142 -0.00381 1.80693 D11 3.00115 -0.00019 0.00173 0.00163 0.00336 3.00451 D12 0.09041 0.00007 0.00410 0.00308 0.00718 0.09760 D13 -0.60494 -0.00034 -0.00179 -0.00005 -0.00184 -0.60678 D14 2.76751 -0.00007 0.00058 0.00140 0.00198 2.76949 D15 1.77904 -0.00035 0.00057 -0.00037 0.00019 1.77923 D16 -1.80416 -0.00047 -0.00271 -0.00215 -0.00486 -1.80902 D17 0.00269 0.00000 -0.00028 0.00076 0.00047 0.00316 D18 2.65028 -0.00001 -0.00029 0.00086 0.00057 2.65085 D19 -1.36582 0.00000 0.00099 -0.00082 0.00017 -1.36565 D20 -2.64903 0.00001 -0.00025 0.00038 0.00013 -2.64890 D21 -0.00144 -0.00001 -0.00026 0.00048 0.00023 -0.00122 D22 2.26565 0.00000 0.00103 -0.00120 -0.00017 2.26547 D23 1.37023 -0.00002 -0.00159 0.00239 0.00080 1.37103 D24 -2.26537 -0.00004 -0.00160 0.00250 0.00090 -2.26447 D25 0.00172 -0.00003 -0.00032 0.00081 0.00050 0.00222 D26 -2.19237 0.00011 -0.00093 -0.00008 -0.00101 -2.19338 D27 -0.25496 0.00013 -0.00093 0.00024 -0.00069 -0.25565 D28 2.02450 0.00029 -0.00047 -0.00032 -0.00079 2.02372 D29 -2.02739 -0.00033 0.00063 -0.00209 -0.00146 -2.02885 D30 2.19007 -0.00012 0.00103 -0.00212 -0.00109 2.18898 D31 0.25299 -0.00015 0.00099 -0.00229 -0.00130 0.25169 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007641 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-2.870863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193894 0.621781 0.380914 2 6 0 1.153443 0.347403 0.346878 3 6 0 0.193426 3.000630 0.349635 4 6 0 -0.666600 1.927602 0.383792 5 6 0 1.763981 1.339523 -1.519386 6 1 0 2.802653 1.155388 -1.317962 7 1 0 1.281922 0.599810 -2.125718 8 6 0 1.290083 2.638166 -1.515821 9 1 0 1.967587 3.446790 -1.314470 10 1 0 0.444447 2.896111 -2.120516 11 1 0 -0.197958 3.993431 0.225210 12 1 0 1.488593 -0.664994 0.216541 13 1 0 1.140288 2.955529 0.848655 14 1 0 1.852988 0.987052 0.845884 15 1 0 -1.711002 2.093894 0.194031 16 1 0 -0.890176 -0.173849 0.189467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375412 0.000000 3 C 2.410376 2.821569 0.000000 4 C 1.388750 2.410590 1.375572 0.000000 5 C 2.821270 2.200000 2.952821 3.142554 0.000000 6 H 3.485715 2.478796 3.604700 3.940558 1.073926 7 H 2.908903 2.488765 3.616093 3.443459 1.071072 8 C 3.140955 2.955658 2.194075 2.818162 1.382412 9 H 3.940432 3.609586 2.473046 3.482954 2.126974 10 H 3.440524 3.617544 2.485072 2.905855 2.127320 11 H 3.375246 3.890322 1.074392 2.124246 3.733101 12 H 2.124517 1.074366 3.889983 3.375557 2.665965 13 H 2.728590 2.655989 1.071263 2.130159 2.933954 14 H 2.130574 1.071224 2.656107 2.728825 2.393044 15 H 2.122182 3.358368 2.115001 1.074448 3.947198 16 H 1.074471 2.114913 3.358149 2.122227 3.500717 6 7 8 9 10 6 H 0.000000 7 H 1.809354 0.000000 8 C 2.127356 2.127659 0.000000 9 H 2.438825 3.038676 1.073977 0.000000 10 H 3.038971 2.444256 1.071117 1.809119 0.000000 11 H 4.409029 4.385609 2.661240 2.712751 2.668187 12 H 2.719420 2.669948 3.735151 4.413638 4.385607 13 H 3.270810 3.796890 2.390378 2.367461 3.050197 14 H 2.369057 3.050654 2.936101 3.275755 3.798423 15 H 4.851804 4.070763 3.496618 4.199753 3.262919 16 H 4.204307 3.267513 3.945753 4.851563 4.067173 11 12 13 14 15 11 H 0.000000 12 H 4.954337 0.000000 13 H 1.804668 3.691758 0.000000 14 H 3.691873 1.805024 2.093526 0.000000 15 H 2.428686 4.224853 3.049722 3.788408 0.000000 16 H 4.224532 2.429094 3.788182 3.050167 2.411729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297701 0.689559 0.291484 2 6 0 -0.428150 1.410278 -0.493503 3 6 0 -0.414940 -1.411259 -0.494144 4 6 0 -1.292398 -0.699181 0.290209 5 6 0 1.522886 0.695867 0.229735 6 1 0 2.043127 1.224838 -0.546704 7 1 0 1.427602 1.227372 1.154732 8 6 0 1.525101 -0.686543 0.230418 9 1 0 2.049716 -1.213977 -0.544192 10 1 0 1.432608 -1.216878 1.156420 11 1 0 -0.345326 -2.477582 -0.382669 12 1 0 -0.365207 2.476713 -0.379415 13 1 0 -0.127309 -1.045605 -1.459115 14 1 0 -0.136307 1.047902 -1.458402 15 1 0 -1.829059 -1.213410 1.066097 16 1 0 -1.838631 1.198299 1.068056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4489668 3.6319675 2.3594273 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5549914065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000107 -0.000059 0.002273 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603318616 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0020 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 -0.000031806 -0.000029910 0.000085738 2 6 0.001413740 0.002132128 -0.004301096 3 6 0.002352838 -0.000658679 -0.003772156 4 6 -0.000060428 -0.000121159 -0.000260068 5 6 -0.001412700 -0.002283667 0.004227921 6 1 0.000008332 0.000007329 0.000012258 7 1 -0.000005339 0.000000945 0.000048671 8 6 -0.002337869 0.000924156 0.003915647 9 1 0.000006877 0.000001828 -0.000001258 10 1 0.000012636 -0.000004731 0.000032012 11 1 0.000040366 0.000021188 -0.000089811 12 1 0.000007571 0.000002971 0.000025814 13 1 0.000035503 0.000020738 -0.000033698 14 1 -0.000002869 -0.000006564 0.000006574 15 1 -0.000023960 -0.000008544 0.000068421 16 1 -0.000002892 0.000001971 0.000035031 ------------------------------------------------------------------- Cartesian