Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3552. 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_berny.ch k Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.07 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.5229 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.8885 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.8906 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 125.0628 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 125.0628 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0 calculate D2E/DX2 analytically ! ! A6 A(12,2,14) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 120.0 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 120.0 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A11 A(1,4,15) 125.0632 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 125.0632 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 107.4686 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 110.2543 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 98.4016 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 110.2569 calculate D2E/DX2 analytically ! ! A17 A(7,5,14) 142.0042 calculate D2E/DX2 analytically ! ! A18 A(8,5,14) 85.2072 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 110.2576 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 110.2551 calculate D2E/DX2 analytically ! ! A21 A(5,8,13) 84.4244 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 107.4672 calculate D2E/DX2 analytically ! ! A23 A(9,8,13) 98.7079 calculate D2E/DX2 analytically ! ! A24 A(10,8,13) 142.3183 calculate D2E/DX2 analytically ! ! A25 A(3,13,8) 91.3416 calculate D2E/DX2 analytically ! ! A26 A(2,14,5) 91.8255 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -0.0314 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) -0.0314 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) -179.9476 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,3) -179.9476 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,15) 0.0524 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,5) -97.8424 calculate D2E/DX2 analytically ! ! D10 D(12,2,14,5) 82.1576 calculate D2E/DX2 analytically ! ! D11 D(11,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D12 D(11,3,4,15) -0.0295 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,1) -0.0295 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,15) 179.9705 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,8) 98.4267 calculate D2E/DX2 analytically ! ! D16 D(11,3,13,8) -81.5733 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 0.0593 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 118.5642 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,13) -97.186 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -118.4465 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0584 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,13) 144.3082 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 97.2602 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -144.2349 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,13) 0.0149 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) -119.7011 calculate D2E/DX2 analytically ! ! D27 D(7,5,14,2) 13.298 calculate D2E/DX2 analytically ! ! D28 D(8,5,14,2) 130.4958 calculate D2E/DX2 analytically ! ! D29 D(5,8,13,3) -130.5672 calculate D2E/DX2 analytically ! ! D30 D(9,8,13,3) 119.739 calculate D2E/DX2 analytically ! ! D31 D(10,8,13,3) -14.2934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4699656. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.96D-02 7.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.52D-03 1.62D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.56D-10 4.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.86D-12 3.60D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 303 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 APT charges: 1 1 C -0.637174 2 C -0.794583 3 C -0.794096 4 C -0.637800 5 C -1.136821 6 H 0.546477 7 H 0.513645 8 C -1.135031 9 H 0.548556 10 H 0.513928 11 H 0.569130 12 H 0.570903 13 H 0.275187 14 H 0.273986 15 H 0.661535 16 H 0.662156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024983 2 C 0.050307 3 C 0.050220 4 C 0.023735 5 C -0.076699 8 C -0.072546 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 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.317 -0.078 76.393 -6.095 -0.106 42.519 Calling FoFJK, ICntrl= 100147 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 0.056439973 0.116059436 0.003138920 2 6 -0.053863121 -0.030552416 -0.063357486 3 6 -0.060913657 -0.009695929 -0.063535164 4 6 0.117314682 -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 -0.046620415 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 0.117314682 RMS 0.037945625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082699100 RMS 0.029088948 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.28495 -0.04171 -0.00046 0.00454 0.00562 Eigenvalues --- 0.01670 0.01702 0.01993 0.02558 0.02589 Eigenvalues --- 0.03087 0.03275 0.03915 0.04563 0.05115 Eigenvalues --- 0.06140 0.06731 0.08874 0.09088 0.10215 Eigenvalues --- 0.11259 0.11326 0.12094 0.13577 0.14688 Eigenvalues --- 0.17515 0.18956 0.19828 0.22696 0.23587 Eigenvalues --- 0.27198 0.29581 0.29888 0.30303 0.30617 Eigenvalues --- 0.39520 0.40707 0.40842 0.40963 0.41055 Eigenvalues --- 0.41630 0.85051 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R1 R6 1 0.46427 0.46359 -0.25475 -0.23371 -0.23336 R2 R16 R13 D16 D10 1 0.22934 0.20681 0.20555 0.20542 -0.20183 RFO step: Lambda0=9.767316249D-03 Lambda=-1.53378413D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.349 Iteration 1 RMS(Cart)= 0.07641684 RMS(Int)= 0.00310334 Iteration 2 RMS(Cart)= 0.00357630 RMS(Int)= 0.00088122 Iteration 3 RMS(Cart)= 0.00000782 RMS(Int)= 0.00088120 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.08251 0.00000 -0.09523 -0.09466 2.78950 R2 2.87795 -0.06680 0.00000 -0.04667 -0.04602 2.83193 R3 2.02201 -0.00246 0.00000 -0.00037 -0.00037 2.02164 R4 2.02201 0.00053 0.00000 0.00087 0.00087 2.02288 R5 2.02201 -0.03427 0.00000 -0.00215 -0.00227 2.01974 R6 2.88416 -0.08270 0.00000 -0.12900 -0.12910 2.75506 R7 2.02201 0.00056 0.00000 -0.00135 -0.00135 2.02065 R8 2.02201 -0.03383 0.00000 -0.01152 -0.01222 2.00979 R9 2.02201 -0.00247 0.00000 -0.00064 -0.00064 2.02137 R10 2.11616 -0.02487 0.00000 -0.02192 -0.02192 2.09424 R11 2.11615 -0.02746 0.00000 -0.02185 -0.02185 2.09430 R12 2.87795 -0.00057 0.00000 -0.06781 -0.06841 2.80954 R13 3.56871 -0.01227 0.00000 0.03493 0.03523 3.60394 R14 2.11614 -0.02495 0.00000 -0.01959 -0.01959 2.09656 R15 2.11615 -0.02745 0.00000 -0.02253 -0.02253 2.09363 R16 3.57270 -0.01274 0.00000 0.05264 0.05239 3.62509 A1 1.91767 0.05683 0.00000 0.04193 0.04369 1.96136 A2 2.18276 -0.03107 0.00000 -0.02302 -0.02394 2.15882 A3 2.18276 -0.02576 0.00000 -0.01891 -0.01983 2.16293 A4 2.09440 0.02245 0.00000 0.01850 0.01616 2.11055 A5 2.09440 -0.04448 0.00000 0.00238 0.00138 2.09578 A6 2.09440 0.02202 0.00000 -0.02088 -0.02304 2.07135 A7 2.09440 0.02254 0.00000 0.01610 0.01488 2.10928 A8 2.09440 -0.04489 0.00000 -0.04219 -0.04376 2.05063 A9 2.09440 0.02235 0.00000 0.02609 0.02490 2.11929 A10 1.91766 0.05637 0.00000 0.02772 0.02880 1.94646 A11 2.18276 -0.02553 0.00000 -0.02063 -0.02122 2.16155 A12 2.18276 -0.03084 0.00000 -0.00709 -0.00769 2.17508 A13 1.87568 0.01014 0.00000 0.01713 0.01647 1.89215 A14 1.92430 0.02197 0.00000 0.02823 0.02846 1.95276 A15 1.71743 -0.01525 0.00000 -0.05600 -0.05625 1.66118 A16 1.92435 -0.02109 0.00000 -0.00475 -0.00433 1.92001 A17 2.47844 -0.01762 0.00000 0.00379 0.00400 2.48244 A18 1.48715 0.03617 0.00000 0.02574 0.02461 1.51175 A19 1.92436 0.02154 0.00000 0.03414 0.03407 1.95842 A20 1.92431 -0.02200 0.00000 0.01737 0.01838 1.94269 A21 1.47348 0.03782 0.00000 0.02965 0.02846 1.50195 A22 1.87566 0.01059 0.00000 0.01720 0.01493 1.89059 A23 1.72278 -0.01550 0.00000 0.00914 0.00825 1.73103 A24 2.48392 -0.01775 0.00000 -0.08258 -0.08292 2.40100 A25 1.59421 -0.03276 0.00000 0.10985 0.10808 1.70229 A26 1.60266 -0.03350 0.00000 -0.12978 -0.12815 1.47451 D1 3.14105 0.02599 0.00000 -0.04686 -0.04773 3.09331 D2 -0.00055 0.03746 0.00000 0.06576 0.06627 0.06572 D3 -0.00055 0.00448 0.00000 -0.05994 -0.06040 -0.06094 D4 3.14105 0.01595 0.00000 0.05269 0.05360 -3.08854 D5 0.00091 -0.00018 0.00000 0.00360 0.00429 0.00520 D6 -3.14068 -0.02167 0.00000 -0.01088 -0.01038 3.13213 D7 -3.14068 0.02133 0.00000 0.01667 0.01698 -3.12369 D8 0.00091 -0.00016 0.00000 0.00219 0.00232 0.00324 D9 -1.70767 0.03191 0.00000 -0.02763 -0.02804 -1.73571 D10 1.43392 0.04338 0.00000 0.08500 0.08342 1.51734 D11 3.14108 -0.02608 0.00000 -0.07769 -0.07793 3.06315 D12 -0.00051 -0.00458 0.00000 -0.06321 -0.06313 -0.06364 D13 -0.00051 -0.03781 0.00000 0.01626 0.01648 0.01597 D14 3.14108 -0.01631 0.00000 0.03074 0.03128 -3.11082 D15 1.71787 -0.03313 0.00000 -0.06101 -0.06230 1.65557 D16 -1.42372 -0.04486 0.00000 0.03295 0.03269 -1.39103 D17 0.00104 0.00005 0.00000 -0.01446 -0.01455 -0.01352 D18 2.06934 0.01283 0.00000 0.03870 0.03916 2.10850 D19 -1.69622 0.00410 0.00000 -0.03312 -0.03319 -1.72941 D20 -2.06728 -0.01300 0.00000 -0.05016 -0.05050 -2.11778 D21 0.00102 -0.00022 0.00000 0.00300 0.00322 0.00424 D22 2.51865 -0.00895 0.00000 -0.06882 -0.06914 2.44951 D23 1.69751 -0.00397 0.00000 -0.06596 -0.06647 1.63104 D24 -2.51737 0.00880 0.00000 -0.01279 -0.01276 -2.53013 D25 0.00026 0.00008 0.00000 -0.08462 -0.08511 -0.08485 D26 -2.08918 0.00597 0.00000 0.05861 0.05804 -2.03114 D27 0.23209 -0.02569 0.00000 -0.00513 -0.00467 0.22742 D28 2.27758 -0.02139 0.00000 0.02478 0.02512 2.30270 D29 -2.27883 0.02060 0.00000 0.06295 0.06432 -2.21451 D30 2.08984 -0.00681 0.00000 0.02502 0.02616 2.11601 D31 -0.24947 0.02616 0.00000 0.09041 0.08872 -0.16075 Item Value Threshold Converged? Maximum Force 0.082699 0.000450 NO RMS Force 0.029089 0.000300 NO Maximum Displacement 0.221081 0.001800 NO RMS Displacement 0.076293 0.001200 NO Predicted change in Energy=-4.781620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386359 0.501844 0.400750 2 6 0 1.089618 0.481420 0.392603 3 6 0 0.127177 2.889742 0.494103 4 6 0 -0.937342 1.894061 0.463480 5 6 0 1.804289 1.281221 -1.406584 6 1 0 2.907656 1.177622 -1.404604 7 1 0 1.404075 0.746398 -2.290906 8 6 0 1.381528 2.706211 -1.439540 9 1 0 2.246933 3.400435 -1.442123 10 1 0 0.759892 2.921205 -2.331049 11 1 0 -0.098355 3.934628 0.467350 12 1 0 1.627016 -0.444370 0.394405 13 1 0 1.129986 2.537702 0.454732 14 1 0 1.638515 1.393318 0.490010 15 1 0 -1.982541 2.121427 0.470012 16 1 0 -0.992306 -0.378594 0.354495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476141 0.000000 3 C 2.444277 2.595498 0.000000 4 C 1.498595 2.471669 1.457916 0.000000 5 C 2.944966 2.094639 3.002109 3.374797 0.000000 6 H 3.816610 2.649511 3.777236 4.334402 1.108222 7 H 3.241986 2.714833 3.739073 3.792889 1.108256 8 C 3.372139 2.896835 2.312154 3.107770 1.486745 9 H 4.328075 3.636790 2.916015 4.005008 2.165240 10 H 3.824908 3.671451 2.895307 3.427101 2.152892 11 H 3.445488 3.652604 1.069284 2.206316 3.764606 12 H 2.224644 1.070461 3.657289 3.471162 2.500530 13 H 2.539082 2.057617 1.063536 2.165225 2.344766 14 H 2.214229 1.068800 2.126839 2.624212 1.907123 15 H 2.275004 3.483357 2.245395 1.069662 4.309019 16 H 1.069805 2.252884 3.457565 2.275931 3.698287 6 7 8 9 10 6 H 0.000000 7 H 1.797844 0.000000 8 C 2.160295 2.136867 0.000000 9 H 2.319237 2.911143 1.109450 0.000000 10 H 2.917408 2.268561 1.107899 1.797537 0.000000 11 H 4.487917 4.475498 2.708374 3.071128 3.097524 12 H 2.739950 2.945933 3.653735 4.305770 4.416683 13 H 2.909821 3.289745 1.918316 2.364305 2.836304 14 H 2.290591 2.864779 2.347955 2.851636 3.326378 15 H 5.321558 4.580670 3.912201 4.814620 4.000816 16 H 4.552575 3.742512 4.285985 5.291650 4.601197 11 12 13 14 15 11 H 0.000000 12 H 4.707213 0.000000 13 H 1.860211 3.023811 0.000000 14 H 3.078228 1.840209 1.252781 0.000000 15 H 2.614931 4.429214 3.140278 3.693588 0.000000 16 H 4.406333 2.620453 3.608179 3.174785 2.691471 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 -1.370089 0.846736 0.314771 2 6 0 -0.266759 1.279637 -0.565145 3 6 0 -0.568006 -1.298196 -0.539876 4 6 0 -1.542782 -0.641853 0.322995 5 6 0 1.568106 0.663519 0.235593 6 1 0 2.370108 1.072114 -0.410936 7 1 0 1.723094 1.040562 1.266151 8 6 0 1.558414 -0.823193 0.233922 9 1 0 2.345235 -1.246956 -0.423509 10 1 0 1.702633 -1.227879 1.255132 11 1 0 -0.510397 -2.364748 -0.590046 12 1 0 -0.051814 2.318604 -0.707382 13 1 0 0.135416 -0.680504 -1.044614 14 1 0 0.263832 0.561041 -1.152025 15 1 0 -2.281978 -1.152681 0.903358 16 1 0 -1.969432 1.520549 0.890311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7134723 3.1489815 2.2105056 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 221.8946182566 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= 6.72D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999195 0.009176 -0.005388 0.038668 Ang= 4.60 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=4723668. 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) = -231.476804048 A.U. after 15 cycles NFock= 15 Conv=0.59D-08 -V/T= 2.0054 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 0.042562402 0.087779770 0.010434435 2 6 -0.041464261 -0.020982741 -0.054900235 3 6 -0.054459405 -0.014629933 -0.051514368 4 6 0.091196038 -0.038810526 0.000181352 5 6 -0.005357001 0.033718432 -0.050268805 6 1 -0.019787845 -0.007033424 0.018871680 7 1 -0.001389882 -0.003457690 0.028908153 8 6 0.017052645 -0.032142493 -0.046733911 9 1 -0.021018477 -0.004298912 0.020678747 10 1 -0.003346765 0.000341580 0.028321739 11 1 0.002628927 0.001262568 0.007186142 12 1 -0.000922520 -0.001122457 0.006344287 13 1 -0.013702576 0.034750179 0.039241574 14 1 0.003989839 -0.036567310 0.044539483 15 1 0.001718705 0.000926689 -0.000606006 16 1 0.002300176 0.000266266 -0.000684267 ------------------------------------------------------------------- Cartesian Forces: Max 0.091196038 RMS 0.031420913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063495064 RMS 0.022316750 Search for a saddle point. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.28425 -0.03469 -0.00112 0.00539 0.00625 Eigenvalues --- 0.01668 0.01763 0.02025 0.02562 0.02591 Eigenvalues --- 0.03093 0.03272 0.03916 0.04566 0.05069 Eigenvalues --- 0.06129 0.06725 0.08860 0.09101 0.10453 Eigenvalues --- 0.11256 0.11335 0.12061 0.13541 0.14681 Eigenvalues --- 0.17481 0.19200 0.19882 0.23485 0.23947 Eigenvalues --- 0.27191 0.29580 0.29888 0.30303 0.30629 Eigenvalues --- 0.39763 0.40708 0.40843 0.40964 0.41066 Eigenvalues --- 0.41633 0.84852 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R1 R2 1 0.46580 0.46567 -0.25625 -0.23334 0.23241 R6 R16 D16 R13 D10 1 -0.22380 0.21333 0.21251 0.20037 -0.19632 RFO step: Lambda0=4.838305288D-03 Lambda=-1.12163847D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.07135670 RMS(Int)= 0.00329765 Iteration 2 RMS(Cart)= 0.00354157 RMS(Int)= 0.00112300 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00112296 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78950 -0.06350 0.00000 -0.11764 -0.11823 2.67128 R2 2.83193 -0.05172 0.00000 -0.04015 -0.03974 2.79219 R3 2.02164 -0.00149 0.00000 -0.00025 -0.00025 2.02138 R4 2.02288 0.00052 0.00000 -0.00066 -0.00066 2.02221 R5 2.01974 -0.02267 0.00000 -0.00510 -0.00596 2.01378 R6 2.75506 -0.06071 0.00000 -0.08698 -0.08606 2.66900 R7 2.02065 0.00050 0.00000 0.00124 0.00124 2.02190 R8 2.00979 -0.02324 0.00000 0.00194 0.00230 2.01209 R9 2.02137 -0.00149 0.00000 -0.00008 -0.00008 2.02129 R10 2.09424 -0.01901 0.00000 -0.01735 -0.01735 2.07688 R11 2.09430 -0.02090 0.00000 -0.02009 -0.02009 2.07421 R12 2.80954 -0.00475 0.00000 -0.07345 -0.07387 2.73567 R13 3.60394 -0.00120 0.00000 0.06611 0.06528 3.66922 R14 2.09656 -0.01913 0.00000 -0.01942 -0.01942 2.07714 R15 2.09363 -0.02085 0.00000 -0.01921 -0.01921 2.07442 R16 3.62509 -0.00571 0.00000 0.06705 0.06791 3.69301 A1 1.96136 0.04407 0.00000 0.02461 0.02516 1.98652 A2 2.15882 -0.02376 0.00000 -0.00513 -0.00547 2.15335 A3 2.16293 -0.02050 0.00000 -0.01966 -0.02000 2.14293 A4 2.11055 0.01603 0.00000 0.01493 0.01433 2.12488 A5 2.09578 -0.03183 0.00000 -0.02482 -0.02626 2.06952 A6 2.07135 0.01451 0.00000 0.01762 0.01698 2.08833 A7 2.10928 0.01772 0.00000 0.02283 0.01961 2.12889 A8 2.05063 -0.03242 0.00000 0.01213 0.01183 2.06246 A9 2.11929 0.01534 0.00000 -0.02467 -0.02780 2.09149 A10 1.94646 0.04391 0.00000 0.03472 0.03681 1.98327 A11 2.16155 -0.02095 0.00000 -0.01824 -0.01934 2.14220 A12 2.17508 -0.02319 0.00000 -0.01672 -0.01782 2.15726 A13 1.89215 0.00811 0.00000 0.01705 0.01376 1.90591 A14 1.95276 0.01898 0.00000 0.03780 0.03750 1.99026 A15 1.66118 -0.01448 0.00000 -0.00198 -0.00308 1.65810 A16 1.92001 -0.01298 0.00000 0.02715 0.02804 1.94805 A17 2.48244 -0.01640 0.00000 -0.08821 -0.08860 2.39384 A18 1.51175 0.02782 0.00000 0.02918 0.02828 1.54003 A19 1.95842 0.01895 0.00000 0.03250 0.03222 1.99064 A20 1.94269 -0.01357 0.00000 0.00425 0.00449 1.94718 A21 1.50195 0.02808 0.00000 0.02828 0.02843 1.53038 A22 1.89059 0.00815 0.00000 0.01604 0.01480 1.90539 A23 1.73103 -0.01414 0.00000 -0.05905 -0.05984 1.67118 A24 2.40100 -0.01762 0.00000 -0.00926 -0.00970 2.39130 A25 1.70229 -0.02495 0.00000 -0.14491 -0.14266 1.55963 A26 1.47451 -0.02705 0.00000 0.08584 0.08328 1.55779 D1 3.09331 0.01889 0.00000 0.07230 0.07304 -3.11683 D2 0.06572 0.03125 0.00000 -0.00865 -0.00870 0.05702 D3 -0.06094 0.00263 0.00000 0.05639 0.05674 -0.00420 D4 -3.08854 0.01499 0.00000 -0.02457 -0.02500 -3.11353 D5 0.00520 0.00133 0.00000 -0.00362 -0.00410 0.00110 D6 3.13213 -0.01552 0.00000 -0.02060 -0.02068 3.11145 D7 -3.12369 0.01767 0.00000 0.01221 0.01197 -3.11172 D8 0.00324 0.00081 0.00000 -0.00477 -0.00461 -0.00138 D9 -1.73571 0.02299 0.00000 0.06120 0.06313 -1.67258 D10 1.51734 0.03489 0.00000 -0.01786 -0.01676 1.50058 D11 3.06315 -0.01976 0.00000 0.04154 0.04291 3.10606 D12 -0.06364 -0.00277 0.00000 0.05869 0.05967 -0.00397 D13 0.01597 -0.02801 0.00000 -0.07892 -0.07947 -0.06350 D14 -3.11082 -0.01103 0.00000 -0.06178 -0.06271 3.10965 D15 1.65557 -0.02507 0.00000 0.02352 0.02441 1.67999 D16 -1.39103 -0.03349 0.00000 -0.10041 -0.09792 -1.48896 D17 -0.01352 -0.00067 0.00000 0.01550 0.01579 0.00227 D18 2.10850 0.01354 0.00000 0.06232 0.06271 2.17121 D19 -1.72941 0.00349 0.00000 0.06822 0.06896 -1.66045 D20 -2.11778 -0.01460 0.00000 -0.04950 -0.05000 -2.16778 D21 0.00424 -0.00038 0.00000 -0.00268 -0.00308 0.00115 D22 2.44951 -0.01044 0.00000 0.00322 0.00317 2.45269 D23 1.63104 -0.00576 0.00000 0.02388 0.02390 1.65495 D24 -2.53013 0.00846 0.00000 0.07069 0.07083 -2.45930 D25 -0.08485 -0.00160 0.00000 0.07660 0.07708 -0.00777 D26 -2.03114 0.00508 0.00000 -0.02908 -0.03069 -2.06184 D27 0.22742 -0.02318 0.00000 -0.10210 -0.09988 0.12754 D28 2.30270 -0.01644 0.00000 -0.06926 -0.07058 2.23212 D29 -2.21451 0.01832 0.00000 -0.01326 -0.01430 -2.22881 D30 2.11601 -0.00513 0.00000 -0.05088 -0.05044 2.06557 D31 -0.16075 0.02206 0.00000 0.02270 0.02186 -0.13889 Item Value Threshold Converged? Maximum Force 0.063495 0.000450 NO RMS Force 0.022317 0.000300 NO Maximum Displacement 0.224064 0.001800 NO RMS Displacement 0.071635 0.001200 NO Predicted change in Energy=-3.861708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350617 0.517506 0.411373 2 6 0 1.059764 0.425364 0.434620 3 6 0 0.162424 2.881178 0.443283 4 6 0 -0.858125 1.905167 0.417067 5 6 0 1.821715 1.327189 -1.424942 6 1 0 2.917499 1.243729 -1.411596 7 1 0 1.426446 0.755321 -2.274361 8 6 0 1.334213 2.690290 -1.426690 9 1 0 2.128363 3.450163 -1.416702 10 1 0 0.665749 2.878644 -2.276807 11 1 0 -0.054481 3.928599 0.418017 12 1 0 1.562801 -0.518843 0.410916 13 1 0 1.172057 2.550921 0.515833 14 1 0 1.628131 1.323869 0.507046 15 1 0 -1.900788 2.139954 0.374491 16 1 0 -0.995369 -0.334781 0.365590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413579 0.000000 3 C 2.418919 2.614635 0.000000 4 C 1.477565 2.422483 1.412375 0.000000 5 C 2.957476 2.202686 2.942515 3.302816 0.000000 6 H 3.811981 2.743978 3.703007 4.246981 1.099040 7 H 3.229191 2.753525 3.674590 3.712842 1.097626 8 C 3.307282 2.944433 2.215023 2.970219 1.447655 9 H 4.252960 3.703877 2.765539 3.829991 2.145022 10 H 3.719447 3.677726 2.766268 3.244505 2.113988 11 H 3.423929 3.676203 1.069942 2.177182 3.699181 12 H 2.176049 1.070110 3.677261 3.425893 2.616342 13 H 2.542483 2.130070 1.064750 2.132696 2.384572 14 H 2.138882 1.065644 2.139526 2.554892 1.941666 15 H 2.244265 3.421740 2.193396 1.069618 4.213736 16 H 1.069670 2.192296 3.418905 2.244738 3.728822 6 7 8 9 10 6 H 0.000000 7 H 1.790571 0.000000 8 C 2.144659 2.114512 0.000000 9 H 2.343312 2.913836 1.099173 0.000000 10 H 2.914089 2.255475 1.097734 1.790433 0.000000 11 H 4.403257 4.417209 2.620080 2.891350 2.980472 12 H 2.874616 2.975365 3.705075 4.406025 4.423966 13 H 2.910378 3.327773 1.954255 2.336204 2.857024 14 H 2.313025 2.846076 2.385965 2.910699 3.330667 15 H 5.216245 4.472595 3.743307 4.599899 3.763264 16 H 4.578278 3.744710 4.217852 5.221117 4.479696 11 12 13 14 15 11 H 0.000000 12 H 4.732377 0.000000 13 H 1.847149 3.096310 0.000000 14 H 3.102213 1.846374 1.309097 0.000000 15 H 2.570991 4.366575 3.103425 3.624476 0.000000 16 H 4.366282 2.565184 3.612144 3.107069 2.635180 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 -1.407449 0.739284 0.315083 2 6 0 -0.433228 1.307180 -0.537321 3 6 0 -0.440377 -1.307445 -0.537467 4 6 0 -1.412337 -0.738272 0.314671 5 6 0 1.548624 0.722334 0.225598 6 1 0 2.305467 1.174721 -0.430468 7 1 0 1.662194 1.126258 1.239861 8 6 0 1.556473 -0.725299 0.224126 9 1 0 2.319623 -1.168548 -0.431094 10 1 0 1.673304 -1.129189 1.238149 11 1 0 -0.305628 -2.365968 -0.615879 12 1 0 -0.303811 2.366408 -0.617462 13 1 0 0.151786 -0.652567 -1.132590 14 1 0 0.163774 0.656475 -1.133784 15 1 0 -2.072548 -1.314729 0.927781 16 1 0 -2.064397 1.320438 0.927352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7352693 3.2749539 2.2670076 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 224.6382584266 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= 5.77D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999355 -0.008542 -0.004797 -0.034545 Ang= -4.12 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=4723872. 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) = -231.513869990 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0038 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 0.025685405 0.062347719 0.007188772 2 6 -0.028553933 -0.017086145 -0.041634416 3 6 -0.032857885 -0.004719917 -0.041563201 4 6 0.059581940 -0.031647722 0.006021784 5 6 -0.001780569 0.033667263 -0.051433838 6 1 -0.014486583 -0.007211371 0.019834025 7 1 -0.003101920 -0.005681374 0.024402401 8 6 0.019382818 -0.028118082 -0.050386398 9 1 -0.015809063 -0.003611062 0.020326921 10 1 -0.006063826 0.002432310 0.024436390 11 1 0.000719714 0.000640609 0.005674905 12 1 0.001064305 0.000053788 0.005157488 13 1 -0.013236838 0.029234815 0.036503551 14 1 0.007815963 -0.031004176 0.036919657 15 1 0.000733513 0.000695830 -0.000777254 16 1 0.000906959 0.000007515 -0.000670788 ------------------------------------------------------------------- Cartesian Forces: Max 0.062347719 RMS 0.024901469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035949545 RMS 0.016539719 Search for a saddle point. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.28520 -0.02982 -0.00157 -0.00078 0.00568 Eigenvalues --- 0.01697 0.01776 0.02035 0.02562 0.02596 Eigenvalues --- 0.03057 0.03260 0.03911 0.04499 0.04793 Eigenvalues --- 0.06107 0.06726 0.08802 0.09103 0.10690 Eigenvalues --- 0.11255 0.11404 0.12093 0.13533 0.14670 Eigenvalues --- 0.17450 0.19313 0.19906 0.23595 0.26707 Eigenvalues --- 0.28255 0.29580 0.29899 0.30303 0.30745 Eigenvalues --- 0.40261 0.40706 0.40843 0.40963 0.41086 Eigenvalues --- 0.41624 0.85317 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R1 1 0.46923 0.46559 -0.26080 0.23513 -0.22225 R6 R16 R13 D16 D10 1 -0.22182 0.21372 0.21039 0.20407 -0.20052 RFO step: Lambda0=1.794864152D-03 Lambda=-8.45302526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.06060349 RMS(Int)= 0.00352441 Iteration 2 RMS(Cart)= 0.00417996 RMS(Int)= 0.00124988 Iteration 3 RMS(Cart)= 0.00001776 RMS(Int)= 0.00124977 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00124977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67128 -0.03595 0.00000 -0.03369 -0.03235 2.63893 R2 2.79219 -0.03321 0.00000 -0.04538 -0.04537 2.74682 R3 2.02138 -0.00052 0.00000 0.00150 0.00150 2.02288 R4 2.02221 0.00034 0.00000 0.00138 0.00138 2.02359 R5 2.01378 -0.01544 0.00000 0.00765 0.00883 2.02261 R6 2.66900 -0.03564 0.00000 -0.05537 -0.05673 2.61227 R7 2.02190 0.00035 0.00000 -0.00120 -0.00120 2.02070 R8 2.01209 -0.01505 0.00000 -0.01041 -0.01156 2.00053 R9 2.02129 -0.00053 0.00000 0.00082 0.00082 2.02210 R10 2.07688 -0.01366 0.00000 -0.01658 -0.01658 2.06031 R11 2.07421 -0.01481 0.00000 -0.01715 -0.01715 2.05706 R12 2.73567 -0.00402 0.00000 -0.06155 -0.06145 2.67423 R13 3.66922 0.00487 0.00000 0.15438 0.15478 3.82400 R14 2.07714 -0.01373 0.00000 -0.01630 -0.01630 2.06084 R15 2.07442 -0.01481 0.00000 -0.01693 -0.01693 2.05748 R16 3.69301 0.00397 0.00000 0.00036 -0.00016 3.69285 A1 1.98652 0.03531 0.00000 0.04770 0.04999 2.03651 A2 2.15335 -0.01831 0.00000 -0.02765 -0.02879 2.12456 A3 2.14293 -0.01734 0.00000 -0.02017 -0.02131 2.12162 A4 2.12488 0.01290 0.00000 -0.00114 -0.00370 2.12118 A5 2.06952 -0.02279 0.00000 0.02474 0.02705 2.09657 A6 2.08833 0.00964 0.00000 -0.02577 -0.02813 2.06021 A7 2.12889 0.01275 0.00000 0.02851 0.02911 2.15800 A8 2.06246 -0.02274 0.00000 -0.04209 -0.04371 2.01875 A9 2.09149 0.00977 0.00000 0.01433 0.01493 2.10642 A10 1.98327 0.03526 0.00000 0.01445 0.01386 1.99713 A11 2.14220 -0.01723 0.00000 -0.01844 -0.01838 2.12383 A12 2.15726 -0.01839 0.00000 0.00301 0.00302 2.16028 A13 1.90591 0.00639 0.00000 0.01788 0.01450 1.92042 A14 1.99026 0.01686 0.00000 0.03453 0.03394 2.02420 A15 1.65810 -0.01445 0.00000 -0.07400 -0.07601 1.58209 A16 1.94805 -0.00850 0.00000 0.01730 0.01801 1.96606 A17 2.39384 -0.01723 0.00000 -0.04377 -0.04686 2.34698 A18 1.54003 0.02368 0.00000 0.05684 0.05893 1.59896 A19 1.99064 0.01663 0.00000 0.04179 0.04085 2.03150 A20 1.94718 -0.00890 0.00000 0.02890 0.02756 1.97474 A21 1.53038 0.02466 0.00000 0.00191 0.00265 1.53303 A22 1.90539 0.00672 0.00000 0.01674 0.01412 1.91951 A23 1.67118 -0.01492 0.00000 -0.00554 -0.00669 1.66450 A24 2.39130 -0.01725 0.00000 -0.07506 -0.07466 2.31664 A25 1.55963 -0.01615 0.00000 0.08243 0.08031 1.63994 A26 1.55779 -0.01609 0.00000 -0.13522 -0.13394 1.42384 D1 -3.11683 0.01473 0.00000 0.00301 0.00202 -3.11481 D2 0.05702 0.02363 0.00000 0.08165 0.08155 0.13857 D3 -0.00420 0.00163 0.00000 -0.00178 -0.00225 -0.00645 D4 -3.11353 0.01052 0.00000 0.07686 0.07727 -3.03626 D5 0.00110 -0.00009 0.00000 0.04789 0.04820 0.04930 D6 3.11145 -0.01305 0.00000 0.01418 0.01475 3.12620 D7 -3.11172 0.01296 0.00000 0.05279 0.05261 -3.05911 D8 -0.00138 -0.00001 0.00000 0.01909 0.01916 0.01779 D9 -1.67258 0.01740 0.00000 -0.00017 -0.00178 -1.67435 D10 1.50058 0.02602 0.00000 0.07634 0.07459 1.57517 D11 3.10606 -0.01467 0.00000 -0.02572 -0.02595 3.08011 D12 -0.00397 -0.00162 0.00000 0.00875 0.00872 0.00475 D13 -0.06350 -0.02352 0.00000 0.00567 0.00614 -0.05736 D14 3.10965 -0.01046 0.00000 0.04014 0.04081 -3.13272 D15 1.67999 -0.01823 0.00000 -0.03249 -0.03315 1.64684 D16 -1.48896 -0.02682 0.00000 -0.00154 -0.00181 -1.49076 D17 0.00227 -0.00004 0.00000 -0.02285 -0.02328 -0.02101 D18 2.17121 0.01480 0.00000 0.05577 0.05628 2.22749 D19 -1.66045 0.00532 0.00000 -0.01766 -0.01724 -1.67769 D20 -2.16778 -0.01499 0.00000 -0.08804 -0.08790 -2.25568 D21 0.00115 -0.00014 0.00000 -0.00942 -0.00834 -0.00718 D22 2.45269 -0.00962 0.00000 -0.08285 -0.08186 2.37083 D23 1.65495 -0.00523 0.00000 -0.07840 -0.07887 1.57607 D24 -2.45930 0.00961 0.00000 0.00023 0.00069 -2.45861 D25 -0.00777 0.00013 0.00000 -0.07320 -0.07283 -0.08060 D26 -2.06184 0.00383 0.00000 0.00985 0.00823 -2.05360 D27 0.12754 -0.02033 0.00000 -0.10041 -0.09695 0.03059 D28 2.23212 -0.01496 0.00000 -0.02910 -0.02732 2.20480 D29 -2.22881 0.01468 0.00000 0.02178 0.02163 -2.20718 D30 2.06557 -0.00430 0.00000 -0.02040 -0.01964 2.04593 D31 -0.13889 0.02081 0.00000 0.02701 0.02679 -0.11210 Item Value Threshold Converged? Maximum Force 0.035950 0.000450 NO RMS Force 0.016540 0.000300 NO Maximum Displacement 0.192201 0.001800 NO RMS Displacement 0.061644 0.001200 NO Predicted change in Energy=-2.881847D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300303 0.565001 0.371176 2 6 0 1.090015 0.440668 0.411856 3 6 0 0.121718 2.910327 0.454430 4 6 0 -0.836885 1.914690 0.428159 5 6 0 1.792547 1.326260 -1.412515 6 1 0 2.871416 1.172889 -1.377850 7 1 0 1.355140 0.720995 -2.204517 8 6 0 1.358836 2.672690 -1.453030 9 1 0 2.138846 3.434349 -1.425480 10 1 0 0.669299 2.875753 -2.270791 11 1 0 -0.108172 3.954551 0.441622 12 1 0 1.568877 -0.515160 0.350390 13 1 0 1.126585 2.578644 0.485009 14 1 0 1.700431 1.297524 0.608755 15 1 0 -1.889454 2.103220 0.388588 16 1 0 -0.939114 -0.288135 0.271334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396459 0.000000 3 C 2.384447 2.653041 0.000000 4 C 1.453557 2.426098 1.382354 0.000000 5 C 2.853260 2.146196 2.964190 3.263165 0.000000 6 H 3.672659 2.629180 3.733200 4.190876 1.090267 7 H 3.065782 2.644671 3.658484 3.627791 1.088549 8 C 3.243890 2.920957 2.285900 2.989085 1.415140 9 H 4.172598 3.665785 2.806683 3.821036 2.136382 10 H 3.641386 3.647360 2.779904 3.236752 2.097439 11 H 3.395722 3.712670 1.069307 2.166157 3.736104 12 H 2.158938 1.070838 3.720088 3.420221 2.559042 13 H 2.470572 2.139540 1.058634 2.073471 2.369086 14 H 2.143822 1.070318 2.262142 2.617534 2.023572 15 H 2.211747 3.412017 2.168080 1.070052 4.171903 16 H 1.070462 2.160617 3.374766 2.210765 3.592157 6 7 8 9 10 6 H 0.000000 7 H 1.785128 0.000000 8 C 2.131421 2.091377 0.000000 9 H 2.377631 2.929741 1.090550 0.000000 10 H 2.923424 2.262245 1.088774 1.784978 0.000000 11 H 4.463863 4.427100 2.717533 2.967452 3.020836 12 H 2.744619 2.846281 3.668628 4.367746 4.379284 13 H 2.913903 3.276683 1.954170 2.325268 2.809238 14 H 2.309402 2.892423 2.501744 2.982673 3.441776 15 H 5.162529 4.377457 3.777200 4.614103 3.770454 16 H 4.401652 3.523036 4.125590 5.119561 4.365728 11 12 13 14 15 11 H 0.000000 12 H 4.774844 0.000000 13 H 1.849224 3.128158 0.000000 14 H 3.218505 1.835725 1.409213 0.000000 15 H 2.569670 4.337906 3.054802 3.685770 0.000000 16 H 4.326644 2.519486 3.539942 3.097639 2.575941 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 -1.295165 0.798471 0.315783 2 6 0 -0.328426 1.330457 -0.540082 3 6 0 -0.564298 -1.311996 -0.519290 4 6 0 -1.451401 -0.646633 0.306084 5 6 0 1.551396 0.627792 0.220632 6 1 0 2.288017 1.095015 -0.433412 7 1 0 1.622868 1.047458 1.222486 8 6 0 1.533209 -0.787230 0.222615 9 1 0 2.241190 -1.282135 -0.443065 10 1 0 1.600738 -1.214679 1.221692 11 1 0 -0.512506 -2.377207 -0.597147 12 1 0 -0.131647 2.382384 -0.577782 13 1 0 0.084595 -0.696653 -1.085856 14 1 0 0.164595 0.700536 -1.251215 15 1 0 -2.158436 -1.139799 0.940039 16 1 0 -1.871301 1.419916 0.969819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7304584 3.3572886 2.3018160 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 226.3072890766 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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.002141 -0.002912 0.030311 Ang= 3.50 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=4723900. 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) = -231.539904011 A.U. after 14 cycles NFock= 14 Conv=0.94D-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 0.015891499 0.037537869 0.014458584 2 6 -0.018050797 -0.007799760 -0.034064892 3 6 -0.022621000 -0.003034890 -0.030805353 4 6 0.037954671 -0.023320503 0.000416343 5 6 0.002874799 0.022363330 -0.048843903 6 1 -0.009839857 -0.004378438 0.017648758 7 1 -0.003082848 -0.006118213 0.019136598 8 6 0.016595205 -0.019422879 -0.047096099 9 1 -0.011170003 -0.001733147 0.019291394 10 1 -0.007974033 0.002997662 0.019819552 11 1 0.001055205 0.000530474 0.004498934 12 1 -0.000055131 -0.000692533 0.004371169 13 1 -0.004140573 0.027393378 0.032675587 14 1 0.001842614 -0.024704803 0.030128863 15 1 0.000212477 0.000700743 -0.000484615 16 1 0.000507774 -0.000318290 -0.001150920 ------------------------------------------------------------------- Cartesian Forces: Max 0.048843903 RMS 0.019280471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026241013 RMS 0.011745126 Search for a saddle point. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.28348 -0.01634 -0.00105 0.00479 0.01047 Eigenvalues --- 0.01694 0.01877 0.02306 0.02591 0.02776 Eigenvalues --- 0.03043 0.03234 0.03901 0.04481 0.04816 Eigenvalues --- 0.06052 0.06703 0.08856 0.09134 0.10828 Eigenvalues --- 0.11244 0.11386 0.12074 0.13532 0.14641 Eigenvalues --- 0.17330 0.19259 0.20053 0.23642 0.27280 Eigenvalues --- 0.28576 0.29579 0.29901 0.30303 0.31021 Eigenvalues --- 0.40406 0.40698 0.40843 0.40962 0.41099 Eigenvalues --- 0.41589 0.85380 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R2 R1 1 0.47580 0.45563 -0.26545 0.23810 -0.22909 R16 D16 R6 R13 D10 1 0.22295 0.21336 -0.21312 0.20681 -0.18654 RFO step: Lambda0=4.912436474D-04 Lambda=-6.29500083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.05210268 RMS(Int)= 0.00376572 Iteration 2 RMS(Cart)= 0.00388408 RMS(Int)= 0.00166165 Iteration 3 RMS(Cart)= 0.00002307 RMS(Int)= 0.00166154 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00166154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 -0.02362 0.00000 -0.02195 -0.02368 2.61524 R2 2.74682 -0.01970 0.00000 -0.02444 -0.02463 2.72219 R3 2.02288 0.00006 0.00000 0.00102 0.00102 2.02390 R4 2.02359 0.00034 0.00000 -0.00018 -0.00018 2.02341 R5 2.02261 -0.00935 0.00000 -0.00673 -0.00804 2.01457 R6 2.61227 -0.01682 0.00000 0.00033 0.00191 2.61418 R7 2.02070 0.00024 0.00000 0.00157 0.00157 2.02227 R8 2.00053 -0.00911 0.00000 0.00870 0.01022 2.01074 R9 2.02210 -0.00007 0.00000 0.00162 0.00162 2.02373 R10 2.06031 -0.00856 0.00000 -0.01009 -0.01009 2.05022 R11 2.05706 -0.00928 0.00000 -0.01081 -0.01081 2.04625 R12 2.67423 0.00123 0.00000 -0.05650 -0.05638 2.61784 R13 3.82400 0.01034 0.00000 0.05366 0.05277 3.87676 R14 2.06084 -0.00871 0.00000 -0.01040 -0.01040 2.05045 R15 2.05748 -0.00928 0.00000 -0.01138 -0.01138 2.04610 R16 3.69285 0.00801 0.00000 0.18397 0.18492 3.87776 A1 2.03651 0.02469 0.00000 0.00622 0.00544 2.04195 A2 2.12456 -0.01292 0.00000 0.00413 0.00421 2.12878 A3 2.12162 -0.01207 0.00000 -0.01149 -0.01143 2.11019 A4 2.12118 0.00763 0.00000 0.01813 0.01894 2.14013 A5 2.09657 -0.01392 0.00000 -0.01485 -0.01642 2.08016 A6 2.06021 0.00546 0.00000 -0.00435 -0.00362 2.05658 A7 2.15800 0.00864 0.00000 -0.01137 -0.01396 2.14404 A8 2.01875 -0.01475 0.00000 0.03740 0.04130 2.06005 A9 2.10642 0.00614 0.00000 -0.02584 -0.02832 2.07810 A10 1.99713 0.02624 0.00000 0.03673 0.03954 2.03667 A11 2.12383 -0.01303 0.00000 -0.01297 -0.01433 2.10949 A12 2.16028 -0.01371 0.00000 -0.02407 -0.02550 2.13478 A13 1.92042 0.00380 0.00000 0.01241 0.00893 1.92935 A14 2.02420 0.01250 0.00000 0.03467 0.03332 2.05752 A15 1.58209 -0.01157 0.00000 -0.02109 -0.02235 1.55974 A16 1.96606 -0.00319 0.00000 0.04308 0.04174 2.00780 A17 2.34698 -0.01627 0.00000 -0.07894 -0.07819 2.26879 A18 1.59896 0.01702 0.00000 0.00352 0.00439 1.60335 A19 2.03150 0.01329 0.00000 0.03138 0.03000 2.06149 A20 1.97474 -0.00552 0.00000 0.03682 0.03756 2.01231 A21 1.53303 0.01875 0.00000 0.05793 0.06102 1.59405 A22 1.91951 0.00516 0.00000 0.01468 0.00949 1.92900 A23 1.66450 -0.01479 0.00000 -0.07912 -0.08158 1.58292 A24 2.31664 -0.01407 0.00000 -0.06559 -0.06967 2.24696 A25 1.63994 -0.01151 0.00000 -0.12313 -0.12200 1.51794 A26 1.42384 -0.00735 0.00000 0.03186 0.02937 1.45321 D1 -3.11481 0.01005 0.00000 0.01214 0.01245 -3.10236 D2 0.13857 0.01867 0.00000 0.02394 0.02390 0.16247 D3 -0.00645 -0.00024 0.00000 -0.02626 -0.02602 -0.03248 D4 -3.03626 0.00838 0.00000 -0.01446 -0.01457 -3.05083 D5 0.04930 -0.00110 0.00000 -0.04820 -0.04805 0.00125 D6 3.12620 -0.00972 0.00000 -0.05417 -0.05358 3.07262 D7 -3.05911 0.00919 0.00000 -0.01019 -0.01033 -3.06944 D8 0.01779 0.00057 0.00000 -0.01615 -0.01586 0.00192 D9 -1.67435 0.01055 0.00000 0.02247 0.02364 -1.65072 D10 1.57517 0.01868 0.00000 0.03240 0.03306 1.60823 D11 3.08011 -0.00957 0.00000 -0.02391 -0.02277 3.05734 D12 0.00475 -0.00082 0.00000 -0.01834 -0.01767 -0.01293 D13 -0.05736 -0.01679 0.00000 -0.07577 -0.07520 -0.13256 D14 -3.13272 -0.00804 0.00000 -0.07020 -0.07010 3.08036 D15 1.64684 -0.01148 0.00000 -0.02373 -0.02157 1.62527 D16 -1.49076 -0.01848 0.00000 -0.07397 -0.07199 -1.56276 D17 -0.02101 -0.00062 0.00000 0.01398 0.01445 -0.00656 D18 2.22749 0.01413 0.00000 0.10136 0.10125 2.32873 D19 -1.67769 0.00655 0.00000 0.07349 0.07415 -1.60354 D20 -2.25568 -0.01447 0.00000 -0.07616 -0.07683 -2.33251 D21 -0.00718 0.00028 0.00000 0.01122 0.00996 0.00278 D22 2.37083 -0.00729 0.00000 -0.01665 -0.01713 2.35370 D23 1.57607 -0.00468 0.00000 -0.00636 -0.00712 1.56895 D24 -2.45861 0.01007 0.00000 0.08102 0.07967 -2.37894 D25 -0.08060 0.00249 0.00000 0.05315 0.05258 -0.02803 D26 -2.05360 0.00187 0.00000 0.01408 0.01292 -2.04068 D27 0.03059 -0.01471 0.00000 -0.03579 -0.03506 -0.00447 D28 2.20480 -0.01067 0.00000 -0.01994 -0.01972 2.18508 D29 -2.20718 0.01319 0.00000 0.05586 0.05402 -2.15316 D30 2.04593 -0.00170 0.00000 0.01969 0.02210 2.06803 D31 -0.11210 0.01791 0.00000 0.13752 0.13218 0.02008 Item Value Threshold Converged? Maximum Force 0.026241 0.000450 NO RMS Force 0.011745 0.000300 NO Maximum Displacement 0.200416 0.001800 NO RMS Displacement 0.053309 0.001200 NO Predicted change in Energy=-2.456650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285790 0.561586 0.376009 2 6 0 1.088817 0.405676 0.413420 3 6 0 0.146915 2.925328 0.443822 4 6 0 -0.791593 1.910281 0.393060 5 6 0 1.794062 1.344624 -1.444805 6 1 0 2.864064 1.172959 -1.392874 7 1 0 1.341853 0.702089 -2.189909 8 6 0 1.347868 2.656078 -1.452886 9 1 0 2.087584 3.448183 -1.400729 10 1 0 0.598376 2.885194 -2.199958 11 1 0 -0.114826 3.961285 0.384850 12 1 0 1.562325 -0.553664 0.369294 13 1 0 1.166038 2.657209 0.591065 14 1 0 1.703452 1.255889 0.602766 15 1 0 -1.840837 2.104725 0.302902 16 1 0 -0.948526 -0.273173 0.271111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383926 0.000000 3 C 2.403977 2.690121 0.000000 4 C 1.440522 2.408358 1.383363 0.000000 5 C 2.873029 2.198180 2.962875 3.222317 0.000000 6 H 3.663920 2.646304 3.718487 4.134855 1.084929 7 H 3.041858 2.632339 3.647904 3.561326 1.082831 8 C 3.224995 2.935049 2.261036 2.922503 1.385303 9 H 4.137891 3.680424 2.727992 3.724578 2.124396 10 H 3.580016 3.635696 2.682350 3.099389 2.091238 11 H 3.404006 3.753921 1.070137 2.159791 3.720000 12 H 2.158555 1.070743 3.756638 3.407714 2.635936 13 H 2.558454 2.259850 1.064040 2.104620 2.502410 14 H 2.119094 1.066064 2.288033 2.587944 2.051495 15 H 2.191983 3.388488 2.155088 1.070911 4.104232 16 H 1.071002 2.152174 3.385296 2.192480 3.617102 6 7 8 9 10 6 H 0.000000 7 H 1.781603 0.000000 8 C 2.121814 2.088375 0.000000 9 H 2.404086 2.952956 1.085049 0.000000 10 H 2.952368 2.306254 1.082751 1.781422 0.000000 11 H 4.450714 4.401551 2.687064 2.881349 2.889267 12 H 2.789442 2.859203 3.697131 4.407228 4.399546 13 H 3.003715 3.404000 2.052023 2.332837 2.857276 14 H 2.310081 2.869926 2.512503 2.994611 3.425068 15 H 5.087233 4.279136 3.681660 4.487730 3.580950 16 H 4.404087 3.500513 4.101963 5.085420 4.298183 11 12 13 14 15 11 H 0.000000 12 H 4.816414 0.000000 13 H 1.839498 3.242828 0.000000 14 H 3.266923 1.830003 1.500882 0.000000 15 H 2.536265 4.318906 3.070761 3.656833 0.000000 16 H 4.317247 2.528377 3.627794 3.079126 2.540006 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 -1.325696 0.752980 0.309824 2 6 0 -0.401232 1.344385 -0.533300 3 6 0 -0.500086 -1.343912 -0.527145 4 6 0 -1.380289 -0.686502 0.313539 5 6 0 1.544760 0.662638 0.228492 6 1 0 2.237507 1.170855 -0.433994 7 1 0 1.556606 1.116665 1.211468 8 6 0 1.540573 -0.722646 0.222537 9 1 0 2.224493 -1.233158 -0.447510 10 1 0 1.546889 -1.189536 1.199431 11 1 0 -0.403861 -2.409506 -0.548171 12 1 0 -0.259863 2.404636 -0.582024 13 1 0 0.070865 -0.759763 -1.209029 14 1 0 0.116826 0.740043 -1.242440 15 1 0 -2.027701 -1.210005 0.987076 16 1 0 -1.929939 1.328112 0.981509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6694827 3.4109284 2.3185452 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 226.7671211494 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= 5.35D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 -0.000573 -0.001636 -0.018628 Ang= -2.14 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=4724028. 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) = -231.562069276 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0023 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 0.016432945 0.027232253 0.008734961 2 6 -0.017515303 -0.005376646 -0.023002113 3 6 -0.019075385 -0.010167537 -0.026640720 4 6 0.031377017 -0.009053768 0.006664716 5 6 0.006511552 0.009805882 -0.044115885 6 1 -0.006712669 -0.002810991 0.016301102 7 1 -0.004064418 -0.004923082 0.015369896 8 6 0.010469138 -0.004223262 -0.042488380 9 1 -0.007176125 -0.001914699 0.017231132 10 1 -0.006615491 0.001053423 0.015504784 11 1 -0.000119735 0.000548671 0.004288976 12 1 -0.000554580 -0.000773677 0.002504182 13 1 -0.007380562 0.019424726 0.025846567 14 1 0.003536814 -0.019287995 0.025496596 15 1 0.000200612 0.000930749 -0.000890996 16 1 0.000686191 -0.000464049 -0.000804818 ------------------------------------------------------------------- Cartesian Forces: Max 0.044115885 RMS 0.015582092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021001264 RMS 0.009317402 Search for a saddle point. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.28115 -0.00712 0.00064 0.00782 0.01602 Eigenvalues --- 0.01866 0.01905 0.02285 0.02620 0.02919 Eigenvalues --- 0.03030 0.03190 0.03885 0.04459 0.05142 Eigenvalues --- 0.05978 0.06816 0.09073 0.09263 0.10877 Eigenvalues --- 0.11239 0.11378 0.12078 0.13590 0.14605 Eigenvalues --- 0.17151 0.19234 0.20228 0.23688 0.27723 Eigenvalues --- 0.28844 0.29579 0.29907 0.30302 0.31094 Eigenvalues --- 0.40403 0.40686 0.40844 0.40961 0.41098 Eigenvalues --- 0.41553 0.85301 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R16 1 0.46793 0.45855 -0.27664 0.24085 0.22972 R1 R13 R6 D16 D10 1 -0.22090 0.21806 -0.21392 0.19678 -0.19145 RFO step: Lambda0=1.630821810D-05 Lambda=-4.34104693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.06013458 RMS(Int)= 0.00350476 Iteration 2 RMS(Cart)= 0.00400349 RMS(Int)= 0.00143323 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00143316 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00143316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61524 -0.01994 0.00000 -0.02371 -0.02469 2.59056 R2 2.72219 -0.01226 0.00000 -0.01874 -0.01865 2.70354 R3 2.02390 0.00002 0.00000 0.00145 0.00145 2.02535 R4 2.02341 0.00034 0.00000 0.00035 0.00035 2.02376 R5 2.01457 -0.00701 0.00000 -0.00143 -0.00240 2.01217 R6 2.61418 -0.02100 0.00000 -0.03795 -0.03689 2.57729 R7 2.02227 0.00032 0.00000 0.00154 0.00154 2.02381 R8 2.01074 -0.00698 0.00000 0.00083 0.00165 2.01240 R9 2.02373 0.00005 0.00000 0.00110 0.00110 2.02483 R10 2.05022 -0.00540 0.00000 -0.00776 -0.00776 2.04246 R11 2.04625 -0.00596 0.00000 -0.00892 -0.00892 2.03733 R12 2.61784 0.00847 0.00000 -0.00441 -0.00446 2.61339 R13 3.87676 0.01206 0.00000 0.06288 0.06249 3.93925 R14 2.05045 -0.00546 0.00000 -0.00739 -0.00739 2.04306 R15 2.04610 -0.00590 0.00000 -0.00739 -0.00739 2.03871 R16 3.87776 0.01016 0.00000 0.17591 0.17628 4.05404 A1 2.04195 0.02013 0.00000 0.02500 0.02480 2.06676 A2 2.12878 -0.01082 0.00000 -0.01456 -0.01455 2.11423 A3 2.11019 -0.00974 0.00000 -0.01126 -0.01115 2.09904 A4 2.14013 0.00522 0.00000 -0.00951 -0.01017 2.12996 A5 2.08016 -0.01076 0.00000 0.00491 0.00277 2.08292 A6 2.05658 0.00488 0.00000 0.01398 0.01333 2.06992 A7 2.14404 0.00524 0.00000 0.01133 0.00596 2.15001 A8 2.06005 -0.00931 0.00000 0.02383 0.02190 2.08195 A9 2.07810 0.00377 0.00000 -0.04210 -0.04674 2.03136 A10 2.03667 0.02055 0.00000 0.02148 0.02329 2.05995 A11 2.10949 -0.00981 0.00000 -0.01389 -0.01499 2.09450 A12 2.13478 -0.01114 0.00000 -0.00955 -0.01060 2.12418 A13 1.92935 0.00321 0.00000 0.02525 0.02171 1.95106 A14 2.05752 0.00975 0.00000 0.02719 0.02613 2.08365 A15 1.55974 -0.01092 0.00000 -0.04723 -0.04804 1.51170 A16 2.00780 -0.00293 0.00000 0.02793 0.02674 2.03454 A17 2.26879 -0.01225 0.00000 -0.07565 -0.07565 2.19313 A18 1.60335 0.01272 0.00000 0.02115 0.02202 1.62537 A19 2.06149 0.00955 0.00000 0.01601 0.01517 2.07666 A20 2.01231 -0.00345 0.00000 0.01026 0.01030 2.02260 A21 1.59405 0.01387 0.00000 0.03226 0.03369 1.62774 A22 1.92900 0.00369 0.00000 0.02399 0.02238 1.95138 A23 1.58292 -0.01226 0.00000 -0.06956 -0.07036 1.51256 A24 2.24696 -0.01213 0.00000 -0.02986 -0.03088 2.21608 A25 1.51794 -0.00668 0.00000 -0.16253 -0.15989 1.35806 A26 1.45321 -0.00450 0.00000 0.04688 0.04305 1.49626 D1 -3.10236 0.00726 0.00000 0.07272 0.07270 -3.02965 D2 0.16247 0.01334 0.00000 -0.01945 -0.02020 0.14228 D3 -0.03248 0.00006 0.00000 0.05938 0.05926 0.02678 D4 -3.05083 0.00613 0.00000 -0.03279 -0.03364 -3.08447 D5 0.00125 -0.00035 0.00000 0.00078 -0.00023 0.00102 D6 3.07262 -0.00702 0.00000 -0.03031 -0.03056 3.04206 D7 -3.06944 0.00684 0.00000 0.01413 0.01326 -3.05618 D8 0.00192 0.00017 0.00000 -0.01696 -0.01707 -0.01514 D9 -1.65072 0.00720 0.00000 0.07482 0.07658 -1.57414 D10 1.60823 0.01290 0.00000 -0.01132 -0.01148 1.59675 D11 3.05734 -0.00602 0.00000 0.04311 0.04466 3.10200 D12 -0.01293 0.00067 0.00000 0.07485 0.07569 0.06276 D13 -0.13256 -0.01319 0.00000 -0.12716 -0.12773 -0.26029 D14 3.08036 -0.00650 0.00000 -0.09542 -0.09670 2.98366 D15 1.62527 -0.00649 0.00000 0.04758 0.04842 1.67369 D16 -1.56276 -0.01333 0.00000 -0.11464 -0.11112 -1.67387 D17 -0.00656 -0.00022 0.00000 0.02083 0.02122 0.01466 D18 2.32873 0.01282 0.00000 0.09080 0.09102 2.41976 D19 -1.60354 0.00591 0.00000 0.08188 0.08247 -1.52107 D20 -2.33251 -0.01307 0.00000 -0.08328 -0.08371 -2.41622 D21 0.00278 -0.00003 0.00000 -0.01331 -0.01390 -0.01111 D22 2.35370 -0.00694 0.00000 -0.02223 -0.02245 2.33125 D23 1.56895 -0.00550 0.00000 -0.02047 -0.02063 1.54832 D24 -2.37894 0.00754 0.00000 0.04949 0.04918 -2.32976 D25 -0.02803 0.00063 0.00000 0.04057 0.04062 0.01260 D26 -2.04068 -0.00058 0.00000 -0.04971 -0.05142 -2.09210 D27 -0.00447 -0.01139 0.00000 -0.09017 -0.08872 -0.09319 D28 2.18508 -0.01005 0.00000 -0.07554 -0.07576 2.10932 D29 -2.15316 0.00992 0.00000 -0.00421 -0.00568 -2.15883 D30 2.06803 0.00040 0.00000 -0.01879 -0.01838 2.04965 D31 0.02008 0.01176 0.00000 0.02484 0.02329 0.04337 Item Value Threshold Converged? Maximum Force 0.021001 0.000450 NO RMS Force 0.009317 0.000300 NO Maximum Displacement 0.184944 0.001800 NO RMS Displacement 0.061164 0.001200 NO Predicted change in Energy=-1.813156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260895 0.576195 0.376671 2 6 0 1.091940 0.365203 0.444396 3 6 0 0.179254 2.931228 0.400461 4 6 0 -0.739413 1.924262 0.354284 5 6 0 1.800799 1.361488 -1.467025 6 1 0 2.866950 1.203924 -1.385290 7 1 0 1.347665 0.677483 -2.166403 8 6 0 1.302389 2.651410 -1.452085 9 1 0 1.993334 3.479121 -1.372403 10 1 0 0.508832 2.857889 -2.153172 11 1 0 -0.084598 3.968076 0.352855 12 1 0 1.519041 -0.613502 0.363118 13 1 0 1.180269 2.710331 0.688933 14 1 0 1.741434 1.192592 0.609834 15 1 0 -1.782892 2.120136 0.209767 16 1 0 -0.944328 -0.241568 0.263193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370863 0.000000 3 C 2.395930 2.723860 0.000000 4 C 1.430652 2.406790 1.363841 0.000000 5 C 2.875149 2.269052 2.929335 3.175934 0.000000 6 H 3.644443 2.683629 3.660081 4.068274 1.080825 7 H 3.010805 2.641814 3.610172 3.502029 1.078111 8 C 3.177219 2.977863 2.184412 2.821465 1.382944 9 H 4.070355 3.716148 2.595019 3.587051 2.128472 10 H 3.492666 3.647034 2.575858 2.952475 2.092652 11 H 3.396544 3.791216 1.070952 2.146151 3.696078 12 H 2.140966 1.070927 3.789662 3.397195 2.707286 13 H 2.594031 2.359497 1.064915 2.101208 2.617745 14 H 2.107993 1.064794 2.346721 2.599086 2.084561 15 H 2.174417 3.376315 2.131724 1.071495 4.028651 16 H 1.071771 2.132461 3.368666 2.177408 3.619277 6 7 8 9 10 6 H 0.000000 7 H 1.787597 0.000000 8 C 2.132493 2.099687 0.000000 9 H 2.437188 2.982700 1.081139 0.000000 10 H 2.980933 2.336234 1.078837 1.788653 0.000000 11 H 4.401513 4.384751 2.629667 2.744703 2.804433 12 H 2.859515 2.845081 3.741864 4.470631 4.404860 13 H 3.068640 3.509050 2.145307 2.345467 2.924066 14 H 2.290728 2.850944 2.563673 3.036598 3.453509 15 H 5.000468 4.186624 3.544426 4.313929 3.373390 16 H 4.396906 3.464220 4.044654 5.014833 4.190122 11 12 13 14 15 11 H 0.000000 12 H 4.854134 0.000000 13 H 1.815148 3.356901 0.000000 14 H 3.332228 1.836383 1.620090 0.000000 15 H 2.513873 4.289412 3.059126 3.666233 0.000000 16 H 4.297473 2.493292 3.661812 3.064358 2.506729 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 -1.357910 0.654676 0.313890 2 6 0 -0.534851 1.357475 -0.527486 3 6 0 -0.376233 -1.361762 -0.529181 4 6 0 -1.274377 -0.773534 0.311882 5 6 0 1.514596 0.743441 0.228375 6 1 0 2.146993 1.288607 -0.457957 7 1 0 1.465194 1.222033 1.193171 8 6 0 1.542531 -0.639216 0.224430 9 1 0 2.208977 -1.147793 -0.458256 10 1 0 1.522901 -1.113488 1.193229 11 1 0 -0.220179 -2.420388 -0.572707 12 1 0 -0.475992 2.426493 -0.502577 13 1 0 0.055536 -0.786992 -1.314839 14 1 0 0.046104 0.831711 -1.248492 15 1 0 -1.838232 -1.344274 1.022110 16 1 0 -1.993834 1.157610 1.014855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6014443 3.5084576 2.3523777 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 227.6687650922 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= 5.23D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999425 -0.005362 -0.003274 -0.033306 Ang= -3.88 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=4724100. 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) = -231.578201238 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.008756413 0.017937195 0.008831392 2 6 -0.013083255 -0.001416530 -0.024994614 3 6 -0.002963170 0.002711595 -0.013904938 4 6 0.011880842 -0.015908929 0.007776431 5 6 0.003951131 0.012452108 -0.035625705 6 1 -0.004631424 -0.001397554 0.013449347 7 1 -0.003508005 -0.003894403 0.011512415 8 6 0.011019111 -0.006898920 -0.036027353 9 1 -0.004441769 -0.002133158 0.012893606 10 1 -0.004638959 0.001270984 0.011590805 11 1 -0.002356215 0.000139096 0.000778390 12 1 0.000955101 -0.000225038 0.004494676 13 1 -0.005561923 0.011412716 0.018054637 14 1 0.004558555 -0.014733762 0.022949419 15 1 -0.000046334 0.000877933 -0.000977783 16 1 0.000109900 -0.000193333 -0.000800724 ------------------------------------------------------------------- Cartesian Forces: Max 0.036027353 RMS 0.011936573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013450834 RMS 0.006216572 Search for a saddle point. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.27744 0.00040 0.00289 0.00839 0.01450 Eigenvalues --- 0.01835 0.01950 0.02497 0.02720 0.03016 Eigenvalues --- 0.03106 0.03181 0.03864 0.04410 0.05057 Eigenvalues --- 0.05909 0.06797 0.09054 0.09199 0.10958 Eigenvalues --- 0.11306 0.11392 0.12184 0.13548 0.14588 Eigenvalues --- 0.16939 0.19307 0.20475 0.23635 0.27668 Eigenvalues --- 0.29568 0.29741 0.30015 0.30302 0.31111 Eigenvalues --- 0.40534 0.40673 0.40843 0.40961 0.41138 Eigenvalues --- 0.41496 0.84995 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R16 1 -0.47382 -0.44283 0.27906 -0.24596 -0.24181 R6 R13 R1 D10 D16 1 0.22261 -0.22164 0.21627 0.19286 -0.18373 RFO step: Lambda0=5.097873579D-05 Lambda=-3.11902830D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.04195446 RMS(Int)= 0.00237183 Iteration 2 RMS(Cart)= 0.00247113 RMS(Int)= 0.00109490 Iteration 3 RMS(Cart)= 0.00000630 RMS(Int)= 0.00109489 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59056 -0.01042 0.00000 -0.00831 -0.00783 2.58273 R2 2.70354 -0.00921 0.00000 -0.03438 -0.03435 2.66919 R3 2.02535 0.00016 0.00000 0.00185 0.00185 2.02720 R4 2.02376 0.00025 0.00000 0.00143 0.00143 2.02518 R5 2.01217 -0.00344 0.00000 0.00007 0.00046 2.01263 R6 2.57729 -0.00182 0.00000 0.02331 0.02285 2.60014 R7 2.02381 0.00068 0.00000 0.00121 0.00121 2.02501 R8 2.01240 -0.00244 0.00000 0.00086 0.00046 2.01286 R9 2.02483 0.00034 0.00000 0.00217 0.00217 2.02700 R10 2.04246 -0.00335 0.00000 -0.00690 -0.00690 2.03556 R11 2.03733 -0.00352 0.00000 -0.00718 -0.00718 2.03015 R12 2.61339 0.00019 0.00000 -0.01082 -0.01086 2.60253 R13 3.93925 0.01159 0.00000 0.17224 0.17251 4.11176 R14 2.04306 -0.00352 0.00000 -0.00703 -0.00703 2.03603 R15 2.03871 -0.00388 0.00000 -0.00796 -0.00796 2.03075 R16 4.05404 0.01137 0.00000 0.13618 0.13592 4.18996 A1 2.06676 0.01345 0.00000 0.02597 0.02708 2.09384 A2 2.11423 -0.00684 0.00000 -0.01366 -0.01434 2.09989 A3 2.09904 -0.00693 0.00000 -0.01430 -0.01499 2.08405 A4 2.12996 0.00373 0.00000 0.00786 0.00485 2.13481 A5 2.08292 -0.00484 0.00000 0.02282 0.02194 2.10486 A6 2.06992 0.00090 0.00000 -0.03392 -0.03664 2.03327 A7 2.15001 0.00189 0.00000 -0.01051 -0.01060 2.13941 A8 2.08195 -0.00738 0.00000 0.00155 0.00138 2.08333 A9 2.03136 0.00459 0.00000 0.00259 0.00241 2.03377 A10 2.05995 0.01307 0.00000 0.02197 0.02206 2.08201 A11 2.09450 -0.00616 0.00000 -0.00798 -0.00824 2.08626 A12 2.12418 -0.00735 0.00000 -0.01694 -0.01722 2.10696 A13 1.95106 0.00258 0.00000 0.02371 0.01998 1.97104 A14 2.08365 0.00580 0.00000 0.01455 0.01333 2.09698 A15 1.51170 -0.00918 0.00000 -0.08085 -0.08173 1.42997 A16 2.03454 -0.00196 0.00000 0.02817 0.02778 2.06233 A17 2.19313 -0.00965 0.00000 -0.06186 -0.06258 2.13055 A18 1.62537 0.01023 0.00000 0.03807 0.03911 1.66448 A19 2.07666 0.00630 0.00000 0.01835 0.01703 2.09369 A20 2.02260 -0.00141 0.00000 0.03281 0.03189 2.05449 A21 1.62774 0.00901 0.00000 0.02213 0.02272 1.65046 A22 1.95138 0.00207 0.00000 0.02200 0.01829 1.96967 A23 1.51256 -0.00891 0.00000 -0.06353 -0.06414 1.44842 A24 2.21608 -0.00884 0.00000 -0.06629 -0.06624 2.14984 A25 1.35806 0.00141 0.00000 -0.02549 -0.02718 1.33088 A26 1.49626 -0.00137 0.00000 -0.10101 -0.09968 1.39658 D1 -3.02965 0.00241 0.00000 -0.02021 -0.02105 -3.05071 D2 0.14228 0.01088 0.00000 0.10695 0.10727 0.24955 D3 0.02678 -0.00225 0.00000 -0.04760 -0.04814 -0.02136 D4 -3.08447 0.00622 0.00000 0.07956 0.08018 -3.00430 D5 0.00102 0.00041 0.00000 0.00741 0.00776 0.00878 D6 3.04206 -0.00477 0.00000 -0.02610 -0.02586 3.01620 D7 -3.05618 0.00503 0.00000 0.03454 0.03460 -3.02158 D8 -0.01514 -0.00015 0.00000 0.00104 0.00098 -0.01416 D9 -1.57414 -0.00008 0.00000 -0.03563 -0.03588 -1.61002 D10 1.59675 0.00804 0.00000 0.08645 0.08459 1.68133 D11 3.10200 -0.00486 0.00000 -0.02719 -0.02732 3.07468 D12 0.06276 0.00031 0.00000 0.00632 0.00613 0.06889 D13 -0.26029 -0.00928 0.00000 -0.06178 -0.06139 -0.32168 D14 2.98366 -0.00410 0.00000 -0.02827 -0.02794 2.95572 D15 1.67369 -0.00335 0.00000 -0.00883 -0.00939 1.66430 D16 -1.67387 -0.00768 0.00000 -0.04275 -0.04306 -1.71693 D17 0.01466 0.00002 0.00000 0.00061 0.00048 0.01513 D18 2.41976 0.01015 0.00000 0.10833 0.10890 2.52866 D19 -1.52107 0.00500 0.00000 0.06037 0.06088 -1.46019 D20 -2.41622 -0.01010 0.00000 -0.10405 -0.10443 -2.52064 D21 -0.01111 0.00002 0.00000 0.00367 0.00400 -0.00711 D22 2.33125 -0.00512 0.00000 -0.04429 -0.04402 2.28722 D23 1.54832 -0.00457 0.00000 -0.07034 -0.07107 1.47725 D24 -2.32976 0.00555 0.00000 0.03737 0.03736 -2.29241 D25 0.01260 0.00040 0.00000 -0.01059 -0.01067 0.00193 D26 -2.09210 -0.00141 0.00000 -0.01834 -0.02026 -2.11236 D27 -0.09319 -0.00768 0.00000 -0.06630 -0.06335 -0.15654 D28 2.10932 -0.00657 0.00000 -0.02912 -0.02847 2.08085 D29 -2.15883 0.00732 0.00000 0.03868 0.03874 -2.12009 D30 2.04965 0.00161 0.00000 0.02316 0.02490 2.07455 D31 0.04337 0.00863 0.00000 0.06490 0.06289 0.10626 Item Value Threshold Converged? Maximum Force 0.013451 0.000450 NO RMS Force 0.006217 0.000300 NO Maximum Displacement 0.136754 0.001800 NO RMS Displacement 0.042742 0.001200 NO Predicted change in Energy=-1.507725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235833 0.594056 0.360465 2 6 0 1.109249 0.357472 0.412564 3 6 0 0.177224 2.964237 0.399779 4 6 0 -0.719250 1.921232 0.358959 5 6 0 1.787758 1.356199 -1.486758 6 1 0 2.840456 1.171084 -1.353127 7 1 0 1.315583 0.639996 -2.133477 8 6 0 1.306676 2.646639 -1.484828 9 1 0 1.986094 3.473970 -1.363391 10 1 0 0.484249 2.874368 -2.137951 11 1 0 -0.127682 3.989820 0.340461 12 1 0 1.520955 -0.628813 0.333563 13 1 0 1.175363 2.782698 0.724324 14 1 0 1.786654 1.135321 0.677851 15 1 0 -1.764597 2.103023 0.201609 16 1 0 -0.923119 -0.217035 0.217092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366723 0.000000 3 C 2.406225 2.768403 0.000000 4 C 1.412477 2.406580 1.375933 0.000000 5 C 2.843943 2.250611 2.956117 3.164020 0.000000 6 H 3.568320 2.603211 3.657989 4.020630 1.077171 7 H 2.937473 2.569965 3.621512 3.463286 1.074310 8 C 3.161888 2.979825 2.219972 2.833750 1.377200 9 H 4.025238 3.692618 2.576938 3.563196 2.130613 10 H 3.458384 3.637378 2.557815 2.931115 2.104288 11 H 3.397545 3.837857 1.071591 2.151593 3.734113 12 H 2.140662 1.071682 3.836666 3.394391 2.706477 13 H 2.629452 2.446075 1.065160 2.113095 2.701631 14 H 2.117583 1.065037 2.452044 2.645544 2.175849 15 H 2.153912 3.369041 2.133455 1.072641 4.003443 16 H 1.072747 2.121034 3.371145 2.152644 3.567495 6 7 8 9 10 6 H 0.000000 7 H 1.793388 0.000000 8 C 2.132390 2.108896 0.000000 9 H 2.456282 3.012312 1.077419 0.000000 10 H 3.011451 2.384020 1.074624 1.793043 0.000000 11 H 4.429826 4.407347 2.682014 2.763560 2.785897 12 H 2.797433 2.781787 3.752471 4.464172 4.410829 13 H 3.112175 3.574614 2.217230 2.343864 2.945957 14 H 2.288372 2.893237 2.681723 3.110582 3.556583 15 H 4.948962 4.132867 3.545745 4.289103 3.335540 16 H 4.307779 3.357301 4.008634 4.958323 4.133241 11 12 13 14 15 11 H 0.000000 12 H 4.904062 0.000000 13 H 1.817256 3.451164 0.000000 14 H 3.453502 1.816948 1.757750 0.000000 15 H 2.501754 4.274949 3.062442 3.711420 0.000000 16 H 4.283173 2.481255 3.695850 3.063338 2.467994 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 -1.320406 0.676721 0.311371 2 6 0 -0.494193 1.378791 -0.520735 3 6 0 -0.411761 -1.388382 -0.525070 4 6 0 -1.287923 -0.735382 0.311065 5 6 0 1.522052 0.716604 0.228610 6 1 0 2.106352 1.264703 -0.491444 7 1 0 1.434450 1.225180 1.170851 8 6 0 1.543753 -0.660419 0.232762 9 1 0 2.157148 -1.191008 -0.476500 10 1 0 1.478407 -1.158405 1.182792 11 1 0 -0.300350 -2.454165 -0.525497 12 1 0 -0.428434 2.448124 -0.494205 13 1 0 0.007804 -0.865882 -1.353035 14 1 0 0.007675 0.891627 -1.323919 15 1 0 -1.852153 -1.277408 1.044830 16 1 0 -1.920037 1.189643 1.038104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5255653 3.5405769 2.3505347 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 227.4404175662 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= 5.32D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.002587 -0.002194 0.010158 Ang= 1.23 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=4724196. 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) = -231.591918258 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 0.006386816 0.005266393 0.008304391 2 6 -0.006372674 0.000887042 -0.014989223 3 6 -0.010142355 -0.011026086 -0.009680926 4 6 0.013898797 0.005844437 0.005500201 5 6 0.002811956 0.009516938 -0.025461208 6 1 -0.002629077 0.000017003 0.008798646 7 1 -0.002631183 -0.001892552 0.006788383 8 6 0.008121697 -0.006099839 -0.024890368 9 1 -0.002079621 -0.001697639 0.009188331 10 1 -0.003427760 0.000190585 0.007152249 11 1 -0.001617878 -0.000149278 0.000224147 12 1 -0.001030234 -0.000941575 0.001678979 13 1 -0.003168360 0.007976054 0.012797861 14 1 0.001333001 -0.008320451 0.016066332 15 1 0.000227727 0.000813166 -0.000664486 16 1 0.000319146 -0.000384199 -0.000813307 ------------------------------------------------------------------- Cartesian Forces: Max 0.025461208 RMS 0.008317090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014436092 RMS 0.004227447 Search for a saddle point. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27066 0.00019 0.00433 0.00834 0.01547 Eigenvalues --- 0.01890 0.02155 0.02453 0.02859 0.02981 Eigenvalues --- 0.03027 0.03107 0.03842 0.04366 0.05498 Eigenvalues --- 0.05828 0.06751 0.09004 0.09248 0.10909 Eigenvalues --- 0.11275 0.11406 0.12196 0.13762 0.14565 Eigenvalues --- 0.16651 0.19227 0.21032 0.23593 0.27639 Eigenvalues --- 0.29568 0.29811 0.30123 0.30302 0.31085 Eigenvalues --- 0.40507 0.40639 0.40843 0.40955 0.41132 Eigenvalues --- 0.41399 0.84608 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R13 1 0.45220 0.44050 -0.28302 0.26652 0.25201 R2 R1 R6 D16 D10 1 0.24523 -0.21688 -0.20759 0.17634 -0.17281 RFO step: Lambda0=5.870231664D-04 Lambda=-1.64715942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.04711231 RMS(Int)= 0.00245376 Iteration 2 RMS(Cart)= 0.00240188 RMS(Int)= 0.00090424 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00090422 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58273 -0.00697 0.00000 0.00741 0.00733 2.59006 R2 2.66919 -0.00099 0.00000 -0.00148 -0.00170 2.66750 R3 2.02720 0.00019 0.00000 0.00133 0.00133 2.02853 R4 2.02518 0.00035 0.00000 0.00114 0.00114 2.02633 R5 2.01263 -0.00151 0.00000 0.00045 0.00066 2.01329 R6 2.60014 -0.01444 0.00000 -0.05278 -0.05292 2.54721 R7 2.02501 0.00031 0.00000 0.00221 0.00221 2.02722 R8 2.01286 -0.00080 0.00000 0.00585 0.00582 2.01868 R9 2.02700 0.00001 0.00000 0.00150 0.00150 2.02850 R10 2.03556 -0.00148 0.00000 -0.00247 -0.00247 2.03309 R11 2.03015 -0.00167 0.00000 -0.00214 -0.00214 2.02802 R12 2.60253 -0.00352 0.00000 0.00100 0.00122 2.60375 R13 4.11176 0.01022 0.00000 0.16722 0.16697 4.27872 R14 2.03603 -0.00158 0.00000 -0.00313 -0.00313 2.03290 R15 2.03075 -0.00168 0.00000 -0.00325 -0.00325 2.02750 R16 4.18996 0.00891 0.00000 0.13959 0.13989 4.32985 A1 2.09384 0.00706 0.00000 0.00498 0.00488 2.09871 A2 2.09989 -0.00399 0.00000 -0.00390 -0.00442 2.09546 A3 2.08405 -0.00337 0.00000 -0.00621 -0.00678 2.07727 A4 2.13481 0.00092 0.00000 -0.00500 -0.00902 2.12579 A5 2.10486 -0.00427 0.00000 -0.00195 -0.00494 2.09992 A6 2.03327 0.00262 0.00000 -0.01432 -0.01836 2.01491 A7 2.13941 -0.00019 0.00000 -0.02209 -0.02288 2.11653 A8 2.08333 -0.00282 0.00000 0.02715 0.02703 2.11036 A9 2.03377 0.00218 0.00000 -0.01864 -0.01930 2.01448 A10 2.08201 0.00811 0.00000 0.02676 0.02690 2.10891 A11 2.08626 -0.00360 0.00000 -0.01381 -0.01399 2.07227 A12 2.10696 -0.00484 0.00000 -0.01623 -0.01648 2.09048 A13 1.97104 0.00176 0.00000 0.03170 0.03103 2.00206 A14 2.09698 0.00312 0.00000 0.00042 -0.00013 2.09685 A15 1.42997 -0.00558 0.00000 -0.05997 -0.06024 1.36973 A16 2.06233 -0.00143 0.00000 -0.00223 -0.00231 2.06002 A17 2.13055 -0.00509 0.00000 -0.01350 -0.01382 2.11673 A18 1.66448 0.00514 0.00000 0.01756 0.01818 1.68267 A19 2.09369 0.00308 0.00000 0.00669 0.00603 2.09972 A20 2.05449 -0.00106 0.00000 0.01309 0.01268 2.06717 A21 1.65046 0.00571 0.00000 0.03389 0.03511 1.68558 A22 1.96967 0.00172 0.00000 0.02594 0.02384 1.99352 A23 1.44842 -0.00611 0.00000 -0.07340 -0.07421 1.37421 A24 2.14984 -0.00553 0.00000 -0.04347 -0.04399 2.10585 A25 1.33088 0.00238 0.00000 -0.07244 -0.07235 1.25853 A26 1.39658 0.00128 0.00000 -0.12622 -0.12615 1.27043 D1 -3.05071 0.00178 0.00000 -0.01282 -0.01256 -3.06327 D2 0.24955 0.00719 0.00000 0.15222 0.15215 0.40169 D3 -0.02136 -0.00162 0.00000 -0.06627 -0.06595 -0.08731 D4 -3.00430 0.00378 0.00000 0.09876 0.09876 -2.90553 D5 0.00878 -0.00027 0.00000 -0.01675 -0.01649 -0.00771 D6 3.01620 -0.00332 0.00000 -0.04548 -0.04520 2.97099 D7 -3.02158 0.00315 0.00000 0.03609 0.03620 -2.98539 D8 -0.01416 0.00010 0.00000 0.00735 0.00749 -0.00668 D9 -1.61002 -0.00133 0.00000 -0.06491 -0.06438 -1.67439 D10 1.68133 0.00388 0.00000 0.09012 0.08960 1.77093 D11 3.07468 -0.00241 0.00000 -0.02550 -0.02532 3.04935 D12 0.06889 0.00056 0.00000 0.00335 0.00344 0.07233 D13 -0.32168 -0.00601 0.00000 -0.09162 -0.09124 -0.41292 D14 2.95572 -0.00304 0.00000 -0.06277 -0.06248 2.89324 D15 1.66430 0.00049 0.00000 0.01075 0.01131 1.67561 D16 -1.71693 -0.00319 0.00000 -0.05246 -0.05198 -1.76891 D17 0.01513 -0.00012 0.00000 -0.00793 -0.00802 0.00711 D18 2.52866 0.00678 0.00000 0.07869 0.07856 2.60722 D19 -1.46019 0.00358 0.00000 0.05728 0.05755 -1.40263 D20 -2.52064 -0.00683 0.00000 -0.07192 -0.07193 -2.59258 D21 -0.00711 0.00008 0.00000 0.01470 0.01465 0.00753 D22 2.28722 -0.00312 0.00000 -0.00670 -0.00636 2.28086 D23 1.47725 -0.00353 0.00000 -0.06722 -0.06729 1.40996 D24 -2.29241 0.00337 0.00000 0.01940 0.01929 -2.27312 D25 0.00193 0.00018 0.00000 -0.00201 -0.00172 0.00021 D26 -2.11236 -0.00225 0.00000 -0.01279 -0.01283 -2.12519 D27 -0.15654 -0.00413 0.00000 -0.01372 -0.01308 -0.16962 D28 2.08085 -0.00469 0.00000 -0.00966 -0.00892 2.07193 D29 -2.12009 0.00435 0.00000 0.04697 0.04628 -2.07381 D30 2.07455 0.00193 0.00000 0.04509 0.04624 2.12079 D31 0.10626 0.00466 0.00000 0.06828 0.06665 0.17290 Item Value Threshold Converged? Maximum Force 0.014436 0.000450 NO RMS Force 0.004227 0.000300 NO Maximum Displacement 0.149311 0.001800 NO RMS Displacement 0.048386 0.001200 NO Predicted change in Energy=-8.610121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203668 0.610110 0.346214 2 6 0 1.142999 0.356498 0.372922 3 6 0 0.181252 2.978613 0.388874 4 6 0 -0.677001 1.939957 0.350092 5 6 0 1.764409 1.337215 -1.494237 6 1 0 2.809502 1.145614 -1.325251 7 1 0 1.272847 0.620106 -2.123392 8 6 0 1.288970 2.630435 -1.492303 9 1 0 1.959936 3.455221 -1.328596 10 1 0 0.445390 2.865628 -2.112126 11 1 0 -0.165301 3.990604 0.307720 12 1 0 1.531845 -0.640096 0.299435 13 1 0 1.166827 2.861709 0.783978 14 1 0 1.819951 1.084964 0.755185 15 1 0 -1.720207 2.116914 0.169346 16 1 0 -0.897969 -0.189223 0.169274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370600 0.000000 3 C 2.399957 2.792974 0.000000 4 C 1.411578 2.412522 1.347927 0.000000 5 C 2.790927 2.198691 2.957479 3.118546 0.000000 6 H 3.487084 2.506737 3.633980 3.948855 1.075865 7 H 2.877352 2.513550 3.614640 3.414972 1.073180 8 C 3.112849 2.944684 2.210678 2.781406 1.377848 9 H 3.947256 3.628310 2.518050 3.473823 2.133452 10 H 3.398835 3.599703 2.517447 2.859920 2.111314 11 H 3.380932 3.862982 1.072759 2.113950 3.743168 12 H 2.139441 1.072287 3.863568 3.396798 2.679758 13 H 2.672002 2.538823 1.068238 2.106558 2.805610 14 H 2.118438 1.065388 2.530895 2.670184 2.264203 15 H 2.145141 3.367262 2.099110 1.073434 3.939288 16 H 1.073450 2.122459 3.353823 2.148239 3.490779 6 7 8 9 10 6 H 0.000000 7 H 1.809557 0.000000 8 C 2.131811 2.107120 0.000000 9 H 2.460905 3.023519 1.075763 0.000000 10 H 3.027647 2.393153 1.072905 1.804270 0.000000 11 H 4.428320 4.397595 2.684222 2.735105 2.737549 12 H 2.731441 2.743224 3.737069 4.427794 4.391595 13 H 3.176824 3.672714 2.291257 2.333290 2.984611 14 H 2.304583 2.966753 2.778781 3.159091 3.644401 15 H 4.867803 4.056533 3.475619 4.192654 3.233497 16 H 4.214349 3.259413 3.936243 4.867566 4.042464 11 12 13 14 15 11 H 0.000000 12 H 4.931912 0.000000 13 H 1.809914 3.553964 0.000000 14 H 3.547421 1.807358 1.893205 0.000000 15 H 2.438770 4.265427 3.044250 3.733745 0.000000 16 H 4.245813 2.474716 3.734894 3.058420 2.448335 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 -1.256291 0.737944 0.311497 2 6 0 -0.391975 1.411261 -0.512000 3 6 0 -0.488104 -1.380056 -0.515400 4 6 0 -1.292110 -0.673158 0.303610 5 6 0 1.531963 0.647609 0.229309 6 1 0 2.102916 1.167965 -0.519509 7 1 0 1.457538 1.156893 1.171013 8 6 0 1.487820 -0.729527 0.232686 9 1 0 2.028388 -1.291786 -0.508205 10 1 0 1.374170 -1.234807 1.172314 11 1 0 -0.448567 -2.451062 -0.468579 12 1 0 -0.293262 2.478398 -0.476288 13 1 0 -0.095975 -0.945333 -1.408923 14 1 0 -0.017584 0.946193 -1.394381 15 1 0 -1.857008 -1.179262 1.063222 16 1 0 -1.798436 1.268360 1.071123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4724683 3.6647674 2.3926609 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 228.4998538622 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= 5.29D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 0.000632 -0.002914 0.025711 Ang= 2.97 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) = -231.599058424 A.U. after 13 cycles NFock= 13 Conv=0.67D-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 0.002447107 0.007039160 0.006404714 2 6 -0.007478444 0.002771939 -0.006763894 3 6 0.011780305 0.012333739 -0.005692129 4 6 -0.008253220 -0.023027324 0.004955266 5 6 0.001136195 0.006221453 -0.014173068 6 1 -0.001862209 0.000008416 0.003259547 7 1 0.000542631 -0.001858163 0.003976687 8 6 0.005687467 -0.002093811 -0.013762175 9 1 -0.001026008 -0.001384853 0.004121903 10 1 -0.000986070 0.000740028 0.003558608 11 1 -0.000259493 0.000381041 -0.000281779 12 1 -0.001125656 -0.000927898 -0.000834462 13 1 -0.002351302 0.003715777 0.007138044 14 1 0.001594942 -0.003528026 0.009277725 15 1 -0.000327827 -0.000273539 -0.000651119 16 1 0.000481582 -0.000117941 -0.000533866 ------------------------------------------------------------------- Cartesian Forces: Max 0.023027324 RMS 0.006229219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018757806 RMS 0.003438097 Search for a saddle point. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26575 0.00058 0.00523 0.00698 0.01282 Eigenvalues --- 0.01843 0.01896 0.02500 0.02828 0.02921 Eigenvalues --- 0.03019 0.03060 0.03824 0.04331 0.05309 Eigenvalues --- 0.05773 0.06831 0.08973 0.09160 0.10973 Eigenvalues --- 0.11227 0.11416 0.12062 0.13643 0.14546 Eigenvalues --- 0.16447 0.19146 0.22081 0.23725 0.27633 Eigenvalues --- 0.29570 0.29876 0.30300 0.30859 0.31570 Eigenvalues --- 0.40479 0.40783 0.40842 0.40956 0.41210 Eigenvalues --- 0.41358 0.84240 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R13 1 -0.44407 -0.43176 0.28699 -0.26873 -0.25983 R2 R1 R6 D16 D10 1 -0.25437 0.21435 0.21420 -0.17021 0.16892 RFO step: Lambda0=1.469195644D-04 Lambda=-1.39245499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.04269142 RMS(Int)= 0.00214800 Iteration 2 RMS(Cart)= 0.00191298 RMS(Int)= 0.00102654 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00102653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59006 -0.00514 0.00000 -0.00664 -0.00674 2.58332 R2 2.66750 -0.00784 0.00000 -0.06004 -0.06002 2.60748 R3 2.02853 -0.00014 0.00000 0.00137 0.00137 2.02989 R4 2.02633 0.00051 0.00000 0.00145 0.00145 2.02778 R5 2.01329 0.00228 0.00000 0.00333 0.00311 2.01640 R6 2.54721 0.01876 0.00000 0.10100 0.10112 2.64833 R7 2.02722 0.00046 0.00000 0.00014 0.00014 2.02736 R8 2.01868 -0.00069 0.00000 -0.00495 -0.00474 2.01394 R9 2.02850 0.00038 0.00000 0.00192 0.00192 2.03042 R10 2.03309 -0.00130 0.00000 -0.00407 -0.00407 2.02902 R11 2.02802 -0.00134 0.00000 -0.00444 -0.00444 2.02358 R12 2.60375 -0.00266 0.00000 -0.00871 -0.00873 2.59503 R13 4.27872 0.00722 0.00000 0.20099 0.20122 4.47994 R14 2.03290 -0.00107 0.00000 -0.00475 -0.00475 2.02815 R15 2.02750 -0.00112 0.00000 -0.00431 -0.00431 2.02319 R16 4.32985 0.00608 0.00000 0.11256 0.11232 4.44217 A1 2.09871 0.00351 0.00000 0.01957 0.01786 2.11658 A2 2.09546 -0.00216 0.00000 -0.01551 -0.01498 2.08049 A3 2.07727 -0.00160 0.00000 -0.00962 -0.00909 2.06818 A4 2.12579 -0.00180 0.00000 -0.02224 -0.02258 2.10321 A5 2.09992 -0.00075 0.00000 -0.01066 -0.01356 2.08636 A6 2.01491 0.00154 0.00000 0.00798 0.00731 2.02223 A7 2.11653 0.00133 0.00000 -0.00128 -0.00447 2.11206 A8 2.11036 -0.00415 0.00000 -0.03528 -0.03954 2.07083 A9 2.01448 0.00191 0.00000 -0.00532 -0.00887 2.00561 A10 2.10891 0.00196 0.00000 0.00091 -0.00070 2.10821 A11 2.07227 -0.00154 0.00000 0.00095 0.00121 2.07349 A12 2.09048 -0.00066 0.00000 -0.00857 -0.00824 2.08224 A13 2.00206 -0.00035 0.00000 0.00733 0.00566 2.00773 A14 2.09685 0.00084 0.00000 0.00009 0.00023 2.09708 A15 1.36973 -0.00200 0.00000 -0.05396 -0.05424 1.31549 A16 2.06002 0.00104 0.00000 0.02676 0.02594 2.08595 A17 2.11673 -0.00347 0.00000 -0.04231 -0.04193 2.07480 A18 1.68267 0.00231 0.00000 0.02168 0.02148 1.70415 A19 2.09972 0.00153 0.00000 -0.00186 -0.00229 2.09743 A20 2.06717 -0.00028 0.00000 0.01994 0.01910 2.08627 A21 1.68558 0.00174 0.00000 0.00807 0.00751 1.69309 A22 1.99352 0.00040 0.00000 0.01864 0.01729 2.01080 A23 1.37421 -0.00275 0.00000 -0.07353 -0.07324 1.30097 A24 2.10585 -0.00197 0.00000 -0.01420 -0.01405 2.09180 A25 1.25853 0.00464 0.00000 -0.06573 -0.06619 1.19234 A26 1.27043 0.00614 0.00000 -0.04870 -0.04838 1.22205 D1 -3.06327 0.00088 0.00000 0.04546 0.04584 -3.01743 D2 0.40169 0.00431 0.00000 0.13605 0.13562 0.53731 D3 -0.08731 -0.00102 0.00000 0.00564 0.00603 -0.08128 D4 -2.90553 0.00241 0.00000 0.09622 0.09580 -2.80973 D5 -0.00771 -0.00001 0.00000 0.01581 0.01586 0.00815 D6 2.97099 -0.00174 0.00000 -0.03203 -0.03224 2.93875 D7 -2.98539 0.00193 0.00000 0.05582 0.05598 -2.92940 D8 -0.00668 0.00020 0.00000 0.00798 0.00788 0.00120 D9 -1.67439 -0.00486 0.00000 -0.07285 -0.07286 -1.74725 D10 1.77093 -0.00107 0.00000 0.01738 0.01800 1.78893 D11 3.04935 -0.00060 0.00000 0.01845 0.01776 3.06711 D12 0.07233 0.00123 0.00000 0.06589 0.06523 0.13756 D13 -0.41292 -0.00368 0.00000 -0.13869 -0.13829 -0.55121 D14 2.89324 -0.00186 0.00000 -0.09124 -0.09083 2.80241 D15 1.67561 0.00354 0.00000 0.09701 0.09529 1.77090 D16 -1.76891 0.00061 0.00000 -0.05031 -0.05031 -1.81922 D17 0.00711 -0.00034 0.00000 -0.01598 -0.01595 -0.00884 D18 2.60722 0.00313 0.00000 0.06427 0.06471 2.67193 D19 -1.40263 0.00181 0.00000 0.06462 0.06454 -1.33809 D20 -2.59258 -0.00331 0.00000 -0.08685 -0.08718 -2.67976 D21 0.00753 0.00016 0.00000 -0.00660 -0.00652 0.00101 D22 2.28086 -0.00115 0.00000 -0.00626 -0.00668 2.27418 D23 1.40996 -0.00133 0.00000 -0.06602 -0.06648 1.34348 D24 -2.27312 0.00214 0.00000 0.01423 0.01418 -2.25894 D25 0.00021 0.00083 0.00000 0.01457 0.01402 0.01423 D26 -2.12519 -0.00116 0.00000 -0.02853 -0.03013 -2.15531 D27 -0.16962 -0.00280 0.00000 -0.05196 -0.05146 -0.22108 D28 2.07193 -0.00160 0.00000 -0.02418 -0.02555 2.04638 D29 -2.07381 0.00336 0.00000 -0.00003 0.00128 -2.07253 D30 2.12079 0.00213 0.00000 0.00460 0.00535 2.12614 D31 0.17290 0.00324 0.00000 0.02430 0.02399 0.19690 Item Value Threshold Converged? Maximum Force 0.018758 0.000450 NO RMS Force 0.003438 0.000300 NO Maximum Displacement 0.112403 0.001800 NO RMS Displacement 0.043111 0.001200 NO Predicted change in Energy=-7.215961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206480 0.612552 0.386894 2 6 0 1.134224 0.346638 0.362828 3 6 0 0.204293 2.995068 0.335998 4 6 0 -0.679874 1.908596 0.378946 5 6 0 1.776729 1.357199 -1.533437 6 1 0 2.807620 1.164796 -1.302988 7 1 0 1.304862 0.619504 -2.149737 8 6 0 1.298254 2.644373 -1.532292 9 1 0 1.950784 3.462225 -1.293154 10 1 0 0.458336 2.895746 -2.146774 11 1 0 -0.159857 4.001437 0.261275 12 1 0 1.487888 -0.660680 0.254765 13 1 0 1.158272 2.896187 0.800679 14 1 0 1.814878 1.033015 0.814666 15 1 0 -1.727435 2.076033 0.208572 16 1 0 -0.902713 -0.188418 0.220893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367032 0.000000 3 C 2.418204 2.807076 0.000000 4 C 1.379817 2.393935 1.401435 0.000000 5 C 2.859246 2.242737 2.941082 3.161669 0.000000 6 H 3.499353 2.498915 3.579593 3.942684 1.073714 7 H 2.952743 2.533092 3.610185 3.463405 1.070830 8 C 3.174239 2.982947 2.193227 2.847313 1.373229 9 H 3.949302 3.621593 2.433640 3.482822 2.125834 10 H 3.474828 3.640451 2.497711 2.940961 2.116948 11 H 3.391533 3.878468 1.072831 2.159687 3.736757 12 H 2.123549 1.073054 3.875399 3.363896 2.711629 13 H 2.692351 2.586985 1.065730 2.128844 2.863402 14 H 2.108475 1.067034 2.583169 2.679605 2.370684 15 H 2.118226 3.347192 2.142997 1.074451 3.978754 16 H 1.074174 2.110816 3.372433 2.114735 3.556124 6 7 8 9 10 6 H 0.000000 7 H 1.809035 0.000000 8 C 2.126009 2.116927 0.000000 9 H 2.452029 3.038423 1.073250 0.000000 10 H 3.037646 2.428558 1.070625 1.810239 0.000000 11 H 4.393105 4.404072 2.680409 2.676154 2.720922 12 H 2.738731 2.730201 3.762036 4.428169 4.413109 13 H 3.184883 3.729574 2.350693 2.309244 3.029420 14 H 2.342512 3.036247 2.893370 3.219074 3.752346 15 H 4.866403 4.108274 3.536723 4.207850 3.316199 16 H 4.233199 3.338564 3.992821 4.874626 4.119511 11 12 13 14 15 11 H 0.000000 12 H 4.944739 0.000000 13 H 1.802774 3.613582 0.000000 14 H 3.607956 1.813564 1.975535 0.000000 15 H 2.483396 4.222562 3.057866 3.742088 0.000000 16 H 4.255391 2.437038 3.754810 3.038054 2.409991 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 -1.353428 0.612753 0.291649 2 6 0 -0.535289 1.374793 -0.494938 3 6 0 -0.314153 -1.423559 -0.496421 4 6 0 -1.260842 -0.763935 0.299001 5 6 0 1.500573 0.774203 0.229233 6 1 0 1.962530 1.338010 -0.559170 7 1 0 1.385381 1.300065 1.154910 8 6 0 1.580841 -0.596665 0.235351 9 1 0 2.098590 -1.110231 -0.552082 10 1 0 1.526427 -1.124371 1.165298 11 1 0 -0.192952 -2.488190 -0.443163 12 1 0 -0.538259 2.444355 -0.408487 13 1 0 -0.034818 -0.985932 -1.427139 14 1 0 -0.185452 0.983849 -1.424098 15 1 0 -1.782696 -1.313797 1.060424 16 1 0 -1.944968 1.090703 1.050261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4951864 3.5604707 2.3418021 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 227.2764658219 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= 5.47D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998917 0.000351 -0.000838 -0.046527 Ang= 5.33 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) = -231.601403597 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.000590022 -0.009505365 -0.001549759 2 6 0.002603081 0.000599177 -0.004143404 3 6 -0.017127005 -0.023335960 0.000125762 4 6 0.010338601 0.032583273 -0.000507723 5 6 0.001161629 -0.004479004 -0.000016094 6 1 -0.000160762 0.000247728 0.000583090 7 1 -0.000421751 -0.001006200 0.001020466 8 6 -0.003188825 0.003212378 0.002466519 9 1 0.001020071 -0.000066441 -0.001361047 10 1 -0.000562327 0.000704900 0.000364185 11 1 -0.001692638 -0.000287854 -0.002127594 12 1 0.000729875 -0.000044943 0.000156035 13 1 0.002552819 0.002575463 0.003076704 14 1 0.003513823 -0.001940203 0.002279763 15 1 0.000608086 0.001162781 0.000024367 16 1 0.000035301 -0.000419729 -0.000391269 ------------------------------------------------------------------- Cartesian Forces: Max 0.032583273 RMS 0.006820056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026725775 RMS 0.004020709 Search for a saddle point. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26402 -0.00137 0.00492 0.00601 0.01242 Eigenvalues --- 0.01843 0.01898 0.02500 0.02797 0.02958 Eigenvalues --- 0.03010 0.03177 0.03807 0.04375 0.05271 Eigenvalues --- 0.05735 0.06808 0.08928 0.09198 0.10970 Eigenvalues --- 0.11144 0.11492 0.11728 0.13614 0.14520 Eigenvalues --- 0.16212 0.19239 0.22621 0.25894 0.27579 Eigenvalues --- 0.29570 0.29893 0.30299 0.31013 0.35010 Eigenvalues --- 0.40375 0.40841 0.40880 0.41005 0.41164 Eigenvalues --- 0.42099 0.83720 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R2 1 -0.44181 -0.43696 0.28797 -0.26048 -0.25907 R13 R1 R6 D16 D10 1 -0.24445 0.21567 0.21463 -0.17351 0.16928 RFO step: Lambda0=1.452332950D-05 Lambda=-8.65953467D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.05060221 RMS(Int)= 0.00323991 Iteration 2 RMS(Cart)= 0.00422837 RMS(Int)= 0.00115338 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00115329 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00115329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58332 0.00448 0.00000 0.01996 0.02119 2.60450 R2 2.60748 0.01302 0.00000 0.05760 0.05760 2.66507 R3 2.02989 0.00035 0.00000 0.00134 0.00134 2.03123 R4 2.02778 0.00027 0.00000 0.00274 0.00274 2.03052 R5 2.01640 0.00076 0.00000 0.02346 0.02443 2.04084 R6 2.64833 -0.02673 0.00000 -0.05749 -0.05878 2.58955 R7 2.02736 0.00045 0.00000 0.00273 0.00273 2.03008 R8 2.01394 0.00419 0.00000 0.00381 0.00284 2.01678 R9 2.03042 -0.00042 0.00000 -0.00037 -0.00037 2.03005 R10 2.02902 -0.00007 0.00000 0.00065 0.00065 2.02967 R11 2.02358 0.00029 0.00000 -0.00021 -0.00021 2.02337 R12 2.59503 0.00529 0.00000 -0.00218 -0.00217 2.59286 R13 4.47994 -0.00252 0.00000 0.21627 0.21671 4.69666 R14 2.02815 0.00027 0.00000 0.00106 0.00106 2.02921 R15 2.02319 0.00040 0.00000 0.00255 0.00255 2.02574 R16 4.44217 -0.00048 0.00000 0.03021 0.02977 4.47193 A1 2.11658 0.00048 0.00000 0.01665 0.01885 2.13543 A2 2.08049 -0.00049 0.00000 -0.01379 -0.01494 2.06555 A3 2.06818 -0.00016 0.00000 -0.00483 -0.00579 2.06239 A4 2.10321 0.00116 0.00000 -0.03735 -0.03900 2.06421 A5 2.08636 0.00049 0.00000 0.05273 0.05474 2.14110 A6 2.02223 -0.00139 0.00000 -0.02865 -0.02934 1.99289 A7 2.11206 -0.00322 0.00000 -0.00911 -0.00873 2.10332 A8 2.07083 0.00464 0.00000 -0.00226 -0.00419 2.06664 A9 2.00561 -0.00057 0.00000 -0.00916 -0.00874 1.99687 A10 2.10821 0.00038 0.00000 -0.02176 -0.02238 2.08583 A11 2.07349 0.00074 0.00000 0.00189 0.00185 2.07534 A12 2.08224 -0.00145 0.00000 0.01212 0.01202 2.09426 A13 2.00773 0.00002 0.00000 -0.01349 -0.01543 1.99230 A14 2.09708 0.00059 0.00000 -0.00226 -0.00234 2.09474 A15 1.31549 -0.00084 0.00000 -0.05573 -0.05588 1.25962 A16 2.08595 -0.00023 0.00000 0.03461 0.03522 2.12117 A17 2.07480 -0.00057 0.00000 -0.07206 -0.07481 1.99999 A18 1.70415 0.00066 0.00000 0.06774 0.06946 1.77361 A19 2.09743 -0.00057 0.00000 -0.00696 -0.00671 2.09072 A20 2.08627 0.00036 0.00000 -0.00384 -0.00431 2.08196 A21 1.69309 0.00126 0.00000 -0.02596 -0.02517 1.66791 A22 2.01080 -0.00009 0.00000 0.01812 0.01816 2.02896 A23 1.30097 0.00120 0.00000 0.00265 0.00154 1.30251 A24 2.09180 -0.00202 0.00000 0.01018 0.01028 2.10208 A25 1.19234 -0.00455 0.00000 -0.02554 -0.02811 1.16423 A26 1.22205 -0.00916 0.00000 -0.10754 -0.10589 1.11616 D1 -3.01743 0.00168 0.00000 0.06291 0.06172 -2.95571 D2 0.53731 0.00127 0.00000 0.10595 0.10520 0.64251 D3 -0.08128 0.00069 0.00000 0.05114 0.05056 -0.03072 D4 -2.80973 0.00028 0.00000 0.09418 0.09404 -2.71570 D5 0.00815 0.00072 0.00000 0.05403 0.05383 0.06198 D6 2.93875 -0.00125 0.00000 0.01358 0.01396 2.95271 D7 -2.92940 0.00175 0.00000 0.06677 0.06602 -2.86338 D8 0.00120 -0.00022 0.00000 0.02632 0.02615 0.02736 D9 -1.74725 0.00342 0.00000 -0.02220 -0.02533 -1.77259 D10 1.78893 0.00247 0.00000 0.02207 0.01980 1.80872 D11 3.06711 -0.00342 0.00000 -0.00619 -0.00594 3.06117 D12 0.13756 -0.00171 0.00000 0.03570 0.03563 0.17319 D13 -0.55121 -0.00151 0.00000 -0.05704 -0.05647 -0.60768 D14 2.80241 0.00021 0.00000 -0.01515 -0.01489 2.78752 D15 1.77090 -0.00249 0.00000 0.03460 0.03425 1.80515 D16 -1.81922 -0.00151 0.00000 -0.01337 -0.01338 -1.83260 D17 -0.00884 0.00105 0.00000 0.00433 0.00431 -0.00453 D18 2.67193 0.00029 0.00000 0.02693 0.02670 2.69863 D19 -1.33809 -0.00106 0.00000 0.01590 0.01659 -1.32150 D20 -2.67976 0.00013 0.00000 -0.03730 -0.03632 -2.71608 D21 0.00101 -0.00063 0.00000 -0.01470 -0.01393 -0.01292 D22 2.27418 -0.00199 0.00000 -0.02573 -0.02404 2.25014 D23 1.34348 0.00046 0.00000 -0.02185 -0.02184 1.32163 D24 -2.25894 -0.00030 0.00000 0.00076 0.00054 -2.25839 D25 0.01423 -0.00165 0.00000 -0.01028 -0.00956 0.00467 D26 -2.15531 -0.00114 0.00000 -0.08629 -0.08793 -2.24324 D27 -0.22108 -0.00149 0.00000 -0.12407 -0.11988 -0.34096 D28 2.04638 -0.00159 0.00000 -0.06836 -0.06697 1.97941 D29 -2.07253 -0.00013 0.00000 -0.01321 -0.01283 -2.08536 D30 2.12614 0.00079 0.00000 -0.01239 -0.01223 2.11391 D31 0.19690 0.00012 0.00000 -0.03387 -0.03333 0.16356 Item Value Threshold Converged? Maximum Force 0.026726 0.000450 NO RMS Force 0.004021 0.000300 NO Maximum Displacement 0.203498 0.001800 NO RMS Displacement 0.051338 0.001200 NO Predicted change in Energy=-3.679130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183662 0.626965 0.372132 2 6 0 1.165053 0.343197 0.371836 3 6 0 0.202328 2.997329 0.317928 4 6 0 -0.676857 1.948175 0.382048 5 6 0 1.758914 1.368087 -1.521028 6 1 0 2.788327 1.190543 -1.271261 7 1 0 1.304917 0.583738 -2.091224 8 6 0 1.270234 2.649917 -1.547662 9 1 0 1.918959 3.473128 -1.314103 10 1 0 0.421328 2.874830 -2.162397 11 1 0 -0.157637 4.007221 0.250065 12 1 0 1.471853 -0.670254 0.189220 13 1 0 1.147934 2.897740 0.802592 14 1 0 1.884655 0.930927 0.922353 15 1 0 -1.723551 2.113098 0.205260 16 1 0 -0.873014 -0.170374 0.161376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378244 0.000000 3 C 2.402197 2.823856 0.000000 4 C 1.410296 2.443090 1.370330 0.000000 5 C 2.811924 2.232936 2.908462 3.145024 0.000000 6 H 3.442540 2.460240 3.532335 3.913430 1.074056 7 H 2.878517 2.478726 3.584011 3.450534 1.070719 8 C 3.145116 3.002746 2.177508 2.829732 1.372081 9 H 3.919827 3.634175 2.415933 3.455527 2.121233 10 H 3.441329 3.658500 2.492986 2.922139 2.114418 11 H 3.382559 3.897359 1.074273 2.127600 3.711465 12 H 2.111152 1.074503 3.883223 3.392684 2.676226 13 H 2.667370 2.590663 1.067233 2.099618 2.848218 14 H 2.161729 1.079964 2.732320 2.808570 2.485363 15 H 2.146554 3.391804 2.122162 1.074254 3.957610 16 H 1.074883 2.112290 3.348912 2.139023 3.482009 6 7 8 9 10 6 H 0.000000 7 H 1.800293 0.000000 8 C 2.123858 2.136763 0.000000 9 H 2.442914 3.054429 1.073811 0.000000 10 H 3.038688 2.456603 1.071973 1.822213 0.000000 11 H 4.350496 4.397833 2.667004 2.654078 2.727175 12 H 2.707152 2.607832 3.752458 4.430293 4.381931 13 H 3.147424 3.708560 2.366445 2.325069 3.052808 14 H 2.386622 3.088410 3.071386 3.386104 3.928838 15 H 4.836142 4.096877 3.510507 4.174449 3.284287 16 H 4.160524 3.222775 3.932984 4.821541 4.043329 11 12 13 14 15 11 H 0.000000 12 H 4.953556 0.000000 13 H 1.800208 3.634794 0.000000 14 H 3.753201 1.808776 2.103677 0.000000 15 H 2.458007 4.237678 3.036099 3.864053 0.000000 16 H 4.239331 2.397719 3.729438 3.065402 2.437126 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 -1.331306 0.597265 0.309299 2 6 0 -0.545798 1.399489 -0.490058 3 6 0 -0.298504 -1.413486 -0.503569 4 6 0 -1.242737 -0.810040 0.285152 5 6 0 1.473898 0.773552 0.227600 6 1 0 1.912360 1.340555 -0.572308 7 1 0 1.328418 1.330179 1.130618 8 6 0 1.578362 -0.594515 0.236840 9 1 0 2.095744 -1.095433 -0.559694 10 1 0 1.524900 -1.118226 1.170647 11 1 0 -0.167458 -2.479447 -0.478743 12 1 0 -0.538748 2.456917 -0.299395 13 1 0 -0.052764 -0.960512 -1.438134 14 1 0 -0.276252 1.130326 -1.500612 15 1 0 -1.746976 -1.375251 1.046927 16 1 0 -1.882711 1.057298 1.109109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4226723 3.6275538 2.3579751 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 227.2854500196 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= 5.94D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007346 -0.002713 -0.004680 Ang= -1.05 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=4724210. 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) = -231.601166554 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0021 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 -0.000125456 0.010381191 0.004456374 2 6 -0.007126768 0.001774263 -0.000937694 3 6 -0.003327793 0.001387236 0.007546586 4 6 0.007170652 -0.014704080 -0.003520662 5 6 0.006883996 -0.007143862 0.004033976 6 1 0.000591567 0.001308628 -0.000877850 7 1 -0.001495642 0.002424429 -0.001638617 8 6 -0.003170830 0.000177147 0.002512485 9 1 0.000166185 0.000023688 -0.003071183 10 1 0.000544065 0.001966476 0.001165755 11 1 -0.000288338 -0.000030801 -0.002774116 12 1 0.001132992 -0.000341039 0.001290475 13 1 0.003884415 0.002239902 -0.000466840 14 1 -0.005335758 0.000740672 -0.006597565 15 1 0.000520203 -0.000644258 -0.000236083 16 1 -0.000023490 0.000440408 -0.000885041 ------------------------------------------------------------------- Cartesian Forces: Max 0.014704080 RMS 0.004076305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013808268 RMS 0.002481668 Search for a saddle point. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26006 -0.00260 0.00550 0.01082 0.01698 Eigenvalues --- 0.01867 0.01927 0.02471 0.02782 0.02984 Eigenvalues --- 0.03140 0.03736 0.03809 0.04363 0.05228 Eigenvalues --- 0.05775 0.06776 0.08893 0.09149 0.10941 Eigenvalues --- 0.11061 0.11410 0.11631 0.13671 0.14497 Eigenvalues --- 0.16067 0.19469 0.22524 0.27476 0.28173 Eigenvalues --- 0.29569 0.29918 0.30300 0.31023 0.37155 Eigenvalues --- 0.40387 0.40843 0.40883 0.41032 0.41149 Eigenvalues --- 0.43072 0.83412 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R16 R2 1 -0.44594 -0.42763 0.28955 -0.26589 -0.26180 R13 R1 R6 D16 D10 1 -0.24274 0.22130 0.20690 -0.17751 0.15686 RFO step: Lambda0=1.974593168D-06 Lambda=-4.60824439D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.06221495 RMS(Int)= 0.00297493 Iteration 2 RMS(Cart)= 0.00328069 RMS(Int)= 0.00049233 Iteration 3 RMS(Cart)= 0.00000600 RMS(Int)= 0.00049231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60450 -0.00712 0.00000 -0.00284 -0.00254 2.60197 R2 2.66507 -0.01381 0.00000 0.00081 0.00130 2.66638 R3 2.03123 -0.00014 0.00000 -0.00018 -0.00018 2.03106 R4 2.03052 0.00043 0.00000 0.00002 0.00002 2.03054 R5 2.04084 -0.00264 0.00000 -0.00853 -0.00866 2.03218 R6 2.58955 0.00202 0.00000 -0.01067 -0.01048 2.57907 R7 2.03008 0.00024 0.00000 -0.00002 -0.00002 2.03007 R8 2.01678 0.00197 0.00000 0.00922 0.00900 2.02578 R9 2.03005 -0.00057 0.00000 -0.00012 -0.00012 2.02992 R10 2.02967 0.00015 0.00000 -0.00252 -0.00252 2.02715 R11 2.02337 -0.00027 0.00000 0.00002 0.00002 2.02339 R12 2.59286 0.00288 0.00000 0.00755 0.00706 2.59992 R13 4.69666 -0.00329 0.00000 -0.21214 -0.21220 4.48445 R14 2.02921 -0.00055 0.00000 0.00177 0.00177 2.03098 R15 2.02574 -0.00069 0.00000 -0.00073 -0.00073 2.02501 R16 4.47193 0.00082 0.00000 0.14962 0.14954 4.62147 A1 2.13543 -0.00044 0.00000 -0.01534 -0.01424 2.12119 A2 2.06555 0.00013 0.00000 0.00664 0.00609 2.07165 A3 2.06239 0.00018 0.00000 0.00752 0.00699 2.06938 A4 2.06421 0.00140 0.00000 0.01341 0.01321 2.07743 A5 2.14110 -0.00160 0.00000 -0.02434 -0.02400 2.11710 A6 1.99289 -0.00011 0.00000 0.01482 0.01470 2.00760 A7 2.10332 -0.00006 0.00000 -0.00778 -0.00795 2.09537 A8 2.06664 -0.00014 0.00000 0.02530 0.02534 2.09198 A9 1.99687 0.00136 0.00000 -0.00816 -0.00826 1.98862 A10 2.08583 0.00404 0.00000 0.01189 0.01288 2.09871 A11 2.07534 -0.00262 0.00000 -0.00603 -0.00652 2.06882 A12 2.09426 -0.00111 0.00000 -0.00416 -0.00466 2.08961 A13 1.99230 0.00167 0.00000 0.01956 0.01872 2.01102 A14 2.09474 -0.00016 0.00000 0.00070 0.00087 2.09561 A15 1.25962 0.00379 0.00000 0.02009 0.02058 1.28020 A16 2.12117 -0.00184 0.00000 -0.02342 -0.02272 2.09845 A17 1.99999 0.00151 0.00000 0.06753 0.06720 2.06720 A18 1.77361 -0.00309 0.00000 -0.06422 -0.06527 1.70834 A19 2.09072 0.00083 0.00000 -0.00244 -0.00253 2.08819 A20 2.08196 0.00028 0.00000 0.01679 0.01740 2.09935 A21 1.66791 0.00072 0.00000 0.05681 0.05581 1.72373 A22 2.02896 -0.00134 0.00000 -0.01655 -0.01698 2.01198 A23 1.30251 -0.00023 0.00000 -0.00214 -0.00166 1.30085 A24 2.10208 0.00007 0.00000 -0.05896 -0.05898 2.04309 A25 1.16423 0.00018 0.00000 -0.01730 -0.01769 1.14653 A26 1.11616 0.00391 0.00000 0.03581 0.03549 1.15165 D1 -2.95571 -0.00151 0.00000 -0.05842 -0.05852 -3.01423 D2 0.64251 -0.00072 0.00000 -0.07250 -0.07258 0.56992 D3 -0.03072 -0.00223 0.00000 -0.06368 -0.06370 -0.09442 D4 -2.71570 -0.00144 0.00000 -0.07776 -0.07776 -2.79345 D5 0.06198 -0.00232 0.00000 -0.05287 -0.05289 0.00908 D6 2.95271 -0.00110 0.00000 -0.04596 -0.04589 2.90683 D7 -2.86338 -0.00159 0.00000 -0.04752 -0.04762 -2.91101 D8 0.02736 -0.00038 0.00000 -0.04061 -0.04062 -0.01326 D9 -1.77259 -0.00204 0.00000 0.00680 0.00655 -1.76604 D10 1.80872 -0.00167 0.00000 -0.00695 -0.00714 1.80159 D11 3.06117 -0.00102 0.00000 -0.05349 -0.05339 3.00778 D12 0.17319 -0.00204 0.00000 -0.06024 -0.06025 0.11294 D13 -0.60768 0.00181 0.00000 -0.03609 -0.03601 -0.64369 D14 2.78752 0.00079 0.00000 -0.04284 -0.04287 2.74465 D15 1.80515 -0.00082 0.00000 -0.01610 -0.01592 1.78923 D16 -1.83260 0.00146 0.00000 -0.00040 -0.00024 -1.83284 D17 -0.00453 0.00060 0.00000 -0.01639 -0.01637 -0.02090 D18 2.69863 -0.00034 0.00000 -0.02605 -0.02596 2.67267 D19 -1.32150 0.00050 0.00000 -0.04620 -0.04558 -1.36707 D20 -2.71608 0.00108 0.00000 -0.01255 -0.01252 -2.72860 D21 -0.01292 0.00014 0.00000 -0.02221 -0.02211 -0.03503 D22 2.25014 0.00098 0.00000 -0.04236 -0.04173 2.20841 D23 1.32163 0.00329 0.00000 -0.02804 -0.02866 1.29298 D24 -2.25839 0.00235 0.00000 -0.03770 -0.03824 -2.29663 D25 0.00467 0.00319 0.00000 -0.05785 -0.05786 -0.05319 D26 -2.24324 -0.00064 0.00000 0.10560 0.10469 -2.13855 D27 -0.34096 0.00237 0.00000 0.12258 0.12423 -0.21673 D28 1.97941 -0.00149 0.00000 0.08725 0.08627 2.06567 D29 -2.08536 0.00198 0.00000 0.07785 0.07906 -2.00630 D30 2.11391 0.00130 0.00000 0.09510 0.09539 2.20929 D31 0.16356 0.00299 0.00000 0.11181 0.11077 0.27433 Item Value Threshold Converged? Maximum Force 0.013808 0.000450 NO RMS Force 0.002482 0.000300 NO Maximum Displacement 0.188706 0.001800 NO RMS Displacement 0.062685 0.001200 NO Predicted change in Energy=-2.325541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174443 0.622641 0.366298 2 6 0 1.178960 0.370853 0.338702 3 6 0 0.174089 3.004235 0.355278 4 6 0 -0.679881 1.939920 0.380004 5 6 0 1.741821 1.324583 -1.527929 6 1 0 2.766895 1.099331 -1.306067 7 1 0 1.226903 0.584889 -2.106010 8 6 0 1.307321 2.629987 -1.528165 9 1 0 1.995426 3.419324 -1.286208 10 1 0 0.470934 2.921027 -2.131535 11 1 0 -0.211110 4.000603 0.241629 12 1 0 1.518648 -0.640372 0.209780 13 1 0 1.103569 2.955249 0.887107 14 1 0 1.879458 1.027889 0.822494 15 1 0 -1.724772 2.090693 0.181625 16 1 0 -0.854036 -0.186584 0.170133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376901 0.000000 3 C 2.406987 2.818642 0.000000 4 C 1.410986 2.432893 1.364787 0.000000 5 C 2.784400 2.170420 2.970772 3.143802 0.000000 6 H 3.416944 2.399475 3.620962 3.928064 1.072724 7 H 2.842095 2.454532 3.608267 3.413532 1.070731 8 C 3.132738 2.933488 2.229716 2.840118 1.375817 9 H 3.906474 3.549665 2.486773 3.481689 2.123838 10 H 3.455179 3.620326 2.505849 2.931684 2.127941 11 H 3.380461 3.888034 1.074264 2.117855 3.755844 12 H 2.118078 1.074516 3.887437 3.394173 2.632581 13 H 2.710279 2.643016 1.071995 2.113939 2.983092 14 H 2.142627 1.075383 2.651890 2.752783 2.373069 15 H 2.143082 3.378488 2.114329 1.074190 3.940402 16 H 1.074790 2.114763 3.357477 2.143921 3.450437 6 7 8 9 10 6 H 0.000000 7 H 1.810009 0.000000 8 C 2.126638 2.126687 0.000000 9 H 2.444980 3.049053 1.074749 0.000000 10 H 3.044899 2.455541 1.071589 1.812996 0.000000 11 H 4.436356 4.387072 2.704883 2.746083 2.694917 12 H 2.623448 2.636146 3.709495 4.352749 4.388966 13 H 3.319803 3.820022 2.445578 2.394592 3.084413 14 H 2.307253 3.032856 2.901664 3.190460 3.780767 15 H 4.834366 4.026550 3.522471 4.214221 3.295646 16 H 4.116295 3.179042 3.935575 4.821093 4.087844 11 12 13 14 15 11 H 0.000000 12 H 4.952951 0.000000 13 H 1.799385 3.682329 0.000000 14 H 3.680341 1.813476 2.078676 0.000000 15 H 2.437731 4.240198 3.040505 3.811921 0.000000 16 H 4.236863 2.416014 3.770595 3.061456 2.438095 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 -1.210817 0.806764 0.292022 2 6 0 -0.280848 1.428655 -0.510640 3 6 0 -0.560556 -1.375972 -0.486702 4 6 0 -1.356427 -0.596653 0.301901 5 6 0 1.562966 0.568422 0.245055 6 1 0 2.094002 1.086308 -0.529885 7 1 0 1.476049 1.098452 1.171327 8 6 0 1.474945 -0.804375 0.221566 9 1 0 1.924089 -1.352098 -0.586737 10 1 0 1.351068 -1.353612 1.133321 11 1 0 -0.587131 -2.445352 -0.387886 12 1 0 -0.121364 2.485632 -0.401336 13 1 0 -0.281378 -1.036283 -1.464376 14 1 0 -0.011970 1.024852 -1.470377 15 1 0 -1.930048 -1.047485 1.090313 16 1 0 -1.688893 1.378536 1.066421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4297774 3.6431420 2.3671175 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 227.5511736731 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= 5.80D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996832 0.009062 0.000688 0.079011 Ang= 9.12 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=4724198. 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) = -231.602169942 A.U. after 13 cycles NFock= 13 Conv=0.20D-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 -0.001648358 0.010729763 0.004544467 2 6 -0.007017701 0.002533746 0.000647110 3 6 0.001653257 0.006015825 0.003862158 4 6 0.004636725 -0.019470484 -0.003242625 5 6 -0.000009397 -0.001403340 0.001879982 6 1 0.001309609 0.000893118 -0.002275311 7 1 0.000812170 0.000877682 -0.001733990 8 6 0.000157293 0.002504187 0.003295600 9 1 -0.000193865 -0.000423894 -0.001203433 10 1 0.000062333 -0.000450279 0.000968493 11 1 -0.000219180 0.000200831 -0.001558968 12 1 0.001139236 0.000349726 0.000313607 13 1 0.002173326 -0.000201524 -0.004120111 14 1 -0.002932561 -0.002469486 -0.000856310 15 1 0.000209950 -0.000410047 -0.000459455 16 1 -0.000132837 0.000724178 -0.000061214 ------------------------------------------------------------------- Cartesian Forces: Max 0.019470484 RMS 0.003924579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014518267 RMS 0.002438759 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26074 0.00081 0.00524 0.01049 0.01863 Eigenvalues --- 0.01901 0.02013 0.02490 0.02757 0.02993 Eigenvalues --- 0.03129 0.03780 0.03804 0.04370 0.05230 Eigenvalues --- 0.05838 0.06783 0.09128 0.09323 0.10976 Eigenvalues --- 0.11082 0.11416 0.11684 0.13777 0.14510 Eigenvalues --- 0.16090 0.19620 0.22555 0.27552 0.28640 Eigenvalues --- 0.29569 0.29935 0.30304 0.31037 0.38253 Eigenvalues --- 0.40320 0.40844 0.40882 0.41056 0.41135 Eigenvalues --- 0.44373 0.83537 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R16 1 -0.44551 -0.43228 0.28990 -0.25859 -0.25816 R13 R6 R1 D16 D10 1 -0.24599 0.21602 0.21194 -0.17328 0.16382 RFO step: Lambda0=7.980600043D-06 Lambda=-2.68520999D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04313104 RMS(Int)= 0.00166046 Iteration 2 RMS(Cart)= 0.00166450 RMS(Int)= 0.00071238 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00071237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60197 -0.00561 0.00000 -0.03091 -0.03110 2.57087 R2 2.66638 -0.01452 0.00000 -0.04933 -0.04906 2.61731 R3 2.03106 -0.00045 0.00000 -0.00119 -0.00119 2.02987 R4 2.03054 -0.00001 0.00000 0.00083 0.00083 2.03138 R5 2.03218 -0.00215 0.00000 -0.00798 -0.00798 2.02420 R6 2.57907 0.00709 0.00000 0.01532 0.01576 2.59484 R7 2.03007 0.00043 0.00000 0.00280 0.00280 2.03286 R8 2.02578 0.00037 0.00000 0.01599 0.01586 2.04164 R9 2.02992 -0.00018 0.00000 0.00092 0.00092 2.03085 R10 2.02715 0.00059 0.00000 0.00428 0.00428 2.03144 R11 2.02339 -0.00006 0.00000 0.00183 0.00183 2.02522 R12 2.59992 0.00009 0.00000 0.00716 0.00691 2.60682 R13 4.48445 0.00215 0.00000 0.16150 0.16072 4.64517 R14 2.03098 -0.00071 0.00000 -0.00190 -0.00190 2.02908 R15 2.02501 -0.00072 0.00000 -0.00226 -0.00226 2.02275 R16 4.62147 -0.00339 0.00000 -0.01509 -0.01439 4.60708 A1 2.12119 -0.00064 0.00000 -0.01541 -0.01522 2.10596 A2 2.07165 0.00065 0.00000 0.01050 0.01021 2.08186 A3 2.06938 -0.00021 0.00000 -0.00233 -0.00278 2.06660 A4 2.07743 0.00116 0.00000 0.01123 0.01104 2.08847 A5 2.11710 -0.00017 0.00000 -0.01065 -0.01155 2.10555 A6 2.00760 -0.00106 0.00000 -0.01969 -0.01983 1.98777 A7 2.09537 0.00025 0.00000 -0.03543 -0.03793 2.05745 A8 2.09198 -0.00179 0.00000 0.05725 0.05586 2.14784 A9 1.98862 0.00185 0.00000 0.02399 0.02273 2.01134 A10 2.09871 0.00380 0.00000 0.04170 0.04262 2.14133 A11 2.06882 -0.00219 0.00000 -0.00713 -0.00747 2.06135 A12 2.08961 -0.00130 0.00000 -0.02988 -0.03062 2.05898 A13 2.01102 0.00018 0.00000 0.00766 0.00771 2.01873 A14 2.09561 -0.00036 0.00000 -0.01614 -0.01634 2.07927 A15 1.28020 0.00311 0.00000 0.04719 0.04744 1.32764 A16 2.09845 -0.00053 0.00000 -0.00271 -0.00302 2.09543 A17 2.06720 0.00022 0.00000 -0.01827 -0.01813 2.04907 A18 1.70834 -0.00118 0.00000 -0.00062 -0.00072 1.70763 A19 2.08819 0.00104 0.00000 -0.00450 -0.00436 2.08382 A20 2.09935 -0.00105 0.00000 0.01905 0.01889 2.11825 A21 1.72373 0.00020 0.00000 0.02842 0.02952 1.75325 A22 2.01198 0.00002 0.00000 -0.00604 -0.00640 2.00558 A23 1.30085 -0.00052 0.00000 -0.03012 -0.03041 1.27044 A24 2.04309 0.00070 0.00000 -0.02855 -0.02954 2.01356 A25 1.14653 -0.00039 0.00000 -0.01227 -0.01282 1.13371 A26 1.15165 0.00494 0.00000 -0.03342 -0.03445 1.11721 D1 -3.01423 0.00018 0.00000 0.03125 0.03105 -2.98319 D2 0.56992 0.00062 0.00000 0.08537 0.08555 0.65547 D3 -0.09442 -0.00090 0.00000 -0.00671 -0.00657 -0.10099 D4 -2.79345 -0.00045 0.00000 0.04742 0.04793 -2.74552 D5 0.00908 -0.00211 0.00000 -0.04387 -0.04320 -0.03411 D6 2.90683 -0.00086 0.00000 -0.02666 -0.02548 2.88135 D7 -2.91101 -0.00114 0.00000 -0.00754 -0.00752 -2.91853 D8 -0.01326 0.00011 0.00000 0.00966 0.01020 -0.00306 D9 -1.76604 -0.00062 0.00000 -0.02803 -0.02766 -1.79370 D10 1.80159 -0.00071 0.00000 0.01680 0.01666 1.81825 D11 3.00778 0.00045 0.00000 -0.05930 -0.05792 2.94987 D12 0.11294 -0.00071 0.00000 -0.08004 -0.07883 0.03411 D13 -0.64369 0.00166 0.00000 0.04885 0.04942 -0.59428 D14 2.74465 0.00050 0.00000 0.02811 0.02851 2.77316 D15 1.78923 0.00120 0.00000 -0.03314 -0.03290 1.75633 D16 -1.83284 0.00198 0.00000 0.05142 0.05472 -1.77813 D17 -0.02090 -0.00079 0.00000 -0.01496 -0.01475 -0.03566 D18 2.67267 -0.00076 0.00000 0.00500 0.00484 2.67751 D19 -1.36707 -0.00033 0.00000 0.00424 0.00439 -1.36268 D20 -2.72860 0.00105 0.00000 0.01267 0.01271 -2.71589 D21 -0.03503 0.00108 0.00000 0.03264 0.03231 -0.00273 D22 2.20841 0.00151 0.00000 0.03187 0.03186 2.24028 D23 1.29298 0.00213 0.00000 0.03937 0.03927 1.33225 D24 -2.29663 0.00217 0.00000 0.05933 0.05886 -2.23777 D25 -0.05319 0.00260 0.00000 0.05857 0.05842 0.00523 D26 -2.13855 -0.00116 0.00000 -0.04108 -0.04083 -2.17938 D27 -0.21673 0.00048 0.00000 -0.00807 -0.00850 -0.22523 D28 2.06567 -0.00107 0.00000 -0.02401 -0.02443 2.04125 D29 -2.00630 0.00199 0.00000 0.03232 0.03202 -1.97428 D30 2.20929 0.00097 0.00000 0.04433 0.04479 2.25408 D31 0.27433 0.00125 0.00000 0.06153 0.06080 0.33513 Item Value Threshold Converged? Maximum Force 0.014518 0.000450 NO RMS Force 0.002439 0.000300 NO Maximum Displacement 0.131789 0.001800 NO RMS Displacement 0.043418 0.001200 NO Predicted change in Energy=-1.472416D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175230 0.615263 0.379958 2 6 0 1.159496 0.353078 0.356013 3 6 0 0.201403 3.006090 0.368946 4 6 0 -0.639073 1.920238 0.366765 5 6 0 1.742806 1.330708 -1.537701 6 1 0 2.783083 1.135957 -1.349283 7 1 0 1.230988 0.592905 -2.122706 8 6 0 1.289016 2.633249 -1.517608 9 1 0 1.973578 3.426248 -1.282128 10 1 0 0.428880 2.932328 -2.080161 11 1 0 -0.226797 3.974104 0.177053 12 1 0 1.500823 -0.657026 0.219195 13 1 0 1.149938 3.016197 0.886069 14 1 0 1.847622 0.974638 0.892234 15 1 0 -1.676758 2.086482 0.142033 16 1 0 -0.869993 -0.176189 0.168456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360444 0.000000 3 C 2.420336 2.820742 0.000000 4 C 1.385022 2.385573 1.373128 0.000000 5 C 2.805020 2.209562 2.969534 3.106105 0.000000 6 H 3.465979 2.481324 3.621433 3.907822 1.074990 7 H 2.870762 2.491320 3.618264 3.384731 1.071701 8 C 3.133216 2.954050 2.209298 2.788687 1.379472 9 H 3.909161 3.576396 2.458288 3.436984 2.123643 10 H 3.433063 3.622330 2.460754 2.855223 2.141460 11 H 3.365359 3.881452 1.075746 2.103408 3.715812 12 H 2.110384 1.074957 3.889646 3.353092 2.663893 13 H 2.788674 2.715374 1.080387 2.161334 3.011150 14 H 2.117429 1.071162 2.666583 2.711814 2.458120 15 H 2.115581 3.330888 2.103487 1.074677 3.884085 16 H 1.074163 2.105737 3.363776 2.118409 3.465318 6 7 8 9 10 6 H 0.000000 7 H 1.817165 0.000000 8 C 2.121898 2.128971 0.000000 9 H 2.430070 3.047268 1.073743 0.000000 10 H 3.050148 2.473477 1.070396 1.807458 0.000000 11 H 4.409553 4.341259 2.639594 2.696481 2.571035 12 H 2.705384 2.668265 3.726562 4.376139 4.395403 13 H 3.346530 3.864148 2.437961 2.355335 3.053764 14 H 2.434236 3.100938 2.978317 3.279345 3.831515 15 H 4.797677 3.976782 3.442264 4.141034 3.176053 16 H 4.167760 3.202350 3.923911 4.813278 4.050460 11 12 13 14 15 11 H 0.000000 12 H 4.943057 0.000000 13 H 1.820904 3.749721 0.000000 14 H 3.716382 1.798772 2.157490 0.000000 15 H 2.380489 4.198787 3.067274 3.770976 0.000000 16 H 4.199846 2.419618 3.845311 3.038699 2.402342 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 -1.306400 0.660857 0.295041 2 6 0 -0.480848 1.387097 -0.506112 3 6 0 -0.387057 -1.432079 -0.500230 4 6 0 -1.241715 -0.722602 0.307037 5 6 0 1.496885 0.741362 0.238039 6 1 0 1.998477 1.292377 -0.536811 7 1 0 1.362485 1.261885 1.165150 8 6 0 1.544308 -0.637178 0.220156 9 1 0 2.051998 -1.136656 -0.583396 10 1 0 1.451687 -1.209568 1.119899 11 1 0 -0.267567 -2.483299 -0.305583 12 1 0 -0.440015 2.455875 -0.398505 13 1 0 -0.118623 -1.114755 -1.497469 14 1 0 -0.228192 1.039928 -1.487452 15 1 0 -1.724160 -1.245041 1.112789 16 1 0 -1.837130 1.154514 1.087792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4257971 3.6631831 2.3802279 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 227.9429463420 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= 5.80D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998248 0.000752 -0.003028 -0.059094 Ang= 6.79 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=4724212. 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) = -231.601720051 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007836330 -0.000297715 -0.001739082 2 6 0.011884045 -0.008012226 0.001232583 3 6 0.000266438 -0.000286731 -0.004622638 4 6 -0.004128875 0.006808921 0.006151737 5 6 -0.000561541 0.002563819 0.003497762 6 1 -0.000995295 -0.000750923 -0.000379006 7 1 0.000880462 0.000382989 0.000212641 8 6 0.001569281 0.000135918 0.005038105 9 1 0.000780315 0.000155490 -0.001831364 10 1 0.000634102 -0.001904083 -0.001641656 11 1 0.002307880 0.000889038 0.003324709 12 1 0.000152465 -0.000141280 -0.000015973 13 1 -0.006161364 -0.002537173 -0.004224751 14 1 0.001538312 0.003010601 -0.004220876 15 1 -0.000227964 0.000034664 -0.000227520 16 1 -0.000101930 -0.000051307 -0.000554671 ------------------------------------------------------------------- Cartesian Forces: Max 0.011884045 RMS 0.003427026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013465168 RMS 0.002541170 Search for a saddle point. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25937 -0.00574 0.00902 0.01085 0.01889 Eigenvalues --- 0.01968 0.01991 0.02478 0.02943 0.02988 Eigenvalues --- 0.03097 0.03796 0.04358 0.04783 0.05223 Eigenvalues --- 0.06101 0.07138 0.09118 0.09369 0.10981 Eigenvalues --- 0.11111 0.11435 0.12049 0.13857 0.14495 Eigenvalues --- 0.16032 0.19835 0.22677 0.27546 0.29568 Eigenvalues --- 0.29838 0.30279 0.30865 0.31158 0.38325 Eigenvalues --- 0.40313 0.40863 0.40888 0.41061 0.41155 Eigenvalues --- 0.44198 0.83894 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R16 1 -0.44005 -0.42915 0.28871 -0.27056 -0.25965 R2 R1 R6 D16 D10 1 -0.25688 0.21628 0.21315 -0.16897 0.16434 RFO step: Lambda0=3.102498090D-05 Lambda=-5.85135887D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.08685899 RMS(Int)= 0.00442112 Iteration 2 RMS(Cart)= 0.00505766 RMS(Int)= 0.00130739 Iteration 3 RMS(Cart)= 0.00001612 RMS(Int)= 0.00130732 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57087 0.01347 0.00000 -0.02731 -0.02751 2.54336 R2 2.61731 0.00693 0.00000 0.02731 0.02786 2.64517 R3 2.02987 0.00021 0.00000 0.00013 0.00013 2.03000 R4 2.03138 0.00018 0.00000 -0.00243 -0.00243 2.02895 R5 2.02420 0.00170 0.00000 -0.00721 -0.00801 2.01620 R6 2.59484 -0.00116 0.00000 -0.00078 -0.00003 2.59481 R7 2.03286 -0.00071 0.00000 -0.00120 -0.00120 2.03167 R8 2.04164 -0.00398 0.00000 0.00033 0.00074 2.04238 R9 2.03085 0.00027 0.00000 -0.00137 -0.00137 2.02947 R10 2.03144 -0.00089 0.00000 -0.00178 -0.00178 2.02966 R11 2.02522 -0.00080 0.00000 -0.00139 -0.00139 2.02383 R12 2.60682 -0.00218 0.00000 -0.00131 -0.00179 2.60503 R13 4.64517 -0.00346 0.00000 -0.16751 -0.16731 4.47786 R14 2.02908 0.00021 0.00000 -0.00042 -0.00042 2.02866 R15 2.02275 -0.00018 0.00000 0.00337 0.00337 2.02612 R16 4.60708 -0.00131 0.00000 -0.12291 -0.12330 4.48378 A1 2.10596 0.00253 0.00000 0.00355 0.00275 2.10871 A2 2.08186 -0.00101 0.00000 0.00517 0.00526 2.08712 A3 2.06660 -0.00123 0.00000 0.00129 0.00109 2.06769 A4 2.08847 0.00135 0.00000 0.02455 0.02294 2.11141 A5 2.10555 -0.00315 0.00000 0.00701 0.00208 2.10763 A6 1.98777 0.00157 0.00000 0.02562 0.02369 2.01146 A7 2.05745 0.00337 0.00000 0.00824 0.00715 2.06460 A8 2.14784 -0.00168 0.00000 -0.03182 -0.03082 2.11701 A9 2.01134 -0.00268 0.00000 0.00023 -0.00146 2.00989 A10 2.14133 -0.00220 0.00000 -0.01983 -0.01943 2.12190 A11 2.06135 0.00115 0.00000 0.00272 0.00247 2.06382 A12 2.05898 0.00085 0.00000 0.01518 0.01483 2.07381 A13 2.01873 -0.00052 0.00000 -0.00431 -0.00507 2.01367 A14 2.07927 0.00108 0.00000 0.01948 0.01994 2.09922 A15 1.32764 -0.00200 0.00000 -0.03501 -0.03506 1.29258 A16 2.09543 -0.00071 0.00000 0.00130 0.00104 2.09647 A17 2.04907 0.00042 0.00000 -0.02518 -0.02310 2.02597 A18 1.70763 0.00190 0.00000 0.02393 0.02153 1.72916 A19 2.08382 -0.00046 0.00000 0.01453 0.01472 2.09855 A20 2.11825 -0.00126 0.00000 -0.05031 -0.04912 2.06912 A21 1.75325 0.00036 0.00000 -0.06858 -0.07049 1.68276 A22 2.00558 0.00092 0.00000 0.01422 0.01151 2.01709 A23 1.27044 0.00207 0.00000 0.03101 0.03307 1.30351 A24 2.01356 -0.00004 0.00000 0.11233 0.11184 2.12540 A25 1.13371 0.00805 0.00000 -0.01961 -0.02137 1.11235 A26 1.11721 0.00350 0.00000 0.12275 0.12534 1.24255 D1 -2.98319 -0.00107 0.00000 -0.00738 -0.00682 -2.99000 D2 0.65547 -0.00100 0.00000 -0.14537 -0.14461 0.51086 D3 -0.10099 0.00002 0.00000 0.03706 0.03756 -0.06343 D4 -2.74552 0.00009 0.00000 -0.10093 -0.10023 -2.84575 D5 -0.03411 0.00197 0.00000 0.04179 0.04263 0.00852 D6 2.88135 0.00105 0.00000 0.03388 0.03401 2.91536 D7 -2.91853 0.00086 0.00000 -0.00283 -0.00187 -2.92040 D8 -0.00306 -0.00005 0.00000 -0.01074 -0.01049 -0.01355 D9 -1.79370 -0.00054 0.00000 0.08989 0.09037 -1.70333 D10 1.81825 -0.00051 0.00000 -0.04076 -0.04019 1.77806 D11 2.94987 0.00157 0.00000 0.09484 0.09373 3.04359 D12 0.03411 0.00245 0.00000 0.10426 0.10394 0.13805 D13 -0.59428 -0.00182 0.00000 0.02790 0.02774 -0.56653 D14 2.77316 -0.00094 0.00000 0.03732 0.03795 2.81111 D15 1.75633 0.00148 0.00000 0.00879 0.00646 1.76278 D16 -1.77813 -0.00055 0.00000 -0.05459 -0.05551 -1.83363 D17 -0.03566 0.00091 0.00000 0.12420 0.12393 0.08827 D18 2.67751 -0.00101 0.00000 0.06980 0.07010 2.74760 D19 -1.36268 -0.00165 0.00000 0.12452 0.12468 -1.23800 D20 -2.71589 0.00138 0.00000 0.08543 0.08440 -2.63149 D21 -0.00273 -0.00054 0.00000 0.03103 0.03057 0.02784 D22 2.24028 -0.00117 0.00000 0.08575 0.08515 2.32542 D23 1.33225 -0.00033 0.00000 0.09756 0.09596 1.42821 D24 -2.23777 -0.00225 0.00000 0.04316 0.04213 -2.19564 D25 0.00523 -0.00288 0.00000 0.09788 0.09671 0.10194 D26 -2.17938 0.00031 0.00000 -0.07464 -0.07575 -2.25513 D27 -0.22523 -0.00122 0.00000 -0.09410 -0.09470 -0.31993 D28 2.04125 -0.00037 0.00000 -0.08894 -0.09077 1.95048 D29 -1.97428 -0.00128 0.00000 -0.15894 -0.15696 -2.13124 D30 2.25408 -0.00081 0.00000 -0.19292 -0.19034 2.06373 D31 0.33513 -0.00266 0.00000 -0.20329 -0.20703 0.12810 Item Value Threshold Converged? Maximum Force 0.013465 0.000450 NO RMS Force 0.002541 0.000300 NO Maximum Displacement 0.262139 0.001800 NO RMS Displacement 0.087009 0.001200 NO Predicted change in Energy=-2.555882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196305 0.613788 0.364524 2 6 0 1.116258 0.316257 0.372888 3 6 0 0.259572 2.990664 0.348158 4 6 0 -0.629947 1.944666 0.357136 5 6 0 1.787526 1.371355 -1.513731 6 1 0 2.820954 1.239991 -1.252283 7 1 0 1.364057 0.593626 -2.116040 8 6 0 1.225118 2.629934 -1.513475 9 1 0 1.834860 3.494501 -1.331316 10 1 0 0.347327 2.799099 -2.105450 11 1 0 -0.128272 3.988581 0.250151 12 1 0 1.454734 -0.693903 0.239530 13 1 0 1.218163 2.916706 0.841836 14 1 0 1.822734 0.977308 0.822593 15 1 0 -1.662813 2.141513 0.138485 16 1 0 -0.914186 -0.159817 0.164131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345889 0.000000 3 C 2.420254 2.808375 0.000000 4 C 1.399763 2.387717 1.373112 0.000000 5 C 2.835020 2.263441 2.902315 3.110145 0.000000 6 H 3.479950 2.529912 3.490981 3.872404 1.074051 7 H 2.930586 2.516566 3.610810 3.452240 1.070965 8 C 3.100350 2.987192 2.127929 2.722139 1.378523 9 H 3.911523 3.677218 2.357121 3.365729 2.131493 10 H 3.342439 3.591367 2.462639 2.783783 2.112524 11 H 3.377416 3.879418 1.075113 2.107300 3.692077 12 H 2.109884 1.073674 3.875080 3.364784 2.729462 13 H 2.744446 2.644359 1.080780 2.143667 2.874192 14 H 2.102021 1.066926 2.592714 2.677327 2.369583 15 H 2.129714 3.333128 2.112010 1.073951 3.902282 16 H 1.074232 2.095931 3.367061 2.132344 3.529725 6 7 8 9 10 6 H 0.000000 7 H 1.812847 0.000000 8 C 2.132336 2.128131 0.000000 9 H 2.462000 3.041796 1.073519 0.000000 10 H 3.045906 2.428572 1.072179 1.815385 0.000000 11 H 4.302324 4.399048 2.605372 2.568860 2.681402 12 H 2.798572 2.686012 3.764790 4.489408 4.350442 13 H 3.125004 3.763910 2.372715 2.331684 3.075497 14 H 2.317446 2.998860 2.923274 3.312964 3.750891 15 H 4.780288 4.079312 3.362689 4.027979 3.083558 16 H 4.232843 3.310173 3.895343 4.811201 3.936699 11 12 13 14 15 11 H 0.000000 12 H 4.942841 0.000000 13 H 1.819861 3.668138 0.000000 14 H 3.633439 1.807853 2.031537 0.000000 15 H 2.403944 4.215317 3.065233 3.737970 0.000000 16 H 4.223064 2.429551 3.804102 3.036010 2.420169 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 -1.378170 0.500075 0.311943 2 6 0 -0.684961 1.339360 -0.479561 3 6 0 -0.171296 -1.421168 -0.530620 4 6 0 -1.130457 -0.877383 0.287758 5 6 0 1.427655 0.889191 0.196729 6 1 0 1.838530 1.431334 -0.634442 7 1 0 1.278728 1.461619 1.089541 8 6 0 1.562575 -0.480867 0.267884 9 1 0 2.147856 -1.005171 -0.463550 10 1 0 1.488889 -0.953922 1.227236 11 1 0 0.038892 -2.471735 -0.441197 12 1 0 -0.772078 2.403560 -0.367031 13 1 0 0.056314 -0.987439 -1.494030 14 1 0 -0.301063 1.011021 -1.419320 15 1 0 -1.545119 -1.482251 1.072334 16 1 0 -1.983024 0.897738 1.105662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4598511 3.6941437 2.4031674 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 228.7209539127 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= 5.51D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998270 -0.004636 0.002099 -0.058569 Ang= -6.74 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=4724211. 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) = -231.601154940 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0015 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 -0.021677029 0.009694378 0.000388718 2 6 0.021183496 -0.005023506 -0.004641906 3 6 -0.002818635 -0.003303972 0.003861434 4 6 -0.000684668 -0.004019541 0.005352070 5 6 0.000581580 0.001744468 0.000168995 6 1 -0.000111922 0.000600376 -0.000890010 7 1 -0.000211880 0.000031615 0.000807076 8 6 0.004002416 -0.003142951 -0.003618893 9 1 0.001166874 -0.000251660 -0.002354683 10 1 0.001131105 0.002185355 0.000360970 11 1 0.002764942 0.000683197 -0.000818579 12 1 0.000169933 -0.000123207 0.000726427 13 1 -0.007057712 0.000958533 -0.002674329 14 1 0.002254117 -0.000808625 0.002949006 15 1 -0.000339539 0.000521247 0.000718331 16 1 -0.000353079 0.000254294 -0.000334626 ------------------------------------------------------------------- Cartesian Forces: Max 0.021677029 RMS 0.005161725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024342417 RMS 0.003822286 Search for a saddle point. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26236 -0.01452 0.01165 0.01554 0.01913 Eigenvalues --- 0.02033 0.02172 0.02489 0.02911 0.03032 Eigenvalues --- 0.03267 0.03855 0.04353 0.04845 0.05256 Eigenvalues --- 0.06178 0.07204 0.09176 0.09665 0.11115 Eigenvalues --- 0.11136 0.11617 0.12246 0.14168 0.14610 Eigenvalues --- 0.16246 0.21940 0.23338 0.27581 0.29569 Eigenvalues --- 0.29883 0.30315 0.30999 0.32840 0.38822 Eigenvalues --- 0.40471 0.40871 0.40913 0.41083 0.41185 Eigenvalues --- 0.45274 0.84274 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R13 1 -0.44149 -0.42402 0.28754 -0.26759 -0.25910 R2 R1 R6 D16 D10 1 -0.25671 0.22148 0.21219 -0.17333 0.16775 RFO step: Lambda0=8.772994051D-05 Lambda=-1.59727214D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.08241171 RMS(Int)= 0.00340552 Iteration 2 RMS(Cart)= 0.00378988 RMS(Int)= 0.00068901 Iteration 3 RMS(Cart)= 0.00000963 RMS(Int)= 0.00068895 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54336 0.02434 0.00000 0.14469 0.14497 2.68834 R2 2.64517 -0.00278 0.00000 -0.08756 -0.08756 2.55761 R3 2.03000 0.00012 0.00000 0.00111 0.00111 2.03112 R4 2.02895 0.00008 0.00000 -0.00056 -0.00056 2.02839 R5 2.01620 0.00127 0.00000 -0.00169 -0.00113 2.01507 R6 2.59481 -0.00017 0.00000 -0.00503 -0.00530 2.58951 R7 2.03167 -0.00029 0.00000 0.00159 0.00159 2.03326 R8 2.04238 -0.00372 0.00000 -0.01186 -0.01245 2.02993 R9 2.02947 0.00028 0.00000 0.00117 0.00117 2.03065 R10 2.02966 -0.00040 0.00000 -0.00248 -0.00248 2.02718 R11 2.02383 -0.00039 0.00000 -0.00463 -0.00463 2.01920 R12 2.60503 -0.00257 0.00000 0.00445 0.00434 2.60938 R13 4.47786 0.00108 0.00000 0.01831 0.01770 4.49557 R14 2.02866 0.00006 0.00000 0.00309 0.00309 2.03175 R15 2.02612 -0.00078 0.00000 -0.00079 -0.00079 2.02534 R16 4.48378 0.00410 0.00000 0.18872 0.18935 4.67313 A1 2.10871 0.00270 0.00000 0.01590 0.01552 2.12423 A2 2.08712 -0.00062 0.00000 -0.02062 -0.02040 2.06672 A3 2.06769 -0.00185 0.00000 0.00212 0.00216 2.06985 A4 2.11141 0.00099 0.00000 -0.01191 -0.01247 2.09894 A5 2.10763 -0.00361 0.00000 -0.01338 -0.01331 2.09432 A6 2.01146 0.00142 0.00000 0.00706 0.00595 2.01741 A7 2.06460 0.00298 0.00000 -0.00874 -0.00815 2.05645 A8 2.11701 -0.00161 0.00000 0.01354 0.01208 2.12909 A9 2.00989 -0.00157 0.00000 0.00097 0.00166 2.01155 A10 2.12190 -0.00127 0.00000 0.00544 0.00420 2.12610 A11 2.06382 0.00108 0.00000 0.00004 0.00019 2.06402 A12 2.07381 -0.00006 0.00000 -0.01499 -0.01489 2.05893 A13 2.01367 0.00033 0.00000 0.00368 0.00165 2.01531 A14 2.09922 0.00094 0.00000 -0.02117 -0.02106 2.07816 A15 1.29258 -0.00212 0.00000 -0.07721 -0.07627 1.21631 A16 2.09647 -0.00145 0.00000 0.04165 0.04165 2.13812 A17 2.02597 0.00018 0.00000 -0.04512 -0.04553 1.98044 A18 1.72916 0.00251 0.00000 0.03980 0.03798 1.76714 A19 2.09855 -0.00084 0.00000 -0.01921 -0.01919 2.07936 A20 2.06912 0.00125 0.00000 0.02112 0.02045 2.08958 A21 1.68276 0.00045 0.00000 -0.01170 -0.01190 1.67086 A22 2.01709 -0.00093 0.00000 -0.01612 -0.01578 2.00132 A23 1.30351 0.00318 0.00000 0.07483 0.07507 1.37858 A24 2.12540 -0.00284 0.00000 -0.03643 -0.03566 2.08974 A25 1.11235 0.01416 0.00000 -0.01732 -0.01673 1.09562 A26 1.24255 0.00360 0.00000 -0.03312 -0.03346 1.20909 D1 -2.99000 -0.00222 0.00000 -0.00412 -0.00338 -2.99338 D2 0.51086 0.00144 0.00000 0.05444 0.05470 0.56557 D3 -0.06343 -0.00120 0.00000 -0.01797 -0.01739 -0.08082 D4 -2.84575 0.00245 0.00000 0.04060 0.04069 -2.80506 D5 0.00852 0.00254 0.00000 0.02088 0.02109 0.02961 D6 2.91536 0.00135 0.00000 -0.02760 -0.02766 2.88770 D7 -2.92040 0.00140 0.00000 0.03735 0.03784 -2.88256 D8 -0.01355 0.00021 0.00000 -0.01114 -0.01091 -0.02446 D9 -1.70333 -0.00542 0.00000 -0.06009 -0.05904 -1.76237 D10 1.77806 -0.00196 0.00000 -0.00126 -0.00017 1.77789 D11 3.04359 -0.00051 0.00000 -0.10179 -0.10156 2.94203 D12 0.13805 0.00054 0.00000 -0.05501 -0.05490 0.08315 D13 -0.56653 -0.00137 0.00000 -0.08786 -0.08765 -0.65419 D14 2.81111 -0.00031 0.00000 -0.04108 -0.04100 2.77011 D15 1.76278 0.00235 0.00000 0.01277 0.01279 1.77557 D16 -1.83363 0.00267 0.00000 0.02371 0.02380 -1.80983 D17 0.08827 0.00061 0.00000 0.19569 0.19582 0.28409 D18 2.74760 -0.00081 0.00000 0.15894 0.15944 2.90704 D19 -1.23800 -0.00335 0.00000 0.11517 0.11588 -1.12212 D20 -2.63149 0.00103 0.00000 0.12912 0.12908 -2.50241 D21 0.02784 -0.00039 0.00000 0.09237 0.09270 0.12054 D22 2.32542 -0.00293 0.00000 0.04860 0.04914 2.37457 D23 1.42821 -0.00041 0.00000 0.12807 0.12790 1.55611 D24 -2.19564 -0.00183 0.00000 0.09132 0.09153 -2.10412 D25 0.10194 -0.00437 0.00000 0.04756 0.04797 0.14991 D26 -2.25513 -0.00155 0.00000 -0.14155 -0.14343 -2.39856 D27 -0.31993 -0.00209 0.00000 -0.16409 -0.16179 -0.48172 D28 1.95048 -0.00188 0.00000 -0.10819 -0.10860 1.84188 D29 -2.13124 0.00068 0.00000 -0.05826 -0.05745 -2.18869 D30 2.06373 0.00174 0.00000 -0.03929 -0.03957 2.02417 D31 0.12810 0.00090 0.00000 -0.06417 -0.06288 0.06522 Item Value Threshold Converged? Maximum Force 0.024342 0.000450 NO RMS Force 0.003822 0.000300 NO Maximum Displacement 0.306036 0.001800 NO RMS Displacement 0.081559 0.001200 NO Predicted change in Energy=-6.630637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243357 0.665487 0.362928 2 6 0 1.132986 0.308497 0.317697 3 6 0 0.256958 2.992173 0.398024 4 6 0 -0.641643 1.957827 0.417664 5 6 0 1.843591 1.371304 -1.517131 6 1 0 2.851515 1.318813 -1.153680 7 1 0 1.526004 0.542637 -2.112260 8 6 0 1.204074 2.594736 -1.547129 9 1 0 1.788661 3.493224 -1.463827 10 1 0 0.291903 2.704156 -2.099075 11 1 0 -0.125951 3.987489 0.255195 12 1 0 1.422138 -0.709486 0.138133 13 1 0 1.203495 2.933308 0.902498 14 1 0 1.856853 0.911666 0.816957 15 1 0 -1.672328 2.181709 0.212066 16 1 0 -0.975115 -0.089272 0.139077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422606 0.000000 3 C 2.380129 2.824181 0.000000 4 C 1.353430 2.424787 1.370307 0.000000 5 C 2.896231 2.236316 2.968575 3.203721 0.000000 6 H 3.507872 2.477707 3.455379 3.883248 1.072736 7 H 3.045043 2.472645 3.729910 3.619664 1.068516 8 C 3.076586 2.951190 2.199683 2.769971 1.380822 9 H 3.932204 3.707590 2.462450 3.435670 2.123300 10 H 3.241009 3.505338 2.513898 2.786125 2.126709 11 H 3.325822 3.888935 1.075953 2.100443 3.723528 12 H 2.171396 1.073378 3.889405 3.384065 2.692064 13 H 2.743634 2.690092 1.074193 2.142700 2.950285 14 H 2.162783 1.066329 2.657758 2.737950 2.378951 15 H 2.088934 3.374888 2.100851 1.074572 4.001070 16 H 1.074821 2.152722 3.328718 2.092709 3.580699 6 7 8 9 10 6 H 0.000000 7 H 1.810608 0.000000 8 C 2.120577 2.152701 0.000000 9 H 2.440064 3.032394 1.075156 0.000000 10 H 3.060157 2.489045 1.071762 1.807333 0.000000 11 H 4.239347 4.494530 2.637631 2.620129 2.713694 12 H 2.797480 2.577376 3.715582 4.512580 4.235031 13 H 3.090377 3.861098 2.472914 2.501084 3.145307 14 H 2.244667 2.970850 2.974517 3.445441 3.763686 15 H 4.803645 4.279997 3.396917 4.062897 3.077747 16 H 4.277501 3.423948 3.846564 4.800212 3.797091 11 12 13 14 15 11 H 0.000000 12 H 4.946904 0.000000 13 H 1.815964 3.728539 0.000000 14 H 3.702401 1.810501 2.126318 0.000000 15 H 2.377810 4.235587 3.051550 3.799213 0.000000 16 H 4.165879 2.476184 3.803307 3.079195 2.376718 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 -1.230401 0.773114 0.330368 2 6 0 -0.276875 1.476018 -0.457364 3 6 0 -0.558899 -1.332407 -0.553305 4 6 0 -1.360607 -0.572047 0.257163 5 6 0 1.649501 0.520150 0.156233 6 1 0 2.104562 0.859709 -0.753922 7 1 0 1.714006 1.195280 0.981924 8 6 0 1.396873 -0.827715 0.317816 9 1 0 1.885176 -1.533227 -0.330083 10 1 0 1.148154 -1.209187 1.288017 11 1 0 -0.585358 -2.400540 -0.426552 12 1 0 -0.097483 2.520221 -0.285319 13 1 0 -0.245639 -0.993653 -1.523359 14 1 0 -0.020550 1.118600 -1.428758 15 1 0 -1.915653 -1.072248 1.029449 16 1 0 -1.704766 1.292364 1.143140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4551388 3.5939647 2.3634448 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 227.3278855469 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= 5.89D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991940 0.000315 0.000749 0.126705 Ang= 14.56 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=4724195. 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) = -231.596666851 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.044856705 -0.044298791 0.000362266 2 6 -0.037125887 0.013514294 -0.008850652 3 6 0.004661603 0.010688064 -0.009269946 4 6 -0.010608232 0.020254915 -0.003243049 5 6 -0.005475646 -0.005379537 0.018272661 6 1 0.003474779 0.001343913 -0.006890110 7 1 -0.002594148 0.000581412 -0.001615314 8 6 0.000031467 0.004998947 0.003251442 9 1 -0.001118120 -0.000169027 0.002916513 10 1 0.001332271 -0.000204620 -0.002048546 11 1 0.002936465 0.000855057 0.002801582 12 1 -0.001382303 -0.000432925 0.001444661 13 1 -0.001052297 -0.000761237 -0.003345897 14 1 0.001282644 0.000101414 0.003858775 15 1 -0.000883153 0.000279461 0.001513012 16 1 0.001663851 -0.001371341 0.000842601 ------------------------------------------------------------------- Cartesian Forces: Max 0.044856705 RMS 0.012027465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041262177 RMS 0.006881368 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26064 -0.01299 0.01424 0.01500 0.01919 Eigenvalues --- 0.02057 0.02174 0.02472 0.03017 0.03216 Eigenvalues --- 0.03310 0.03857 0.04419 0.04824 0.05321 Eigenvalues --- 0.06143 0.07275 0.09228 0.09605 0.11049 Eigenvalues --- 0.11121 0.11704 0.12140 0.14298 0.14575 Eigenvalues --- 0.16087 0.22444 0.27534 0.27903 0.29569 Eigenvalues --- 0.29937 0.30318 0.31009 0.36570 0.38802 Eigenvalues --- 0.40767 0.40871 0.40978 0.41139 0.41431 Eigenvalues --- 0.45231 0.83579 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R2 1 -0.44382 -0.42435 0.28806 -0.26642 -0.25731 R13 R1 R6 D16 D10 1 -0.25726 0.22010 0.21262 -0.17315 0.16326 RFO step: Lambda0=1.754207770D-07 Lambda=-1.63809102D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.07447481 RMS(Int)= 0.00390256 Iteration 2 RMS(Cart)= 0.00483435 RMS(Int)= 0.00137016 Iteration 3 RMS(Cart)= 0.00000791 RMS(Int)= 0.00137015 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68834 -0.04126 0.00000 -0.15920 -0.15863 2.52971 R2 2.55761 0.03222 0.00000 0.14808 0.14851 2.70612 R3 2.03112 -0.00035 0.00000 -0.00156 -0.00156 2.02956 R4 2.02839 -0.00020 0.00000 0.00200 0.00200 2.03039 R5 2.01507 0.00428 0.00000 0.01282 0.01282 2.02789 R6 2.58951 0.01085 0.00000 0.03641 0.03625 2.62575 R7 2.03326 -0.00063 0.00000 -0.00245 -0.00245 2.03081 R8 2.02993 -0.00043 0.00000 0.00255 0.00226 2.03219 R9 2.03065 0.00062 0.00000 0.00074 0.00074 2.03138 R10 2.02718 0.00086 0.00000 0.00518 0.00518 2.03236 R11 2.01920 0.00122 0.00000 0.00482 0.00482 2.02403 R12 2.60938 0.00271 0.00000 0.00001 -0.00045 2.60892 R13 4.49557 -0.00432 0.00000 0.06587 0.06620 4.56176 R14 2.03175 -0.00052 0.00000 0.00001 0.00001 2.03176 R15 2.02534 -0.00010 0.00000 0.00071 0.00071 2.02604 R16 4.67313 -0.00922 0.00000 0.01579 0.01539 4.68852 A1 2.12423 -0.00195 0.00000 -0.01626 -0.01661 2.10762 A2 2.06672 -0.00096 0.00000 0.01695 0.01711 2.08382 A3 2.06985 0.00259 0.00000 -0.00040 -0.00011 2.06974 A4 2.09894 -0.00365 0.00000 -0.01087 -0.01637 2.08257 A5 2.09432 0.00588 0.00000 0.01474 0.00842 2.10274 A6 2.01741 -0.00301 0.00000 -0.07387 -0.07793 1.93948 A7 2.05645 0.00581 0.00000 0.04719 0.04775 2.10420 A8 2.12909 -0.00399 0.00000 -0.03218 -0.03382 2.09527 A9 2.01155 -0.00237 0.00000 -0.02805 -0.02721 1.98434 A10 2.12610 0.00036 0.00000 -0.03038 -0.03143 2.09467 A11 2.06402 -0.00001 0.00000 0.01550 0.01611 2.08013 A12 2.05893 -0.00018 0.00000 0.01610 0.01659 2.07552 A13 2.01531 0.00117 0.00000 0.01143 0.01118 2.02649 A14 2.07816 -0.00145 0.00000 -0.02119 -0.02039 2.05777 A15 1.21631 0.00205 0.00000 -0.01984 -0.01916 1.19715 A16 2.13812 -0.00135 0.00000 0.00114 0.00024 2.13836 A17 1.98044 -0.00159 0.00000 -0.01064 -0.01097 1.96947 A18 1.76714 0.00414 0.00000 0.04342 0.04365 1.81080 A19 2.07936 0.00121 0.00000 0.00564 0.00704 2.08640 A20 2.08958 -0.00103 0.00000 -0.00457 -0.00597 2.08361 A21 1.67086 -0.00077 0.00000 -0.04989 -0.05054 1.62031 A22 2.00132 0.00008 0.00000 -0.01643 -0.01683 1.98449 A23 1.37858 -0.00084 0.00000 0.10125 0.10150 1.48008 A24 2.08974 0.00156 0.00000 -0.00594 -0.00683 2.08291 A25 1.09562 -0.00959 0.00000 -0.01766 -0.02067 1.07494 A26 1.20909 -0.00445 0.00000 -0.07222 -0.07201 1.13708 D1 -2.99338 0.00172 0.00000 -0.06778 -0.06849 -3.06187 D2 0.56557 0.00458 0.00000 0.14132 0.14048 0.70605 D3 -0.08082 0.00046 0.00000 -0.06624 -0.06643 -0.14725 D4 -2.80506 0.00332 0.00000 0.14286 0.14254 -2.66252 D5 0.02961 -0.00087 0.00000 0.03363 0.03377 0.06338 D6 2.88770 -0.00020 0.00000 0.04141 0.04182 2.92952 D7 -2.88256 0.00084 0.00000 0.02989 0.02952 -2.85303 D8 -0.02446 0.00152 0.00000 0.03767 0.03757 0.01310 D9 -1.76237 0.00134 0.00000 -0.12285 -0.12120 -1.88357 D10 1.77789 0.00434 0.00000 0.06356 0.05997 1.83786 D11 2.94203 0.00078 0.00000 -0.01968 -0.01922 2.92281 D12 0.08315 0.00008 0.00000 -0.02738 -0.02720 0.05595 D13 -0.65419 -0.00109 0.00000 -0.05843 -0.05789 -0.71208 D14 2.77011 -0.00179 0.00000 -0.06613 -0.06587 2.70425 D15 1.77557 -0.00342 0.00000 0.01376 0.01226 1.78783 D16 -1.80983 -0.00325 0.00000 -0.00580 -0.00542 -1.81526 D17 0.28409 -0.00474 0.00000 0.16256 0.16266 0.44675 D18 2.90704 -0.00415 0.00000 0.12516 0.12530 3.03235 D19 -1.12212 -0.00337 0.00000 0.07395 0.07432 -1.04780 D20 -2.50241 0.00045 0.00000 0.18911 0.18897 -2.31344 D21 0.12054 0.00104 0.00000 0.15172 0.15161 0.27215 D22 2.37457 0.00182 0.00000 0.10050 0.10063 2.47519 D23 1.55611 -0.00029 0.00000 0.16166 0.16131 1.71743 D24 -2.10412 0.00030 0.00000 0.12427 0.12395 -1.98016 D25 0.14991 0.00109 0.00000 0.07305 0.07297 0.22288 D26 -2.39856 0.00213 0.00000 -0.12490 -0.12583 -2.52439 D27 -0.48172 0.00449 0.00000 -0.11614 -0.11667 -0.59840 D28 1.84188 0.00491 0.00000 -0.08798 -0.08901 1.75288 D29 -2.18869 0.00120 0.00000 -0.08165 -0.08089 -2.26958 D30 2.02417 -0.00015 0.00000 -0.09656 -0.09482 1.92934 D31 0.06522 0.00017 0.00000 -0.13191 -0.13123 -0.06601 Item Value Threshold Converged? Maximum Force 0.041262 0.000450 NO RMS Force 0.006881 0.000300 NO Maximum Displacement 0.249258 0.001800 NO RMS Displacement 0.074212 0.001200 NO Predicted change in Energy=-1.069997D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219289 0.622044 0.332938 2 6 0 1.082374 0.317983 0.260518 3 6 0 0.284540 3.012735 0.386201 4 6 0 -0.648494 1.984324 0.436166 5 6 0 1.863551 1.389367 -1.484045 6 1 0 2.847838 1.400063 -1.050780 7 1 0 1.634391 0.553134 -2.112843 8 6 0 1.178516 2.585535 -1.560983 9 1 0 1.727309 3.509437 -1.595729 10 1 0 0.240087 2.621954 -2.078184 11 1 0 -0.031943 4.032060 0.260893 12 1 0 1.376288 -0.704361 0.109387 13 1 0 1.224924 2.912020 0.898060 14 1 0 1.797909 0.840648 0.865828 15 1 0 -1.688167 2.218408 0.295357 16 1 0 -0.950051 -0.131083 0.104351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338665 0.000000 3 C 2.443786 2.813188 0.000000 4 C 1.432020 2.409034 1.389489 0.000000 5 C 2.868525 2.191256 2.937076 3.217383 0.000000 6 H 3.453586 2.450971 3.352033 3.844048 1.075479 7 H 3.069646 2.448032 3.757254 3.709086 1.071069 8 C 3.065306 2.910138 2.184770 2.772729 1.380583 9 H 3.980709 3.747929 2.501268 3.478363 2.127376 10 H 3.166098 3.389286 2.495572 2.741916 2.123183 11 H 3.415919 3.877637 1.074657 2.145712 3.690736 12 H 2.086909 1.074436 3.883985 3.381649 2.675845 13 H 2.765701 2.675034 1.075390 2.140948 2.898403 14 H 2.097819 1.073112 2.690407 2.734500 2.413981 15 H 2.169653 3.359870 2.128564 1.074962 4.058113 16 H 1.073995 2.087295 3.389284 2.162402 3.570872 6 7 8 9 10 6 H 0.000000 7 H 1.821461 0.000000 8 C 2.110044 2.154768 0.000000 9 H 2.449901 3.002627 1.075163 0.000000 10 H 3.057604 2.495056 1.072135 1.797838 0.000000 11 H 4.115949 4.529263 2.622380 2.610584 2.744755 12 H 2.817809 2.566362 3.694951 4.559247 4.140144 13 H 2.952599 3.846757 2.481056 2.613098 3.148344 14 H 2.255811 2.996979 3.052489 3.631347 3.777177 15 H 4.801783 4.428539 3.434917 4.111988 3.084592 16 H 4.254726 3.473247 3.831991 4.828242 3.709326 11 12 13 14 15 11 H 0.000000 12 H 4.943658 0.000000 13 H 1.800052 3.704473 0.000000 14 H 3.728192 1.771163 2.149402 0.000000 15 H 2.456339 4.238873 3.054578 3.791620 0.000000 16 H 4.266051 2.395939 3.823737 3.012539 2.470102 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 -1.233133 0.784895 0.321474 2 6 0 -0.326783 1.434039 -0.419583 3 6 0 -0.481512 -1.371978 -0.547466 4 6 0 -1.356867 -0.639726 0.245151 5 6 0 1.619401 0.574189 0.104467 6 1 0 2.011822 0.846649 -0.859082 7 1 0 1.740472 1.298043 0.884573 8 6 0 1.410537 -0.766075 0.361518 9 1 0 1.987208 -1.503443 -0.167362 10 1 0 1.116739 -1.073363 1.345759 11 1 0 -0.431055 -2.441973 -0.461150 12 1 0 -0.202839 2.493464 -0.290470 13 1 0 -0.194371 -1.002509 -1.515716 14 1 0 -0.148077 1.144970 -1.437459 15 1 0 -1.945309 -1.154991 0.982566 16 1 0 -1.724444 1.301091 1.124978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433345 3.6394134 2.3694264 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 227.4753171000 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= 5.93D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.007310 0.000857 -0.017565 Ang= 2.18 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=4724124. 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) = -231.593312220 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0021 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 -0.047797439 0.043427546 0.004152377 2 6 0.041779441 -0.015139543 0.005815453 3 6 -0.001191682 -0.008678040 -0.005272425 4 6 0.015145168 -0.022476407 -0.006320474 5 6 -0.001322958 -0.005829639 0.017910664 6 1 0.003920277 0.000421962 -0.010545255 7 1 -0.003147423 0.000120898 0.002081851 8 6 -0.004905120 0.005875112 0.001169904 9 1 -0.000893424 0.000728630 0.009068467 10 1 0.002049771 -0.000939368 -0.004679496 11 1 -0.003276024 -0.000721617 0.002742246 12 1 -0.000369647 -0.001234334 -0.004635385 13 1 0.001076793 -0.001261853 -0.006030645 14 1 0.000346638 0.005937136 -0.004396874 15 1 0.000716893 -0.001990075 -0.001213527 16 1 -0.002131264 0.001759593 0.000153120 ------------------------------------------------------------------- Cartesian Forces: Max 0.047797439 RMS 0.012823117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039575289 RMS 0.007039790 Search for a saddle point. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25499 -0.00290 0.01393 0.01916 0.01998 Eigenvalues --- 0.02159 0.02215 0.02579 0.03017 0.03172 Eigenvalues --- 0.03290 0.03904 0.04412 0.04989 0.05516 Eigenvalues --- 0.06159 0.07459 0.09305 0.09746 0.11104 Eigenvalues --- 0.11124 0.11597 0.11853 0.14172 0.14651 Eigenvalues --- 0.16048 0.22471 0.27542 0.29556 0.29682 Eigenvalues --- 0.30280 0.30366 0.31054 0.38316 0.39020 Eigenvalues --- 0.40856 0.40888 0.41017 0.41131 0.44658 Eigenvalues --- 0.45121 0.83454 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R13 1 -0.44318 -0.42828 0.28710 -0.25340 -0.24201 R2 R6 R1 D2 D16 1 -0.22592 0.21352 0.18940 0.18227 -0.17238 RFO step: Lambda0=2.505997653D-03 Lambda=-1.44071716D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12689934 RMS(Int)= 0.02269490 Iteration 2 RMS(Cart)= 0.02654353 RMS(Int)= 0.00232185 Iteration 3 RMS(Cart)= 0.00053878 RMS(Int)= 0.00226761 Iteration 4 RMS(Cart)= 0.00000072 RMS(Int)= 0.00226761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52971 0.03958 0.00000 0.04499 0.04574 2.57545 R2 2.70612 -0.03562 0.00000 -0.05884 -0.05754 2.64859 R3 2.02956 0.00018 0.00000 0.00040 0.00040 2.02996 R4 2.03039 0.00173 0.00000 -0.00144 -0.00144 2.02895 R5 2.02789 0.00017 0.00000 -0.00632 -0.00641 2.02148 R6 2.62575 -0.00919 0.00000 -0.01375 -0.01315 2.61260 R7 2.03081 -0.00004 0.00000 -0.00026 -0.00026 2.03054 R8 2.03219 0.00235 0.00000 -0.00399 -0.00479 2.02740 R9 2.03138 -0.00097 0.00000 -0.00068 -0.00068 2.03070 R10 2.03236 -0.00066 0.00000 -0.00304 -0.00304 2.02932 R11 2.02403 -0.00064 0.00000 -0.00131 -0.00131 2.02272 R12 2.60892 0.00511 0.00000 0.00567 0.00435 2.61327 R13 4.56176 -0.00522 0.00000 -0.07866 -0.07941 4.48236 R14 2.03176 -0.00012 0.00000 -0.00036 -0.00036 2.03141 R15 2.02604 0.00043 0.00000 -0.00118 -0.00118 2.02486 R16 4.68852 -0.01025 0.00000 -0.08474 -0.08437 4.60414 A1 2.10762 -0.00025 0.00000 0.00496 0.00346 2.11108 A2 2.08382 0.00286 0.00000 -0.00608 -0.00530 2.07852 A3 2.06974 -0.00290 0.00000 0.00150 0.00193 2.07167 A4 2.08257 0.00155 0.00000 0.01343 0.01290 2.09547 A5 2.10274 -0.00042 0.00000 -0.00074 -0.00356 2.09918 A6 1.93948 0.00209 0.00000 0.04858 0.04644 1.98591 A7 2.10420 -0.00577 0.00000 -0.01410 -0.01233 2.09188 A8 2.09527 0.00534 0.00000 0.01360 0.01095 2.10622 A9 1.98434 -0.00012 0.00000 0.00726 0.00795 1.99230 A10 2.09467 0.00340 0.00000 0.01518 0.01342 2.10810 A11 2.08013 -0.00334 0.00000 -0.00860 -0.00807 2.07206 A12 2.07552 0.00008 0.00000 -0.00212 -0.00133 2.07420 A13 2.02649 -0.00067 0.00000 -0.00572 -0.00821 2.01828 A14 2.05777 0.00154 0.00000 0.01987 0.02175 2.07952 A15 1.19715 0.00299 0.00000 0.05912 0.06328 1.26043 A16 2.13836 -0.00198 0.00000 -0.02753 -0.02667 2.11169 A17 1.96947 0.00148 0.00000 0.07277 0.07548 2.04495 A18 1.81080 -0.00037 0.00000 -0.07364 -0.08142 1.72938 A19 2.08640 0.00089 0.00000 -0.01239 -0.00912 2.07728 A20 2.08361 -0.00103 0.00000 0.00628 0.00559 2.08920 A21 1.62031 -0.00075 0.00000 0.08985 0.08208 1.70239 A22 1.98449 0.00095 0.00000 0.02220 0.02025 2.00474 A23 1.48008 -0.00154 0.00000 -0.12123 -0.11848 1.36160 A24 2.08291 0.00106 0.00000 -0.01528 -0.01362 2.06930 A25 1.07494 -0.00757 0.00000 0.04137 0.04333 1.11827 A26 1.13708 -0.00766 0.00000 0.01889 0.01886 1.15594 D1 -3.06187 0.00526 0.00000 0.02082 0.02311 -3.03876 D2 0.70605 -0.00118 0.00000 -0.10466 -0.10289 0.60316 D3 -0.14725 0.00343 0.00000 0.02288 0.02379 -0.12346 D4 -2.66252 -0.00300 0.00000 -0.10261 -0.10221 -2.76472 D5 0.06338 -0.00115 0.00000 -0.05172 -0.05177 0.01161 D6 2.92952 -0.00055 0.00000 -0.03380 -0.03495 2.89457 D7 -2.85303 -0.00007 0.00000 -0.05279 -0.05152 -2.90456 D8 0.01310 0.00053 0.00000 -0.03487 -0.03470 -0.02160 D9 -1.88357 0.00821 0.00000 0.07963 0.08509 -1.79848 D10 1.83786 0.00235 0.00000 -0.02661 -0.02381 1.81405 D11 2.92281 0.00166 0.00000 0.05120 0.04977 2.97257 D12 0.05595 0.00161 0.00000 0.03436 0.03397 0.08992 D13 -0.71208 0.00039 0.00000 0.06892 0.06743 -0.64465 D14 2.70425 0.00033 0.00000 0.05208 0.05164 2.75588 D15 1.78783 0.00087 0.00000 -0.00686 -0.00983 1.77799 D16 -1.81526 -0.00198 0.00000 0.00380 0.00138 -1.81388 D17 0.44675 -0.00706 0.00000 -0.29615 -0.29588 0.15087 D18 3.03235 -0.00516 0.00000 -0.25742 -0.25548 2.77687 D19 -1.04780 -0.00488 0.00000 -0.20745 -0.20522 -1.25302 D20 -2.31344 -0.00359 0.00000 -0.25498 -0.25684 -2.57029 D21 0.27215 -0.00169 0.00000 -0.21626 -0.21644 0.05571 D22 2.47519 -0.00141 0.00000 -0.16628 -0.16618 2.30901 D23 1.71743 -0.00370 0.00000 -0.26244 -0.26391 1.45352 D24 -1.98016 -0.00180 0.00000 -0.22371 -0.22351 -2.20367 D25 0.22288 -0.00152 0.00000 -0.17373 -0.17325 0.04963 D26 -2.52439 0.00099 0.00000 0.28226 0.27832 -2.24607 D27 -0.59840 0.00077 0.00000 0.27478 0.27659 -0.32180 D28 1.75288 -0.00105 0.00000 0.23221 0.22787 1.98075 D29 -2.26958 -0.00045 0.00000 0.17925 0.18229 -2.08729 D30 1.92934 -0.00139 0.00000 0.19924 0.20403 2.13338 D31 -0.06601 -0.00177 0.00000 0.24571 0.24548 0.17947 Item Value Threshold Converged? Maximum Force 0.039575 0.000450 NO RMS Force 0.007040 0.000300 NO Maximum Displacement 0.543588 0.001800 NO RMS Displacement 0.144874 0.001200 NO Predicted change in Energy=-1.140024D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192235 0.620456 0.358094 2 6 0 1.142928 0.350481 0.314863 3 6 0 0.222607 3.005203 0.371947 4 6 0 -0.659919 1.941218 0.393643 5 6 0 1.774479 1.341187 -1.514006 6 1 0 2.800553 1.197213 -1.231799 7 1 0 1.346737 0.566632 -2.116342 8 6 0 1.251943 2.621509 -1.523978 9 1 0 1.914990 3.456437 -1.386746 10 1 0 0.375404 2.832717 -2.102950 11 1 0 -0.148363 4.005327 0.242637 12 1 0 1.483576 -0.660369 0.192712 13 1 0 1.161115 2.948541 0.888672 14 1 0 1.837477 0.980573 0.829536 15 1 0 -1.699923 2.126235 0.196337 16 1 0 -0.891586 -0.169091 0.154515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362870 0.000000 3 C 2.420600 2.810302 0.000000 4 C 1.401572 2.405599 1.382528 0.000000 5 C 2.809302 2.173733 2.955347 3.150469 0.000000 6 H 3.437614 2.420091 3.533643 3.894929 1.073869 7 H 2.914475 2.449289 3.660857 3.495165 1.070377 8 C 3.103555 2.924173 2.191183 2.792003 1.382884 9 H 3.940514 3.624709 2.482091 3.477906 2.123727 10 H 3.357536 3.549142 2.485601 2.845987 2.128128 11 H 3.387124 3.876925 1.074518 2.131910 3.725689 12 H 2.115704 1.073675 3.880539 3.376862 2.646458 13 H 2.744641 2.660734 1.072853 2.139140 2.955108 14 H 2.114633 1.069721 2.629890 2.711057 2.371962 15 H 2.136974 3.353975 2.121212 1.074602 3.951334 16 H 1.074206 2.105923 3.371178 2.136412 3.488955 6 7 8 9 10 6 H 0.000000 7 H 1.814836 0.000000 8 C 2.124189 2.140654 0.000000 9 H 2.431526 3.034170 1.074974 0.000000 10 H 3.052068 2.465523 1.071512 1.808950 0.000000 11 H 4.330770 4.429980 2.645135 2.685814 2.674159 12 H 2.685940 2.618394 3.710984 4.430451 4.324321 13 H 3.201766 3.839017 2.436407 2.450268 3.095248 14 H 2.285509 3.015024 2.928234 3.323826 3.763983 15 H 4.812165 4.130735 3.452287 4.164515 3.176919 16 H 4.173792 3.272334 3.898654 4.837025 3.963870 11 12 13 14 15 11 H 0.000000 12 H 4.943120 0.000000 13 H 1.802468 3.689522 0.000000 14 H 3.665672 1.795405 2.081793 0.000000 15 H 2.437308 4.230820 3.056314 3.771827 0.000000 16 H 4.240980 2.425738 3.804234 3.037296 2.433861 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 -1.247273 0.756388 0.301279 2 6 0 -0.348796 1.416723 -0.482375 3 6 0 -0.480379 -1.390332 -0.512828 4 6 0 -1.324475 -0.642988 0.287399 5 6 0 1.557309 0.627255 0.202185 6 1 0 2.042516 1.080497 -0.641819 7 1 0 1.519218 1.223939 1.090005 8 6 0 1.465354 -0.751086 0.266128 9 1 0 2.000566 -1.343386 -0.453801 10 1 0 1.302815 -1.229074 1.211245 11 1 0 -0.442357 -2.458189 -0.399587 12 1 0 -0.235969 2.480614 -0.391912 13 1 0 -0.200159 -1.042108 -1.488139 14 1 0 -0.095044 1.036671 -1.449574 15 1 0 -1.869657 -1.137863 1.070115 16 1 0 -1.752377 1.293137 1.082745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447517 3.6722528 2.3829039 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 227.9827967541 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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.001887 -0.001372 -0.011449 Ang= -1.34 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=4724210. 