Forces: Max 0.004301096 RMS 0.001385194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003864088 RMS 0.000699285 Search for a local minimum. Step number 16 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 15 16 DE= -9.30D-07 DEPred=-2.87D-06 R= 3.24D-01 Trust test= 3.24D-01 RLast= 1.29D-02 DXMaxT set to 4.42D-01 ITU= 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00401 0.00488 0.01665 0.02104 0.02260 Eigenvalues --- 0.02610 0.02820 0.03008 0.03560 0.03695 Eigenvalues --- 0.04142 0.05939 0.06259 0.08076 0.08678 Eigenvalues --- 0.09977 0.11658 0.12654 0.13586 0.14241 Eigenvalues --- 0.14832 0.15673 0.16014 0.16048 0.20356 Eigenvalues --- 0.21373 0.29790 0.31407 0.31583 0.31587 Eigenvalues --- 0.31664 0.33924 0.35513 0.37197 0.37240 Eigenvalues --- 0.37284 0.37294 0.39552 0.53166 0.54343 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.50069931D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57763 0.31976 0.05963 0.04012 0.00286 Iteration 1 RMS(Cart)= 0.00181187 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59915 -0.00006 0.00025 -0.00026 -0.00001 2.59914 R2 2.62436 -0.00016 -0.00001 0.00002 0.00001 2.62437 R3 2.03046 -0.00001 -0.00002 0.00002 0.00000 2.03046 R4 4.15740 -0.00386 0.00000 0.00000 0.00000 4.15740 R5 2.03026 0.00000 0.00001 -0.00001 0.00000 2.03026 R6 2.02432 0.00006 0.00007 -0.00008 -0.00001 2.02431 R7 2.59945 0.00008 0.00033 -0.00019 0.00015 2.59960 R8 4.14620 -0.00373 0.00000 0.00000 0.00000 4.14620 R9 2.03031 0.00002 0.00002 -0.00003 -0.00001 2.03030 R10 2.02439 0.00004 0.00007 -0.00003 0.00004 2.02444 R11 2.03041 0.00001 -0.00002 0.00004 0.00002 2.03043 R12 2.02943 0.00001 -0.00001 0.00002 0.00001 2.02944 R13 2.02403 -0.00003 0.00001 -0.00008 -0.00008 2.02396 R14 2.61238 0.00031 0.00015 -0.00011 0.00004 2.61242 R15 4.52220 -0.00095 -0.00024 -0.00015 -0.00039 4.52181 R16 2.02952 0.00001 -0.00002 0.00003 0.00001 2.02954 R17 2.02412 -0.00003 0.00001 -0.00009 -0.00009 2.02403 R18 4.51716 -0.00086 -0.00007 -0.00036 -0.00043 4.51673 A1 2.11889 -0.00018 0.00015 -0.00016 -0.00001 2.11888 A2 2.07449 0.00010 -0.00013 0.00027 0.00014 2.07463 A3 2.06697 0.00004 -0.00006 0.00006 0.00000 2.06697 A4 2.09044 -0.00003 -0.00007 0.00030 0.00024 2.09067 A5 2.10489 0.00026 -0.00024 0.00014 -0.00009 2.10479 A6 1.99926 -0.00024 -0.00028 0.00040 0.00012 1.99938 A7 2.08971 0.00000 0.00035 -0.00025 0.00010 2.08982 A8 2.10389 0.00029 0.00018 0.00009 0.00027 2.10417 A9 1.99855 -0.00024 0.00010 -0.00006 0.00005 1.99860 A10 2.11837 -0.00016 0.00019 0.00005 0.00024 2.11861 A11 2.06693 0.00002 0.00006 0.00001 0.00007 2.06700 A12 2.07443 0.00011 0.00003 0.00017 0.00020 2.07464 A13 2.00761 0.00001 0.00000 -0.00001 -0.00002 2.00760 A14 2.08534 -0.00017 0.00020 -0.00043 -0.00023 2.08511 A15 1.32162 -0.00004 -0.00029 0.00014 -0.00015 1.32146 A16 2.08973 0.00015 -0.00028 0.00044 0.00016 2.08989 A17 2.06524 -0.00008 0.00025 -0.00054 -0.00029 2.06495 A18 1.71991 0.00006 0.00027 0.00020 0.00047 1.72038 A19 2.08464 -0.00013 0.00023 -0.00021 0.00002 2.08467 A20 2.08910 0.00014 -0.00028 0.00035 0.00007 2.08917 A21 1.72011 -0.00009 0.00014 -0.00036 -0.00022 1.71988 A22 2.00707 0.00000 0.00000 0.00010 0.00011 2.00717 A23 1.32237 0.00003 -0.00022 0.00057 0.00035 1.32272 A24 2.06801 0.00001 0.00025 -0.00070 -0.00045 2.06756 A25 1.15950 -0.00147 0.00003 0.00016 0.00019 1.15969 A26 1.16281 -0.00149 0.00011 0.00006 0.00017 1.16298 D1 -3.00293 0.00029 -0.00040 0.00176 0.00135 -3.00158 D2 0.60225 0.00037 0.00109 -0.00043 0.00066 0.60292 D3 -0.09291 0.00007 -0.00060 0.00261 0.00201 -0.09091 D4 -2.77091 0.00015 0.00089 0.00042 0.00132 -2.76960 D5 0.00262 -0.00005 -0.00131 -0.00047 -0.00178 0.00085 D6 2.91052 -0.00019 0.00011 0.00067 0.00079 2.91130 D7 -2.90836 0.00016 -0.00110 -0.00134 -0.00244 -2.91081 D8 -0.00047 0.00002 0.00032 -0.00020 0.00012 -0.00035 D9 -1.77551 0.00034 -0.00012 0.00113 0.00100 -1.77451 D10 1.80693 0.00037 0.00125 -0.00093 0.00032 1.80725 D11 3.00451 -0.00031 -0.00100 0.00095 -0.00005 3.00446 D12 0.09760 -0.00017 -0.00243 -0.00018 -0.00261 0.09499 D13 -0.60678 -0.00026 0.00057 0.00041 0.00098 -0.60580 D14 2.76949 -0.00011 -0.00086 -0.00072 -0.00158 2.76791 D15 1.77923 -0.00037 -0.00004 0.00066 0.00062 1.77986 D16 -1.80902 -0.00027 0.00152 0.00010 0.00161 -1.80740 D17 0.00316 -0.00001 -0.00024 -0.00178 -0.00201 0.00115 D18 2.65085 -0.00001 -0.00033 -0.00121 -0.00154 2.64930 D19 -1.36565 0.00001 -0.00007 -0.00223 -0.00230 -1.36795 D20 -2.64890 0.00002 -0.00004 -0.00177 -0.00182 -2.65072 D21 -0.00122 0.00002 -0.00014 -0.00121 -0.00135 -0.00257 D22 2.26547 0.00004 0.00012 -0.00222 -0.00210 2.26337 D23 1.37103 -0.00003 -0.00042 -0.00152 -0.00194 1.36909 D24 -2.26447 -0.00003 -0.00051 -0.00096 -0.00147 -2.26594 D25 0.00222 -0.00001 -0.00025 -0.00198 -0.00223 -0.00001 D26 -2.19338 0.00016 0.00040 0.00221 0.00262 -2.19076 D27 -0.25565 0.00016 0.00024 0.00230 0.00254 -0.25311 D28 2.02372 0.00035 0.00026 0.00270 0.00296 2.02667 D29 -2.02885 -0.00024 0.00064 0.00257 0.00321 -2.02564 D30 2.18898 -0.00012 0.00043 0.00270 0.00313 2.19211 D31 0.25169 -0.00013 0.00055 0.00226 0.00281 0.25450 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006326 0.001800 NO RMS Displacement 0.001812 0.001200 NO Predicted change in Energy=-7.514708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193527 0.621067 0.381339 2 6 0 1.153878 0.347063 0.347250 3 6 0 0.192909 3.000284 0.348951 4 6 0 -0.666631 1.926753 0.382670 5 6 0 1.762530 1.339960 -1.519217 6 1 0 2.801046 1.153960 -1.318664 7 1 0 1.278577 0.600945 -2.124820 8 6 0 1.291376 2.639621 -1.515789 9 1 0 1.970386 3.446781 -1.313605 10 1 0 0.446635 2.899459 -2.120842 11 1 0 -0.198736 3.992822 0.223271 12 1 0 1.489544 -0.665159 0.216881 13 1 0 1.139575 2.955980 0.848464 14 1 0 1.853243 0.987292 0.845750 15 1 0 -1.711280 2.092507 0.193744 16 1 0 -0.889743 -0.175066 0.191752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375406 0.000000 3 C 2.410613 2.821887 0.000000 4 C 1.388756 2.410587 1.375651 0.000000 5 C 2.820475 2.200000 2.951345 3.140433 0.000000 6 H 3.484459 2.477805 3.604474 3.939103 1.073933 7 H 2.906601 2.488200 3.613177 3.439347 1.071032 8 C 3.143023 2.957304 2.194075 2.818886 1.382432 9 H 3.942083 3.610178 2.474445 3.484493 2.127011 10 H 3.444095 3.620276 2.484838 2.907420 2.127339 11 H 3.375462 3.890565 1.074389 2.124376 3.731019 12 H 2.124654 1.074365 3.890267 3.375586 2.666282 13 H 2.728953 2.656665 1.071285 2.130411 2.933514 14 H 2.130509 1.071218 2.656248 2.728881 2.392838 15 H 2.122239 3.358463 2.115204 1.074458 3.945620 16 H 1.074471 2.114991 3.358526 2.122233 3.501039 6 7 8 9 10 6 H 0.000000 7 H 1.809316 0.000000 8 C 2.127240 2.127741 0.000000 9 H 2.438657 3.038989 1.073984 0.000000 10 H 3.038668 2.444445 1.071070 1.809146 0.000000 11 H 4.408559 4.381873 2.660059 2.713897 2.665860 12 H 2.717928 2.670410 3.736709 4.413803 4.388520 13 H 3.271728 3.795514 2.390151 2.367631 3.049613 14 H 2.368713 3.050212 2.936453 3.275000 3.799421 15 H 4.850705 4.066909 3.498254 4.202479 3.265744 16 H 4.203522 3.266545 3.949107 4.854299 4.072678 11 12 13 14 15 11 H 0.000000 12 H 4.954505 0.000000 13 H 1.804711 3.692428 0.000000 14 H 3.692060 1.805090 2.094054 0.000000 15 H 2.428963 4.224989 3.049856 3.788461 0.000000 16 H 4.224899 2.429368 3.788516 3.050043 2.411807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301975 0.682786 0.290964 2 6 0 -0.436186 1.408410 -0.493651 3 6 0 -0.406777 -1.413324 -0.493894 4 6 0 -1.287977 -0.705900 0.290614 5 6 0 1.517786 0.703518 0.231000 6 1 0 2.035200 1.237425 -0.543957 7 1 0 1.417638 1.232826 1.156696 8 6 0 1.530112 -0.678858 0.229281 9 1 0 2.057988 -1.201125 -0.546621 10 1 0 1.441765 -1.211498 1.154311 11 1 0 -0.330481 -2.479105 -0.381635 12 1 0 -0.378946 2.475162 -0.379526 13 1 0 -0.121275 -1.046512 -1.459082 14 1 0 -0.141669 1.047442 -1.458259 15 1 0 -1.822761 -1.223047 1.065873 16 1 0 -1.847357 1.188635 1.066311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487711 3.6320022 2.3592214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5512982226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.72D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000129 0.000065 -0.002799 Ang= -0.32 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603318659 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0020 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 -0.000070981 0.000023004 0.000066297 2 6 0.001422018 0.002257811 -0.004329790 3 6 0.002325645 -0.000655235 -0.003928957 4 6 -0.000060854 -0.000036616 0.000034058 5 6 -0.001206955 -0.002318806 0.004114680 6 1 0.000009317 -0.000007646 -0.000009948 7 1 0.000004994 0.000016076 -0.000011294 8 6 -0.002433050 0.000712845 0.004056687 9 1 -0.000003329 -0.000005503 0.000022262 10 1 -0.000026135 0.000001623 0.000022894 11 1 0.000010790 0.000015710 -0.000012282 12 1 -0.000007080 -0.000003395 0.000057360 13 1 0.000006790 -0.000001280 -0.000031765 14 1 0.000011657 -0.000006977 0.000005119 15 1 0.000008410 -0.000000922 -0.000011793 16 1 0.000008762 0.000009312 -0.000043528 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329790 RMS 0.001398037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003900563 RMS 0.000698690 Search for a local minimum. Step number 17 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 15 16 17 DE= -4.27D-08 DEPred=-7.51D-07 R= 5.69D-02 Trust test= 5.69D-02 RLast= 1.08D-02 DXMaxT set to 2.21D-01 ITU= -1 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00488 0.00854 0.01677 0.02115 0.02601 Eigenvalues --- 0.02761 0.03005 0.03192 0.03661 0.03778 Eigenvalues --- 0.03961 0.05440 0.05955 0.08049 0.08817 Eigenvalues --- 0.10105 0.11717 0.12259 0.13749 0.14581 Eigenvalues --- 0.14794 0.15692 0.16051 0.18104 0.21414 Eigenvalues --- 0.22648 0.30192 0.31417 0.31573 0.31587 Eigenvalues --- 0.31611 0.34237 0.35634 0.37217 0.37241 Eigenvalues --- 0.37292 0.37315 0.39579 0.53131 0.55088 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.45655900D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.31751 0.44556 0.22873 0.01860 -0.01041 Iteration 1 RMS(Cart)= 0.00114251 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59914 0.00001 0.00011 0.00004 0.00016 2.59930 R2 2.62437 -0.00020 0.00000 0.00000 0.00000 2.62437 R3 2.03046 0.00000 -0.00001 0.00000 -0.00001 2.03045 R4 4.15740 -0.00390 0.00000 0.00000 0.00000 4.15740 R5 2.03026 -0.00001 0.00000 0.00000 0.00000 2.03025 R6 2.02431 0.00002 0.00004 0.00000 0.00004 2.02435 R7 2.59960 -0.00008 0.00005 0.00003 0.00009 2.59969 R8 4.14620 -0.00368 0.00000 0.00000 0.00000 4.14620 R9 2.03030 0.00001 0.00002 0.00000 0.00001 2.03031 R10 2.02444 0.00003 0.00000 0.00000 0.00000 2.02443 R11 2.03043 -0.00001 -0.00002 0.00002 0.00000 2.03043 R12 2.02944 0.00001 -0.00001 0.00003 0.00001 2.02945 R13 2.02396 -0.00001 0.00006 -0.00009 -0.00003 2.02393 R14 2.61242 0.00028 0.00005 0.00007 0.00012 2.61254 R15 4.52181 -0.00091 0.00018 -0.00044 -0.00026 4.52155 R16 2.02954 0.00000 -0.00002 0.00002 0.00000 2.02954 R17 2.02403 0.00001 0.00007 -0.00009 -0.00002 2.02401 R18 4.51673 -0.00087 0.00032 -0.00050 -0.00018 4.51655 A1 2.11888 -0.00014 0.00006 0.00005 0.00011 2.11899 A2 2.07463 0.00007 -0.00013 0.00000 -0.00013 2.07450 A3 2.06697 0.00003 -0.00001 -0.00013 -0.00014 2.06683 A4 2.09067 -0.00007 -0.00023 0.00006 -0.00018 2.09050 A5 2.10479 0.00027 -0.00010 0.00004 -0.00006 2.10473 A6 1.99938 -0.00022 -0.00024 0.00000 -0.00024 1.99915 A7 2.08982 -0.00002 0.00016 0.00005 0.00021 2.09002 A8 2.10417 0.00030 -0.00006 0.00011 0.00005 2.10421 A9 1.99860 -0.00025 0.00009 0.00002 0.00011 1.99871 A10 2.11861 -0.00023 -0.00007 0.00007 0.00000 2.11861 A11 2.06700 0.00007 0.00002 -0.00007 -0.00005 2.06694 A12 2.07464 0.00012 -0.00006 0.00003 -0.00004 2.07460 A13 2.00760 -0.00001 -0.00002 0.00010 0.00008 2.00768 A14 2.08511 -0.00012 0.00027 -0.00017 0.00010 2.08521 A15 1.32146 0.00005 0.00003 0.00013 0.00016 1.32163 A16 2.08989 0.00012 -0.00024 0.00018 -0.00006 2.08983 A17 2.06495 0.00006 0.00028 -0.00039 -0.00011 2.06484 A18 1.72038 -0.00015 -0.00021 -0.00002 -0.00023 1.72015 A19 2.08467 -0.00017 0.00011 -0.00018 -0.00007 2.08459 A20 2.08917 0.00014 -0.00016 0.00018 0.00002 2.08919 A21 1.71988 0.00009 0.00022 0.00009 0.00031 1.72019 A22 2.00717 0.00001 -0.00010 0.00010 0.00000 2.00717 A23 1.32272 -0.00007 -0.00030 0.00005 -0.00025 1.32247 A24 2.06756 -0.00008 0.00039 -0.00041 -0.00001 2.06755 A25 1.15969 -0.00144 -0.00014 0.00022 0.00008 1.15977 A26 1.16298 -0.00153 -0.00008 0.00019 0.00011 1.16310 D1 -3.00158 0.00023 -0.00119 0.00015 -0.00104 -3.00262 D2 0.60292 0.00032 0.00028 -0.00008 0.00020 0.60312 D3 -0.09091 0.00001 -0.00160 -0.00023 -0.00183 -0.09274 D4 -2.76960 0.00010 -0.00013 -0.00046 -0.00059 -2.77019 D5 0.00085 0.00001 0.00032 -0.00030 0.00002 0.00087 D6 2.91130 -0.00022 -0.00025 -0.00016 -0.00040 2.91090 D7 -2.91081 0.00022 0.00074 0.00007 0.00081 -2.91000 D8 -0.00035 -0.00001 0.00018 0.00020 0.00038 0.00003 D9 -1.77451 0.00024 -0.00084 0.00011 -0.00073 -1.77523 D10 1.80725 0.00030 0.00056 -0.00012 0.00044 1.80769 D11 3.00446 -0.00033 -0.00068 0.00010 -0.00059 3.00387 D12 0.09499 -0.00010 -0.00013 -0.00003 -0.00015 0.09483 D13 -0.60580 -0.00032 -0.00021 0.00055 0.00034 -0.60546 D14 2.76791 -0.00009 0.00034 0.00043 0.00077 2.76869 D15 1.77986 -0.00041 -0.00052 -0.00036 -0.00088 1.77898 D16 -1.80740 -0.00036 -0.00005 0.00008 0.00003 -1.80737 D17 0.00115 0.00001 0.00132 0.00004 0.00136 0.00251 D18 2.64930 -0.00002 0.00093 0.00029 0.00122 2.65052 D19 -1.36795 0.00004 0.00154 -0.00005 0.00148 -1.36647 D20 -2.65072 0.00002 0.00128 -0.00024 0.00104 -2.64968 D21 -0.00257 -0.00002 0.00090 0.00001 0.00090 -0.00166 D22 2.26337 0.00005 0.00150 -0.00034 0.00116 2.26453 D23 1.36909 -0.00001 0.00125 0.00018 0.00143 1.37051 D24 -2.26594 -0.00005 0.00086 0.00042 0.00129 -2.26465 D25 -0.00001 0.00002 0.00147 0.00008 0.00155 0.00154 D26 -2.19076 0.00012 -0.00162 -0.00031 -0.00193 -2.19269 D27 -0.25311 0.00013 -0.00165 -0.00010 -0.00175 -0.25485 D28 2.02667 0.00021 -0.00195 -0.00014 -0.00209 2.02458 D29 -2.02564 -0.00037 -0.00196 -0.00008 -0.00204 -2.02768 D30 2.19211 -0.00017 -0.00202 0.00012 -0.00189 2.19021 D31 0.25450 -0.00016 -0.00173 -0.00004 -0.00177 0.25273 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004262 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-5.426766D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193803 0.621444 0.381199 2 6 0 1.153589 0.347002 0.346730 3 6 0 0.193153 3.000628 0.349506 4 6 0 -0.666631 1.927229 0.383073 5 6 0 1.763607 1.339805 -1.519340 6 1 0 2.802270 1.155111 -1.318310 7 1 0 1.280832 0.600324 -2.125291 8 6 0 1.290556 2.638846 -1.515644 9 1 0 1.968607 3.446949 -1.314002 10 1 0 0.445080 2.897468 -2.120177 11 1 0 -0.198066 3.993326 0.223711 12 1 0 1.488722 -0.665465 0.216903 13 1 0 1.140068 2.955895 0.848503 14 1 0 1.853212 0.986792 0.845479 15 1 0 -1.711220 2.093238 0.194046 16 1 0 -0.890194 -0.174325 0.190749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375489 0.000000 3 C 2.410654 2.822087 0.000000 4 C 1.388757 2.410734 1.375696 0.000000 5 C 2.821266 2.200000 2.952498 3.141703 0.000000 6 H 3.485625 2.478619 3.604863 3.940069 1.073940 7 H 2.908176 2.488223 3.615125 3.441683 1.071018 8 C 3.141853 2.956306 2.194075 2.818174 