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) = -231.602300896 A.U. after 14 cycles NFock= 14 Conv=0.58D-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 -0.016856088 0.013506682 0.002110410 2 6 0.012980759 -0.001826213 -0.001121169 3 6 -0.000743981 -0.004605819 -0.005706932 4 6 0.006980517 -0.006707790 -0.001763601 5 6 -0.001427272 -0.003639215 0.010692599 6 1 0.001552840 0.000679587 -0.005614778 7 1 -0.000217264 0.000804214 -0.000828045 8 6 -0.001480897 0.002854619 0.003321818 9 1 -0.001253298 -0.000001781 0.002140264 10 1 0.001192009 -0.000156972 -0.001383933 11 1 -0.000996806 -0.000246524 0.000801945 12 1 -0.000223817 -0.000843466 -0.001453087 13 1 0.000299650 -0.000840872 -0.002273105 14 1 0.000870674 0.000976333 0.000550915 15 1 0.000165711 -0.000567986 0.000473496 16 1 -0.000842737 0.000615203 0.000053203 ------------------------------------------------------------------- Cartesian Forces: Max 0.016856088 RMS 0.004577498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012878953 RMS 0.002627039 Search for a saddle point. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24843 0.00426 0.01210 0.01897 0.01948 Eigenvalues --- 0.02106 0.02183 0.02684 0.03059 0.03089 Eigenvalues --- 0.03424 0.03857 0.04427 0.05172 0.05555 Eigenvalues --- 0.06400 0.07399 0.09284 0.09985 0.11105 Eigenvalues --- 0.11204 0.11751 0.12064 0.14311 0.14741 Eigenvalues --- 0.16214 0.22616 0.27614 0.29562 0.29775 Eigenvalues --- 0.30298 0.30646 0.31240 0.38621 0.39196 Eigenvalues --- 0.40859 0.40898 0.41022 0.41153 0.45329 Eigenvalues --- 0.45944 0.84583 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R13 1 -0.45459 -0.41660 0.28423 -0.25963 -0.24965 R6 R2 D2 R1 D10 1 0.22338 -0.22175 0.17905 0.17843 0.17475 RFO step: Lambda0=5.216288449D-04 Lambda=-2.55419031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05069147 RMS(Int)= 0.00128104 Iteration 2 RMS(Cart)= 0.00148097 RMS(Int)= 0.00029553 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00029553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57545 0.01288 0.00000 0.02015 0.02012 2.59557 R2 2.64859 -0.01267 0.00000 -0.01527 -0.01523 2.63335 R3 2.02996 0.00009 0.00000 0.00025 0.00025 2.03021 R4 2.02895 0.00089 0.00000 0.00084 0.00084 2.02979 R5 2.02148 0.00120 0.00000 0.00495 0.00493 2.02641 R6 2.61260 -0.00464 0.00000 -0.03522 -0.03515 2.57745 R7 2.03054 0.00002 0.00000 -0.00012 -0.00012 2.03043 R8 2.02740 0.00166 0.00000 0.00119 0.00118 2.02858 R9 2.03070 -0.00035 0.00000 -0.00035 -0.00035 2.03035 R10 2.02932 -0.00008 0.00000 0.00019 0.00019 2.02951 R11 2.02272 -0.00003 0.00000 0.00173 0.00173 2.02445 R12 2.61327 0.00158 0.00000 -0.01389 -0.01392 2.59935 R13 4.48236 -0.00202 0.00000 0.04773 0.04764 4.53000 R14 2.03141 -0.00050 0.00000 -0.00335 -0.00335 2.02806 R15 2.02486 -0.00026 0.00000 -0.00260 -0.00260 2.02227 R16 4.60414 -0.00653 0.00000 -0.09120 -0.09112 4.51302 A1 2.11108 -0.00055 0.00000 -0.00518 -0.00516 2.10592 A2 2.07852 0.00136 0.00000 0.00801 0.00799 2.08652 A3 2.07167 -0.00103 0.00000 -0.00440 -0.00445 2.06722 A4 2.09547 0.00015 0.00000 0.00905 0.00908 2.10455 A5 2.09918 -0.00035 0.00000 -0.01416 -0.01407 2.08511 A6 1.98591 0.00057 0.00000 0.00831 0.00822 1.99413 A7 2.09188 -0.00183 0.00000 0.00355 0.00348 2.09536 A8 2.10622 0.00122 0.00000 -0.00891 -0.00882 2.09740 A9 1.99230 -0.00010 0.00000 0.00183 0.00176 1.99406 A10 2.10810 0.00152 0.00000 0.00641 0.00641 2.11451 A11 2.07206 -0.00131 0.00000 -0.00483 -0.00504 2.06701 A12 2.07420 -0.00016 0.00000 0.00503 0.00484 2.07904 A13 2.01828 -0.00012 0.00000 -0.00355 -0.00470 2.01358 A14 2.07952 0.00035 0.00000 0.00758 0.00761 2.08713 A15 1.26043 0.00212 0.00000 0.06029 0.06033 1.32076 A16 2.11169 -0.00129 0.00000 -0.02284 -0.02290 2.08878 A17 2.04495 0.00135 0.00000 0.03090 0.03068 2.07563 A18 1.72938 -0.00032 0.00000 -0.03009 -0.03054 1.69883 A19 2.07728 0.00046 0.00000 0.01510 0.01474 2.09202 A20 2.08920 -0.00022 0.00000 0.01534 0.01510 2.10430 A21 1.70239 -0.00019 0.00000 0.01860 0.01842 1.72081 A22 2.00474 -0.00011 0.00000 -0.00560 -0.00655 1.99819 A23 1.36160 -0.00022 0.00000 -0.05381 -0.05375 1.30785 A24 2.06930 0.00029 0.00000 -0.01969 -0.01968 2.04962 A25 1.11827 -0.00403 0.00000 0.04296 0.04329 1.16156 A26 1.15594 -0.00356 0.00000 0.01720 0.01714 1.17308 D1 -3.03876 0.00231 0.00000 0.01297 0.01315 -3.02561 D2 0.60316 0.00131 0.00000 0.00337 0.00352 0.60668 D3 -0.12346 0.00102 0.00000 0.00448 0.00454 -0.11892 D4 -2.76472 0.00003 0.00000 -0.00513 -0.00510 -2.76982 D5 0.01161 -0.00055 0.00000 -0.01362 -0.01357 -0.00195 D6 2.89457 -0.00038 0.00000 0.01616 0.01609 2.91067 D7 -2.90456 0.00043 0.00000 -0.00673 -0.00663 -2.91119 D8 -0.02160 0.00060 0.00000 0.02305 0.02303 0.00143 D9 -1.79848 0.00226 0.00000 0.00500 0.00528 -1.79320 D10 1.81405 0.00141 0.00000 -0.00475 -0.00452 1.80953 D11 2.97257 0.00052 0.00000 0.03864 0.03865 3.01122 D12 0.08992 0.00052 0.00000 0.01026 0.01022 0.10014 D13 -0.64465 -0.00122 0.00000 0.03067 0.03062 -0.61403 D14 2.75588 -0.00122 0.00000 0.00228 0.00219 2.75808 D15 1.77799 0.00161 0.00000 0.02013 0.02017 1.79816 D16 -1.81388 -0.00051 0.00000 0.01323 0.01323 -1.80065 D17 0.15087 -0.00304 0.00000 -0.14353 -0.14351 0.00735 D18 2.77687 -0.00278 0.00000 -0.09215 -0.09198 2.68489 D19 -1.25302 -0.00270 0.00000 -0.09263 -0.09235 -1.34537 D20 -2.57029 -0.00014 0.00000 -0.09179 -0.09185 -2.66213 D21 0.05571 0.00012 0.00000 -0.04041 -0.04032 0.01540 D22 2.30901 0.00020 0.00000 -0.04089 -0.04068 2.26833 D23 1.45352 -0.00078 0.00000 -0.09047 -0.09083 1.36269 D24 -2.20367 -0.00052 0.00000 -0.03909 -0.03929 -2.24296 D25 0.04963 -0.00045 0.00000 -0.03957 -0.03966 0.00996 D26 -2.24607 -0.00051 0.00000 0.06851 0.06748 -2.17859 D27 -0.32180 0.00005 0.00000 0.08562 0.08669 -0.23512 D28 1.98075 -0.00100 0.00000 0.05148 0.05140 2.03215 D29 -2.08729 -0.00054 0.00000 0.04630 0.04636 -2.04093 D30 2.13338 -0.00104 0.00000 0.03597 0.03647 2.16984 D31 0.17947 -0.00080 0.00000 0.06914 0.06851 0.24797 Item Value Threshold Converged? Maximum Force 0.012879 0.000450 NO RMS Force 0.002627 0.000300 NO Maximum Displacement 0.166317 0.001800 NO RMS Displacement 0.050670 0.001200 NO Predicted change in Energy=-1.155832D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201187 0.616502 0.390595 2 6 0 1.145771 0.352429 0.340386 3 6 0 0.193647 2.985101 0.340697 4 6 0 -0.668483 1.929326 0.389309 5 6 0 1.774858 1.342719 -1.538093 6 1 0 2.810468 1.160302 -1.319811 7 1 0 1.298623 0.605836 -2.152803 8 6 0 1.294746 2.631652 -1.524311 9 1 0 1.957275 3.446361 -1.302795 10 1 0 0.441454 2.900863 -2.111349 11 1 0 -0.184495 3.983498 0.219589 12 1 0 1.501465 -0.655526 0.234389 13 1 0 1.142263 2.930473 0.840197 14 1 0 1.831405 1.011751 0.835450 15 1 0 -1.714426 2.099821 0.212376 16 1 0 -0.903603 -0.176838 0.213308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373518 0.000000 3 C 2.401800 2.799553 0.000000 4 C 1.393511 2.404270 1.363926 0.000000 5 C 2.855167 2.214747 2.954233 3.166844 0.000000 6 H 3.505892 2.485986 3.596516 3.951657 1.073971 7 H 2.952696 2.510691 3.619310 3.476127 1.071290 8 C 3.156820 2.948583 2.194447 2.830101 1.375517 9 H 3.941400 3.595969 2.454427 3.472639 2.124606 10 H 3.448336 3.605771 2.465975 2.903298 2.129414 11 H 3.371377 3.868961 1.074456 2.117233 3.728569 12 H 2.131075 1.074118 3.869865 3.378481 2.685036 13 H 2.713202 2.626049 1.073479 2.117640 2.928721 14 H 2.117912 1.072328 2.611732 2.700079 2.397174 15 H 2.126473 3.354175 2.107351 1.074416 3.976486 16 H 1.074341 2.120426 3.349335 2.126543 3.542684 6 7 8 9 10 6 H 0.000000 7 H 1.813004 0.000000 8 C 2.122288 2.121071 0.000000 9 H 2.440142 3.037254 1.073204 0.000000 10 H 3.044391 2.450225 1.070138 1.802510 0.000000 11 H 4.394314 4.385941 2.656469 2.682042 2.645219 12 H 2.725116 2.707557 3.733805 4.404109 4.390219 13 H 3.253006 3.792945 2.388189 2.350064 3.033750 14 H 2.371873 3.062398 2.912139 3.242725 3.766210 15 H 4.868774 4.111511 3.514831 4.194080 3.269432 16 H 4.234705 3.325787 3.967326 4.859091 4.084784 11 12 13 14 15 11 H 0.000000 12 H 4.935912 0.000000 13 H 1.803969 3.654507 0.000000 14 H 3.643408 1.802761 2.038734 0.000000 15 H 2.426722 4.234900 3.040529 3.760989 0.000000 16 H 4.222032 2.452333 3.772790 3.046322 2.416736 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 -1.306443 0.699716 0.290830 2 6 0 -0.419512 1.404872 -0.485482 3 6 0 -0.425346 -1.394675 -0.487527 4 6 0 -1.303256 -0.693783 0.285984 5 6 0 1.548043 0.683149 0.230721 6 1 0 2.057514 1.206392 -0.556724 7 1 0 1.468840 1.213696 1.158034 8 6 0 1.526270 -0.692194 0.228933 9 1 0 2.022896 -1.233502 -0.553444 10 1 0 1.416821 -1.235938 1.144116 11 1 0 -0.355419 -2.462369 -0.389577 12 1 0 -0.350146 2.473523 -0.402412 13 1 0 -0.138189 -1.020629 -1.451886 14 1 0 -0.134065 1.018085 -1.444025 15 1 0 -1.851233 -1.209239 1.053054 16 1 0 -1.855557 1.207476 1.062102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4982490 3.5937647 2.3505246 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 227.6389561473 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= 5.52D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 -0.004090 0.000088 -0.020860 Ang= -2.44 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) = -231.602804999 A.U. after 13 cycles NFock= 13 Conv=0.63D-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 0.001665661 -0.000053169 -0.002277115 2 6 0.000602010 0.000401029 0.002118057 3 6 0.006862175 0.007842342 0.002496942 4 6 -0.005306747 -0.006671022 -0.001236381 5 6 -0.001535729 -0.002468610 0.002471043 6 1 -0.000282697 -0.000314557 -0.000058221 7 1 -0.000019581 -0.000744147 0.001168198 8 6 -0.002045057 0.004313232 0.002358416 9 1 0.000988347 -0.000026285 0.000150258 10 1 -0.000220607 -0.001284360 -0.001418138 11 1 -0.000204855 -0.000032688 -0.000372756 12 1 -0.000960656 -0.000306069 -0.001124031 13 1 -0.000812742 0.000625632 -0.001955114 14 1 0.000854027 -0.000831112 -0.001883355 15 1 -0.000090947 -0.000190288 -0.000369655 16 1 0.000507398 -0.000259926 -0.000068149 ------------------------------------------------------------------- Cartesian Forces: Max 0.007842342 RMS 0.002347529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008676024 RMS 0.001819712 Search for a saddle point. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24643 0.00062 0.01572 0.01777 0.02058 Eigenvalues --- 0.02181 0.02485 0.02822 0.03076 0.03135 Eigenvalues --- 0.03800 0.04337 0.04702 0.05185 0.05883 Eigenvalues --- 0.06993 0.08646 0.09890 0.10219 0.11187 Eigenvalues --- 0.11260 0.11871 0.12982 0.14352 0.14868 Eigenvalues --- 0.16244 0.22711 0.27648 0.29562 0.29803 Eigenvalues --- 0.30297 0.30801 0.31582 0.38959 0.39434 Eigenvalues --- 0.40864 0.40904 0.41033 0.41160 0.45992 Eigenvalues --- 0.48984 0.84689 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.44057 -0.39877 -0.28630 0.27232 -0.25250 R2 D2 R6 D13 R1 1 -0.21383 0.20220 0.18860 -0.18688 0.18618 RFO step: Lambda0=2.690582196D-04 Lambda=-1.08920592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03772967 RMS(Int)= 0.00074097 Iteration 2 RMS(Cart)= 0.00091902 RMS(Int)= 0.00022387 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00022387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59557 -0.00157 0.00000 -0.00875 -0.00878 2.58679 R2 2.63335 0.00070 0.00000 0.00518 0.00525 2.63861 R3 2.03021 -0.00013 0.00000 -0.00014 -0.00014 2.03007 R4 2.02979 0.00008 0.00000 0.00056 0.00056 2.03035 R5 2.02641 -0.00029 0.00000 -0.00008 -0.00018 2.02623 R6 2.57745 0.00868 0.00000 0.01462 0.01472 2.59217 R7 2.03043 0.00008 0.00000 -0.00005 -0.00005 2.03037 R8 2.02858 -0.00192 0.00000 -0.00461 -0.00456 2.02402 R9 2.03035 0.00012 0.00000 0.00000 0.00000 2.03035 R10 2.02951 -0.00023 0.00000 -0.00107 -0.00107 2.02844 R11 2.02445 -0.00015 0.00000 -0.00162 -0.00162 2.02282 R12 2.59935 0.00387 0.00000 -0.00379 -0.00387 2.59548 R13 4.53000 -0.00315 0.00000 -0.01133 -0.01133 4.51868 R14 2.02806 0.00062 0.00000 0.00141 0.00141 2.02948 R15 2.02227 0.00063 0.00000 0.00096 0.00096 2.02322 R16 4.51302 -0.00129 0.00000 -0.00061 -0.00064 4.51239 A1 2.10592 0.00118 0.00000 0.00800 0.00782 2.11374 A2 2.08652 -0.00104 0.00000 -0.00599 -0.00588 2.08064 A3 2.06722 -0.00022 0.00000 -0.00316 -0.00310 2.06412 A4 2.10455 -0.00137 0.00000 -0.00883 -0.00886 2.09570 A5 2.08511 0.00241 0.00000 0.01714 0.01653 2.10164 A6 1.99413 -0.00020 0.00000 0.00696 0.00692 2.00106 A7 2.09536 0.00015 0.00000 0.00079 0.00000 2.09535 A8 2.09740 0.00146 0.00000 0.02399 0.02337 2.12076 A9 1.99406 -0.00058 0.00000 0.00406 0.00321 1.99727 A10 2.11451 -0.00004 0.00000 0.00338 0.00333 2.11784 A11 2.06701 -0.00025 0.00000 -0.00064 -0.00063 2.06638 A12 2.07904 0.00012 0.00000 -0.00112 -0.00112 2.07791 A13 2.01358 -0.00027 0.00000 -0.01283 -0.01286 2.00073 A14 2.08713 -0.00003 0.00000 0.00474 0.00486 2.09200 A15 1.32076 -0.00114 0.00000 0.00970 0.00975 1.33051 A16 2.08878 0.00031 0.00000 0.00842 0.00838 2.09716 A17 2.07563 -0.00193 0.00000 -0.00878 -0.00846 2.06717 A18 1.69883 0.00266 0.00000 -0.00170 -0.00211 1.69673 A19 2.09202 0.00014 0.00000 -0.00357 -0.00353 2.08849 A20 2.10430 -0.00152 0.00000 -0.00186 -0.00181 2.10248 A21 1.72081 0.00006 0.00000 0.01528 0.01490 1.73571 A22 1.99819 0.00107 0.00000 0.00992 0.00984 2.00803 A23 1.30785 0.00030 0.00000 -0.00506 -0.00476 1.30309 A24 2.04962 0.00081 0.00000 -0.02114 -0.02103 2.02859 A25 1.16156 -0.00433 0.00000 0.03278 0.03254 1.19410 A26 1.17308 -0.00514 0.00000 -0.01089 -0.01060 1.16248 D1 -3.02561 0.00198 0.00000 0.00940 0.00942 -3.01619 D2 0.60668 0.00008 0.00000 -0.02784 -0.02766 0.57902 D3 -0.11892 0.00154 0.00000 0.00332 0.00333 -0.11559 D4 -2.76982 -0.00036 0.00000 -0.03392 -0.03376 -2.80357 D5 -0.00195 0.00050 0.00000 -0.00893 -0.00880 -0.01076 D6 2.91067 -0.00038 0.00000 -0.00101 -0.00098 2.90969 D7 -2.91119 0.00104 0.00000 -0.00252 -0.00237 -2.91356 D8 0.00143 0.00017 0.00000 0.00540 0.00545 0.00688 D9 -1.79320 0.00321 0.00000 0.02684 0.02710 -1.76610 D10 1.80953 0.00180 0.00000 -0.00364 -0.00363 1.80591 D11 3.01122 -0.00186 0.00000 -0.01966 -0.01985 2.99137 D12 0.10014 -0.00093 0.00000 -0.02770 -0.02779 0.07235 D13 -0.61403 0.00042 0.00000 0.04925 0.04930 -0.56472 D14 2.75808 0.00135 0.00000 0.04121 0.04136 2.79944 D15 1.79816 -0.00457 0.00000 -0.04602 -0.04646 1.75170 D16 -1.80065 -0.00227 0.00000 0.01784 0.01785 -1.78280 D17 0.00735 0.00001 0.00000 -0.04967 -0.04967 -0.04232 D18 2.68489 -0.00047 0.00000 -0.03606 -0.03594 2.64894 D19 -1.34537 -0.00037 0.00000 -0.05220 -0.05226 -1.39763 D20 -2.66213 0.00007 0.00000 -0.04705 -0.04718 -2.70932 D21 0.01540 -0.00041 0.00000 -0.03344 -0.03345 -0.01805 D22 2.26833 -0.00031 0.00000 -0.04959 -0.04977 2.21855 D23 1.36269 0.00017 0.00000 -0.03942 -0.03957 1.32312 D24 -2.24296 -0.00032 0.00000 -0.02581 -0.02584 -2.26880 D25 0.00996 -0.00021 0.00000 -0.04195 -0.04216 -0.03220 D26 -2.17859 0.00049 0.00000 0.05423 0.05410 -2.12449 D27 -0.23512 -0.00027 0.00000 0.04485 0.04469 -0.19043 D28 2.03215 0.00112 0.00000 0.04889 0.04856 2.08071 D29 -2.04093 0.00085 0.00000 0.06122 0.06143 -1.97950 D30 2.16984 0.00072 0.00000 0.06847 0.06857 2.23841 D31 0.24797 -0.00055 0.00000 0.05752 0.05745 0.30542 Item Value Threshold Converged? Maximum Force 0.008676 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.142635 0.001800 NO RMS Displacement 0.037561 0.001200 NO Predicted change in Energy=-4.358433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181687 0.613175 0.381038 2 6 0 1.163651 0.362004 0.352919 3 6 0 0.174944 2.999860 0.362467 4 6 0 -0.671634 1.920683 0.379520 5 6 0 1.742481 1.332934 -1.532188 6 1 0 2.776222 1.108145 -1.350405 7 1 0 1.223143 0.602162 -2.117067 8 6 0 1.313746 2.637702 -1.518861 9 1 0 2.008732 3.423169 -1.287757 10 1 0 0.469079 2.937517 -2.104461 11 1 0 -0.218107 3.989955 0.222406 12 1 0 1.521145 -0.644675 0.238207 13 1 0 1.133453 2.967028 0.839291 14 1 0 1.850451 1.028066 0.837019 15 1 0 -1.716958 2.074378 0.184479 16 1 0 -0.868879 -0.187833 0.180529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368873 0.000000 3 C 2.413254 2.817076 0.000000 4 C 1.396291 2.407999 1.371717 0.000000 5 C 2.807296 2.198040 2.970780 3.134969 0.000000 6 H 3.462963 2.461387 3.644059 3.942153 1.073403 7 H 2.866043 2.482347 3.604964 3.400239 1.070431 8 C 3.153513 2.950405 2.228771 2.838961 1.373467 9 H 3.934321 3.574453 2.503040 3.495946 2.121254 10 H 3.464645 3.626902 2.485183 2.916392 2.126908 11 H 3.380701 3.884369 1.074428 2.124208 3.739287 12 H 2.121844 1.074413 3.887201 3.377767 2.663499 13 H 2.734999 2.650212 1.071065 2.136484 2.943653 14 H 2.123591 1.072234 2.630683 2.714218 2.391181 15 H 2.128569 3.355369 2.113643 1.074414 3.932481 16 H 1.074268 2.112633 3.359175 2.127051 3.473519 6 7 8 9 10 6 H 0.000000 7 H 1.804395 0.000000 8 C 2.122913 2.123554 0.000000 9 H 2.439734 3.043515 1.073952 0.000000 10 H 3.039426 2.454110 1.070644 1.809253 0.000000 11 H 4.443486 4.362050 2.684617 2.749664 2.644648 12 H 2.677926 2.681553 3.728847 4.371918 4.407611 13 H 3.308913 3.786910 2.387852 2.344890 3.017936 14 H 2.376613 3.049842 2.903300 3.205658 3.769151 15 H 4.845424 4.013568 3.521912 4.226994 3.280703 16 H 4.160538 3.206181 3.954166 4.845188 4.096233 11 12 13 14 15 11 H 0.000000 12 H 4.950257 0.000000 13 H 1.803785 3.681849 0.000000 14 H 3.664624 1.806954 2.067284 0.000000 15 H 2.432577 4.228646 3.057850 3.774517 0.000000 16 H 4.228378 2.433977 3.794266 3.050270 2.415958 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 -1.280238 0.720629 0.287236 2 6 0 -0.401988 1.404347 -0.509644 3 6 0 -0.458839 -1.412070 -0.487807 4 6 0 -1.304010 -0.675376 0.302493 5 6 0 1.526370 0.671522 0.249160 6 1 0 2.053055 1.227879 -0.502681 7 1 0 1.403236 1.185335 1.180104 8 6 0 1.533466 -0.701489 0.214486 9 1 0 2.034043 -1.210290 -0.587958 10 1 0 1.432801 -1.267798 1.117502 11 1 0 -0.395843 -2.477192 -0.361548 12 1 0 -0.317030 2.472033 -0.424831 13 1 0 -0.142042 -1.060295 -1.448574 14 1 0 -0.110193 1.006703 -1.461705 15 1 0 -1.846269 -1.168591 1.088024 16 1 0 -1.800328 1.246831 1.066126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4495873 3.6187080 2.3587912 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 227.5692912547 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= 5.70D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002246 -0.000496 0.004517 Ang= 0.58 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=4724168. 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) = -231.603053316 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.001010699 0.001528404 -0.000512590 2 6 0.000600759 -0.000797726 0.002191961 3 6 -0.001951879 -0.000718590 -0.001472992 4 6 0.002862698 0.001915207 0.001419693 5 6 0.001426066 -0.000974653 -0.001542468 6 1 0.000379749 0.000300021 0.001129668 7 1 -0.000676188 0.000182933 -0.000381028 8 6 -0.000269675 0.001247972 -0.000186181 9 1 -0.000116765 0.000031894 0.000121444 10 1 -0.000238819 -0.000635144 0.000117709 11 1 -0.000457655 -0.000207784 0.000463905 12 1 -0.000030587 0.000123705 -0.000555381 13 1 -0.000831841 -0.000922820 0.000275637 14 1 -0.000054314 -0.000975892 -0.001039678 15 1 0.000220919 0.000199988 -0.000328984 16 1 0.000148231 -0.000297514 0.000299285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862698 RMS 0.000960899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003336203 RMS 0.000708250 Search for a saddle point. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24527 0.00408 0.01608 0.01782 0.01948 Eigenvalues --- 0.02222 0.02532 0.02847 0.03082 0.03400 Eigenvalues --- 0.03806 0.04382 0.04698 0.05227 0.06007 Eigenvalues --- 0.06965 0.08607 0.09886 0.10235 0.11192 Eigenvalues --- 0.11272 0.12028 0.13082 0.14390 0.14894 Eigenvalues --- 0.16231 0.22759 0.27638 0.29562 0.29808 Eigenvalues --- 0.30295 0.30881 0.31660 0.39080 0.39543 Eigenvalues --- 0.40866 0.40906 0.41037 0.41173 0.46278 Eigenvalues --- 0.49752 0.84907 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.43405 -0.39514 -0.30304 0.27095 -0.25934 R2 D2 R6 R1 D13 1 -0.21232 0.19354 0.18981 0.18556 -0.18437 RFO step: Lambda0=1.495209872D-05 Lambda=-2.58765664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02709335 RMS(Int)= 0.00040996 Iteration 2 RMS(Cart)= 0.00051879 RMS(Int)= 0.00009269 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00009269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58679 0.00086 0.00000 0.00257 0.00257 2.58937 R2 2.63861 0.00001 0.00000 -0.00463 -0.00460 2.63400 R3 2.03007 0.00007 0.00000 0.00014 0.00014 2.03022 R4 2.03035 -0.00007 0.00000 -0.00015 -0.00015 2.03020 R5 2.02623 -0.00107 0.00000 -0.00042 -0.00044 2.02579 R6 2.59217 -0.00334 0.00000 -0.00212 -0.00210 2.59007 R7 2.03037 -0.00008 0.00000 -0.00015 -0.00015 2.03022 R8 2.02402 -0.00034 0.00000 0.00070 0.00071 2.02472 R9 2.03035 -0.00013 0.00000 -0.00015 -0.00015 2.03020 R10 2.02844 0.00049 0.00000 0.00079 0.00079 2.02923 R11 2.02282 0.00041 0.00000 0.00064 0.00064 2.02347 R12 2.59548 0.00110 0.00000 0.00510 0.00508 2.60056 R13 4.51868 0.00054 0.00000 -0.00102 -0.00101 4.51767 R14 2.02948 -0.00003 0.00000 -0.00029 -0.00029 2.02919 R15 2.02322 -0.00005 0.00000 0.00011 0.00011 2.02333 R16 4.51239 0.00028 0.00000 0.00285 0.00283 4.51522 A1 2.11374 0.00097 0.00000 0.00241 0.00232 2.11606 A2 2.08064 -0.00076 0.00000 -0.00307 -0.00306 2.07758 A3 2.06412 -0.00017 0.00000 0.00292 0.00293 2.06705 A4 2.09570 0.00039 0.00000 -0.00137 -0.00134 2.09436 A5 2.10164 -0.00076 0.00000 0.00688 0.00680 2.10844 A6 2.00106 0.00049 0.00000 -0.00108 -0.00110 1.99996 A7 2.09535 -0.00002 0.00000 -0.00024 -0.00034 2.09502 A8 2.12076 -0.00122 0.00000 -0.01265 -0.01275 2.10802 A9 1.99727 0.00087 0.00000 0.00297 0.00279 2.00006 A10 2.11784 0.00140 0.00000 -0.00240 -0.00247 2.11537 A11 2.06638 -0.00048 0.00000 0.00091 0.00092 2.06730 A12 2.07791 -0.00093 0.00000 0.00016 0.00018 2.07809 A13 2.00073 0.00066 0.00000 0.00808 0.00797 2.00869 A14 2.09200 0.00047 0.00000 -0.00235 -0.00227 2.08972 A15 1.33051 -0.00059 0.00000 -0.01751 -0.01741 1.31310 A16 2.09716 -0.00102 0.00000 -0.00106 -0.00102 2.09614 A17 2.06717 0.00034 0.00000 -0.01247 -0.01234 2.05483 A18 1.69673 0.00030 0.00000 0.01704 0.01679 1.71352 A19 2.08849 0.00030 0.00000 0.00107 0.00111 2.08960 A20 2.10248 -0.00061 0.00000 -0.00632 -0.00624 2.09624 A21 1.73571 0.00061 0.00000 -0.01859 -0.01885 1.71687 A22 2.00803 0.00030 0.00000 0.00078 0.00064 2.00866 A23 1.30309 -0.00026 0.00000 0.01122 0.01134 1.31443 A24 2.02859 -0.00017 0.00000 0.02151 0.02158 2.05017 A25 1.19410 0.00139 0.00000 -0.01907 -0.01903 1.17506 A26 1.16248 0.00192 0.00000 0.01099 0.01117 1.17366 D1 -3.01619 0.00029 0.00000 0.00799 0.00809 -3.00810 D2 0.57902 -0.00015 0.00000 -0.00293 -0.00282 0.57620 D3 -0.11559 0.00044 0.00000 0.01921 0.01924 -0.09636 D4 -2.80357 0.00001 0.00000 0.00829 0.00833 -2.79525 D5 -0.01076 0.00006 0.00000 0.01172 0.01175 0.00100 D6 2.90969 -0.00014 0.00000 0.00485 0.00480 2.91449 D7 -2.91356 -0.00001 0.00000 0.00141 0.00147 -2.91209 D8 0.00688 -0.00021 0.00000 -0.00547 -0.00547 0.00141 D9 -1.76610 0.00031 0.00000 0.00318 0.00331 -1.76279 D10 1.80591 -0.00010 0.00000 -0.00697 -0.00684 1.79907 D11 2.99137 0.00036 0.00000 0.01361 0.01347 3.00484 D12 0.07235 0.00050 0.00000 0.02043 0.02037 0.09273 D13 -0.56472 -0.00048 0.00000 -0.01377 -0.01383 -0.57855 D14 2.79944 -0.00034 0.00000 -0.00694 -0.00693 2.79251 D15 1.75170 0.00063 0.00000 0.01277 0.01257 1.76427 D16 -1.78280 -0.00033 0.00000 -0.01363 -0.01378 -1.79658 D17 -0.04232 0.00034 0.00000 0.04250 0.04250 0.00018 D18 2.64894 0.00039 0.00000 0.03142 0.03148 2.68043 D19 -1.39763 0.00029 0.00000 0.03969 0.03975 -1.35788 D20 -2.70932 -0.00010 0.00000 0.02919 0.02912 -2.68020 D21 -0.01805 -0.00006 0.00000 0.01811 0.01810 0.00005 D22 2.21855 -0.00015 0.00000 0.02638 0.02637 2.24492 D23 1.32312 -0.00016 0.00000 0.03183 0.03174 1.35486 D24 -2.26880 -0.00011 0.00000 0.02075 0.02072 -2.24808 D25 -0.03220 -0.00021 0.00000 0.02902 0.02900 -0.00320 D26 -2.12449 -0.00084 0.00000 -0.05187 -0.05204 -2.17653 D27 -0.19043 -0.00040 0.00000 -0.05048 -0.05040 -0.24083 D28 2.08071 -0.00126 0.00000 -0.04573 -0.04582 2.03489 D29 -1.97950 0.00002 0.00000 -0.04852 -0.04838 -2.02788 D30 2.23841 -0.00015 0.00000 -0.05421 -0.05405 2.18437 D31 0.30542 -0.00039 0.00000 -0.05754 -0.05771 0.24771 Item Value Threshold Converged? Maximum Force 0.003336 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.086361 0.001800 NO RMS Displacement 0.027115 0.001200 NO Predicted change in Energy=-1.257963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189746 0.619084 0.378353 2 6 0 1.154104 0.352681 0.353090 3 6 0 0.190718 2.997231 0.356992 4 6 0 -0.667205 1.928609 0.380873 5 6 0 1.760080 1.341325 -1.527674 6 1 0 2.795517 1.147956 -1.318928 7 1 0 1.268844 0.595111 -2.117932 8 6 0 1.293243 2.635871 -1.523736 9 1 0 1.967473 3.444368 -1.312096 10 1 0 0.437703 2.900052 -2.110816 11 1 0 -0.193625 3.992728 0.232532 12 1 0 1.499282 -0.656939 0.227740 13 1 0 1.145221 2.944993 0.840908 14 1 0 1.852483 1.005963 0.837529 15 1 0 -1.711212 2.093047 0.187999 16 1 0 -0.883098 -0.177811 0.182301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370234 0.000000 3 C 2.408484 2.814565 0.000000 4 C 1.393854 2.408628 1.370604 0.000000 5 C 2.820707 2.209502 2.959204 3.143114 0.000000 6 H 3.474516 2.474337 3.607424 3.935630 1.073823 7 H 2.891280 2.485536 3.613556 3.430820 1.070772 8 C 3.143982 2.958850 2.209814 2.823315 1.376155 9 H 3.936170 3.604573 2.478436 3.479252 2.124212 10 H 3.434017 3.615684 2.482040 2.893620 2.125645 11 H 3.376796 3.883407 1.074348 2.122939 3.734331 12 H 2.122201 1.074334 3.883556 3.376711 2.672555 13 H 2.721387 2.637827 1.071438 2.128276 2.925745 14 H 2.128665 1.072003 2.637712 2.721881 2.390646 15 H 2.126890 3.356511 2.112688 1.074333 3.944425 16 H 1.074344 2.112056 3.356262 2.126746 3.495451 6 7 8 9 10 6 H 0.000000 7 H 1.809634 0.000000 8 C 2.124304 2.125645 0.000000 9 H 2.441150 3.042321 1.073799 0.000000 10 H 3.042403 2.450225 1.070702 1.809538 0.000000 11 H 4.408483 4.382613 2.671387 2.712364 2.661540 12 H 2.707407 2.668878 3.735334 4.405794 4.387253 13 H 3.258483 3.780472 2.389353 2.358156 3.035668 14 H 2.357919 3.040425 2.923170 3.252681 3.779142 15 H 4.845063 4.054857 3.500206 4.196317 3.248638 16 H 4.188502 3.243352 3.945101 4.845529 4.059082 11 12 13 14 15 11 H 0.000000 12 H 4.948268 0.000000 13 H 1.805652 3.670865 0.000000 14 H 3.670605 1.806055 2.063994 0.000000 15 H 2.431840 4.227443 3.051445 3.782005 0.000000 16 H 4.227445 2.430506 3.781501 3.051892 2.417148 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 -1.291863 0.696709 0.294421 2 6 0 -0.429049 1.406723 -0.498658 3 6 0 -0.428347 -1.407841 -0.496784 4 6 0 -1.292201 -0.697145 0.295191 5 6 0 1.528171 0.688798 0.233305 6 1 0 2.038106 1.224221 -0.545402 7 1 0 1.417822 1.223198 1.154604 8 6 0 1.530337 -0.687351 0.229665 9 1 0 2.042111 -1.216917 -0.551802 10 1 0 1.421649 -1.227015 1.148008 11 1 0 -0.355711 -2.474499 -0.391009 12 1 0 -0.359002 2.473767 -0.395196 13 1 0 -0.128548 -1.033279 -1.454805 14 1 0 -0.128101 1.030714 -1.456383 15 1 0 -1.826111 -1.208346 1.074810 16 1 0 -1.824505 1.208802 1.074336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4541499 3.6227618 2.3609859 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 227.6417028775 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= 5.66D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.001639 -0.000039 -0.006627 Ang= -0.78 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) = -231.603181613 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.000284137 -0.000054232 0.000475243 2 6 0.000607281 -0.000287121 -0.000102343 3 6 -0.000141213 0.000440528 -0.000213787 4 6 0.000451584 0.000545896 0.000345707 5 6 0.000188146 -0.000142434 0.000467339 6 1 0.000024684 0.000072877 -0.000002070 7 1 -0.000133505 0.000155247 -0.000050693 8 6 -0.000167942 0.000080988 0.000391749 9 1 0.000010613 -0.000011487 0.000179123 10 1 0.000049225 -0.000218671 -0.000230683 11 1 -0.000121678 -0.000084370 -0.000026080 12 1 -0.000067215 0.000007014 -0.000166317 13 1 -0.000480170 0.000146838 -0.000361849 14 1 -0.000572316 -0.000671919 -0.000544601 15 1 0.000035207 0.000066528 -0.000151094 16 1 0.000033161 -0.000045681 -0.000009644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671919 RMS 0.000283071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000822610 RMS 0.000322459 Search for a saddle point. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24270 0.00435 0.01524 0.01822 0.02068 Eigenvalues --- 0.02211 0.02483 0.02930 0.03081 0.03462 Eigenvalues --- 0.03797 0.04396 0.04669 0.05173 0.05967 Eigenvalues --- 0.07011 0.08548 0.09814 0.10304 0.11172 Eigenvalues --- 0.11292 0.11989 0.13071 0.14381 0.14876 Eigenvalues --- 0.16234 0.22778 0.27717 0.29563 0.29812 Eigenvalues --- 0.30292 0.30933 0.31780 0.39111 0.39541 Eigenvalues --- 0.40867 0.40907 0.41037 0.41172 0.46694 Eigenvalues --- 0.50466 0.84885 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.43184 -0.39788 -0.30942 0.27089 -0.25415 R2 D2 R1 D13 R6 1 -0.21368 0.19495 0.18772 -0.18614 0.18610 RFO step: Lambda0=4.746799342D-09 Lambda=-1.82388538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519987 RMS(Int)= 0.00001425 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58937 0.00007 0.00000 0.00035 0.00036 2.58972 R2 2.63400 0.00082 0.00000 0.00100 0.00100 2.63501 R3 2.03022 0.00001 0.00000 0.00006 0.00006 2.03028 R4 2.03020 -0.00001 0.00000 -0.00017 -0.00017 2.03003 R5 2.02579 -0.00070 0.00000 -0.00214 -0.00214 2.02365 R6 2.59007 -0.00032 0.00000 -0.00090 -0.00090 2.58917 R7 2.03022 -0.00003 0.00000 -0.00007 -0.00007 2.03015 R8 2.02472 -0.00042 0.00000 -0.00057 -0.00057 2.02415 R9 2.03020 0.00000 0.00000 0.00007 0.00007 2.03027 R10 2.02923 0.00001 0.00000 -0.00013 -0.00013 2.02910 R11 2.02347 -0.00002 0.00000 -0.00026 -0.00026 2.02321 R12 2.60056 0.00021 0.00000 -0.00133 -0.00133 2.59922 R13 4.51767 -0.00038 0.00000 -0.00302 -0.00302 4.51465 R14 2.02919 0.00003 0.00000 0.00002 0.00002 2.02921 R15 2.02333 0.00003 0.00000 0.00010 0.00010 2.02344 R16 4.51522 -0.00028 0.00000 -0.00523 -0.00523 4.50999 A1 2.11606 0.00067 0.00000 -0.00005 -0.00005 2.11601 A2 2.07758 -0.00038 0.00000 0.00038 0.00038 2.07796 A3 2.06705 -0.00034 0.00000 -0.00064 -0.00064 2.06641 A4 2.09436 0.00024 0.00000 0.00109 0.00109 2.09545 A5 2.10844 -0.00055 0.00000 -0.00236 -0.00236 2.10608 A6 1.99996 0.00025 0.00000 0.00093 0.00093 2.00088 A7 2.09502 0.00012 0.00000 -0.00070 -0.00069 2.09432 A8 2.10802 -0.00042 0.00000 0.00103 0.00103 2.10904 A9 2.00006 0.00024 0.00000 0.00030 0.00030 2.00036 A10 2.11537 0.00077 0.00000 0.00133 0.00133 2.11670 A11 2.06730 -0.00037 0.00000 -0.00085 -0.00085 2.06645 A12 2.07809 -0.00045 0.00000 -0.00093 -0.00093 2.07715 A13 2.00869 0.00017 0.00000 -0.00012 -0.00013 2.00856 A14 2.08972 0.00021 0.00000 0.00045 0.00045 2.09018 A15 1.31310 -0.00021 0.00000 -0.00309 -0.00308 1.31001 A16 2.09614 -0.00045 0.00000 0.00088 0.00089 2.09703 A17 2.05483 -0.00017 0.00000 -0.00444 -0.00444 2.05039 A18 1.71352 0.00063 0.00000 0.00419 0.00417 1.71770 A19 2.08960 0.00022 0.00000 0.00035 0.00035 2.08995 A20 2.09624 -0.00049 0.00000 -0.00180 -0.00180 2.09444 A21 1.71687 0.00064 0.00000 -0.00215 -0.00217 1.71470 A22 2.00866 0.00019 0.00000 0.00108 0.00108 2.00975 A23 1.31443 -0.00035 0.00000 -0.00211 -0.00211 1.31232 A24 2.05017 -0.00004 0.00000 0.00546 0.00547 2.05564 A25 1.17506 0.00037 0.00000 0.00056 0.00056 1.17563 A26 1.17366 0.00040 0.00000 0.00105 0.00105 1.17470 D1 -3.00810 0.00039 0.00000 0.00339 0.00339 -3.00471 D2 0.57620 0.00048 0.00000 0.00405 0.00405 0.58025 D3 -0.09636 0.00010 0.00000 0.00174 0.00174 -0.09462 D4 -2.79525 0.00019 0.00000 0.00240 0.00240 -2.79285 D5 0.00100 -0.00004 0.00000 -0.00045 -0.00045 0.00055 D6 2.91449 -0.00033 0.00000 -0.00287 -0.00287 2.91163 D7 -2.91209 0.00026 0.00000 0.00106 0.00106 -2.91103 D8 0.00141 -0.00003 0.00000 -0.00136 -0.00136 0.00005 D9 -1.76279 0.00026 0.00000 -0.00199 -0.00198 -1.76477 D10 1.79907 0.00033 0.00000 -0.00145 -0.00145 1.79762 D11 3.00484 -0.00030 0.00000 -0.00021 -0.00021 3.00463 D12 0.09273 -0.00003 0.00000 0.00221 0.00221 0.09494 D13 -0.57855 -0.00041 0.00000 0.00153 0.00153 -0.57703 D14 2.79251 -0.00014 0.00000 0.00395 0.00395 2.79646 D15 1.76427 -0.00031 0.00000 -0.00140 -0.00140 1.76287 D16 -1.79658 -0.00043 0.00000 0.00000 0.00000 -1.79659 D17 0.00018 -0.00006 0.00000 0.00498 0.00498 0.00516 D18 2.68043 -0.00020 0.00000 0.00437 0.00437 2.68480 D19 -1.35788 -0.00001 0.00000 0.00860 0.00860 -1.34928 D20 -2.68020 0.00007 0.00000 0.00203 0.00203 -2.67817 D21 0.00005 -0.00006 0.00000 0.00142 0.00142 0.00147 D22 2.24492 0.00012 0.00000 0.00565 0.00565 2.25057 D23 1.35486 0.00006 0.00000 0.00375 0.00375 1.35861 D24 -2.24808 -0.00008 0.00000 0.00314 0.00314 -2.24494 D25 -0.00320 0.00010 0.00000 0.00736 0.00737 0.00417 D26 -2.17653 -0.00021 0.00000 -0.00684 -0.00685 -2.18338 D27 -0.24083 -0.00010 0.00000 -0.00804 -0.00803 -0.24887 D28 2.03489 -0.00029 0.00000 -0.00632 -0.00632 2.02856 D29 -2.02788 0.00021 0.00000 -0.00564 -0.00563 -2.03351 D30 2.18437 0.00013 0.00000 -0.00642 -0.00642 2.17795 D31 0.24771 0.00008 0.00000 -0.00624 -0.00623 0.24148 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.016217 0.001800 NO RMS Displacement 0.005196 0.001200 NO Predicted change in Energy=-9.132529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190662 0.619278 0.379023 2 6 0 1.152745 0.349987 0.350783 3 6 0 0.193028 2.997864 0.357273 4 6 0 -0.665454 1.930335 0.382546 5 6 0 1.762811 1.343408 -1.525685 6 1 0 2.797946 1.154724 -1.311583 7 1 0 1.277425 0.593578 -2.115955 8 6 0 1.289787 2.634961 -1.524303 9 1 0 1.959600 3.447427 -1.313777 10 1 0 0.433435 2.892161 -2.113395 11 1 0 -0.191361 3.993378 0.233423 12 1 0 1.496597 -0.659515 0.221646 13 1 0 1.148878 2.945310 0.837816 14 1 0 1.850608 1.000626 0.837013 15 1 0 -1.709174 2.096329 0.189234 16 1 0 -0.886428 -0.175581 0.183077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370423 0.000000 3 C 2.409433 2.816444 0.000000 4 C 1.394386 2.409223 1.370127 0.000000 5 C 2.822824 2.209117 2.957529 3.143612 0.000000 6 H 3.475144 2.473408 3.601089 3.932783 1.073753 7 H 2.894970 2.481870 3.615711 3.435725 1.070636 8 C 3.142827 2.959026 2.207920 2.820557 1.375450 9 H 3.935432 3.607757 2.472912 3.474189 2.123800 10 H 3.430400 3.612787 2.484587 2.891779 2.123977 11 H 3.377240 3.885189 1.074309 2.122062 3.733040 12 H 2.122950 1.074245 3.885114 3.377524 2.671280 13 H 2.723103 2.640629 1.071136 2.128203 2.920470 14 H 2.126491 1.070870 2.639447 2.720563 2.389049 15 H 2.126871 3.356545 2.111723 1.074372 3.944935 16 H 1.074377 2.112481 3.356535 2.126852 3.499381 6 7 8 9 10 6 H 0.000000 7 H 1.809387 0.000000 8 C 2.123887 2.125429 0.000000 9 H 2.441171 3.041925 1.073812 0.000000 10 H 3.041793 2.448634 1.070757 1.810219 0.000000 11 H 4.402380 4.385835 2.669962 2.705277 2.666571 12 H 2.708461 2.661325 3.734257 4.408953 4.381453 13 H 3.247390 3.777821 2.386584 2.353454 3.037159 14 H 2.353223 3.035498 2.925985 3.259542 3.780370 15 H 4.842850 4.061026 3.495726 4.188605 3.244413 16 H 4.192652 3.249526 3.943376 4.844238 4.053007 11 12 13 14 15 11 H 0.000000 12 H 4.949621 0.000000 13 H 1.805541 3.673600 0.000000 14 H 3.672944 1.805566 2.067419 0.000000 15 H 2.429918 4.227610 3.051211 3.780506 0.000000 16 H 4.226804 2.431972 3.783004 3.049994 2.416304 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 -1.293562 0.695150 0.294377 2 6 0 -0.430338 1.408262 -0.495796 3 6 0 -0.425410 -1.408177 -0.497897 4 6 0 -1.291066 -0.699233 0.292854 5 6 0 1.528515 0.689389 0.229682 6 1 0 2.035246 1.220487 -0.553966 7 1 0 1.420665 1.229432 1.147824 8 6 0 1.528827 -0.686056 0.233135 9 1 0 2.039925 -1.220665 -0.545354 10 1 0 1.419695 -1.219191 1.155294 11 1 0 -0.352206 -2.474758 -0.392129 12 1 0 -0.359572 2.474857 -0.389162 13 1 0 -0.122740 -1.032921 -1.454405 14 1 0 -0.131213 1.034481 -1.453698 15 1 0 -1.823651 -1.212014 1.072395 16 1 0 -1.827949 1.204285 1.075080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4534861 3.6256439 2.3608817 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 227.6701476891 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= 5.66D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000117 -0.000478 Ang= -0.06 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) = -231.603191849 A.U. after 10 cycles NFock= 10 Conv=0.74D-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 0.000286726 0.000154906 0.000188676 2 6 -0.000239570 -0.000343959 -0.000066884 3 6 -0.000080101 0.000576488 -0.000346643 4 6 0.000201838 -0.000209409 0.000337284 5 6 0.000401611 -0.000835786 0.000633714 6 1 0.000108347 0.000102008 -0.000105637 7 1 -0.000173766 0.000178283 -0.000224683 8 6 -0.000215557 0.000559680 0.000154477 9 1 -0.000011151 -0.000013627 0.000022923 10 1 0.000037638 -0.000002516 -0.000099464 11 1 -0.000067553 -0.000026859 -0.000041476 12 1 -0.000113423 -0.000050121 -0.000077464 13 1 -0.000361884 0.000106005 -0.000096765 14 1 0.000165008 -0.000199761 -0.000218878 15 1 0.000003401 0.000034414 0.000005229 16 1 0.000058435 -0.000029744 -0.000064408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835786 RMS 0.000253591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782960 RMS 0.000252221 Search for a saddle point. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.24011 0.00064 0.01489 0.01910 0.02071 Eigenvalues --- 0.02210 0.02520 0.02884 0.03240 0.03621 Eigenvalues --- 0.03849 0.04380 0.04668 0.05175 0.05962 Eigenvalues --- 0.07059 0.08491 0.09783 0.10307 0.11138 Eigenvalues --- 0.11296 0.11982 0.13048 0.14380 0.14900 Eigenvalues --- 0.16228 0.22794 0.27676 0.29563 0.29820 Eigenvalues --- 0.30287 0.30992 0.31873 0.39115 0.39411 Eigenvalues --- 0.40867 0.40908 0.41034 0.41172 0.46957 Eigenvalues --- 0.50867 0.83047 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.43188 -0.39742 -0.31661 0.26937 -0.25911 R2 D2 R1 D13 R6 1 -0.21542 0.19763 0.19035 -0.18433 0.18250 RFO step: Lambda0=3.903747171D-08 Lambda=-9.94206709D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05442661 RMS(Int)= 0.00159757 Iteration 2 RMS(Cart)= 0.00211926 RMS(Int)= 0.00037105 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00037104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58972 -0.00012 0.00000 -0.01261 -0.01238 2.57735 R2 2.63501 0.00035 0.00000 -0.00204 -0.00200 2.63301 R3 2.03028 0.00000 0.00000 0.00049 0.00049 2.03077 R4 2.03003 0.00002 0.00000 0.00115 0.00115 2.03118 R5 2.02365 0.00005 0.00000 0.00590 0.00622 2.02987 R6 2.58917 0.00019 0.00000 0.00170 0.00152 2.59068 R7 2.03015 0.00000 0.00000 -0.00086 -0.00086 2.02929 R8 2.02415 -0.00012 0.00000 -0.00539 -0.00572 2.01843 R9 2.03027 0.00000 0.00000 0.00044 0.00044 2.03070 R10 2.02910 0.00007 0.00000 0.00151 0.00151 2.03061 R11 2.02321 0.00008 0.00000 0.00231 0.00231 2.02552 R12 2.59922 0.00078 0.00000 0.00770 0.00764 2.60686 R13 4.51465 -0.00018 0.00000 -0.01282 -0.01307 4.50157 R14 2.02921 -0.00001 0.00000 -0.00106 -0.00106 2.02815 R15 2.02344 0.00002 0.00000 0.00031 0.00031 2.02375 R16 4.50999 -0.00015 0.00000 -0.04477 -0.04452 4.46547 A1 2.11601 0.00065 0.00000 0.02187 0.02175 2.13776 A2 2.07796 -0.00038 0.00000 -0.01304 -0.01297 2.06498 A3 2.06641 -0.00029 0.00000 -0.00909 -0.00907 2.05734 A4 2.09545 0.00001 0.00000 -0.01836 -0.01874 2.07671 A5 2.10608 -0.00023 0.00000 0.03875 0.03913 2.14521 A6 2.00088 0.00019 0.00000 -0.00600 -0.00660 1.99429 A7 2.09432 0.00018 0.00000 0.00844 0.00892 2.10324 A8 2.10904 -0.00049 0.00000 -0.01925 -0.02018 2.08886 A9 2.00036 0.00023 0.00000 0.01358 0.01397 2.01433 A10 2.11670 0.00061 0.00000 -0.00042 -0.00104 2.11566 A11 2.06645 -0.00030 0.00000 -0.00499 -0.00480 2.06165 A12 2.07715 -0.00033 0.00000 0.00159 0.00181 2.07897 A13 2.00856 0.00019 0.00000 0.01871 0.01843 2.02699 A14 2.09018 0.00022 0.00000 -0.00998 -0.00980 2.08038 A15 1.31001 -0.00012 0.00000 -0.02989 -0.02885 1.28116 A16 2.09703 -0.00051 0.00000 -0.01387 -0.01374 2.08330 A17 2.05039 0.00007 0.00000 -0.01030 -0.01014 2.04025 A18 1.71770 0.00040 0.00000 0.04617 0.04529 1.76299 A19 2.08995 0.00019 0.00000 0.00784 0.00811 2.09806 A20 2.09444 -0.00027 0.00000 0.00546 0.00539 2.09984 A21 1.71470 0.00045 0.00000 -0.02370 -0.02425 1.69044 A22 2.00975 0.00004 0.00000 -0.01301 -0.01310 1.99665 A23 1.31232 -0.00013 0.00000 0.00942 0.00950 1.32182 A24 2.05564 -0.00016 0.00000 0.01622 0.01684 2.07247 A25 1.17563 0.00037 0.00000 0.00316 0.00399 1.17962 A26 1.17470 0.00044 0.00000 0.02726 0.02696 1.20166 D1 -3.00471 0.00020 0.00000 0.02623 0.02666 -2.97805 D2 0.58025 0.00024 0.00000 -0.00963 -0.00933 0.57093 D3 -0.09462 0.00005 0.00000 0.02366 0.02382 -0.07080 D4 -2.79285 0.00009 0.00000 -0.01220 -0.01217 -2.80501 D5 0.00055 0.00001 0.00000 0.03494 0.03481 0.03536 D6 2.91163 -0.00015 0.00000 0.01617 0.01596 2.92759 D7 -2.91103 0.00018 0.00000 0.03804 0.03817 -2.87286 D8 0.00005 0.00001 0.00000 0.01926 0.01932 0.01937 D9 -1.76477 0.00015 0.00000 0.00851 0.00952 -1.75524 D10 1.79762 0.00022 0.00000 -0.02175 -0.02130 1.77631 D11 3.00463 -0.00019 0.00000 -0.01301 -0.01313 2.99150 D12 0.09494 -0.00003 0.00000 0.00673 0.00676 0.10169 D13 -0.57703 -0.00033 0.00000 -0.00233 -0.00260 -0.57963 D14 2.79646 -0.00018 0.00000 0.01740 0.01728 2.81374 D15 1.76287 -0.00012 0.00000 -0.00530 -0.00546 1.75741 D16 -1.79659 -0.00026 0.00000 0.00417 0.00390 -1.79269 D17 0.00516 -0.00007 0.00000 0.05807 0.05815 0.06331 D18 2.68480 -0.00017 0.00000 0.05543 0.05575 2.74055 D19 -1.34928 -0.00018 0.00000 0.06015 0.06074 -1.28855 D20 -2.67817 0.00012 0.00000 0.06597 0.06570 -2.61247 D21 0.00147 0.00002 0.00000 0.06333 0.06330 0.06477 D22 2.25057 0.00002 0.00000 0.06805 0.06828 2.31885 D23 1.35861 0.00002 0.00000 0.04890 0.04900 1.40761 D24 -2.24494 -0.00008 0.00000 0.04626 0.04660 -2.19834 D25 0.00417 -0.00009 0.00000 0.05098 0.05158 0.05575 D26 -2.18338 -0.00025 0.00000 -0.13978 -0.14014 -2.32352 D27 -0.24887 -0.00010 0.00000 -0.13133 -0.13101 -0.37988 D28 2.02856 -0.00039 0.00000 -0.11846 -0.11833 1.91023 D29 -2.03351 0.00026 0.00000 -0.08234 -0.08172 -2.11523 D30 2.17795 0.00016 0.00000 -0.09591 -0.09557 2.08237 D31 0.24148 0.00017 0.00000 -0.08421 -0.08394 0.15754 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.183728 0.001800 NO RMS Displacement 0.053922 0.001200 NO Predicted change in Energy=-5.307991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196445 0.634084 0.383199 2 6 0 1.132176 0.327182 0.356155 3 6 0 0.206054 3.008507 0.351743 4 6 0 -0.660828 1.947618 0.401546 5 6 0 1.802242 1.353865 -1.509007 6 1 0 2.838865 1.231940 -1.253649 7 1 0 1.374650 0.588491 -2.125648 8 6 0 1.259035 2.621727 -1.530198 9 1 0 1.880194 3.478425 -1.351054 10 1 0 0.382447 2.824541 -2.111001 11 1 0 -0.163527 4.009137 0.228012 12 1 0 1.427900 -0.692744 0.190006 13 1 0 1.167029 2.928329 0.811044 14 1 0 1.880623 0.931530 0.834075 15 1 0 -1.706393 2.117810 0.220991 16 1 0 -0.904241 -0.146176 0.170922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363874 0.000000 3 C 2.408501 2.836763 0.000000 4 C 1.393327 2.417175 1.370931 0.000000 5 C 2.844869 2.232016 2.957710 3.173243 0.000000 6 H 3.499973 2.514527 3.558816 3.936968 1.074551 7 H 2.960529 2.507274 3.655074 3.518112 1.071858 8 C 3.119332 2.973105 2.190906 2.805696 1.379492 9 H 3.925600 3.661205 2.433739 3.445543 2.131849 10 H 3.369606 3.589672 2.475897 2.858375 2.130986 11 H 3.378779 3.905388 1.073853 2.127742 3.732553 12 H 2.106250 1.074852 3.901067 3.373284 2.686147 13 H 2.702900 2.640853 1.068109 2.114366 2.874903 14 H 2.146153 1.074159 2.711210 2.771009 2.382130 15 H 2.123134 3.358882 2.113739 1.074602 3.985853 16 H 1.074637 2.098898 3.349251 2.120474 3.520985 6 7 8 9 10 6 H 0.000000 7 H 1.821630 0.000000 8 C 2.122228 2.121786 0.000000 9 H 2.444429 3.034351 1.073248 0.000000 10 H 3.050478 2.446344 1.070921 1.802312 0.000000 11 H 4.350000 4.427926 2.653279 2.636645 2.678122 12 H 2.789152 2.647008 3.738092 4.469685 4.331154 13 H 3.152100 3.760600 2.363024 2.342195 3.027323 14 H 2.316693 3.022193 2.972024 3.355811 3.808082 15 H 4.859907 4.163935 3.480568 4.145624 3.209502 16 H 4.235499 3.317728 3.903186 4.817387 3.960795 11 12 13 14 15 11 H 0.000000 12 H 4.964048 0.000000 13 H 1.810649 3.683193 0.000000 14 H 3.743999 1.805007 2.120602 0.000000 15 H 2.440820 4.209984 3.043296 3.827508 0.000000 16 H 4.221202 2.395409 3.761981 3.058871 2.402413 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 -1.287509 0.693522 0.296617 2 6 0 -0.436205 1.430938 -0.472570 3 6 0 -0.422623 -1.405577 -0.507521 4 6 0 -1.302320 -0.699502 0.271609 5 6 0 1.555544 0.677599 0.196244 6 1 0 2.056857 1.144310 -0.631720 7 1 0 1.506748 1.249140 1.101694 8 6 0 1.503359 -0.699344 0.261829 9 1 0 2.008363 -1.294591 -0.474727 10 1 0 1.355453 -1.190462 1.201934 11 1 0 -0.349535 -2.473089 -0.416775 12 1 0 -0.363968 2.489594 -0.301286 13 1 0 -0.103834 -1.002251 -1.443768 14 1 0 -0.111290 1.118335 -1.447520 15 1 0 -1.849864 -1.214127 1.039807 16 1 0 -1.810397 1.187325 1.095110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4358851 3.6268066 2.3482416 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 227.4860736140 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002253 0.000511 0.003911 Ang= -0.52 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=4724153. 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) = -231.602526671 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.004019427 -0.000248825 0.001780469 2 6 0.007294672 -0.002271367 -0.002480457 3 6 -0.001278602 -0.003801953 0.001406075 4 6 -0.000180105 0.002635903 -0.002201973 5 6 -0.003497282 0.006535322 -0.001774157 6 1 -0.000766609 -0.001237200 -0.000995895 7 1 0.000683082 -0.001093309 0.002441101 8 6 0.001866915 -0.001311428 -0.001284979 9 1 0.001161250 -0.000407816 0.000881995 10 1 0.000461747 -0.001314863 -0.001272525 11 1 -0.000064105 -0.000000866 0.000515771 12 1 0.000944079 0.000256576 0.000688233 13 1 0.001844290 0.002077453 0.001448978 14 1 -0.004298266 0.000061894 0.000226813 15 1 0.000127531 0.000242759 -0.000064043 16 1 -0.000279171 -0.000122279 0.000684595 ------------------------------------------------------------------- Cartesian Forces: Max 0.007294672 RMS 0.002170000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004504431 RMS 0.001240787 Search for a saddle point. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.23851 0.00480 0.01654 0.01810 0.02018 Eigenvalues --- 0.02243 0.02308 0.02663 0.03353 0.03472 Eigenvalues --- 0.03693 0.04210 0.04820 0.05351 0.06920 Eigenvalues --- 0.07386 0.08512 0.09648 0.10353 0.11075 Eigenvalues --- 0.11317 0.12066 0.13007 0.14302 0.15092 Eigenvalues --- 0.16204 0.22831 0.27772 0.29564 0.29829 Eigenvalues --- 0.30312 0.31047 0.32177 0.39150 0.39473 Eigenvalues --- 0.40867 0.40910 0.41031 0.41177 0.47222 Eigenvalues --- 0.51023 0.78364 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.42359 -0.41671 -0.31174 0.27030 -0.25058 R2 R1 D2 D13 R6 1 -0.21642 0.19418 0.18906 -0.18807 0.17964 RFO step: Lambda0=1.915637471D-05 Lambda=-1.25461805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04054010 RMS(Int)= 0.00092425 Iteration 2 RMS(Cart)= 0.00123570 RMS(Int)= 0.00020373 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00020373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57735 0.00424 0.00000 0.01171 0.01182 2.58917 R2 2.63301 0.00125 0.00000 0.00163 0.00167 2.63467 R3 2.03077 0.00014 0.00000 -0.00033 -0.00033 2.03044 R4 2.03118 -0.00009 0.00000 -0.00093 -0.00093 2.03024 R5 2.02987 -0.00220 0.00000 -0.00657 -0.00642 2.02344 R6 2.59068 -0.00101 0.00000 -0.00186 -0.00193 2.58875 R7 2.02929 -0.00004 0.00000 0.00068 0.00068 2.02997 R8 2.01843 0.00098 0.00000 0.00517 0.00500 2.02343 R9 2.03070 -0.00007 0.00000 -0.00031 -0.00031 2.03039 R10 2.03061 -0.00084 0.00000 -0.00128 -0.00128 2.02933 R11 2.02552 -0.00090 0.00000 -0.00213 -0.00213 2.02338 R12 2.60686 -0.00450 0.00000 -0.00706 -0.00710 2.59976 R13 4.50157 0.00004 0.00000 0.00909 0.00895 4.51052 R14 2.02815 0.00049 0.00000 0.00099 0.00099 2.02914 R15 2.02375 0.00006 0.00000 -0.00010 -0.00010 2.02365 R16 4.46547 0.00206 0.00000 0.03672 0.03685 4.50232 A1 2.13776 -0.00180 0.00000 -0.01813 -0.01822 2.11954 A2 2.06498 0.00099 0.00000 0.01047 0.01051 2.07549 A3 2.05734 0.00079 0.00000 0.00715 0.00717 2.06451 A4 2.07671 0.00196 0.00000 0.01679 0.01649 2.09320 A5 2.14521 -0.00211 0.00000 -0.03347 -0.03342 2.11178 A6 1.99429 -0.00021 0.00000 0.00351 0.00310 1.99739 A7 2.10324 -0.00103 0.00000 -0.00812 -0.00787 2.09537 A8 2.08886 0.00197 0.00000 0.01936 0.01885 2.10771 A9 2.01433 -0.00089 0.00000 -0.01201 -0.01178 2.00255 A10 2.11566 -0.00014 0.00000 0.00361 0.00327 2.11893 A11 2.06165 0.00040 0.00000 0.00394 0.00401 2.06566 A12 2.07897 -0.00011 0.00000 -0.00334 -0.00326 2.07571 A13 2.02699 -0.00143 0.00000 -0.01831 -0.01842 2.00857 A14 2.08038 -0.00047 0.00000 0.00692 0.00704 2.08742 A15 1.28116 0.00011 0.00000 0.02320 0.02372 1.30488 A16 2.08330 0.00220 0.00000 0.01457 0.01460 2.09789 A17 2.04025 -0.00234 0.00000 0.00128 0.00142 2.04167 A18 1.76299 0.00082 0.00000 -0.02958 -0.03000 1.73299 A19 2.09806 -0.00024 0.00000 -0.00779 -0.00764 2.09042 A20 2.09984 -0.00118 0.00000 -0.00712 -0.00718 2.09266 A21 1.69044 -0.00096 0.00000 0.01697 0.01672 1.70717 A22 1.99665 0.00126 0.00000 0.01383 0.01378 2.01043 A23 1.32182 -0.00001 0.00000 -0.00781 -0.00777 1.31405 A24 2.07247 0.00168 0.00000 -0.00876 -0.00843 2.06405 A25 1.17962 0.00090 0.00000 -0.00237 -0.00189 1.17773 A26 1.20166 0.00041 0.00000 -0.02336 -0.02360 1.17806 D1 -2.97805 -0.00044 0.00000 -0.02030 -0.02008 -2.99813 D2 0.57093 0.00061 0.00000 0.01674 0.01689 0.58781 D3 -0.07080 -0.00040 0.00000 -0.02171 -0.02164 -0.09245 D4 -2.80501 0.00065 0.00000 0.01533 0.01533 -2.78969 D5 0.03536 -0.00070 0.00000 -0.03129 -0.03139 0.00397 D6 2.92759 -0.00004 0.00000 -0.01262 -0.01272 2.91487 D7 -2.87286 -0.00077 0.00000 -0.03033 -0.03029 -2.90315 D8 0.01937 -0.00011 0.00000 -0.01166 -0.01162 0.00775 D9 -1.75524 -0.00030 0.00000 -0.01310 -0.01246 -1.76770 D10 1.77631 0.00022 0.00000 0.01900 0.01916 1.79548 D11 2.99150 0.00078 0.00000 0.00886 0.00881 3.00031 D12 0.10169 0.00005 0.00000 -0.01101 -0.01098 0.09071 D13 -0.57963 0.00071 0.00000 0.00398 0.00384 -0.57579 D14 2.81374 -0.00003 0.00000 -0.01589 -0.01596 2.79779 D15 1.75741 0.00041 0.00000 0.00334 0.00331 1.76073 D16 -1.79269 0.00027 0.00000 -0.00087 -0.00098 -1.79367 D17 0.06331 -0.00030 0.00000 -0.04898 -0.04896 0.01436 D18 2.74055 -0.00038 0.00000 -0.04808 -0.04792 2.69263 D19 -1.28855 0.00027 0.00000 -0.04967 -0.04937 -1.33791 D20 -2.61247 -0.00063 0.00000 -0.05168 -0.05186 -2.66433 D21 0.06477 -0.00071 0.00000 -0.05078 -0.05082 0.01395 D22 2.31885 -0.00006 0.00000 -0.05237 -0.05227 2.26658 D23 1.40761 0.00023 0.00000 -0.03750 -0.03741 1.37020 D24 -2.19834 0.00015 0.00000 -0.03660 -0.03637 -2.23471 D25 0.05575 0.00079 0.00000 -0.03819 -0.03782 0.01793 D26 -2.32352 0.00197 0.00000 0.10767 0.10747 -2.21606 D27 -0.37988 0.00069 0.00000 0.09680 0.09686 -0.28302 D28 1.91023 0.00265 0.00000 0.09200 0.09207 2.00230 D29 -2.11523 0.00111 0.00000 0.06620 0.06652 -2.04871 D30 2.08237 0.00115 0.00000 0.07800 0.07818 2.16056 D31 0.15754 -0.00017 0.00000 0.06543 0.06562 0.22315 Item Value Threshold Converged? Maximum Force 0.004504 0.000450 NO RMS Force 0.001241 0.000300 NO Maximum Displacement 0.136855 0.001800 NO RMS Displacement 0.040772 0.001200 NO Predicted change in Energy=-6.654180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193402 0.621640 0.380735 2 6 0 1.147742 0.343194 0.348187 3 6 0 0.195663 3.000523 0.357456 4 6 0 -0.663705 1.934113 0.387608 5 6 0 1.771484 1.347677 -1.519787 6 1 0 2.807911 1.175320 -1.297707 7 1 0 1.302230 0.589762 -2.112936 8 6 0 1.282859 2.633691 -1.527246 9 1 0 1.942861 3.456020 -1.324354 10 1 0 0.422867 2.874576 -2.118130 11 1 0 -0.186969 3.996464 0.232436 12 1 0 1.482006 -0.668506 0.210440 13 1 0 1.154235 2.945000 0.831349 14 1 0 1.855349 0.980888 0.837235 15 1 0 -1.708187 2.102862 0.200523 16 1 0 -0.893162 -0.168957 0.181326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370131 0.000000 3 C 2.410601 2.822754 0.000000 4 C 1.394209 2.411207 1.369910 0.000000 5 C 2.828408 2.210739 2.956206 3.148366 0.000000 6 H 3.483046 2.481443 3.590929 3.932960 1.073875 7 H 2.907976 2.478263 3.624789 3.453245 1.070729 8 C 3.141351 2.963424 2.206504 2.818721 1.375733 9 H 3.937595 3.622056 2.467522 3.470043 2.124305 10 H 3.420502 3.607777 2.489178 2.888569 2.123253 11 H 3.378087 3.891174 1.074214 2.122416 3.731206 12 H 2.121431 1.074358 3.890767 3.377735 2.672542 13 H 2.723450 2.646295 1.070756 2.126900 2.908656 14 H 2.129514 1.070761 2.657757 2.730647 2.386865 15 H 2.126280 3.357762 2.110703 1.074439 3.954476 16 H 1.074462 2.110789 3.355914 2.125583 3.506323 6 7 8 9 10 6 H 0.000000 7 H 1.809572 0.000000 8 C 2.122574 2.126277 0.000000 9 H 2.439388 3.041003 1.073774 0.000000 10 H 3.041217 2.448200 1.070867 1.810673 0.000000 11 H 4.389704 4.395919 2.667213 2.692927 2.675013 12 H 2.726211 2.648327 3.736806 4.424895 4.370063 13 H 3.224793 3.773309 2.382525 2.351623 3.039619 14 H 2.345881 3.026951 2.941134 3.287309 3.791074 15 H 4.847697 4.087074 3.494756 4.181678 3.242389 16 H 4.206252 3.264818 3.938162 4.842577 4.035161 11 12 13 14 15 11 H 0.000000 12 H 4.954585 0.000000 13 H 1.806406 3.681085 0.000000 14 H 3.691956 1.803541 2.085504 0.000000 15 H 2.429166 4.225862 3.049687 3.789856 0.000000 16 H 4.225169 2.427307 3.782999 3.050683 2.413668 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 -1.296046 0.691719 0.294447 2 6 0 -0.433689 1.413363 -0.488387 3 6 0 -0.421454 -1.409339 -0.500314 4 6 0 -1.291633 -0.702463 0.286939 5 6 0 1.531389 0.689771 0.220308 6 1 0 2.037648 1.206430 -0.573401 7 1 0 1.433652 1.242677 1.132010 8 6 0 1.526668 -0.685795 0.241281 9 1 0 2.039574 -1.232526 -0.527486 10 1 0 1.412074 -1.205120 1.170757 11 1 0 -0.345561 -2.475695 -0.395147 12 1 0 -0.364718 2.478781 -0.368505 13 1 0 -0.112819 -1.029942 -1.452847 14 1 0 -0.132426 1.055470 -1.451550 15 1 0 -1.828443 -1.218607 1.061438 16 1 0 -1.830388 1.194995 1.079088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487606 3.6250439 2.3562135 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 227.5977370520 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= 5.69D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001850 -0.000255 -0.004363 Ang= 0.54 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) = -231.603185137 A.U. after 12 cycles NFock= 12 Conv=0.59D-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 0.000174762 0.000147570 -0.000123731 2 6 0.000450871 -0.000522936 -0.000053012 3 6 0.000363443 0.000070912 -0.000539987 4 6 -0.000282472 -0.000050583 0.000306772 5 6 0.000406393 -0.000558101 0.000190334 6 1 0.000004496 -0.000128067 -0.000011519 7 1 -0.000276529 0.000262268 -0.000109152 8 6 -0.000234689 0.000102471 -0.000015635 9 1 -0.000039012 -0.000038707 0.000076725 10 1 0.000052002 0.000165224 0.000009746 11 1 -0.000100356 0.000000999 0.000200885 12 1 -0.000134756 -0.000059909 -0.000093006 13 1 -0.000130276 0.000281714 0.000194568 14 1 -0.000265834 0.000411716 -0.000005547 15 1 0.000013923 -0.000066892 -0.000136882 16 1 -0.000001966 -0.000017678 0.000109441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558101 RMS 0.000225217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000439045 RMS 0.000129080 Search for a saddle point. Step number 22 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.23520 0.00380 0.01649 0.01955 0.02174 Eigenvalues --- 0.02254 0.02484 0.02725 0.03393 0.03469 Eigenvalues --- 0.03828 0.04313 0.04808 0.05244 0.06654 Eigenvalues --- 0.07572 0.08481 0.09660 0.10311 0.11064 Eigenvalues --- 0.11316 0.12016 0.13023 0.14310 0.15147 Eigenvalues --- 0.16242 0.22863 0.27703 0.29566 0.29824 Eigenvalues --- 0.30300 0.31066 0.32065 0.39096 0.39375 Eigenvalues --- 0.40868 0.40910 0.41029 0.41174 0.47534 Eigenvalues --- 0.51397 0.77660 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.43094 -0.40451 -0.30822 0.26797 -0.25987 R2 D2 R1 D13 R6 1 -0.21745 0.20447 0.19553 -0.18875 0.17721 RFO step: Lambda0=5.745897962D-07 Lambda=-5.86935365D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02059681 RMS(Int)= 0.00023429 Iteration 2 RMS(Cart)= 0.00027902 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58917 0.00000 0.00000 -0.00040 -0.00038 2.58879 R2 2.63467 0.00012 0.00000 0.00031 0.00033 2.63501 R3 2.03044 -0.00001 0.00000 -0.00006 -0.00006 2.03038 R4 2.03024 0.00003 0.00000 0.00001 0.00001 2.03025 R5 2.02344 0.00003 0.00000 0.00058 0.00058 2.02403 R6 2.58875 0.00025 0.00000 -0.00008 -0.00007 2.58868 R7 2.02997 0.00001 0.00000 0.00005 0.00005 2.03002 R8 2.02343 -0.00001 0.00000 -0.00063 -0.00065 2.02279 R9 2.03039 0.00000 0.00000 -0.00003 -0.00003 2.03037 R10 2.02933 0.00002 0.00000 -0.00017 -0.00017 2.02916 R11 2.02338 0.00000 0.00000 0.00007 0.00007 2.02345 R12 2.59976 0.00044 0.00000 0.00062 0.00060 2.60036 R13 4.51052 -0.00011 0.00000 0.00154 0.00153 4.51205 R14 2.02914 -0.00004 0.00000 -0.00018 -0.00018 2.02896 R15 2.02365 -0.00001 0.00000 -0.00057 -0.00057 2.02307 R16 4.50232 -0.00001 0.00000 0.00349 0.00349 4.50581 A1 2.11954 0.00027 0.00000 -0.00077 -0.00078 2.11876 A2 2.07549 -0.00014 0.00000 -0.00005 -0.00004 2.07545 A3 2.06451 -0.00012 0.00000 0.00100 0.00100 2.06551 A4 2.09320 -0.00006 0.00000 -0.00107 -0.00105 2.09215 A5 2.11178 -0.00016 0.00000 -0.00280 -0.00278 2.10900 A6 1.99739 0.00022 0.00000 0.00499 0.00497 2.00236 A7 2.09537 -0.00002 0.00000 -0.00020 -0.00017 2.09520 A8 2.10771 -0.00009 0.00000 0.00227 0.00222 2.10993 A9 2.00255 0.00003 0.00000 -0.00212 -0.00211 2.00044 A10 2.11893 0.00007 0.00000 -0.00053 -0.00057 2.11836 A11 2.06566 -0.00012 0.00000 -0.00172 -0.00171 2.06395 A12 2.07571 0.00003 0.00000 0.00167 0.00169 2.07740 A13 2.00857 0.00012 0.00000 0.00302 0.00295 2.01153 A14 2.08742 0.00015 0.00000 0.00187 0.00190 2.08932 A15 1.30488 -0.00001 0.00000 0.00580 0.00589 1.31077 A16 2.09789 -0.00029 0.00000 -0.00587 -0.00581 2.09208 A17 2.04167 0.00022 0.00000 0.01777 0.01778 2.05945 A18 1.73299 -0.00006 0.00000 -0.01757 -0.01773 1.71526 A19 2.09042 0.00004 0.00000 -0.00037 -0.00034 2.09007 A20 2.09266 0.00001 0.00000 0.00676 0.00680 2.09946 A21 1.70717 0.00026 0.00000 0.01531 0.01516 1.72233 A22 2.01043 -0.00005 0.00000 -0.00222 -0.00233 2.00810 A23 1.31405 -0.00013 0.00000 -0.00841 -0.00837 1.30568 A24 2.06405 -0.00016 0.00000 -0.01950 -0.01945 2.04460 A25 1.17773 -0.00011 0.00000 0.00441 0.00447 1.18220 A26 1.17806 -0.00002 0.00000 -0.00594 -0.00591 1.17215 D1 -2.99813 0.00009 0.00000 -0.00116 -0.00111 -2.99924 D2 0.58781 0.00003 0.00000 -0.00533 -0.00528 0.58253 D3 -0.09245 0.00008 0.00000 -0.00012 -0.00010 -0.09255 D4 -2.78969 0.00002 0.00000 -0.00429 -0.00428 -2.79397 D5 0.00397 -0.00003 0.00000 -0.00579 -0.00579 -0.00182 D6 2.91487 -0.00012 0.00000 -0.00847 -0.00850 2.90637 D7 -2.90315 -0.00002 0.00000 -0.00669 -0.00666 -2.90981 D8 0.00775 -0.00011 0.00000 -0.00937 -0.00936 -0.00162 D9 -1.76770 0.00011 0.00000 0.00183 0.00193 -1.76577 D10 1.79548 0.00011 0.00000 -0.00080 -0.00072 1.79475 D11 3.00031 0.00001 0.00000 0.00120 0.00115 3.00146 D12 0.09071 0.00012 0.00000 0.00433 0.00431 0.09502 D13 -0.57579 -0.00020 0.00000 0.00053 0.00048 -0.57531 D14 2.79779 -0.00010 0.00000 0.00366 0.00365 2.80144 D15 1.76073 -0.00007 0.00000 -0.00138 -0.00145 1.75927 D16 -1.79367 -0.00028 0.00000 -0.00163 -0.00170 -1.79537 D17 0.01436 -0.00001 0.00000 -0.02269 -0.02269 -0.00834 D18 2.69263 -0.00003 0.00000 -0.01314 -0.01311 2.67953 D19 -1.33791 -0.00001 0.00000 -0.02151 -0.02144 -1.35935 D20 -2.66433 0.00000 0.00000 -0.02111 -0.02114 -2.68547 D21 0.01395 -0.00002 0.00000 -0.01156 -0.01155 0.00239 D22 2.26658 0.00001 0.00000 -0.01993 -0.01988 2.24670 D23 1.37020 -0.00005 0.00000 -0.02553 -0.02558 1.34462 D24 -2.23471 -0.00006 0.00000 -0.01597 -0.01599 -2.25070 D25 0.01793 -0.00004 0.00000 -0.02434 -0.02432 -0.00639 D26 -2.21606 0.00020 0.00000 0.03845 0.03836 -2.17770 D27 -0.28302 0.00031 0.00000 0.04266 0.04278 -0.24024 D28 2.00230 0.00004 0.00000 0.03239 0.03227 2.03457 D29 -2.04871 0.00008 0.00000 0.02823 0.02835 -2.02036 D30 2.16056 0.00009 0.00000 0.03216 0.03228 2.19284 D31 0.22315 0.00020 0.00000 0.03722 0.03710 0.26026 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.071080 0.001800 NO RMS Displacement 0.020610 0.001200 NO Predicted change in Energy=-2.953440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186857 0.620151 0.382234 2 6 0 1.156226 0.352001 0.351695 3 6 0 0.186378 3.001279 0.356544 4 6 0 -0.666335 1.929507 0.383580 5 6 0 1.759234 1.338352 -1.526143 6 1 0 2.794267 1.142639 -1.317761 7 1 0 1.264616 0.596908 -2.119564 8 6 0 1.296013 2.634085 -1.522506 9 1 0 1.970413 3.440411 -1.303858 10 1 0 0.441797 2.903794 -2.108748 11 1 0 -0.202073 3.994569 0.228208 12 1 0 1.497324 -0.658115 0.219138 13 1 0 1.142684 2.954900 0.835204 14 1 0 1.856926 1.001615 0.835646 15 1 0 -1.710525 2.089002 0.187069 16 1 0 -0.880306 -0.176830 0.186398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369930 0.000000 3 C 2.410339 2.821223 0.000000 4 C 1.394386 2.410657 1.369871 0.000000 5 C 2.818684 2.205171 2.963732 3.143229 0.000000 6 H 3.471322 2.468880 3.613713 3.935668 1.073788 7 H 2.892457 2.485729 3.615896 3.430761 1.070764 8 C 3.143703 2.956362 2.212905 2.824961 1.376049 9 H 3.930723 3.597504 2.476399 3.476020 2.124302 10 H 3.437328 3.616053 2.480404 2.896358 2.127364 11 H 3.377966 3.889541 1.074239 2.122301 3.738978 12 H 2.120620 1.074361 3.889553 3.377017 2.664673 13 H 2.724686 2.647461 1.070414 2.127896 2.927340 14 H 2.127944 1.071068 2.649325 2.726204 2.387673 15 H 2.125365 3.355970 2.111685 1.074425 3.941801 16 H 1.074432 2.110556 3.356657 2.126340 3.492240 6 7 8 9 10 6 H 0.000000 7 H 1.811226 0.000000 8 C 2.123934 2.123100 0.000000 9 H 2.441042 3.041223 1.073678 0.000000 10 H 3.043262 2.449260 1.070564 1.808998 0.000000 11 H 4.416059 4.382615 2.675851 2.715514 2.658143 12 H 2.699414 2.664350 3.729937 4.397868 4.384106 13 H 3.263017 3.782281 2.384372 2.344450 3.026666 14 H 2.352798 3.041033 2.922407 3.246241 3.780255 15 H 4.842857 4.049489 3.501290 4.195054 3.250716 16 H 4.184015 3.242965 3.944358 4.840650 4.062745 11 12 13 14 15 11 H 0.000000 12 H 4.953332 0.000000 13 H 1.804917 3.682280 0.000000 14 H 3.683236 1.806682 2.079775 0.000000 15 H 2.430701 4.223502 3.051337 3.785468 0.000000 16 H 4.226384 2.426073 3.784332 3.050032 2.413143 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 -1.285379 0.708790 0.290390 2 6 0 -0.413321 1.411891 -0.498198 3 6 0 -0.443024 -1.409172 -0.493451 4 6 0 -1.299435 -0.685521 0.293592 5 6 0 1.532560 0.676880 0.233983 6 1 0 2.046821 1.209426 -0.543802 7 1 0 1.428391 1.206804 1.158572 8 6 0 1.524735 -0.699134 0.228157 9 1 0 2.026149 -1.231487 -0.557952 10 1 0 1.412742 -1.242361 1.143837 11 1 0 -0.381060 -2.475766 -0.381519 12 1 0 -0.331139 2.477311 -0.386946 13 1 0 -0.133576 -1.042543 -1.450326 14 1 0 -0.115010 1.037141 -1.456196 15 1 0 -1.836820 -1.186970 1.077273 16 1 0 -1.813313 1.226049 1.070219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478659 3.6271685 2.3585252 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 227.6306277942 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= 5.69D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000726 -0.000240 0.005509 Ang= 0.64 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) = -231.603194444 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000094662 -0.000010817 0.000158922 2 6 -0.000005318 -0.000539670 -0.000157771 3 6 -0.000283871 0.000152994 -0.000302307 4 6 0.000225134 0.000002097 0.000109903 5 6 -0.000280089 0.000745708 -0.000186634 6 1 -0.000025846 -0.000051342 -0.000098696 7 1 0.000112986 -0.000227557 0.000105433 8 6 0.000153968 0.000352335 0.000502538 9 1 0.000171427 0.000025257 -0.000065249 10 1 0.000062210 -0.000476022 -0.000447234 11 1 -0.000114845 -0.000022145 -0.000086760 12 1 0.000145312 0.000061905 0.000197291 13 1 0.000028940 -0.000047056 0.000351450 14 1 -0.000048791 -0.000211644 -0.000218902 15 1 -0.000002733 0.000205458 0.000167266 16 1 -0.000043821 0.000040500 -0.000029249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745708 RMS 0.000233329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806394 RMS 0.000220068 Search for a saddle point. Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.23842 0.00423 0.01840 0.01968 0.02040 Eigenvalues --- 0.02251 0.02430 0.02838 0.03312 0.03589 Eigenvalues --- 0.03747 0.04239 0.04735 0.05334 0.06559 Eigenvalues --- 0.07803 0.08605 0.09643 0.10376 0.11120 Eigenvalues --- 0.11320 0.12067 0.13145 0.14198 0.15196 Eigenvalues --- 0.16252 0.22868 0.27435 0.29570 0.29820 Eigenvalues --- 0.30288 0.31057 0.32000 0.39054 0.39259 Eigenvalues --- 0.40869 0.40911 0.41025 0.41175 0.47755 Eigenvalues --- 0.51598 0.74025 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R12 R13 1 -0.42747 -0.41085 -0.29822 0.26698 -0.25532 R2 D13 D2 R1 D10 1 -0.21572 -0.19575 0.19462 0.19323 0.18222 RFO step: Lambda0=1.769886515D-06 Lambda=-2.41850846D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00573558 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00002462 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58879 0.00027 0.00000 0.00011 0.00011 2.58890 R2 2.63501 0.00035 0.00000 -0.00066 -0.00066 2.63434 R3 2.03038 0.00000 0.00000 0.00001 0.00001 2.03039 R4 2.03025 -0.00004 0.00000 -0.00006 -0.00006 2.03019 R5 2.02403 -0.00001 0.00000 -0.00036 -0.00035 2.02367 R6 2.58868 -0.00006 0.00000 -0.00021 -0.00021 2.58847 R7 2.03002 0.00003 0.00000 0.00000 0.00000 2.03002 R8 2.02279 0.00019 0.00000 0.00046 0.00046 2.02325 R9 2.03037 0.00000 0.00000 0.00005 0.00005 2.03042 R10 2.02916 -0.00003 0.00000 0.00011 0.00011 2.02927 R11 2.02345 0.00005 0.00000 0.00014 0.00014 2.02359 R12 2.60036 -0.00025 0.00000 -0.00022 -0.00022 2.60014 R13 4.51205 0.00005 0.00000 -0.00781 -0.00781 4.50423 R14 2.02896 0.00011 0.00000 0.00022 0.00022 2.02918 R15 2.02307 0.00008 0.00000 0.00041 0.00041 2.02349 R16 4.50581 0.00018 0.00000 0.00078 0.00078 4.50659 A1 2.11876 0.00018 0.00000 0.00014 0.00014 2.11890 A2 2.07545 -0.00003 0.00000 0.00026 0.00026 2.07571 A3 2.06551 -0.00015 0.00000 -0.00067 -0.00067 2.06484 A4 2.09215 0.00036 0.00000 0.00127 0.00127 2.09342 A5 2.10900 -0.00039 0.00000 0.00109 0.00110 2.11010 A6 2.00236 -0.00004 0.00000 -0.00330 -0.00330 1.99905 A7 2.09520 -0.00004 0.00000 -0.00041 -0.00040 2.09480 A8 2.10993 -0.00028 0.00000 -0.00149 -0.00150 2.10843 A9 2.00044 0.00022 0.00000 0.00166 0.00167 2.00210 A10 2.11836 0.00047 0.00000 0.00081 0.00080 2.11916 A11 2.06395 -0.00004 0.00000 0.00113 0.00114 2.06508 A12 2.07740 -0.00041 0.00000 -0.00158 -0.00158 2.07582 A13 2.01153 -0.00013 0.00000 -0.00218 -0.00219 2.00933 A14 2.08932 0.00009 0.00000 -0.00054 -0.00054 2.08878 A15 1.31077 -0.00009 0.00000 -0.00263 -0.00263 1.30815 A16 2.09208 0.00004 0.00000 0.00275 0.00276 2.09484 A17 2.05945 -0.00030 0.00000 -0.00518 -0.00519 2.05426 A18 1.71526 0.00038 0.00000 0.00611 0.00610 1.72136 A19 2.09007 0.00018 0.00000 -0.00028 -0.00028 2.08979 A20 2.09946 -0.00060 0.00000 -0.00426 -0.00425 2.09521 A21 1.72233 0.00013 0.00000 -0.00454 -0.00455 1.71778 A22 2.00810 0.00029 0.00000 0.00254 0.00252 2.01063 A23 1.30568 0.00001 0.00000 0.00166 0.00166 1.30734 A24 2.04460 0.00033 0.00000 0.00879 0.00879 2.05338 A25 1.18220 0.00053 0.00000 -0.00197 -0.00196 1.18024 A26 1.17215 0.00081 0.00000 0.00403 0.00403 1.17618 D1 -2.99924 -0.00008 0.00000 -0.00112 -0.00112 -3.00035 D2 0.58253 0.00010 0.00000 0.00213 0.00213 0.58466 D3 -0.09255 -0.00011 0.00000 -0.00255 -0.00255 -0.09509 D4 -2.79397 0.00007 0.00000 0.00070 0.00071 -2.79326 D5 -0.00182 -0.00003 0.00000 -0.00059 -0.00059 -0.00241 D6 2.90637 -0.00001 0.00000 0.00094 0.00094 2.90731 D7 -2.90981 -0.00002 0.00000 0.00071 0.00071 -2.90910 D8 -0.00162 0.00001 0.00000 0.00224 0.00224 0.00063 D9 -1.76577 0.00007 0.00000 -0.00084 -0.00083 -1.76660 D10 1.79475 0.00014 0.00000 0.00123 0.00123 1.79599 D11 3.00146 0.00000 0.00000 -0.00183 -0.00184 2.99963 D12 0.09502 -0.00007 0.00000 -0.00373 -0.00373 0.09129 D13 -0.57531 -0.00021 0.00000 -0.00206 -0.00206 -0.57737 D14 2.80144 -0.00029 0.00000 -0.00396 -0.00396 2.79748 D15 1.75927 0.00025 0.00000 0.00259 0.00258 1.76185 D16 -1.79537 0.00000 0.00000 0.00194 0.00193 -1.79344 D17 -0.00834 0.00004 0.00000 0.00423 0.00423 -0.00411 D18 2.67953 -0.00019 0.00000 -0.00013 -0.00012 2.67940 D19 -1.35935 -0.00004 0.00000 0.00483 0.00483 -1.35452 D20 -2.68547 0.00009 0.00000 0.00474 0.00474 -2.68073 D21 0.00239 -0.00015 0.00000 0.00038 0.00039 0.00278 D22 2.24670 0.00001 0.00000 0.00534 0.00534 2.25205 D23 1.34462 0.00015 0.00000 0.00456 0.00455 1.34917 D24 -2.25070 -0.00009 0.00000 0.00021 0.00020 -2.25050 D25 -0.00639 0.00006 0.00000 0.00516 0.00516 -0.00123 D26 -2.17770 -0.00007 0.00000 -0.01074 -0.01075 -2.18845 D27 -0.24024 -0.00024 0.00000 -0.01403 -0.01401 -0.25425 D28 2.03457 -0.00007 0.00000 -0.00876 -0.00877 2.02581 D29 -2.02036 0.00028 0.00000 -0.00627 -0.00626 -2.02662 D30 2.19284 0.00012 0.00000 -0.00705 -0.00704 2.18580 D31 0.26026 -0.00017 0.00000 -0.00981 -0.00983 0.25043 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.019980 0.001800 NO RMS Displacement 0.005733 0.001200 NO Predicted change in Energy=-1.122726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189046 0.620155 0.383219 2 6 0 1.153405 0.348999 0.349136 3 6 0 0.188291 3.000763 0.356476 4 6 0 -0.665670 1.930177 0.385447 5 6 0 1.762240 1.341852 -1.524092 6 1 0 2.797576 1.151638 -1.311858 7 1 0 1.275189 0.595462 -2.117705 8 6 0 1.293206 2.635375 -1.523699 9 1 0 1.964375 3.445222 -1.307563 10 1 0 0.439367 2.896255 -2.114865 11 1 0 -0.199413 3.994220 0.227173 12 1 0 1.493184 -0.661593 0.217073 13 1 0 1.144705 2.952336 0.835260 14 1 0 1.857439 0.995352 0.832202 15 1 0 -1.710086 2.092931 0.192696 16 1 0 -0.884980 -0.174874 0.188236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369987 0.000000 3 C 2.410475 2.821941 0.000000 4 C 1.394035 2.410493 1.369760 0.000000 5 C 2.822446 2.205770 2.960716 3.144395 0.000000 6 H 3.475006 2.471118 3.607071 3.934595 1.073845 7 H 2.898140 2.482112 3.617788 3.437175 1.070838 8 C 3.145555 2.958812 2.211199 2.824772 1.375935 9 H 3.934077 3.604014 2.474074 3.475454 2.124125 10 H 3.437434 3.615198 2.486260 2.899306 2.124894 11 H 3.377687 3.890068 1.074240 2.121961 3.734979 12 H 2.121410 1.074330 3.890376 3.377317 2.667927 13 H 2.724390 2.648350 1.070657 2.127110 2.922594 14 H 2.128487 1.070882 2.652177 2.727557 2.383537 15 H 2.125777 3.356390 2.110644 1.074452 3.945698 16 H 1.074436 2.110769 3.356320 2.125613 3.498614 6 7 8 9 10 6 H 0.000000 7 H 1.810078 0.000000 8 C 2.123554 2.124716 0.000000 9 H 2.440239 3.041782 1.073794 0.000000 10 H 3.041325 2.447908 1.070783 1.810732 0.000000 11 H 4.408041 4.384571 2.672063 2.709021 2.664340 12 H 2.706819 2.660619 3.733668 4.405957 4.382549 13 H 3.253400 3.780461 2.384786 2.346591 3.033791 14 H 2.346333 3.033295 2.925458 3.254519 3.782798 15 H 4.844453 4.061063 3.501431 4.192986 3.254276 16 H 4.191793 3.252247 3.946228 4.843690 4.060788 11 12 13 14 15 11 H 0.000000 12 H 4.953945 0.000000 13 H 1.806086 3.682943 0.000000 14 H 3.686449 1.804586 2.082735 0.000000 15 H 2.428625 4.224800 3.049803 3.786936 0.000000 16 H 4.225264 2.427630 3.783874 3.050407 2.413247 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 -1.291519 0.700967 0.290470 2 6 0 -0.421867 1.411623 -0.494091 3 6 0 -0.433313 -1.410295 -0.494670 4 6 0 -1.296099 -0.693060 0.291090 5 6 0 1.530233 0.683667 0.230346 6 1 0 2.040670 1.214041 -0.551511 7 1 0 1.426684 1.220253 1.151241 8 6 0 1.528039 -0.692266 0.231231 9 1 0 2.033246 -1.226187 -0.551538 10 1 0 1.420249 -1.227647 1.152277 11 1 0 -0.364074 -2.476414 -0.382480 12 1 0 -0.347192 2.477502 -0.382246 13 1 0 -0.126058 -1.039984 -1.451106 14 1 0 -0.118911 1.042738 -1.452699 15 1 0 -1.832906 -1.200678 1.071223 16 1 0 -1.824553 1.212554 1.070578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498935 3.6252258 2.3566453 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 227.6143427244 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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000241 0.000168 -0.002783 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) = -231.603205086 A.U. after 10 cycles NFock= 10 Conv=0.80D-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 -0.000081294 -0.000040047 -0.000142143 2 6 0.000492790 -0.000424927 0.000074723 3 6 0.000191446 0.000218794 -0.000502628 4 6 -0.000228798 0.000137719 0.000151544 5 6 0.000202196 -0.000126284 -0.000111211 6 1 -0.000025712 -0.000042837 -0.000008417 7 1 -0.000049162 0.000104639 -0.000049866 8 6 -0.000168921 0.000067933 0.000397052 9 1 -0.000017055 0.000001687 -0.000146784 10 1 0.000037319 -0.000038708 -0.000036477 11 1 -0.000038136 -0.000000361 0.000121260 12 1 -0.000063256 -0.000042581 -0.000052970 13 1 -0.000045448 0.000154205 0.000183306 14 1 -0.000193531 0.000064839 0.000042052 15 1 -0.000012409 -0.000014522 0.000035550 16 1 -0.000000029 -0.000019549 0.000045010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502628 RMS 0.000166146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385252 RMS 0.000111966 Search for a saddle point. Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.23623 0.00279 0.01716 0.01977 0.02063 Eigenvalues --- 0.02391 0.02709 0.02938 0.03277 0.03494 Eigenvalues --- 0.04136 0.04312 0.04734 0.05288 0.06602 Eigenvalues --- 0.08130 0.08630 0.09630 0.10365 0.11087 Eigenvalues --- 0.11382 0.12108 0.13111 0.14171 0.15230 Eigenvalues --- 0.16268 0.22878 0.27261 0.29574 0.29825 Eigenvalues --- 0.30303 0.31051 0.32153 0.39028 0.39216 Eigenvalues --- 0.40869 0.40913 0.41024 0.41176 0.47873 Eigenvalues --- 0.51786 0.72644 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.42103 -0.40676 -0.30542 -0.26748 0.26662 R2 D2 D13 R1 D10 1 -0.21594 0.20068 -0.19576 0.19477 0.18188 RFO step: Lambda0=1.824305453D-07 Lambda=-4.79969310D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00465210 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58890 0.00029 0.00000 0.00092 0.00092 2.58982 R2 2.63434 0.00039 0.00000 0.00138 0.00138 2.63572 R3 2.03039 0.00001 0.00000 0.00005 0.00005 2.03044 R4 2.03019 0.00003 0.00000 0.00004 0.00004 2.03023 R5 2.02367 -0.00002 0.00000 -0.00030 -0.00030 2.02338 R6 2.58847 0.00024 0.00000 0.00088 0.00088 2.58935 R7 2.03002 0.00000 0.00000 0.00005 0.00005 2.03007 R8 2.02325 0.00005 0.00000 0.00049 0.00049 2.02374 R9 2.03042 0.00000 0.00000 0.00003 0.00003 2.03045 R10 2.02927 -0.00002 0.00000 -0.00010 -0.00010 2.02917 R11 2.02359 -0.00002 0.00000 -0.00011 -0.00011 2.02348 R12 2.60014 0.00021 0.00000 -0.00084 -0.00085 2.59929 R13 4.50423 0.00005 0.00000 -0.00022 -0.00022 4.50401 R14 2.02918 -0.00004 0.00000 -0.00015 -0.00015 2.02903 R15 2.02349 -0.00002 0.00000 -0.00010 -0.00010 2.02338 R16 4.50659 -0.00006 0.00000 0.00098 0.00099 4.50758 A1 2.11890 0.00021 0.00000 0.00066 0.00067 2.11956 A2 2.07571 -0.00011 0.00000 -0.00032 -0.00033 2.07538 A3 2.06484 -0.00010 0.00000 -0.00005 -0.00005 2.06479 A4 2.09342 0.00004 0.00000 -0.00036 -0.00037 2.09305 A5 2.11010 -0.00017 0.00000 0.00010 0.00010 2.11020 A6 1.99905 0.00014 0.00000 0.00181 0.00181 2.00086 A7 2.09480 0.00002 0.00000 -0.00062 -0.00062 2.09418 A8 2.10843 -0.00006 0.00000 0.00160 0.00160 2.11003 A9 2.00210 -0.00002 0.00000 -0.00167 -0.00167 2.00043 A10 2.11916 0.00014 0.00000 0.00037 0.00037 2.11953 A11 2.06508 -0.00010 0.00000 -0.00054 -0.00054 2.06455 A12 2.07582 -0.00005 0.00000 -0.00002 -0.00002 2.07580 A13 2.00933 0.00003 0.00000 0.00052 0.00052 2.00985 A14 2.08878 0.00009 0.00000 -0.00023 -0.00023 2.08855 A15 1.30815 0.00002 0.00000 -0.00090 -0.00089 1.30726 A16 2.09484 -0.00014 0.00000 -0.00015 -0.00015 2.09469 A17 2.05426 -0.00001 0.00000 -0.00225 -0.00224 2.05202 A18 1.72136 0.00009 0.00000 0.00257 0.00256 1.72393 A19 2.08979 0.00007 0.00000 0.00037 0.00037 2.09017 A20 2.09521 -0.00014 0.00000 0.00061 0.00061 2.09582 A21 1.71778 0.00028 0.00000 -0.00021 -0.00022 1.71756 A22 2.01063 0.00001 0.00000 -0.00135 -0.00135 2.00927 A23 1.30734 -0.00008 0.00000 0.00010 0.00010 1.30744 A24 2.05338 -0.00006 0.00000 0.00077 0.00078 2.05416 A25 1.18024 -0.00004 0.00000 -0.00194 -0.00194 1.17830 A26 1.17618 0.00009 0.00000 0.00264 0.00264 1.17883 D1 -3.00035 0.00009 0.00000 0.00330 0.00330 -2.99705 D2 0.58466 0.00004 0.00000 -0.00118 -0.00117 0.58349 D3 -0.09509 0.00008 0.00000 0.00471 0.00471 -0.09038 D4 -2.79326 0.00004 0.00000 0.00024 0.00024 -2.79302 D5 -0.00241 0.00002 0.00000 0.00189 0.00189 -0.00052 D6 2.90731 -0.00002 0.00000 0.00094 0.00094 2.90825 D7 -2.90910 0.00003 0.00000 0.00052 0.00053 -2.90857 D8 0.00063 -0.00002 0.00000 -0.00042 -0.00042 0.00020 D9 -1.76660 0.00018 0.00000 0.00101 0.00102 -1.76558 D10 1.79599 0.00016 0.00000 -0.00274 -0.00274 1.79325 D11 2.99963 -0.00002 0.00000 0.00014 0.00013 2.99976 D12 0.09129 0.00003 0.00000 0.00116 0.00116 0.09245 D13 -0.57737 -0.00021 0.00000 -0.00209 -0.00209 -0.57946 D14 2.79748 -0.00015 0.00000 -0.00107 -0.00107 2.79641 D15 1.76185 -0.00006 0.00000 -0.00005 -0.00005 1.76180 D16 -1.79344 -0.00023 0.00000 -0.00197 -0.00197 -1.79541 D17 -0.00411 0.00007 0.00000 0.00616 0.00616 0.00205 D18 2.67940 -0.00007 0.00000 0.00491 0.00491 2.68431 D19 -1.35452 0.00000 0.00000 0.00616 0.00616 -1.34836 D20 -2.68073 0.00011 0.00000 0.00568 0.00567 -2.67506 D21 0.00278 -0.00003 0.00000 0.00443 0.00443 0.00721 D22 2.25205 0.00004 0.00000 0.00567 0.00568 2.25772 D23 1.34917 0.00014 0.00000 0.00653 0.00653 1.35571 D24 -2.25050 0.00000 0.00000 0.00528 0.00529 -2.24521 D25 -0.00123 0.00007 0.00000 0.00653 0.00654 0.00530 D26 -2.18845 0.00003 0.00000 -0.00832 -0.00832 -2.19676 D27 -0.25425 0.00007 0.00000 -0.00794 -0.00794 -0.26219 D28 2.02581 -0.00005 0.00000 -0.00748 -0.00748 2.01832 D29 -2.02662 0.00001 0.00000 -0.00532 -0.00532 -2.03194 D30 2.18580 0.00000 0.00000 -0.00576 -0.00576 2.18004 D31 0.25043 0.00003 0.00000 -0.00420 -0.00420 0.24623 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.016922 0.001800 NO RMS Displacement 0.004650 0.001200 NO Predicted change in Energy=-2.308394D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190436 0.620320 0.383044 2 6 0 1.151888 0.346045 0.349243 3 6 0 0.190335 3.001687 0.356494 4 6 0 -0.665202 1.931790 0.386323 5 6 0 1.765945 1.342998 -1.523292 6 1 0 2.801603 1.158340 -1.308016 7 1 0 1.284144 0.594228 -2.118083 8 6 0 1.290414 2.633670 -1.524144 9 1 0 1.957663 3.447591 -1.311600 10 1 0 0.434343 2.889827 -2.114048 11 1 0 -0.196952 3.995457 0.228123 12 1 0 1.489058 -0.664929 0.213316 13 1 0 1.147133 2.954186 0.835185 14 1 0 1.857264 0.990763 0.832187 15 1 0 -1.709541 2.095777 0.194119 16 1 0 -0.887875 -0.173481 0.188285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370475 0.000000 3 C 2.411764 2.824371 0.000000 4 C 1.394764 2.412007 1.370224 0.000000 5 C 2.825564 2.208476 2.960978 3.147027 0.000000 6 H 3.478713 2.475457 3.603782 3.935447 1.073791 7 H 2.903568 2.483301 3.621576 3.443991 1.070779 8 C 3.143861 2.960067 2.209617 2.822579 1.375487 9 H 3.934414 3.609330 2.470793 3.472753 2.123883 10 H 3.431688 3.612963 2.485082 2.894596 2.124815 11 H 3.378697 3.892588 1.074266 2.122029 3.735768 12 H 2.121644 1.074350 3.892461 3.378419 2.669127 13 H 2.727720 2.653029 1.070917 2.128692 2.922545 14 H 2.128857 1.070725 2.654948 2.728949 2.383419 15 H 2.126111 3.357588 2.111059 1.074466 3.949074 16 H 1.074463 2.111030 3.357458 2.126256 3.503136 6 7 8 9 10 6 H 0.000000 7 H 1.810280 0.000000 8 C 2.122970 2.124177 0.000000 9 H 2.439860 3.040678 1.073715 0.000000 10 H 3.041653 2.447847 1.070729 1.809841 0.000000 11 H 4.404576 4.389384 2.671547 2.704306 2.665843 12 H 2.713214 2.657609 3.733494 4.411097 4.377823 13 H 3.248945 3.782852 2.385307 2.347146 3.034829 14 H 2.345277 3.031468 2.927927 3.262193 3.783047 15 H 4.846196 4.069776 3.498783 4.188434 3.248752 16 H 4.198203 3.259812 3.944293 4.843439 4.053745 11 12 13 14 15 11 H 0.000000 12 H 4.956011 0.000000 13 H 1.805362 3.688038 0.000000 14 H 3.689564 1.805517 2.087900 0.000000 15 H 2.428552 4.225269 3.050970 3.788177 0.000000 16 H 4.225991 2.427336 3.787088 3.050551 2.413441 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 -1.291664 0.701442 0.291192 2 6 0 -0.422291 1.414050 -0.492761 3 6 0 -0.432795 -1.410300 -0.495888 4 6 0 -1.296581 -0.693313 0.289808 5 6 0 1.533114 0.682442 0.227316 6 1 0 2.043628 1.207079 -0.558279 7 1 0 1.433682 1.223336 1.146072 8 6 0 1.525452 -0.693006 0.234295 9 1 0 2.031135 -1.232708 -0.544081 10 1 0 1.413486 -1.224402 1.157085 11 1 0 -0.364801 -2.476608 -0.384471 12 1 0 -0.345892 2.479361 -0.376559 13 1 0 -0.124495 -1.041210 -1.452750 14 1 0 -0.118895 1.046682 -1.451637 15 1 0 -1.833996 -1.201421 1.069224 16 1 0 -1.825260 1.212003 1.071624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4460641 3.6244351 2.3550308 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 227.5597656079 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= 5.71D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000068 0.000334 Ang= -0.04 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) = -231.603204365 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000388984 0.000282612 -0.000021052 2 6 -0.000301368 -0.000181977 -0.000191851 3 6 -0.000058990 -0.000095746 -0.000187229 4 6 0.000382989 -0.000153110 0.000162990 5 6 0.000089396 -0.000221330 -0.000182098 6 1 -0.000004992 -0.000103307 0.000010834 7 1 -0.000096007 -0.000008517 0.000050366 8 6 -0.000107614 0.000587708 0.000195148 9 1 0.000071866 0.000013155 -0.000038176 10 1 0.000021168 -0.000134162 -0.000148310 11 1 -0.000089556 -0.000002417 0.000013234 12 1 -0.000003944 0.000010739 0.000141529 13 1 -0.000189798 -0.000104807 0.000070042 14 1 -0.000113526 0.000054606 0.000117388 15 1 0.000014762 0.000020188 0.000033915 16 1 -0.000003371 0.000036364 -0.000026729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000587708 RMS 0.000164924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464985 RMS 0.000114081 Search for a saddle point. Step number 25 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.23479 0.00040 0.01797 0.02010 0.02248 Eigenvalues --- 0.02392 0.02682 0.02942 0.03269 0.03649 Eigenvalues --- 0.04040 0.04463 0.04734 0.05244 0.06758 Eigenvalues --- 0.08207 0.08701 0.09636 0.10340 0.11051 Eigenvalues --- 0.11417 0.12143 0.13131 0.14175 0.15231 Eigenvalues --- 0.16274 0.22897 0.27178 0.29577 0.29839 Eigenvalues --- 0.30331 0.31047 0.32797 0.38981 0.39193 Eigenvalues --- 0.40872 0.40924 0.41023 0.41178 0.48216 Eigenvalues --- 0.51961 0.72398 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.41744 -0.40760 -0.30209 -0.27219 0.26511 R2 D2 D13 R1 D10 1 -0.21393 0.20259 -0.20119 0.19956 0.18093 RFO step: Lambda0=3.451058883D-12 Lambda=-4.80766470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117624 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58982 -0.00046 0.00000 -0.00156 -0.00156 2.58826 R2 2.63572 -0.00028 0.00000 -0.00128 -0.00128 2.63445 R3 2.03044 -0.00002 0.00000 -0.00001 -0.00001 2.03043 R4 2.03023 -0.00003 0.00000 -0.00005 -0.00005 2.03017 R5 2.02338 -0.00004 0.00000 0.00017 0.00017 2.02354 R6 2.58935 -0.00028 0.00000 -0.00098 -0.00098 2.58837 R7 2.03007 0.00003 0.00000 0.00002 0.00002 2.03009 R8 2.02374 -0.00011 0.00000 -0.00017 -0.00017 2.02357 R9 2.03045 -0.00002 0.00000 -0.00003 -0.00003 2.03041 R10 2.02917 0.00002 0.00000 -0.00002 -0.00002 2.02916 R11 2.02348 0.00002 0.00000 -0.00002 -0.00002 2.02346 R12 2.59929 0.00039 0.00000 0.00120 0.00120 2.60049 R13 4.50401 0.00009 0.00000 0.00107 0.00107 4.50507 R14 2.02903 0.00005 0.00000 0.00010 0.00010 2.02913 R15 2.02338 0.00003 0.00000 0.00015 0.00015 2.02353 R16 4.50758 0.00002 0.00000 0.00030 0.00030 4.50788 A1 2.11956 0.00017 0.00000 0.00040 0.00040 2.11997 A2 2.07538 -0.00005 0.00000 0.00008 0.00008 2.07546 A3 2.06479 -0.00011 0.00000 -0.00046 -0.00046 2.06433 A4 2.09305 0.00008 0.00000 0.00029 0.00029 2.09334 A5 2.11020 -0.00014 0.00000 -0.00014 -0.00014 2.11006 A6 2.00086 0.00002 0.00000 -0.00065 -0.00065 2.00021 A7 2.09418 -0.00001 0.00000 0.00009 0.00009 2.09427 A8 2.11003 -0.00020 0.00000 -0.00138 -0.00138 2.10865 A9 2.00043 0.00016 0.00000 0.00070 0.00070 2.00114 A10 2.11953 0.00020 0.00000 -0.00009 -0.00009 2.11944 A11 2.06455 -0.00008 0.00000 -0.00014 -0.00014 2.06440 A12 2.07580 -0.00012 0.00000 0.00007 0.00007 2.07587 A13 2.00985 -0.00002 0.00000 -0.00004 -0.00004 2.00981 A14 2.08855 0.00008 0.00000 0.00054 0.00054 2.08909 A15 1.30726 -0.00006 0.00000 -0.00151 -0.00151 1.30574 A16 2.09469 -0.00005 0.00000 0.00040 0.00040 2.09509 A17 2.05202 -0.00002 0.00000 -0.00058 -0.00058 2.05144 A18 1.72393 0.00005 0.00000 0.00003 0.00003 1.72395 A19 2.09017 0.00006 0.00000 -0.00030 -0.00030 2.08987 A20 2.09582 -0.00017 0.00000 -0.00155 -0.00155 2.09427 A21 1.71756 -0.00007 0.00000 -0.00108 -0.00108 1.71648 A22 2.00927 0.00008 0.00000 0.00121 0.00121 2.01049 A23 1.30744 0.00009 0.00000 0.00117 0.00117 1.30860 A24 2.05416 0.00012 0.00000 0.00186 0.00186 2.05602 A25 1.17830 0.00004 0.00000 0.00015 0.00015 1.17845 A26 1.17883 0.00006 0.00000 -0.00032 -0.00032 1.17851 D1 -2.99705 -0.00008 0.00000 -0.00137 -0.00137 -2.99842 D2 0.58349 0.00002 0.00000 0.00009 0.00009 0.58358 D3 -0.09038 -0.00006 0.00000 -0.00134 -0.00134 -0.09172 D4 -2.79302 0.00004 0.00000 0.00012 0.00012 -2.79290 D5 -0.00052 0.00004 0.00000 0.00061 0.00061 0.00009 D6 2.90825 0.00003 0.00000 -0.00015 -0.00015 2.90810 D7 -2.90857 0.00001 0.00000 0.00052 0.00052 -2.90805 D8 0.00020 0.00000 0.00000 -0.00025 -0.00025 -0.00004 D9 -1.76558 0.00004 0.00000 -0.00016 -0.00016 -1.76574 D10 1.79325 0.00012 0.00000 0.00102 0.00102 1.79427 D11 2.99976 0.00003 0.00000 0.00077 0.00077 3.00053 D12 0.09245 0.00003 0.00000 0.00157 0.00157 0.09402 D13 -0.57946 -0.00007 0.00000 -0.00060 -0.00060 -0.58006 D14 2.79641 -0.00007 0.00000 0.00020 0.00020 2.79660 D15 1.76180 0.00008 0.00000 0.00127 0.00127 1.76307 D16 -1.79541 -0.00004 0.00000 -0.00014 -0.00014 -1.79555 D17 0.00205 0.00004 0.00000 0.00115 0.00115 0.00319 D18 2.68431 -0.00002 0.00000 -0.00011 -0.00011 2.68420 D19 -1.34836 -0.00003 0.00000 0.00041 0.00041 -1.34795 D20 -2.67506 0.00000 0.00000 -0.00104 -0.00104 -2.67610 D21 0.00721 -0.00006 0.00000 -0.00230 -0.00230 0.00491 D22 2.25772 -0.00007 0.00000 -0.00178 -0.00178 2.25594 D23 1.35571 0.00001 0.00000 -0.00056 -0.00056 1.35515 D24 -2.24521 -0.00005 0.00000 -0.00182 -0.00182 -2.24703 D25 0.00530 -0.00007 0.00000 -0.00130 -0.00130 0.00400 D26 -2.19676 0.00010 0.00000 0.00156 0.00156 -2.19520 D27 -0.26219 0.00006 0.00000 0.00088 0.00089 -0.26130 D28 2.01832 0.00003 0.00000 0.00105 0.00105 2.01937 D29 -2.03194 0.00016 0.00000 0.00070 0.00070 -2.03123 D30 2.18004 0.00007 0.00000 0.00074 0.00074 2.18079 D31 0.24623 -0.00005 0.00000 -0.00100 -0.00100 0.24523 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004155 0.001800 NO RMS Displacement 0.001176 0.001200 YES Predicted change in Energy=-2.403812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.189794 0.620632 0.383167 2 6 0 1.151714 0.346524 0.349183 3 6 0 0.190005 3.001037 0.356252 4 6 0 -0.664853 1.931276 0.386715 5 6 0 1.765361 1.343339 -1.523760 6 1 0 2.800463 1.157028 -1.307280 7 1 0 1.282683 0.594552 -2.117802 8 6 0 1.290848 2.635060 -1.524684 9 1 0 1.959103 3.448168 -1.311916 10 1 0 0.435685 2.890758 -2.116247 11 1 0 -0.197657 3.994794 0.228820 12 1 0 1.489149 -0.664477 0.214339 13 1 0 1.146562 2.952671 0.835139 14 1 0 1.857091 0.991260 0.832295 15 1 0 -1.709258 2.094732 0.194512 16 1 0 -0.887319 -0.173084 0.188403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369647 0.000000 3 C 2.410664 2.823362 0.000000 4 C 1.394088 2.410967 1.369707 0.000000 5 C 2.825122 2.208647 2.960432 3.146669 0.000000 6 H 3.476632 2.473694 3.603081 3.934145 1.073783 7 H 2.902364 2.482879 3.620229 3.442722 1.070769 8 C 3.144856 2.961104 2.209913 2.823743 1.376120 9 H 3.935229 3.609893 2.472331 3.474400 2.124316 10 H 3.433914 3.614439 2.487121 2.897690 2.124520 11 H 3.377699 3.891678 1.074278 2.121628 3.735664 12 H 2.121051 1.074322 3.891517 3.377480 2.669946 13 H 2.725534 2.651072 1.070828 2.127335 2.921860 14 H 2.128103 1.070813 2.654240 2.728071 2.383983 15 H 2.125401 3.356384 2.110627 1.074449 3.948421 16 H 1.074458 2.110331 3.356165 2.125359 3.502536 6 7 8 9 10 6 H 0.000000 7 H 1.810243 0.000000 8 C 2.123860 2.124977 0.000000 9 H 2.440743 3.041401 1.073769 0.000000 10 H 3.041779 2.447442 1.070809 1.810651 0.000000 11 H 4.404683 4.388586 2.671946 2.706341 2.668211 12 H 2.711596 2.658320 3.735033 4.411820 4.379625 13 H 3.248027 3.781417 2.385469 2.348528 3.036422 14 H 2.344187 3.031567 2.928833 3.262583 3.784493 15 H 4.844816 4.068052 3.499746 4.190225 3.251775 16 H 4.195951 3.258337 3.945219 4.844228 4.055722 11 12 13 14 15 11 H 0.000000 12 H 4.955232 0.000000 13 H 1.805703 3.685990 0.000000 14 H 3.688819 1.805191 2.086143 0.000000 15 H 2.428240 4.224148 3.049945 3.787249 0.000000 16 H 4.224745 2.426879 3.784876 3.049932 2.412180 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 -1.292926 0.698368 0.291155 2 6 0 -0.425907 1.412731 -0.492362 3 6 0 -0.429940 -1.410626 -0.495418 4 6 0 -1.295108 -0.695718 0.289749 5 6 0 1.531451 0.685667 0.227533 6 1 0 2.038829 1.213002 -0.558276 7 1 0 1.429926 1.225900 1.146438 8 6 0 1.528068 -0.690436 0.233448 9 1 0 2.035100 -1.227707 -0.545808 10 1 0 1.419334 -1.221497 1.156910 11 1 0 -0.360273 -2.476902 -0.384618 12 1 0 -0.352584 2.478318 -0.376971 13 1 0 -0.123358 -1.039927 -1.452110 14 1 0 -0.122075 1.046216 -1.451524 15 1 0 -1.831221 -1.204746 1.069438 16 1 0 -1.827506 1.207429 1.071886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4482962 3.6237934 2.3551046 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 227.5811419734 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= 5.69D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000076 -0.000133 -0.001127 Ang= -0.13 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) = -231.603205874 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000230246 -0.000195104 -0.000038147 2 6 0.000521739 -0.000328284 -0.000005971 3 6 0.000173752 0.000323692 -0.000100323 4 6 -0.000199453 0.000090942 -0.000023907 5 6 -0.000010387 0.000229868 -0.000030585 6 1 0.000015359 -0.000028947 -0.000076904 7 1 -0.000093957 0.000058127 -0.000017567 8 6 0.000084339 -0.000266029 0.000141126 9 1 -0.000033451 0.000004929 -0.000024792 10 1 0.000024591 0.000006427 -0.000006583 11 1 -0.000023956 -0.000004194 0.000001510 12 1 -0.000008736 -0.000014453 0.000051309 13 1 -0.000075863 0.000051383 0.000034591 14 1 -0.000128766 0.000053978 0.000049684 15 1 -0.000016269 0.000032722 0.000057006 16 1 0.000001305 -0.000015058 -0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521739 RMS 0.000135388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408957 RMS 0.000094791 Search for a saddle point. Step number 26 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.23418 0.00239 0.01113 0.01809 0.02029 Eigenvalues --- 0.02336 0.02820 0.02980 0.03043 0.03346 Eigenvalues --- 0.03998 0.04528 0.04778 0.05213 0.06615 Eigenvalues --- 0.08764 0.09179 0.10062 0.10397 0.11050 Eigenvalues --- 0.11585 0.12143 0.13279 0.14306 0.15211 Eigenvalues --- 0.16354 0.23025 0.27188 0.29578 0.29862 Eigenvalues --- 0.30454 0.31047 0.37750 0.38904 0.39185 Eigenvalues --- 0.40883 0.41015 0.41116 0.41251 0.49551 Eigenvalues --- 0.52199 0.73494 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.41507 -0.40880 -0.29947 -0.27225 0.26787 R2 D13 D2 R1 D10 1 -0.21778 -0.20654 0.20300 0.19662 0.18209 RFO step: Lambda0=8.886245628D-09 Lambda=-7.91263254D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00873475 RMS(Int)= 0.00003730 Iteration 2 RMS(Cart)= 0.00004603 RMS(Int)= 0.00000892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58826 0.00037 0.00000 0.00263 0.00263 2.59089 R2 2.63445 0.00041 0.00000 0.00215 0.00216 2.63660 R3 2.03043 0.00001 0.00000 0.00002 0.00002 2.03046 R4 2.03017 0.00000 0.00000 0.00005 0.00005 2.03022 R5 2.02354 -0.00003 0.00000 0.00024 0.00024 2.02378 R6 2.58837 0.00027 0.00000 0.00198 0.00198 2.59035 R7 2.03009 0.00000 0.00000 -0.00004 -0.00004 2.03005 R8 2.02357 0.00000 0.00000 0.00012 0.00011 2.02368 R9 2.03041 0.00001 0.00000 0.00001 0.00001 2.03043 R10 2.02916 0.00000 0.00000 -0.00018 -0.00018 2.02897 R11 2.02346 0.00001 0.00000 -0.00012 -0.00012 2.02334 R12 2.60049 -0.00016 0.00000 -0.00238 -0.00239 2.59810 R13 4.50507 0.00009 0.00000 0.00550 0.00549 4.51057 R14 2.02913 -0.00002 0.00000 -0.00005 -0.00005 2.02908 R15 2.02353 -0.00001 0.00000 0.00004 0.00004 2.02358 R16 4.50788 -0.00005 0.00000 0.00122 0.00122 4.50911 A1 2.11997 0.00004 0.00000 -0.00160 -0.00160 2.11836 A2 2.07546 -0.00003 0.00000 0.00064 0.00064 2.07610 A3 2.06433 -0.00001 0.00000 0.00033 0.00033 2.06466 A4 2.09334 0.00005 0.00000 0.00074 0.00074 2.09408 A5 2.11006 -0.00006 0.00000 0.00039 0.00040 2.11046 A6 2.00021 0.00001 0.00000 -0.00277 -0.00278 1.99743 A7 2.09427 0.00002 0.00000 0.00013 0.00014 2.09441 A8 2.10865 -0.00005 0.00000 -0.00260 -0.00262 2.10603 A9 2.00114 0.00001 0.00000 0.00027 0.00027 2.00141 A10 2.11944 0.00009 0.00000 -0.00167 -0.00168 2.11776 A11 2.06440 -0.00003 0.00000 -0.00018 -0.00018 2.06423 A12 2.07587 -0.00007 0.00000 0.00101 0.00101 2.07688 A13 2.00981 0.00003 0.00000 0.00111 0.00110 2.01092 A14 2.08909 0.00004 0.00000 0.00182 0.00181 2.09090 A15 1.30574 0.00001 0.00000 -0.00040 -0.00038 1.30537 A16 2.09509 -0.00009 0.00000 -0.00004 -0.00005 2.09504 A17 2.05144 -0.00001 0.00000 0.00188 0.00188 2.05332 A18 1.72395 0.00008 0.00000 -0.00663 -0.00666 1.71730 A19 2.08987 0.00004 0.00000 -0.00069 -0.00068 2.08919 A20 2.09427 -0.00006 0.00000 -0.00060 -0.00061 2.09367 A21 1.71648 0.00022 0.00000 0.00440 0.00438 1.72086 A22 2.01049 -0.00001 0.00000 0.00035 0.00035 2.01083 A23 1.30860 -0.00007 0.00000 -0.00260 -0.00259 1.30601 A24 2.05602 -0.00010 0.00000 -0.00046 -0.00044 2.05558 A25 1.17845 0.00000 0.00000 -0.00244 -0.00244 1.17601 A26 1.17851 0.00009 0.00000 -0.00113 -0.00112 1.17739 D1 -2.99842 0.00003 0.00000 -0.00678 -0.00678 -3.00520 D2 0.58358 0.00002 0.00000 -0.00182 -0.00181 0.58178 D3 -0.09172 0.00001 0.00000 -0.00982 -0.00982 -0.10154 D4 -2.79290 0.00000 0.00000 -0.00485 -0.00485 -2.79775 D5 0.00009 -0.00001 0.00000 -0.00243 -0.00243 -0.00234 D6 2.90810 -0.00002 0.00000 -0.00637 -0.00637 2.90173 D7 -2.90805 0.00001 0.00000 0.00055 0.00055 -2.90750 D8 -0.00004 0.00001 0.00000 -0.00339 -0.00339 -0.00343 D9 -1.76574 0.00017 0.00000 0.00303 0.00305 -1.76269 D10 1.79427 0.00015 0.00000 0.00697 0.00698 1.80124 D11 3.00053 -0.00004 0.00000 0.00346 0.00346 3.00399 D12 0.09402 -0.00005 0.00000 0.00759 0.00759 0.10160 D13 -0.58006 -0.00008 0.00000 -0.00223 -0.00223 -0.58230 D14 2.79660 -0.00008 0.00000 0.00189 0.00189 2.79850 D15 1.76307 -0.00008 0.00000 0.00383 0.00381 1.76689 D16 -1.79555 -0.00011 0.00000 -0.00157 -0.00157 -1.79713 D17 0.00319 -0.00001 0.00000 -0.00659 -0.00659 -0.00340 D18 2.68420 -0.00007 0.00000 -0.00881 -0.00879 2.67541 D19 -1.34795 -0.00005 0.00000 -0.00602 -0.00600 -1.35395 D20 -2.67610 0.00004 0.00000 -0.01393 -0.01394 -2.69004 D21 0.00491 -0.00002 0.00000 -0.01614 -0.01614 -0.01123 D22 2.25594 0.00000 0.00000 -0.01336 -0.01335 2.24259 D23 1.35515 0.00005 0.00000 -0.01065 -0.01065 1.34450 D24 -2.24703 -0.00001 0.00000 -0.01286 -0.01285 -2.25988 D25 0.00400 0.00001 0.00000 -0.01007 -0.01006 -0.00606 D26 -2.19520 0.00006 0.00000 0.01585 0.01585 -2.17935 D27 -0.26130 0.00010 0.00000 0.01675 0.01676 -0.24455 D28 2.01937 0.00004 0.00000 0.01249 0.01247 2.03185 D29 -2.03123 -0.00002 0.00000 0.00711 0.00713 -2.02410 D30 2.18079 -0.00001 0.00000 0.00887 0.00888 2.18967 D31 0.24523 0.00002 0.00000 0.00964 0.00965 0.25488 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.034067 0.001800 NO RMS Displacement 0.008741 0.001200 NO Predicted change in Energy=-3.961580D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188079 0.618612 0.384430 2 6 0 1.155824 0.349182 0.351480 3 6 0 0.188735 3.000234 0.354077 4 6 0 -0.666350 1.929309 0.384365 5 6 0 1.758737 1.343134 -1.528126 6 1 0 2.792731 1.146556 -1.315958 7 1 0 1.264656 0.598846 -2.118325 8 6 0 1.294061 2.637071 -1.522392 9 1 0 1.968091 3.443445 -1.302476 10 1 0 0.443744 2.902521 -2.116680 11 1 0 -0.199188 3.993908 0.226990 12 1 0 1.497843 -0.661466 0.225654 13 1 0 1.142741 2.951306 0.838098 14 1 0 1.859189 0.998531 0.831620 15 1 0 -1.709911 2.090245 0.185523 16 1 0 -0.883043 -0.177166 0.188857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371041 0.000000 3 C 2.411438 2.821940 0.000000 4 C 1.395231 2.412095 1.370755 0.000000 5 C 2.823632 2.210060 2.958644 3.143608 0.000000 6 H 3.472070 2.468930 3.606374 3.933070 1.073686 7 H 2.893893 2.484776 3.610685 3.429632 1.070708 8 C 3.147520 2.960564 2.207888 2.824864 1.374856 9 H 3.933752 3.601363 2.471177 3.475388 2.122747 10 H 3.445431 3.621935 2.485804 2.904252 2.123038 11 H 3.378984 3.890448 1.074255 2.122635 3.733698 12 H 2.122768 1.074346 3.890798 3.379502 2.676235 13 H 2.723666 2.647266 1.070886 2.126772 2.926548 14 H 2.129701 1.070940 2.650524 2.728503 2.386890 15 H 2.126320 3.357272 2.112190 1.074457 3.940341 16 H 1.074471 2.111982 3.357362 2.126598 3.498335 6 7 8 9 10 6 H 0.000000 7 H 1.810744 0.000000 8 C 2.123738 2.123761 0.000000 9 H 2.440473 3.041739 1.073741 0.000000 10 H 3.040117 2.445571 1.070832 1.810846 0.000000 11 H 4.409045 4.378332 2.670418 2.709128 2.664071 12 H 2.705965 2.671516 3.738654 4.405293 4.393138 13 H 3.258764 3.780128 2.386117 2.346372 3.036724 14 H 2.346381 3.035687 2.923278 3.247126 3.784328 15 H 4.839295 4.047226 3.498548 4.192015 3.255482 16 H 4.186648 3.246212 3.948175 4.843745 4.069440 11 12 13 14 15 11 H 0.000000 12 H 4.955040 0.000000 13 H 1.805892 3.681482 0.000000 14 H 3.684396 1.803707 2.080065 0.000000 15 H 2.430625 4.226489 3.050394 3.787843 0.000000 16 H 4.226935 2.429921 3.783207 3.052089 2.413478 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 -1.298821 0.690016 0.290699 2 6 0 -0.435942 1.408622 -0.495938 3 6 0 -0.418484 -1.413264 -0.494320 4 6 0 -1.289348 -0.705181 0.292562 5 6 0 1.524249 0.695743 0.234690 6 1 0 2.026553 1.237246 -0.544584 7 1 0 1.409592 1.226010 1.157775 8 6 0 1.534645 -0.679055 0.227478 9 1 0 2.042868 -1.203125 -0.559910 10 1 0 1.438338 -1.219368 1.146971 11 1 0 -0.340544 -2.479065 -0.384700 12 1 0 -0.374259 2.475859 -0.389077 13 1 0 -0.120834 -1.039504 -1.452706 14 1 0 -0.127773 1.040549 -1.453261 15 1 0 -1.816387 -1.216641 1.076844 16 1 0 -1.835345 1.196757 1.071624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4474439 3.6234536 2.3566571 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 227.5702254940 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= 5.71D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000280 -0.000100 -0.003884 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=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) = -231.603192873 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000893842 0.000700582 -0.000267333 2 6 -0.000794178 -0.000211122 0.000505142 3 6 -0.000663441 -0.000510427 0.000346250 4 6 0.000769502 -0.000198256 -0.000439707 5 6 0.000386875 -0.001143414 0.000498219 6 1 0.000059729 -0.000006850 -0.000181069 7 1 0.000149945 0.000071124 -0.000272150 8 6 -0.000199461 0.000763241 0.000057685 9 1 0.000013019 0.000101693 -0.000245411 10 1 -0.000111374 0.000092144 0.000213771 11 1 0.000000872 -0.000018254 -0.000170417 12 1 -0.000178799 -0.000044334 -0.000411816 13 1 -0.000055813 0.000208568 -0.000085089 14 1 -0.000325106 0.000133132 -0.000024012 15 1 -0.000015828 0.000104772 0.000298646 16 1 0.000070217 -0.000042600 0.000177292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143414 RMS 0.000384401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075317 RMS 0.000249623 Search for a saddle point. Step number 27 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.23396 0.00335 0.01528 0.01868 0.01991 Eigenvalues --- 0.02313 0.02466 0.02844 0.03219 0.03395 Eigenvalues --- 0.04052 0.04706 0.04829 0.05205 0.06865 Eigenvalues --- 0.08794 0.09194 0.09999 0.10368 0.11008 Eigenvalues --- 0.11546 0.12274 0.13312 0.14229 0.15188 Eigenvalues --- 0.16410 0.23114 0.27042 0.29579 0.29865 Eigenvalues --- 0.30448 0.31036 0.38538 0.39162 0.39268 Eigenvalues --- 0.40888 0.41020 0.41156 0.41448 0.50478 Eigenvalues --- 0.52440 0.73756 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 R12 1 -0.41564 -0.40755 -0.29666 -0.27202 0.26862 R2 D13 D2 R1 D10 1 -0.22007 -0.20524 0.20371 0.19535 0.18105 RFO step: Lambda0=5.209978282D-10 Lambda=-2.93722986D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00549795 RMS(Int)= 0.00001497 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59089 -0.00098 0.00000 -0.00208 -0.00208 2.58882 R2 2.63660 -0.00047 0.00000 -0.00169 -0.00169 2.63492 R3 2.03046 -0.00005 0.00000 -0.00002 -0.00002 2.03043 R4 2.03022 0.00003 0.00000 -0.00004 -0.00004 2.03018 R5 2.02378 0.00001 0.00000 -0.00029 -0.00029 2.02349 R6 2.59035 -0.00073 0.00000 -0.00167 -0.00167 2.58868 R7 2.03005 0.00000 0.00000 0.00005 0.00005 2.03010 R8 2.02368 -0.00005 0.00000 -0.00014 -0.00014 2.02354 R9 2.03043 -0.00002 0.00000 0.00001 0.00001 2.03044 R10 2.02897 0.00002 0.00000 0.00017 0.00017 2.02914 R11 2.02334 0.00003 0.00000 0.00017 0.00017 2.02352 R12 2.59810 0.00108 0.00000 0.00179 0.00179 2.59989 R13 4.51057 -0.00006 0.00000 -0.00541 -0.00542 4.50515 R14 2.02908 0.00003 0.00000 0.00006 0.00006 2.02914 R15 2.02358 -0.00001 0.00000 -0.00009 -0.00009 2.02349 R16 4.50911 -0.00002 0.00000 -0.00037 -0.00037 4.50874 A1 2.11836 0.00048 0.00000 0.00138 0.00138 2.11974 A2 2.07610 -0.00028 0.00000 -0.00070 -0.00070 2.07540 A3 2.06466 -0.00017 0.00000 -0.00014 -0.00014 2.06452 A4 2.09408 -0.00007 0.00000 -0.00065 -0.00065 2.09343 A5 2.11046 -0.00035 0.00000 -0.00072 -0.00072 2.10974 A6 1.99743 0.00044 0.00000 0.00298 0.00297 2.00040 A7 2.09441 0.00005 0.00000 -0.00028 -0.00028 2.09413 A8 2.10603 -0.00007 0.00000 0.00291 0.00290 2.10893 A9 2.00141 0.00005 0.00000 -0.00058 -0.00058 2.00083 A10 2.11776 0.00032 0.00000 0.00182 0.00181 2.11958 A11 2.06423 -0.00006 0.00000 0.00041 0.00041 2.06464 A12 2.07688 -0.00023 0.00000 -0.00134 -0.00134 2.07554 A13 2.01092 -0.00005 0.00000 -0.00102 -0.00103 2.00989 A14 2.09090 0.00011 0.00000 -0.00143 -0.00144 2.08946 A15 1.30537 0.00026 0.00000 0.00178 0.00179 1.30716 A16 2.09504 -0.00012 0.00000 -0.00038 -0.00039 2.09465 A17 2.05332 0.00010 0.00000 0.00014 0.00014 2.05346 A18 1.71730 -0.00012 0.00000 0.00378 0.00377 1.72107 A19 2.08919 0.00015 0.00000 0.00060 0.00060 2.08979 A20 2.09367 -0.00003 0.00000 0.00123 0.00123 2.09489 A21 1.72086 0.00011 0.00000 -0.00122 -0.00122 1.71964 A22 2.01083 -0.00011 0.00000 -0.00068 -0.00068 2.01015 A23 1.30601 0.00001 0.00000 0.00073 0.00073 1.30674 A24 2.05558 -0.00012 0.00000 -0.00194 -0.00193 2.05365 A25 1.17601 0.00016 0.00000 0.00235 0.00235 1.17836 A26 1.17739 0.00005 0.00000 0.00085 0.00085 1.17824 D1 -3.00520 0.00016 0.00000 0.00581 0.00581 -2.99939 D2 0.58178 -0.00002 0.00000 0.00090 0.00090 0.58268 D3 -0.10154 0.00027 0.00000 0.00840 0.00840 -0.09314 D4 -2.79775 0.00009 0.00000 0.00349 0.00349 -2.79426 D5 -0.00234 0.00004 0.00000 0.00122 0.00122 -0.00112 D6 2.90173 0.00015 0.00000 0.00532 0.00532 2.90705 D7 -2.90750 -0.00005 0.00000 -0.00128 -0.00128 -2.90878 D8 -0.00343 0.00005 0.00000 0.00282 0.00283 -0.00061 D9 -1.76269 -0.00009 0.00000 -0.00215 -0.00214 -1.76483 D10 1.80124 -0.00014 0.00000 -0.00600 -0.00599 1.79525 D11 3.00399 -0.00010 0.00000 -0.00404 -0.00405 2.99994 D12 0.10160 -0.00023 0.00000 -0.00841 -0.00841 0.09319 D13 -0.58230 -0.00002 0.00000 0.00112 0.00112 -0.58118 D14 2.79850 -0.00014 0.00000 -0.00325 -0.00325 2.79525 D15 1.76689 -0.00013 0.00000 -0.00319 -0.00319 1.76370 D16 -1.79713 -0.00005 0.00000 0.00173 0.00172 -1.79540 D17 -0.00340 -0.00001 0.00000 0.00192 0.00192 -0.00147 D18 2.67541 0.00000 0.00000 0.00455 0.00455 2.67996 D19 -1.35395 -0.00009 0.00000 0.00173 0.00174 -1.35222 D20 -2.69004 0.00017 0.00000 0.00923 0.00922 -2.68082 D21 -0.01123 0.00018 0.00000 0.01186 0.01186 0.00062 D22 2.24259 0.00009 0.00000 0.00904 0.00904 2.25163 D23 1.34450 0.00023 0.00000 0.00603 0.00603 1.35053 D24 -2.25988 0.00023 0.00000 0.00866 0.00866 -2.25122 D25 -0.00606 0.00015 0.00000 0.00584 0.00585 -0.00021 D26 -2.17935 -0.00011 0.00000 -0.00941 -0.00941 -2.18876 D27 -0.24455 -0.00005 0.00000 -0.00977 -0.00977 -0.25432 D28 2.03185 -0.00025 0.00000 -0.00710 -0.00710 2.02474 D29 -2.02410 0.00020 0.00000 -0.00208 -0.00208 -2.02618 D30 2.18967 0.00007 0.00000 -0.00300 -0.00299 2.18667 D31 0.25488 0.00018 0.00000 -0.00274 -0.00273 0.25214 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.021485 0.001800 NO RMS Displacement 0.005495 0.001200 NO Predicted change in Energy=-1.470352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188886 0.619960 0.383706 2 6 0 1.153234 0.347371 0.349769 3 6 0 0.188495 3.001197 0.355671 4 6 0 -0.665308 1.930379 0.385978 5 6 0 1.763163 1.342366 -1.525061 6 1 0 2.798156 1.152020 -1.311640 7 1 0 1.276025 0.596042 -2.118615 8 6 0 1.293060 2.635359 -1.523468 9 1 0 1.963728 3.445642 -1.307516 10 1 0 0.439555 2.895944 -2.115251 11 1 0 -0.200244 3.994340 0.226698 12 1 0 1.491950 -0.663453 0.216804 13 1 0 1.144265 2.954825 0.836284 14 1 0 1.857714 0.994083 0.831489 15 1 0 -1.709693 2.092935 0.192834 16 1 0 -0.885432 -0.174742 0.189455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369942 0.000000 3 C 2.411118 2.823748 0.000000 4 C 1.394338 2.411290 1.369872 0.000000 5 C 2.824138 2.208397 2.961158 3.145679 0.000000 6 H 3.475586 2.472551 3.606898 3.934886 1.073774 7 H 2.899680 2.483916 3.617954 3.438345 1.070799 8 C 3.145681 2.960314 2.210219 2.824568 1.375802 9 H 3.934267 3.605937 2.472889 3.475022 2.123987 10 H 3.437997 3.616751 2.485874 2.899859 2.124586 11 H 3.378049 3.891970 1.074283 2.121695 3.735852 12 H 2.121371 1.074324 3.892035 3.377920 2.670385 13 H 2.726483 2.652470 1.070811 2.127632 2.925579 14 H 2.128156 1.070786 2.653527 2.727777 2.384023 15 H 2.125780 3.356780 2.110585 1.074462 3.946548 16 H 1.074459 2.110560 3.356715 2.125702 3.500891 6 7 8 9 10 6 H 0.000000 7 H 1.810305 0.000000 8 C 2.123789 2.124455 0.000000 9 H 2.440694 3.041552 1.073773 