1.382496 9 H 3.941218 3.609980 2.473600 3.483402 2.127026 10 H 3.441705 3.618355 2.484641 2.905774 2.127400 11 H 3.375560 3.890730 1.074395 2.124548 3.731964 12 H 2.124622 1.074364 3.890542 3.375681 2.666685 13 H 2.728964 2.656742 1.071283 2.130479 2.933807 14 H 2.130564 1.071239 2.656562 2.729075 2.392701 15 H 2.122206 3.358538 2.115221 1.074456 3.946869 16 H 1.074467 2.114984 3.358447 2.122145 3.501378 6 7 8 9 10 6 H 0.000000 7 H 1.809359 0.000000 8 C 2.127367 2.127753 0.000000 9 H 2.438756 3.038831 1.073985 0.000000 10 H 3.038938 2.444459 1.071062 1.809138 0.000000 11 H 4.408549 4.383767 2.660069 2.712482 2.666149 12 H 2.719703 2.670452 3.736235 4.414284 4.386983 13 H 3.271210 3.796311 2.390054 2.367284 3.049505 14 H 2.368760 3.049992 2.936114 3.275522 3.798504 15 H 4.851690 4.069459 3.497339 4.200936 3.263746 16 H 4.204634 3.267641 3.947324 4.852899 4.069305 11 12 13 14 15 11 H 0.000000 12 H 4.954758 0.000000 13 H 1.804780 3.692523 0.000000 14 H 3.692368 1.804968 2.094267 0.000000 15 H 2.429166 4.224996 3.049973 3.788636 0.000000 16 H 4.224859 2.429227 3.788519 3.050104 2.411625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299753 0.686583 0.291052 2 6 0 -0.431525 1.409668 -0.493357 3 6 0 -0.411407 -1.412347 -0.494181 4 6 0 -1.290353 -0.702142 0.290422 5 6 0 1.520830 0.699260 0.230265 6 1 0 2.040033 1.230159 -0.545571 7 1 0 1.423312 1.229941 1.155440 8 6 0 1.527110 -0.683223 0.230039 9 1 0 2.053261 -1.208562 -0.544962 10 1 0 1.435914 -1.214485 1.155575 11 1 0 -0.338105 -2.478343 -0.381914 12 1 0 -0.371672 2.476301 -0.379464 13 1 0 -0.124337 -1.046175 -1.459146 14 1 0 -0.138289 1.048045 -1.458133 15 1 0 -1.826595 -1.217621 1.065781 16 1 0 -1.842932 1.193949 1.066949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483627 3.6320318 2.3591278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5470280200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_frozencoord.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000071 0.000002 0.001575 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603319208 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0020 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 -0.000004541 0.000002664 -0.000005827 2 6 0.001383770 0.002242197 -0.004216304 3 6 0.002343755 -0.000764354 -0.003972113 4 6 -0.000007330 -0.000007777 0.000004777 5 6 -0.001365946 -0.002239318 0.004212800 6 1 -0.000001726 0.000000405 -0.000000089 7 1 -0.000005065 -0.000002560 -0.000005536 8 6 -0.002329159 0.000769937 0.003976558 9 1 -0.000001029 -0.000001597 0.000002515 10 1 -0.000006647 -0.000000228 -0.000003799 11 1 0.000002563 0.000002446 -0.000000754 12 1 0.000001233 0.000000678 0.000000919 13 1 -0.000009310 0.000003598 -0.000003003 14 1 -0.000004817 -0.000006237 0.000002295 15 1 0.000002171 0.000003003 0.000002403 16 1 0.000002077 -0.000002857 0.000005158 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216304 RMS 0.001392196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003898966 RMS 0.000698650 Search for a local minimum. Step number 18 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 15 16 17 18 DE= -5.49D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.77D-03 DXMaxT set to 2.21D-01 ITU= 0 -1 0 1 0 1 -1 1 1 -1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00489 0.00862 0.01738 0.02207 0.02608 Eigenvalues --- 0.02792 0.02993 0.03211 0.03690 0.03802 Eigenvalues --- 0.04065 0.05457 0.05965 0.08269 0.08813 Eigenvalues --- 0.10115 0.11720 0.12113 0.13752 0.14574 Eigenvalues --- 0.14783 0.15691 0.16071 0.17989 0.21314 Eigenvalues --- 0.22429 0.30175 0.31429 0.31583 0.31609 Eigenvalues --- 0.31775 0.34071 0.35636 0.37220 0.37243 Eigenvalues --- 0.37287 0.37327 0.39675 0.53171 0.55164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.15946654D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91813 0.01170 0.03347 0.02625 0.01044 Iteration 1 RMS(Cart)= 0.00006602 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59930 -0.00010 0.00002 0.00000 0.00002 2.59932 R2 2.62437 -0.00021 0.00000 -0.00001 -0.00001 2.62436 R3 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R4 4.15740 -0.00390 0.00000 0.00000 0.00000 4.15740 R5 2.03025 0.00000 0.00000 0.00000 0.00000 2.03025 R6 2.02435 0.00001 0.00000 -0.00002 -0.00001 2.02434 R7 2.59969 -0.00011 0.00002 0.00002 0.00004 2.59973 R8 4.14620 -0.00370 0.00000 0.00000 0.00000 4.14620 R9 2.03031 0.00000 0.00000 0.00000 0.00000 2.03032 R10 2.02443 0.00001 0.00000 -0.00002 -0.00002 2.02441 R11 2.03043 0.00000 0.00000 0.00000 0.00000 2.03042 R12 2.02945 0.00000 0.00000 0.00000 -0.00001 2.02945 R13 2.02393 0.00001 0.00001 0.00001 0.00002 2.02395 R14 2.61254 0.00022 0.00001 0.00001 0.00001 2.61255 R15 4.52155 -0.00091 0.00003 0.00001 0.00004 4.52159 R16 2.02954 0.00000 0.00000 0.00000 0.00000 2.02953 R17 2.02401 0.00001 0.00001 0.00001 0.00002 2.02404 R18 4.51655 -0.00085 0.00004 -0.00003 0.00002 4.51656 A1 2.11899 -0.00019 0.00001 0.00001 0.00002 2.11901 A2 2.07450 0.00010 0.00000 0.00000 -0.00001 2.07449 A3 2.06683 0.00005 0.00001 0.00002 0.00003 2.06686 A4 2.09050 -0.00006 0.00000 0.00000 0.00000 2.09049 A5 2.10473 0.00028 -0.00001 -0.00001 -0.00002 2.10471 A6 1.99915 -0.00022 -0.00001 -0.00001 -0.00002 1.99912 A7 2.09002 -0.00005 0.00001 0.00001 0.00002 2.09004 A8 2.10421 0.00029 -0.00001 0.00000 -0.00001 2.10420 A9 1.99871 -0.00023 0.00000 -0.00002 -0.00002 1.99869 A10 2.11861 -0.00021 0.00000 0.00000 0.00000 2.11861 A11 2.06694 0.00006 0.00001 0.00000 0.00001 2.06696 A12 2.07460 0.00010 0.00000 -0.00003 -0.00002 2.07458 A13 2.00768 0.00000 -0.00001 0.00003 0.00002 2.00770 A14 2.08521 -0.00015 0.00004 -0.00003 0.00001 2.08523 A15 1.32163 -0.00001 -0.00001 0.00001 -0.00001 1.32162 A16 2.08983 0.00014 -0.00003 0.00000 -0.00003 2.08980 A17 2.06484 0.00000 0.00004 -0.00002 0.00003 2.06487 A18 1.72015 -0.00004 0.00001 -0.00001 0.00000 1.72016 A19 2.08459 -0.00015 0.00003 -0.00003 0.00000 2.08460 A20 2.08919 0.00014 -0.00003 0.00001 -0.00003 2.08916 A21 1.72019 -0.00004 0.00001 0.00003 0.00004 1.72022 A22 2.00717 0.00000 -0.00002 0.00003 0.00001 2.00718 A23 1.32247 0.00000 -0.00002 -0.00002 -0.00003 1.32244 A24 2.06755 -0.00001 0.00005 -0.00004 0.00001 2.06756 A25 1.15977 -0.00146 -0.00002 0.00001 -0.00001 1.15976 A26 1.16310 -0.00153 -0.00001 -0.00001 -0.00002 1.16308 D1 -3.00262 0.00027 -0.00001 -0.00002 -0.00003 -3.00265 D2 0.60312 0.00033 0.00005 0.00005 0.00010 0.60321 D3 -0.09274 0.00007 0.00006 0.00011 0.00016 -0.09257 D4 -2.77019 0.00013 0.00011 0.00018 0.00029 -2.76990 D5 0.00087 0.00002 0.00000 0.00000 0.00001 0.00088 D6 2.91090 -0.00019 0.00007 -0.00013 -0.00006 2.91084 D7 -2.91000 0.00021 -0.00006 -0.00012 -0.00018 -2.91018 D8 0.00003 0.00000 0.00000 -0.00025 -0.00025 -0.00022 D9 -1.77523 0.00028 -0.00004 -0.00004 -0.00008 -1.77531 D10 1.80769 0.00030 0.00001 0.00003 0.00004 1.80772 D11 3.00387 -0.00029 -0.00003 -0.00003 -0.00006 3.00382 D12 0.09483 -0.00008 -0.00009 0.00010 0.00001 0.09484 D13 -0.60546 -0.00031 -0.00004 -0.00005 -0.00009 -0.60555 D14 2.76869 -0.00010 -0.00011 0.00008 -0.00003 2.76865 D15 1.77898 -0.00035 0.00001 0.00003 0.00005 1.77902 D16 -1.80737 -0.00033 0.00000 0.00002 0.00002 -1.80736 D17 0.00251 0.00000 0.00003 -0.00002 0.00001 0.00252 D18 2.65052 -0.00002 -0.00001 0.00001 0.00000 2.65053 D19 -1.36647 0.00002 0.00004 -0.00001 0.00003 -1.36644 D20 -2.64968 0.00002 0.00006 -0.00004 0.00002 -2.64966 D21 -0.00166 0.00000 0.00002 -0.00001 0.00001 -0.00165 D22 2.26453 0.00005 0.00007 -0.00003 0.00004 2.26457 D23 1.37051 -0.00003 0.00002 -0.00001 0.00001 1.37052 D24 -2.26465 -0.00006 -0.00002 0.00002 0.00000 -2.26466 D25 0.00154 -0.00001 0.00003 0.00000 0.00003 0.00156 D26 -2.19269 0.00015 -0.00001 -0.00003 -0.00004 -2.19273 D27 -0.25485 0.00015 -0.00004 0.00001 -0.00003 -0.25488 D28 2.02458 0.00030 -0.00005 0.00000 -0.00005 2.02453 D29 -2.02768 -0.00029 -0.00004 0.00003 -0.00001 -2.02769 D30 2.19021 -0.00014 -0.00007 0.00007 0.00000 2.19021 D31 0.25273 -0.00015 -0.00004 0.00004 0.00000 0.25273 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-3.266085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3755 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3888 -DE/DX = -0.0002 ! ! R3 R(1,16) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,5) 2.2 -DE/DX = -0.0039 ! ! R5 R(2,12) 1.0744 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0712 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3757 -DE/DX = -0.0001 ! ! R8 R(3,8) 2.1941 -DE/DX = -0.0037 ! ! R9 R(3,11) 1.0744 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0713 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,7) 1.071 -DE/DX = 0.0 ! ! R14 R(5,8) 1.3825 -DE/DX = 0.0002 ! ! R15 R(5,14) 2.3927 -DE/DX = -0.0009 ! ! R16 R(8,9) 1.074 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0711 -DE/DX = 0.0 ! ! R18 R(8,13) 2.3901 -DE/DX = -0.0008 ! ! A1 A(2,1,4) 121.4095 -DE/DX = -0.0002 ! ! A2 A(2,1,16) 118.8603 -DE/DX = 0.0001 ! ! A3 A(4,1,16) 118.4206 -DE/DX = 0.0001 ! ! A4 A(1,2,12) 119.7767 -DE/DX = -0.0001 ! ! A5 A(1,2,14) 120.5923 -DE/DX = 0.0003 ! ! A6 A(12,2,14) 114.5426 -DE/DX = -0.0002 ! ! A7 A(4,3,11) 119.7496 -DE/DX = 0.0 ! ! A8 A(4,3,13) 120.5626 -DE/DX = 0.0003 ! ! A9 A(11,3,13) 114.5177 -DE/DX = -0.0002 ! ! A10 A(1,4,3) 121.3874 -DE/DX = -0.0002 ! ! A11 A(1,4,15) 118.4272 -DE/DX = 0.0001 ! ! A12 A(3,4,15) 118.8659 -DE/DX = 0.0001 ! ! A13 A(6,5,7) 115.0317 -DE/DX = 0.0 ! ! A14 A(6,5,8) 119.474 -DE/DX = -0.0002 ! ! A15 A(6,5,14) 75.7236 -DE/DX = 0.0 ! ! A16 A(7,5,8) 119.7385 -DE/DX = 0.0001 ! ! A17 A(7,5,14) 118.3068 -DE/DX = 0.0 ! ! A18 A(8,5,14) 98.5576 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.4384 -DE/DX = -0.0001 ! ! A20 A(5,8,10) 119.7015 -DE/DX = 0.0001 ! ! A21 A(5,8,13) 98.5594 -DE/DX = 0.0 ! ! A22 A(9,8,10) 115.0023 -DE/DX = 0.0 ! ! A23 A(9,8,13) 75.7722 -DE/DX = 0.0 ! ! A24 A(10,8,13) 118.4617 -DE/DX = 0.0 ! ! A25 A(3,13,8) 66.4499 -DE/DX = -0.0015 ! ! A26 A(2,14,5) 66.6406 -DE/DX = -0.0015 ! ! D1 D(4,1,2,12) -172.0372 -DE/DX = 0.0003 ! ! D2 D(4,1,2,14) 34.556 -DE/DX = 0.0003 ! ! D3 D(16,1,2,12) -5.3134 -DE/DX = 0.0001 ! ! D4 D(16,1,2,14) -158.7203 -DE/DX = 0.0001 ! ! D5 D(2,1,4,3) 0.0497 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 166.7821 -DE/DX = -0.0002 ! ! D7 D(16,1,4,3) -166.7305 -DE/DX = 0.0002 ! ! D8 D(16,1,4,15) 0.0019 -DE/DX = 0.0 ! ! D9 D(1,2,14,5) -101.7133 -DE/DX = 0.0003 ! ! D10 D(12,2,14,5) 103.5728 -DE/DX = 0.0003 ! ! D11 D(11,3,4,1) 172.1094 -DE/DX = -0.0003 ! ! D12 D(11,3,4,15) 5.4336 -DE/DX = -0.0001 ! ! D13 D(13,3,4,1) -34.6902 -DE/DX = -0.0003 ! ! D14 D(13,3,4,15) 158.634 -DE/DX = -0.0001 ! ! D15 D(4,3,13,8) 101.928 -DE/DX = -0.0003 ! ! D16 D(11,3,13,8) -103.5549 -DE/DX = -0.0003 ! ! D17 D(6,5,8,9) 0.1437 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 151.8639 -DE/DX = 0.0 ! ! D19 D(6,5,8,13) -78.2928 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -151.8153 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.0952 -DE/DX = 0.0 ! ! D22 D(7,5,8,13) 129.7481 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 78.5247 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -129.7551 -DE/DX = -0.0001 ! ! D25 D(14,5,8,13) 0.0882 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) -125.6318 -DE/DX = 0.0001 ! ! D27 D(7,5,14,2) -14.6021 -DE/DX = 0.0001 ! ! D28 D(8,5,14,2) 116.0002 -DE/DX = 0.0003 ! ! D29 D(5,8,13,3) -116.1775 -DE/DX = -0.0003 ! ! D30 D(9,8,13,3) 125.4899 -DE/DX = -0.0001 ! ! D31 D(10,8,13,3) 14.4803 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193803 0.621444 0.381199 2 6 0 1.153589 0.347002 0.346730 3 6 0 0.193153 3.000628 0.349506 4 6 0 -0.666631 1.927229 0.383073 5 6 0 1.763607 1.339805 -1.519340 6 1 0 2.802270 1.155111 -1.318310 7 1 0 1.280832 0.600324 -2.125291 8 6 0 1.290556 2.638846 -1.515644 9 1 0 1.968607 3.446949 -1.314002 10 1 0 0.445080 2.897468 -2.120177 11 1 0 -0.198066 3.993326 0.223711 12 1 0 1.488722 -0.665465 0.216903 13 1 0 1.140068 2.955895 0.848503 14 1 0 1.853212 0.986792 0.845479 15 1 0 -1.711220 2.093238 0.194046 16 1 0 -0.890194 -0.174325 0.190749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375489 0.000000 3 C 2.410654 2.822087 0.000000 4 C 1.388757 2.410734 1.375696 0.000000 5 C 2.821266 2.200000 2.952498 3.141703 0.000000 6 H 3.485625 2.478619 3.604863 3.940069 1.073940 7 H 2.908176 2.488223 3.615125 3.441683 1.071018 8 C 3.141853 2.956306 2.194075 2.818174 1.382496 9 H 3.941218 3.609980 2.473600 3.483402 2.127026 10 H 3.441705 3.618355 2.484641 2.905774 2.127400 11 H 3.375560 3.890730 1.074395 2.124548 3.731964 12 H 2.124622 1.074364 3.890542 3.375681 2.666685 13 H 2.728964 2.656742 1.071283 2.130479 2.933807 14 H 2.130564 1.071239 2.656562 2.729075 2.392701 15 H 2.122206 3.358538 2.115221 1.074456 3.946869 16 H 1.074467 2.114984 3.358447 2.122145 3.501378 6 7 8 9 10 6 H 0.000000 7 H 1.809359 0.000000 8 C 2.127367 2.127753 0.000000 9 H 2.438756 3.038831 1.073985 0.000000 10 H 3.038938 2.444459 1.071062 1.809138 0.000000 11 H 4.408549 4.383767 2.660069 2.712482 2.666149 12 H 2.719703 2.670452 3.736235 4.414284 4.386983 13 H 3.271210 3.796311 2.390054 2.367284 3.049505 14 H 2.368760 3.049992 2.936114 3.275522 3.798504 15 H 4.851690 4.069459 3.497339 4.200936 3.263746 16 H 4.204634 3.267641 3.947324 4.852899 4.069305 11 12 13 14 15 11 H 0.000000 12 H 4.954758 0.000000 13 H 1.804780 3.692523 0.000000 14 H 3.692368 1.804968 2.094267 0.000000 15 H 2.429166 4.224996 3.049973 3.788636 0.000000 16 H 4.224859 2.429227 3.788519 3.050104 2.411625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299753 0.686583 0.291052 2 6 0 -0.431525 1.409668 -0.493357 3 6 0 -0.411407 -1.412347 -0.494181 4 6 0 -1.290353 -0.702142 0.290422 5 6 0 1.520830 0.699260 0.230265 6 1 0 2.040033 1.230159 -0.545571 7 1 0 1.423312 1.229941 1.155440 8 6 0 1.527110 -0.683223 0.230039 9 1 0 2.053261 -1.208562 -0.544962 10 1 0 1.435914 -1.214485 1.155575 11 1 0 -0.338105 -2.478343 -0.381914 12 1 0 -0.371672 2.476301 -0.379464 13 1 0 -0.124337 -1.046175 -1.459146 14 1 0 -0.138289 1.048045 -1.458133 15 1 0 -1.826595 -1.217621 1.065781 16 1 0 -1.842932 1.193949 1.066949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483627 3.6320318 2.3591278 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17213 -11.16393 -11.16366 -11.15563 Alpha occ. eigenvalues -- -11.15524 -1.09710 -1.01389 -0.97722 -0.84954 Alpha occ. eigenvalues -- -0.79351 -0.71175 -0.67524 -0.63899 -0.59371 Alpha occ. eigenvalues -- -0.56596 -0.56356 -0.51402 -0.50152 -0.48089 Alpha occ. eigenvalues -- -0.47756 -0.30297 -0.29989 Alpha virt. eigenvalues -- 0.14350 0.17142 0.26665 0.28148 0.31616 Alpha virt. eigenvalues -- 0.32937 0.33331 0.33641 0.35711 0.39586 Alpha virt. eigenvalues -- 0.39635 0.43808 0.44686 0.49292 0.53090 Alpha virt. eigenvalues -- 0.60319 0.66079 0.84134 0.88047 0.92915 Alpha virt. eigenvalues -- 0.97529 1.00400 1.00698 1.02653 1.06672 Alpha virt. eigenvalues -- 1.08613 1.08643 1.10696 1.12829 1.18790 Alpha virt. eigenvalues -- 1.21007 1.30066 1.31572 1.32293 1.33317 Alpha virt. eigenvalues -- 1.37209 1.37990 1.39868 1.42597 1.43983 Alpha virt. eigenvalues -- 1.46997 1.52340 1.56866 1.62804 1.67605 Alpha virt. eigenvalues -- 1.78934 1.88111 1.93263 2.21441 2.30180 Alpha virt. eigenvalues -- 2.77720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239190 0.455780 -0.102355 0.435224 -0.029143 0.000502 2 C 0.455780 5.305608 -0.030403 -0.102296 0.071831 -0.011077 3 C -0.102355 -0.030403 5.307237 0.455581 -0.016617 0.001134 4 C 0.435224 -0.102296 0.455581 5.239711 -0.024078 0.000125 5 C -0.029143 0.071831 -0.016617 -0.024078 5.342929 0.391565 6 H 0.000502 -0.011077 0.001134 0.000125 0.391565 0.479305 7 H -0.003363 -0.010561 0.000902 0.000754 0.395950 -0.024689 8 C -0.023895 -0.016308 0.071508 -0.029682 0.427349 -0.049274 9 H 0.000126 0.001127 -0.011286 0.000513 -0.049228 -0.002456 10 H 0.000757 0.000897 -0.010769 -0.003413 -0.046019 0.002164 11 H 0.003383 0.000206 0.390618 -0.045929 0.000426 -0.000009 12 H -0.045953 0.390695 0.000204 0.003374 -0.005572 -0.000018 13 H 0.000448 -0.000076 0.399431 -0.053540 -0.004650 0.000161 14 H -0.053571 0.399409 -0.000087 0.000455 -0.018407 -0.001474 15 H -0.039117 0.002423 -0.038708 0.406118 -0.000031 0.000001 16 H 0.406080 -0.038699 0.002423 -0.039120 0.000735 -0.000006 7 8 9 10 11 12 1 C -0.003363 -0.023895 0.000126 0.000757 0.003383 -0.045953 2 C -0.010561 -0.016308 0.001127 0.000897 0.000206 0.390695 3 C 0.000902 0.071508 -0.011286 -0.010769 0.390618 0.000204 4 C 0.000754 -0.029682 0.000513 -0.003413 -0.045929 0.003374 5 C 0.395950 0.427349 -0.049228 -0.046019 0.000426 -0.005572 6 H -0.024689 -0.049274 -0.002456 0.002164 -0.000009 -0.000018 7 H 0.463050 -0.046042 0.002163 -0.002576 -0.000011 -0.000193 8 C -0.046042 5.344614 0.391521 0.395952 -0.005704 0.000414 9 H 0.002163 0.391521 0.479316 -0.024704 -0.000022 -0.000009 10 H -0.002576 0.395952 -0.024704 0.463192 -0.000200 -0.000011 11 H -0.000011 -0.005704 -0.000022 -0.000200 0.471503 -0.000001 12 H -0.000193 0.000414 -0.000009 -0.000011 -0.000001 0.471421 13 H 0.000012 -0.018710 -0.001503 0.000598 -0.024265 -0.000035 14 H 0.000585 -0.004595 0.000158 0.000012 -0.000034 -0.024245 15 H 0.000006 0.000736 -0.000007 0.000058 -0.002550 -0.000044 16 H 0.000057 -0.000030 0.000001 0.000006 -0.000043 -0.002544 13 14 15 16 1 C 0.000448 -0.053571 -0.039117 0.406080 2 C -0.000076 0.399409 0.002423 -0.038699 3 C 0.399431 -0.000087 -0.038708 0.002423 4 C -0.053540 0.000455 0.406118 -0.039120 5 C -0.004650 -0.018407 -0.000031 0.000735 6 H 0.000161 -0.001474 0.000001 -0.000006 7 H 0.000012 0.000585 0.000006 0.000057 8 C -0.018710 -0.004595 0.000736 -0.000030 9 H -0.001503 0.000158 -0.000007 0.000001 10 H 0.000598 0.000012 0.000058 0.000006 11 H -0.024265 -0.000034 -0.002550 -0.000043 12 H -0.000035 -0.024245 -0.000044 -0.002544 13 H 0.466284 0.004297 0.001884 0.000039 14 H 0.004297 0.466142 0.000039 0.001883 15 H 0.001884 0.000039 0.451105 -0.001690 16 H 0.000039 0.001883 -0.001690 0.451081 Mulliken charges: 1 1 C -0.244093 2 C -0.418557 3 C -0.418815 4 C -0.243798 5 C -0.437040 6 H 0.214047 7 H 0.223959 8 C -0.437855 9 H 0.214290 10 H 0.224055 11 H 0.212632 12 H 0.212515 13 H 0.229623 14 H 0.229433 15 H 0.219775 16 H 0.219828 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024265 2 C 0.023390 3 C 0.023440 4 C -0.024022 5 C 0.000967 8 C 0.000490 Electronic spatial extent (au): = 596.7340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5941 Y= 0.0011 Z= -0.0602 Tot= 0.5972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2362 YY= -35.9457 ZZ= -37.4753 XY= -0.0418 XZ= -3.0282 YZ= -0.0179 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6838 YY= 2.6067 ZZ= 1.0771 XY= -0.0418 XZ= -3.0282 YZ= -0.0179 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0639 YYY= 0.0262 ZZZ= -0.4646 XYY= 1.4077 XXY= -0.0064 XXZ= 2.5555 XZZ= 1.1341 YZZ= 0.0075 YYZ= 1.1593 XYZ= 0.0094 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.9543 YYYY= -302.1342 ZZZZ= -99.6334 XXXY= -0.2082 XXXZ= -20.3502 YYYX= -0.1879 YYYZ= -0.0882 ZZZX= -4.0956 ZZZY= -0.0288 XXYY= -118.8268 XXZZ= -80.0183 YYZZ= -69.6915 XXYZ= -0.0431 YYXZ= -5.3703 ZZXY= -0.0028 N-N= 2.275470280200D+02 E-N=-9.933663771316D+02 KE= 2.311467385465D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|LT611|29-Nov-2013| 0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-0.1938026312,0.6214442706,0.3811992159|C,1.1535886149,0.347002 2755,0.3467304945|C,0.1931527602,3.0006281577,0.349505856|C,-0.6666311 942,1.9272294433,0.3830727231|C,1.7636067605,1.3398053952,-1.519340064 1|H,2.8022703291,1.1551113858,-1.3183099121|H,1.2808323732,0.600324077 8,-2.1252912658|C,1.290555562,2.6388455302,-1.5156439313|H,1.968606617 5,3.4469486777,-1.314001816|H,0.4450800901,2.8974678717,-2.1201766309| H,-0.1980660509,3.9933256818,0.2237113997|H,1.4887220106,-0.6654645675 ,0.2169030024|H,1.1400680754,2.9558951009,0.8485026843|H,1.8532120532, 0.9867915602,0.8454789783|H,-1.7112198029,2.0932382001,0.1940460243|H, -0.8901936274,-0.1743245111,0.1907489118||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-231.6033192|RMSD=8.646e-009|RMSF=1.392e-003|Dipole=0.174109 ,0.0644721,-0.1439891|Quadrupole=1.2794272,1.8509575,-3.1303847,-0.239 7961,1.7641105,0.6468508|PG=C01 [X(C6H10)]||@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:33:14 2013.