0.000000 10 H 3.041391 2.447293 1.070786 1.810444 0.000000 11 H 4.408590 4.385008 2.672053 2.708812 2.664685 12 H 2.708921 2.662167 3.735005 4.408036 4.383528 13 H 3.255617 3.783207 2.385923 2.346977 3.035069 14 H 2.345714 3.033136 2.925482 3.255261 3.783058 15 H 4.844529 4.061773 3.500920 4.192241 3.254435 16 H 4.193137 3.254718 3.946720 4.844153 4.061573 11 12 13 14 15 11 H 0.000000 12 H 4.955668 0.000000 13 H 1.805516 3.687354 0.000000 14 H 3.688157 1.805282 2.086515 0.000000 15 H 2.427946 4.224780 3.049911 3.787050 0.000000 16 H 4.225176 2.427248 3.785796 3.050116 2.412836 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 -1.292908 0.699054 0.290406 2 6 0 -0.425192 1.412331 -0.493843 3 6 0 -0.430468 -1.411413 -0.494207 4 6 0 -1.295103 -0.695282 0.290722 5 6 0 1.530555 0.685763 0.230153 6 1 0 2.038934 1.216968 -0.552383 7 1 0 1.426253 1.222063 1.151084 8 6 0 1.528828 -0.690037 0.230944 9 1 0 2.034620 -1.223722 -0.551579 10 1 0 1.422625 -1.225227 1.152289 11 1 0 -0.360549 -2.477482 -0.381559 12 1 0 -0.352318 2.478179 -0.380578 13 1 0 -0.125162 -1.042741 -1.452072 14 1 0 -0.120512 1.043769 -1.451922 15 1 0 -1.830728 -1.203570 1.071246 16 1 0 -1.827440 1.209263 1.070422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473738 3.6239268 2.3550588 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 227.5728706650 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= 5.69D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000338 0.000099 0.003886 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=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) = -231.603207706 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000012458 -0.000043194 -0.000066639 2 6 0.000168957 -0.000232047 0.000038396 3 6 0.000038794 0.000179130 -0.000051381 4 6 -0.000020062 0.000071133 -0.000008697 5 6 0.000055828 -0.000017814 -0.000064829 6 1 0.000000200 -0.000032530 -0.000018352 7 1 -0.000030802 0.000048937 -0.000033677 8 6 0.000015924 0.000076080 0.000151976 9 1 0.000004938 0.000008622 -0.000095251 10 1 -0.000013921 -0.000049091 0.000006077 11 1 -0.000037349 -0.000007959 0.000001461 12 1 -0.000012811 -0.000003780 0.000010285 13 1 -0.000040552 -0.000012277 0.000007883 14 1 -0.000098418 0.000029547 0.000063944 15 1 -0.000011411 -0.000015185 0.000047085 16 1 -0.000006857 0.000000427 0.000011720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232047 RMS 0.000065760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175222 RMS 0.000051927 Search for a saddle point. Step number 28 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.23169 0.00476 0.01836 0.01904 0.02116 Eigenvalues --- 0.02331 0.02613 0.02956 0.03410 0.03725 Eigenvalues --- 0.04009 0.04631 0.04873 0.05283 0.06921 Eigenvalues --- 0.08807 0.09219 0.10032 0.10504 0.10982 Eigenvalues --- 0.11609 0.12330 0.13264 0.13937 0.15138 Eigenvalues --- 0.16359 0.23168 0.26590 0.29580 0.29865 Eigenvalues --- 0.30444 0.30955 0.38454 0.39154 0.39290 Eigenvalues --- 0.40890 0.41018 0.41167 0.41471 0.50751 Eigenvalues --- 0.52513 0.68305 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 -0.41409 -0.41090 -0.29279 -0.27741 0.26863 R2 D13 D2 R1 D10 1 -0.22418 -0.21487 0.19803 0.19299 0.17542 RFO step: Lambda0=7.905210792D-10 Lambda=-8.36337459D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061782 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58882 0.00009 0.00000 0.00002 0.00002 2.58884 R2 2.63492 0.00018 0.00000 0.00013 0.00013 2.63505 R3 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R4 2.03018 0.00000 0.00000 -0.00004 -0.00004 2.03014 R5 2.02349 0.00000 0.00000 -0.00006 -0.00006 2.02343 R6 2.58868 0.00008 0.00000 0.00019 0.00019 2.58887 R7 2.03010 0.00001 0.00000 0.00003 0.00003 2.03013 R8 2.02354 0.00001 0.00000 0.00003 0.00003 2.02357 R9 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R10 2.02914 0.00000 0.00000 -0.00002 -0.00002 2.02911 R11 2.02352 0.00000 0.00000 -0.00003 -0.00003 2.02349 R12 2.59989 0.00008 0.00000 -0.00006 -0.00006 2.59983 R13 4.50515 0.00009 0.00000 0.00112 0.00112 4.50627 R14 2.02914 -0.00001 0.00000 -0.00001 -0.00001 2.02913 R15 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R16 4.50874 -0.00002 0.00000 0.00039 0.00039 4.50913 A1 2.11974 0.00009 0.00000 0.00023 0.00023 2.11997 A2 2.07540 -0.00003 0.00000 0.00011 0.00011 2.07551 A3 2.06452 -0.00005 0.00000 -0.00022 -0.00022 2.06429 A4 2.09343 0.00004 0.00000 0.00022 0.00022 2.09365 A5 2.10974 -0.00008 0.00000 -0.00015 -0.00015 2.10959 A6 2.00040 0.00004 0.00000 0.00033 0.00033 2.00073 A7 2.09413 0.00000 0.00000 -0.00044 -0.00044 2.09369 A8 2.10893 -0.00006 0.00000 0.00013 0.00013 2.10905 A9 2.00083 0.00005 0.00000 -0.00010 -0.00010 2.00073 A10 2.11958 0.00011 0.00000 0.00028 0.00028 2.11986 A11 2.06464 -0.00007 0.00000 -0.00035 -0.00035 2.06429 A12 2.07554 -0.00003 0.00000 0.00002 0.00002 2.07556 A13 2.00989 0.00001 0.00000 0.00028 0.00028 2.01017 A14 2.08946 0.00005 0.00000 0.00028 0.00028 2.08974 A15 1.30716 0.00001 0.00000 -0.00031 -0.00031 1.30685 A16 2.09465 -0.00008 0.00000 -0.00014 -0.00014 2.09452 A17 2.05346 -0.00001 0.00000 -0.00054 -0.00054 2.05293 A18 1.72107 0.00006 0.00000 0.00004 0.00004 1.72111 A19 2.08979 0.00005 0.00000 0.00000 0.00000 2.08979 A20 2.09489 -0.00008 0.00000 -0.00039 -0.00039 2.09450 A21 1.71964 0.00010 0.00000 0.00053 0.00053 1.72016 A22 2.01015 0.00001 0.00000 -0.00018 -0.00018 2.00997 A23 1.30674 0.00000 0.00000 0.00071 0.00071 1.30745 A24 2.05365 -0.00003 0.00000 0.00012 0.00012 2.05377 A25 1.17836 0.00005 0.00000 -0.00094 -0.00094 1.17741 A26 1.17824 0.00009 0.00000 0.00065 0.00065 1.17889 D1 -2.99939 0.00001 0.00000 0.00024 0.00024 -2.99914 D2 0.58268 0.00001 0.00000 -0.00090 -0.00090 0.58178 D3 -0.09314 0.00002 0.00000 0.00082 0.00082 -0.09232 D4 -2.79426 0.00002 0.00000 -0.00032 -0.00032 -2.79458 D5 -0.00112 0.00001 0.00000 0.00094 0.00094 -0.00018 D6 2.90705 0.00002 0.00000 0.00070 0.00070 2.90776 D7 -2.90878 0.00000 0.00000 0.00032 0.00032 -2.90846 D8 -0.00061 0.00001 0.00000 0.00009 0.00009 -0.00052 D9 -1.76483 0.00009 0.00000 0.00093 0.00093 -1.76390 D10 1.79525 0.00008 0.00000 -0.00013 -0.00013 1.79512 D11 2.99994 -0.00002 0.00000 -0.00038 -0.00038 2.99956 D12 0.09319 -0.00002 0.00000 -0.00010 -0.00010 0.09310 D13 -0.58118 -0.00004 0.00000 -0.00151 -0.00151 -0.58269 D14 2.79525 -0.00004 0.00000 -0.00123 -0.00123 2.79403 D15 1.76370 -0.00004 0.00000 0.00069 0.00069 1.76439 D16 -1.79540 -0.00007 0.00000 -0.00046 -0.00046 -1.79587 D17 -0.00147 0.00003 0.00000 0.00223 0.00223 0.00075 D18 2.67996 -0.00002 0.00000 0.00077 0.00077 2.68073 D19 -1.35222 -0.00003 0.00000 0.00112 0.00112 -1.35110 D20 -2.68082 0.00006 0.00000 0.00113 0.00113 -2.67968 D21 0.00062 0.00001 0.00000 -0.00033 -0.00033 0.00029 D22 2.25163 0.00000 0.00000 0.00002 0.00002 2.25165 D23 1.35053 0.00008 0.00000 0.00190 0.00190 1.35243 D24 -2.25122 0.00002 0.00000 0.00044 0.00044 -2.25078 D25 -0.00021 0.00001 0.00000 0.00079 0.00079 0.00058 D26 -2.18876 0.00003 0.00000 -0.00034 -0.00034 -2.18910 D27 -0.25432 0.00005 0.00000 -0.00012 -0.00012 -0.25444 D28 2.02474 -0.00001 0.00000 -0.00062 -0.00062 2.02413 D29 -2.02618 0.00003 0.00000 -0.00024 -0.00024 -2.02642 D30 2.18667 0.00001 0.00000 -0.00014 -0.00014 2.18653 D31 0.25214 -0.00001 0.00000 -0.00025 -0.00025 0.25189 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-4.177597D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3943 -DE/DX = 0.0002 ! ! R3 R(1,16) 1.0745 -DE/DX = 0.0 ! ! R4 R(2,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0708 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3699 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.0743 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0708 -DE/DX = 0.0 ! ! R9 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0738 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3758 -DE/DX = 0.0001 ! ! R13 R(5,14) 2.384 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.0738 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0708 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3859 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.4522 -DE/DX = 0.0001 ! ! A2 A(2,1,16) 118.9117 -DE/DX = 0.0 ! ! A3 A(4,1,16) 118.288 -DE/DX = -0.0001 ! ! A4 A(1,2,12) 119.9447 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.8791 -DE/DX = -0.0001 ! ! A6 A(12,2,14) 114.6147 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9849 -DE/DX = 0.0 ! ! A8 A(4,3,13) 120.8325 -DE/DX = -0.0001 ! ! A9 A(11,3,13) 114.6392 -DE/DX = 0.0001 ! ! A10 A(1,4,3) 121.4428 -DE/DX = 0.0001 ! ! A11 A(1,4,15) 118.295 -DE/DX = -0.0001 ! ! A12 A(3,4,15) 118.9198 -DE/DX = 0.0 ! ! A13 A(6,5,7) 115.1583 -DE/DX = 0.0 ! ! A14 A(6,5,8) 119.7173 -DE/DX = 0.0 ! ! A15 A(6,5,14) 74.8948 -DE/DX = 0.0 ! ! A16 A(7,5,8) 120.0148 -DE/DX = -0.0001 ! ! A17 A(7,5,14) 117.6548 -DE/DX = 0.0 ! ! A18 A(8,5,14) 98.6098 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 119.7362 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.0284 -DE/DX = -0.0001 ! ! A21 A(5,8,13) 98.5279 -DE/DX = 0.0001 ! ! A22 A(9,8,10) 115.1733 -DE/DX = 0.0 ! ! A23 A(9,8,13) 74.8708 -DE/DX = 0.0 ! ! A24 A(10,8,13) 117.6653 -DE/DX = 0.0 ! ! A25 A(3,13,8) 67.5148 -DE/DX = 0.0001 ! ! A26 A(2,14,5) 67.5082 -DE/DX = 0.0001 ! ! D1 D(4,1,2,12) -171.8522 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 33.3851 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) -5.3366 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) -160.0994 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.0639 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 166.5619 -DE/DX = 0.0 ! ! D7 D(16,1,4,3) -166.6608 -DE/DX = 0.0 ! ! D8 D(16,1,4,15) -0.0349 -DE/DX = 0.0 ! ! D9 D(1,2,14,5) -101.1173 -DE/DX = 0.0001 ! ! D10 D(12,2,14,5) 102.8603 -DE/DX = 0.0001 ! ! D11 D(11,3,4,1) 171.8842 -DE/DX = 0.0 ! ! D12 D(11,3,4,15) 5.3396 -DE/DX = 0.0 ! ! D13 D(13,3,4,1) -33.2993 -DE/DX = 0.0 ! ! D14 D(13,3,4,15) 160.1561 -DE/DX = 0.0 ! ! D15 D(4,3,13,8) 101.0525 -DE/DX = 0.0 ! ! D16 D(11,3,13,8) -102.869 -DE/DX = -0.0001 ! ! D17 D(6,5,8,9) -0.0845 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 153.5505 -DE/DX = 0.0 ! ! D19 D(6,5,8,13) -77.4763 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -153.5994 -DE/DX = 0.0001 ! ! D21 D(7,5,8,10) 0.0356 -DE/DX = 0.0 ! ! D22 D(7,5,8,13) 129.0087 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 77.3796 -DE/DX = 0.0001 ! ! D24 D(14,5,8,10) -128.9854 -DE/DX = 0.0 ! ! D25 D(14,5,8,13) -0.0122 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) -125.4068 -DE/DX = 0.0 ! ! D27 D(7,5,14,2) -14.5712 -DE/DX = 0.0001 ! ! D28 D(8,5,14,2) 116.0093 -DE/DX = 0.0 ! ! D29 D(5,8,13,3) -116.0914 -DE/DX = 0.0 ! ! D30 D(9,8,13,3) 125.2872 -DE/DX = 0.0 ! ! D31 D(10,8,13,3) 14.4466 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188886 0.619960 0.383706 2 6 0 1.153234 0.347371 0.349769 3 6 0 0.188495 3.001197 0.355671 4 6 0 -0.665308 1.930379 0.385978 5 6 0 1.763163 1.342366 -1.525061 6 1 0 2.798156 1.152020 -1.311640 7 1 0 1.276025 0.596042 -2.118615 8 6 0 1.293060 2.635359 -1.523468 9 1 0 1.963728 3.445642 -1.307516 10 1 0 0.439555 2.895944 -2.115251 11 1 0 -0.200244 3.994340 0.226698 12 1 0 1.491950 -0.663453 0.216804 13 1 0 1.144265 2.954825 0.836284 14 1 0 1.857714 0.994083 0.831489 15 1 0 -1.709693 2.092935 0.192834 16 1 0 -0.885432 -0.174742 0.189455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369942 0.000000 3 C 2.411118 2.823748 0.000000 4 C 1.394338 2.411290 1.369872 0.000000 5 C 2.824138 2.208397 2.961158 3.145679 0.000000 6 H 3.475586 2.472551 3.606898 3.934886 1.073774 7 H 2.899680 2.483916 3.617954 3.438345 1.070799 8 C 3.145681 2.960314 2.210219 2.824568 1.375802 9 H 3.934267 3.605937 2.472889 3.475022 2.123987 10 H 3.437997 3.616751 2.485874 2.899859 2.124586 11 H 3.378049 3.891970 1.074283 2.121695 3.735852 12 H 2.121371 1.074324 3.892035 3.377920 2.670385 13 H 2.726483 2.652470 1.070811 2.127632 2.925579 14 H 2.128156 1.070786 2.653527 2.727777 2.384023 15 H 2.125780 3.356780 2.110585 1.074462 3.946548 16 H 1.074459 2.110560 3.356715 2.125702 3.500891 6 7 8 9 10 6 H 0.000000 7 H 1.810305 0.000000 8 C 2.123789 2.124455 0.000000 9 H 2.440694 3.041552 1.073773 0.000000 10 H 3.041391 2.447293 1.070786 1.810444 0.000000 11 H 4.408590 4.385008 2.672053 2.708812 2.664685 12 H 2.708921 2.662167 3.735005 4.408036 4.383528 13 H 3.255617 3.783207 2.385923 2.346977 3.035069 14 H 2.345714 3.033136 2.925482 3.255261 3.783058 15 H 4.844529 4.061773 3.500920 4.192241 3.254435 16 H 4.193137 3.254718 3.946720 4.844153 4.061573 11 12 13 14 15 11 H 0.000000 12 H 4.955668 0.000000 13 H 1.805516 3.687354 0.000000 14 H 3.688157 1.805282 2.086515 0.000000 15 H 2.427946 4.224780 3.049911 3.787050 0.000000 16 H 4.225176 2.427248 3.785796 3.050116 2.412836 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 -1.292908 0.699054 0.290406 2 6 0 -0.425192 1.412331 -0.493843 3 6 0 -0.430468 -1.411413 -0.494207 4 6 0 -1.295103 -0.695282 0.290722 5 6 0 1.530555 0.685763 0.230153 6 1 0 2.038934 1.216968 -0.552383 7 1 0 1.426253 1.222063 1.151084 8 6 0 1.528828 -0.690037 0.230944 9 1 0 2.034620 -1.223722 -0.551579 10 1 0 1.422625 -1.225227 1.152289 11 1 0 -0.360549 -2.477482 -0.381559 12 1 0 -0.352318 2.478179 -0.380578 13 1 0 -0.125162 -1.042741 -1.452072 14 1 0 -0.120512 1.043769 -1.451922 15 1 0 -1.830728 -1.203570 1.071246 16 1 0 -1.827440 1.209263 1.070422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473738 3.6239268 2.3550588 ********************************************************************** 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 -- -11.17185 -11.17137 -11.16236 -11.16213 -11.15593 Alpha occ. eigenvalues -- -11.15553 -1.09761 -1.01494 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79321 -0.71239 -0.67583 -0.63972 -0.59524 Alpha occ. eigenvalues -- -0.56723 -0.56488 -0.51455 -0.50037 -0.48109 Alpha occ. eigenvalues -- -0.47765 -0.30294 -0.30090 Alpha virt. eigenvalues -- 0.14247 0.17298 0.26623 0.28088 0.31644 Alpha virt. eigenvalues -- 0.32854 0.33406 0.33554 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39625 0.43794 0.44681 0.49575 0.53397 Alpha virt. eigenvalues -- 0.60234 0.66385 0.83954 0.88189 0.92829 Alpha virt. eigenvalues -- 0.97466 1.00370 1.00717 1.02734 1.06611 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10658 1.12716 1.18699 Alpha virt. eigenvalues -- 1.20806 1.30183 1.32007 1.32444 1.33316 Alpha virt. eigenvalues -- 1.37298 1.38081 1.39953 1.42610 1.44099 Alpha virt. eigenvalues -- 1.47248 1.52613 1.57264 1.63123 1.67553 Alpha virt. eigenvalues -- 1.78638 1.88041 1.92917 2.21322 2.29860 Alpha virt. eigenvalues -- 2.77371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237707 0.464959 -0.102068 0.426677 -0.028727 0.000494 2 C 0.464959 5.308419 -0.029814 -0.102025 0.057039 -0.010833 3 C -0.102068 -0.029814 5.308024 0.464934 -0.016146 0.001093 4 C 0.426677 -0.102025 0.464934 5.237675 -0.023484 0.000117 5 C -0.028727 0.057039 -0.016146 -0.023484 5.343964 0.392444 6 H 0.000494 -0.010833 0.001093 0.000117 0.392444 0.478688 7 H -0.003430 -0.010090 0.000840 0.000716 0.396599 -0.024577 8 C -0.023526 -0.016226 0.057163 -0.028587 0.439504 -0.049578 9 H 0.000116 0.001095 -0.010795 0.000491 -0.049578 -0.002421 10 H 0.000714 0.000839 -0.010007 -0.003419 -0.046065 0.002163 11 H 0.003349 0.000196 0.391044 -0.046077 0.000407 -0.000009 12 H -0.046124 0.391022 0.000196 0.003355 -0.005163 -0.000033 13 H 0.000358 -0.000059 0.400340 -0.053661 -0.004679 0.000161 14 H -0.053545 0.400326 -0.000054 0.000368 -0.018259 -0.001625 15 H -0.038875 0.002420 -0.038980 0.406071 -0.000029 0.000001 16 H 0.406108 -0.039002 0.002424 -0.038899 0.000677 -0.000007 7 8 9 10 11 12 1 C -0.003430 -0.023526 0.000116 0.000714 0.003349 -0.046124 2 C -0.010090 -0.016226 0.001095 0.000839 0.000196 0.391022 3 C 0.000840 0.057163 -0.010795 -0.010007 0.391044 0.000196 4 C 0.000716 -0.028587 0.000491 -0.003419 -0.046077 0.003355 5 C 0.396599 0.439504 -0.049578 -0.046065 0.000407 -0.005163 6 H -0.024577 -0.049578 -0.002421 0.002163 -0.000009 -0.000033 7 H 0.461642 -0.046058 0.002162 -0.002507 -0.000011 -0.000226 8 C -0.046058 5.343286 0.392448 0.396602 -0.005133 0.000410 9 H 0.002162 0.392448 0.478636 -0.024563 -0.000036 -0.000009 10 H -0.002507 0.396602 -0.024563 0.461605 -0.000222 -0.000011 11 H -0.000011 -0.005133 -0.000036 -0.000222 0.470298 -0.000001 12 H -0.000226 0.000410 -0.000009 -0.000011 -0.000001 0.470446 13 H 0.000012 -0.018123 -0.001613 0.000589 -0.024184 -0.000035 14 H 0.000594 -0.004693 0.000162 0.000012 -0.000035 -0.024211 15 H 0.000006 0.000679 -0.000007 0.000067 -0.002543 -0.000044 16 H 0.000068 -0.000030 0.000001 0.000006 -0.000044 -0.002552 13 14 15 16 1 C 0.000358 -0.053545 -0.038875 0.406108 2 C -0.000059 0.400326 0.002420 -0.039002 3 C 0.400340 -0.000054 -0.038980 0.002424 4 C -0.053661 0.000368 0.406071 -0.038899 5 C -0.004679 -0.018259 -0.000029 0.000677 6 H 0.000161 -0.001625 0.000001 -0.000007 7 H 0.000012 0.000594 0.000006 0.000068 8 C -0.018123 -0.004693 0.000679 -0.000030 9 H -0.001613 0.000162 -0.000007 0.000001 10 H 0.000589 0.000012 0.000067 0.000006 11 H -0.024184 -0.000035 -0.002543 -0.000044 12 H -0.000035 -0.024211 -0.000044 -0.002552 13 H 0.464917 0.004272 0.001902 0.000042 14 H 0.004272 0.464878 0.000042 0.001901 15 H 0.001902 0.000042 0.451088 -0.001632 16 H 0.000042 0.001901 -0.001632 0.451134 Mulliken charges: 1 1 C -0.244188 2 C -0.418265 3 C -0.418193 4 C -0.244252 5 C -0.438503 6 H 0.213923 7 H 0.224262 8 C -0.438139 9 H 0.213910 10 H 0.224196 11 H 0.213000 12 H 0.212979 13 H 0.229762 14 H 0.229870 15 H 0.219833 16 H 0.219807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024381 2 C 0.024584 3 C 0.024568 4 C -0.024420 5 C -0.000318 8 C -0.000033 Electronic spatial extent (au): = 597.1422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5730 Y= -0.0011 Z= -0.0644 Tot= 0.5766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4430 YY= -35.8814 ZZ= -37.4473 XY= 0.0110 XZ= -3.1341 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8524 YY= 2.7091 ZZ= 1.1433 XY= 0.0110 XZ= -3.1341 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5762 YYY= -0.0136 ZZZ= -0.4211 XYY= 1.5894 XXY= 0.0053 XXZ= 2.4961 XZZ= 1.1492 YZZ= -0.0041 YYZ= 1.1612 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2291 YYYY= -301.7596 ZZZZ= -99.5567 XXXY= 0.0529 XXXZ= -20.6101 YYYX= 0.0455 YYYZ= 0.0395 ZZZX= -4.3779 ZZZY= -0.0019 XXYY= -119.1727 XXZZ= -80.1962 YYZZ= -69.6373 XXYZ= 0.0111 YYXZ= -5.4929 ZZXY= 0.0051 N-N= 2.275728706650D+02 E-N=-9.934469156651D+02 KE= 2.311855470792D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RHF|3-21G|C6H10|LT611|29-Nov-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.1888857038,0.6199604936,0.3837056301|C,1.15323393 06,0.3473706274,0.3497690494|C,0.1884945651,3.0011974223,0.3556714599| C,-0.6653078692,1.9303785281,0.3859777104|C,1.763162934,1.3423659777,- 1.5250607451|H,2.7981555492,1.1520200795,-1.3116397167|H,1.2760250804, 0.5960417146,-2.1186154793|C,1.2930602418,2.6353593919,-1.523467946|H, 1.9637282934,3.4456417494,-1.3075164403|H,0.4395551158,2.895944001,-2. 1152512221|H,-0.2002439007,3.9943395665,0.2266984332|H,1.4919498552,-0 .6634525687,0.2168036082|H,1.1442646491,2.954825352,0.8362842066|H,1.8 577140049,0.9940828754,0.8314886796|H,-1.7096925709,2.0929352105,0.192 8339404|H,-0.8854322349,-0.1747418712,0.1894545016||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6032077|RMSD=3.964e-009|RMSF=6.576e-005|Dipol e=0.1694406,0.0618999,-0.1375803|Quadrupole=1.3323332,1.9213191,-3.253 6522,-0.2516375,1.8362783,0.6776591|PG=C01 [X(C6H10)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:21:20 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\TS_guess_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1888857038,0.6199604936,0.3837056301 C,0,1.1532339306,0.3473706274,0.3497690494 C,0,0.1884945651,3.0011974223,0.3556714599 C,0,-0.6653078692,1.9303785281,0.3859777104 C,0,1.763162934,1.3423659777,-1.5250607451 H,0,2.7981555492,1.1520200795,-1.3116397167 H,0,1.2760250804,0.5960417146,-2.1186154793 C,0,1.2930602418,2.6353593919,-1.523467946 H,0,1.9637282934,3.4456417494,-1.3075164403 H,0,0.4395551158,2.895944001,-2.1152512221 H,0,-0.2002439007,3.9943395665,0.2266984332 H,0,1.4919498552,-0.6634525687,0.2168036082 H,0,1.1442646491,2.954825352,0.8362842066 H,0,1.8577140049,0.9940828754,0.8314886796 H,0,-1.7096925709,2.0929352105,0.1928339404 H,0,-0.8854322349,-0.1747418712,0.1894545016 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3699 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3943 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0708 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3699 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0708 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0745 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0738 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.3758 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.384 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0738 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.3859 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4522 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 118.9117 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 118.288 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 119.9447 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.8791 calculate D2E/DX2 analytically ! ! A6 A(12,2,14) 114.6147 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 119.9849 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 120.8325 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 114.6392 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.4428 calculate D2E/DX2 analytically ! ! A11 A(1,4,15) 118.295 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 118.9198 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 115.1583 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 119.7173 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 74.8948 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 120.0148 calculate D2E/DX2 analytically ! ! A17 A(7,5,14) 117.6548 calculate D2E/DX2 analytically ! ! A18 A(8,5,14) 98.6098 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.7362 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 120.0284 calculate D2E/DX2 analytically ! ! A21 A(5,8,13) 98.5279 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 115.1733 calculate D2E/DX2 analytically ! ! A23 A(9,8,13) 74.8708 calculate D2E/DX2 analytically ! ! A24 A(10,8,13) 117.6653 calculate D2E/DX2 analytically ! ! A25 A(3,13,8) 67.5148 calculate D2E/DX2 analytically ! ! A26 A(2,14,5) 67.5082 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -171.8522 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 33.3851 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) -5.3366 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) -160.0994 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.0639 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 166.5619 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,3) -166.6608 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,15) -0.0349 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,5) -101.1173 calculate D2E/DX2 analytically ! ! D10 D(12,2,14,5) 102.8603 calculate D2E/DX2 analytically ! ! D11 D(11,3,4,1) 171.8842 calculate D2E/DX2 analytically ! ! D12 D(11,3,4,15) 5.3396 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,1) -33.2993 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,15) 160.1561 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,8) 101.0525 calculate D2E/DX2 analytically ! ! D16 D(11,3,13,8) -102.869 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0845 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 153.5505 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,13) -77.4763 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -153.5994 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 0.0356 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,13) 129.0087 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 77.3796 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -128.9854 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,13) -0.0122 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) -125.4068 calculate D2E/DX2 analytically ! ! D27 D(7,5,14,2) -14.5712 calculate D2E/DX2 analytically ! ! D28 D(8,5,14,2) 116.0093 calculate D2E/DX2 analytically ! ! D29 D(5,8,13,3) -116.0914 calculate D2E/DX2 analytically ! ! D30 D(9,8,13,3) 125.2872 calculate D2E/DX2 analytically ! ! D31 D(10,8,13,3) 14.4466 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188886 0.619960 0.383706 2 6 0 1.153234 0.347371 0.349769 3 6 0 0.188495 3.001197 0.355671 4 6 0 -0.665308 1.930379 0.385978 5 6 0 1.763163 1.342366 -1.525061 6 1 0 2.798156 1.152020 -1.311640 7 1 0 1.276025 0.596042 -2.118615 8 6 0 1.293060 2.635359 -1.523468 9 1 0 1.963728 3.445642 -1.307516 10 1 0 0.439555 2.895944 -2.115251 11 1 0 -0.200244 3.994340 0.226698 12 1 0 1.491950 -0.663453 0.216804 13 1 0 1.144265 2.954825 0.836284 14 1 0 1.857714 0.994083 0.831489 15 1 0 -1.709693 2.092935 0.192834 16 1 0 -0.885432 -0.174742 0.189455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369942 0.000000 3 C 2.411118 2.823748 0.000000 4 C 1.394338 2.411290 1.369872 0.000000 5 C 2.824138 2.208397 2.961158 3.145679 0.000000 6 H 3.475586 2.472551 3.606898 3.934886 1.073774 7 H 2.899680 2.483916 3.617954 3.438345 1.070799 8 C 3.145681 2.960314 2.210219 2.824568 1.375802 9 H 3.934267 3.605937 2.472889 3.475022 2.123987 10 H 3.437997 3.616751 2.485874 2.899859 2.124586 11 H 3.378049 3.891970 1.074283 2.121695 3.735852 12 H 2.121371 1.074324 3.892035 3.377920 2.670385 13 H 2.726483 2.652470 1.070811 2.127632 2.925579 14 H 2.128156 1.070786 2.653527 2.727777 2.384023 15 H 2.125780 3.356780 2.110585 1.074462 3.946548 16 H 1.074459 2.110560 3.356715 2.125702 3.500891 6 7 8 9 10 6 H 0.000000 7 H 1.810305 0.000000 8 C 2.123789 2.124455 0.000000 9 H 2.440694 3.041552 1.073773 0.000000 10 H 3.041391 2.447293 1.070786 1.810444 0.000000 11 H 4.408590 4.385008 2.672053 2.708812 2.664685 12 H 2.708921 2.662167 3.735005 4.408036 4.383528 13 H 3.255617 3.783207 2.385923 2.346977 3.035069 14 H 2.345714 3.033136 2.925482 3.255261 3.783058 15 H 4.844529 4.061773 3.500920 4.192241 3.254435 16 H 4.193137 3.254718 3.946720 4.844153 4.061573 11 12 13 14 15 11 H 0.000000 12 H 4.955668 0.000000 13 H 1.805516 3.687354 0.000000 14 H 3.688157 1.805282 2.086515 0.000000 15 H 2.427946 4.224780 3.049911 3.787050 0.000000 16 H 4.225176 2.427248 3.785796 3.050116 2.412836 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 -1.292908 0.699054 0.290406 2 6 0 -0.425192 1.412331 -0.493843 3 6 0 -0.430468 -1.411413 -0.494207 4 6 0 -1.295103 -0.695282 0.290722 5 6 0 1.530555 0.685763 0.230153 6 1 0 2.038934 1.216968 -0.552383 7 1 0 1.426253 1.222063 1.151084 8 6 0 1.528828 -0.690037 0.230944 9 1 0 2.034620 -1.223722 -0.551579 10 1 0 1.422625 -1.225227 1.152289 11 1 0 -0.360549 -2.477482 -0.381559 12 1 0 -0.352318 2.478179 -0.380578 13 1 0 -0.125162 -1.042741 -1.452072 14 1 0 -0.120512 1.043769 -1.451922 15 1 0 -1.830728 -1.203570 1.071246 16 1 0 -1.827440 1.209263 1.070422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4473738 3.6239268 2.3550588 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 227.5728706650 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= 5.69D-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_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -231.603207706 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.37D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.42D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-03 3.06D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.85D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.86D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.62D-09 1.29D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-10 2.33D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.83D-12 3.78D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-14 4.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.51D-02 9.42D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.47D-03 1.36D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-05 1.20D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.67D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.91D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.31D-12 2.54D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17185 -11.17137 -11.16236 -11.16213 -11.15593 Alpha occ. eigenvalues -- -11.15553 -1.09761 -1.01494 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79321 -0.71239 -0.67583 -0.63972 -0.59524 Alpha occ. eigenvalues -- -0.56723 -0.56488 -0.51455 -0.50037 -0.48109 Alpha occ. eigenvalues -- -0.47765 -0.30294 -0.30090 Alpha virt. eigenvalues -- 0.14247 0.17298 0.26623 0.28088 0.31644 Alpha virt. eigenvalues -- 0.32854 0.33406 0.33554 0.35652 0.39609 Alpha virt. eigenvalues -- 0.39625 0.43794 0.44681 0.49575 0.53397 Alpha virt. eigenvalues -- 0.60234 0.66385 0.83954 0.88189 0.92829 Alpha virt. eigenvalues -- 0.97466 1.00370 1.00717 1.02734 1.06611 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10658 1.12716 1.18699 Alpha virt. eigenvalues -- 1.20806 1.30183 1.32007 1.32444 1.33316 Alpha virt. eigenvalues -- 1.37298 1.38081 1.39953 1.42610 1.44099 Alpha virt. eigenvalues -- 1.47248 1.52613 1.57264 1.63123 1.67553 Alpha virt. eigenvalues -- 1.78638 1.88041 1.92917 2.21322 2.29860 Alpha virt. eigenvalues -- 2.77371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237707 0.464959 -0.102068 0.426677 -0.028727 0.000494 2 C 0.464959 5.308419 -0.029814 -0.102025 0.057039 -0.010833 3 C -0.102068 -0.029814 5.308024 0.464934 -0.016146 0.001093 4 C 0.426677 -0.102025 0.464934 5.237675 -0.023484 0.000117 5 C -0.028727 0.057039 -0.016146 -0.023484 5.343964 0.392444 6 H 0.000494 -0.010833 0.001093 0.000117 0.392444 0.478688 7 H -0.003430 -0.010090 0.000840 0.000716 0.396599 -0.024577 8 C -0.023526 -0.016226 0.057163 -0.028587 0.439504 -0.049578 9 H 0.000116 0.001095 -0.010795 0.000491 -0.049578 -0.002421 10 H 0.000714 0.000839 -0.010007 -0.003419 -0.046065 0.002163 11 H 0.003349 0.000196 0.391044 -0.046077 0.000407 -0.000009 12 H -0.046124 0.391022 0.000196 0.003355 -0.005163 -0.000033 13 H 0.000358 -0.000059 0.400340 -0.053661 -0.004679 0.000161 14 H -0.053545 0.400326 -0.000054 0.000368 -0.018259 -0.001625 15 H -0.038875 0.002420 -0.038980 0.406071 -0.000029 0.000001 16 H 0.406108 -0.039002 0.002424 -0.038899 0.000677 -0.000007 7 8 9 10 11 12 1 C -0.003430 -0.023526 0.000116 0.000714 0.003349 -0.046124 2 C -0.010090 -0.016226 0.001095 0.000839 0.000196 0.391022 3 C 0.000840 0.057163 -0.010795 -0.010007 0.391044 0.000196 4 C 0.000716 -0.028587 0.000491 -0.003419 -0.046077 0.003355 5 C 0.396599 0.439504 -0.049578 -0.046065 0.000407 -0.005163 6 H -0.024577 -0.049578 -0.002421 0.002163 -0.000009 -0.000033 7 H 0.461642 -0.046058 0.002162 -0.002507 -0.000011 -0.000226 8 C -0.046058 5.343286 0.392448 0.396602 -0.005133 0.000410 9 H 0.002162 0.392448 0.478636 -0.024563 -0.000036 -0.000009 10 H -0.002507 0.396602 -0.024563 0.461605 -0.000222 -0.000011 11 H -0.000011 -0.005133 -0.000036 -0.000222 0.470298 -0.000001 12 H -0.000226 0.000410 -0.000009 -0.000011 -0.000001 0.470446 13 H 0.000012 -0.018123 -0.001613 0.000589 -0.024184 -0.000035 14 H 0.000594 -0.004693 0.000162 0.000012 -0.000035 -0.024211 15 H 0.000006 0.000679 -0.000007 0.000067 -0.002543 -0.000044 16 H 0.000068 -0.000030 0.000001 0.000006 -0.000044 -0.002552 13 14 15 16 1 C 0.000358 -0.053545 -0.038875 0.406108 2 C -0.000059 0.400326 0.002420 -0.039002 3 C 0.400340 -0.000054 -0.038980 0.002424 4 C -0.053661 0.000368 0.406071 -0.038899 5 C -0.004679 -0.018259 -0.000029 0.000677 6 H 0.000161 -0.001625 0.000001 -0.000007 7 H 0.000012 0.000594 0.000006 0.000068 8 C -0.018123 -0.004693 0.000679 -0.000030 9 H -0.001613 0.000162 -0.000007 0.000001 10 H 0.000589 0.000012 0.000067 0.000006 11 H -0.024184 -0.000035 -0.002543 -0.000044 12 H -0.000035 -0.024211 -0.000044 -0.002552 13 H 0.464917 0.004272 0.001902 0.000042 14 H 0.004272 0.464878 0.000042 0.001901 15 H 0.001902 0.000042 0.451088 -0.001632 16 H 0.000042 0.001901 -0.001632 0.451134 Mulliken charges: 1 1 C -0.244188 2 C -0.418265 3 C -0.418193 4 C -0.244252 5 C -0.438503 6 H 0.213923 7 H 0.224262 8 C -0.438139 9 H 0.213910 10 H 0.224196 11 H 0.213000 12 H 0.212979 13 H 0.229762 14 H 0.229870 15 H 0.219833 16 H 0.219807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024381 2 C 0.024584 3 C 0.024568 4 C -0.024420 5 C -0.000318 8 C -0.000033 APT charges: 1 1 C -0.109448 2 C 0.065911 3 C 0.065404 4 C -0.108856 5 C -0.048195 6 H 0.023825 7 H 0.009234 8 C -0.047946 9 H 0.023864 10 H 0.009216 11 H 0.016392 12 H 0.016336 13 H 0.012596 14 H 0.012570 15 H 0.029545 16 H 0.029552 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079896 2 C 0.094816 3 C 0.094392 4 C -0.079311 5 C -0.015136 8 C -0.014865 Electronic spatial extent (au): = 597.1422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5730 Y= -0.0011 Z= -0.0644 Tot= 0.5766 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4430 YY= -35.8814 ZZ= -37.4473 XY= 0.0110 XZ= -3.1341 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8524 YY= 2.7091 ZZ= 1.1433 XY= 0.0110 XZ= -3.1341 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5762 YYY= -0.0136 ZZZ= -0.4211 XYY= 1.5894 XXY= 0.0053 XXZ= 2.4961 XZZ= 1.1492 YZZ= -0.0041 YYZ= 1.1612 XYZ= -0.0036 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.2291 YYYY= -301.7596 ZZZZ= -99.5567 XXXY= 0.0529 XXXZ= -20.6101 YYYX= 0.0455 YYYZ= 0.0395 ZZZX= -4.3779 ZZZY= -0.0019 XXYY= -119.1727 XXZZ= -80.1962 YYZZ= -69.6373 XXYZ= 0.0111 YYXZ= -5.4929 ZZXY= 0.0051 N-N= 2.275728706650D+02 E-N=-9.934469157003D+02 KE= 2.311855470900D+02 Exact polarizability: 65.859 0.013 73.813 -7.843 0.016 45.330 Approx polarizability: 63.462 0.007 72.882 -9.110 0.016 42.212 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9311 -8.5049 -7.1281 -3.7577 0.0007 0.0007 Low frequencies --- 0.0010 166.4539 284.5560 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8856145 2.3412303 1.2177978 Diagonal vibrational hyperpolarizability: 63.0734074 0.0210189 -4.2722343 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9311 166.4537 284.5560 Red. masses -- 7.0138 2.0104 4.4030 Frc consts -- 2.7646 0.0328 0.2101 IR Inten -- 9.3155 0.6942 1.1433 Raman Activ -- 185.6200 0.1522 5.9057 Depolar (P) -- 0.4421 0.7499 0.7499 Depolar (U) -- 0.6131 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.04 0.01 0.02 -0.05 0.12 -0.05 0.06 2 6 0.33 -0.09 0.08 0.05 -0.04 -0.06 0.24 -0.15 0.09 3 6 0.33 0.09 0.08 -0.05 -0.04 0.06 -0.24 -0.15 -0.09 4 6 -0.02 0.10 0.04 -0.01 0.02 0.05 -0.12 -0.05 -0.06 5 6 -0.32 0.14 -0.11 -0.07 0.02 0.17 -0.06 0.19 -0.07 6 1 0.20 -0.04 0.09 -0.04 0.27 0.36 -0.03 0.13 -0.10 7 1 0.20 -0.02 0.05 -0.21 -0.23 0.30 0.04 0.26 -0.09 8 6 -0.32 -0.14 -0.11 0.07 0.02 -0.17 0.06 0.19 0.07 9 1 0.20 0.04 0.09 0.04 0.27 -0.36 0.03 0.13 0.11 10 1 0.20 0.02 0.05 0.21 -0.23 -0.30 -0.04 0.26 0.09 11 1 0.11 0.06 0.02 -0.05 -0.03 0.14 -0.35 -0.16 -0.11 12 1 0.11 -0.06 0.02 0.05 -0.03 -0.14 0.35 -0.16 0.11 13 1 -0.24 -0.08 -0.18 -0.10 -0.12 0.02 -0.06 -0.12 -0.02 14 1 -0.24 0.08 -0.18 0.10 -0.12 -0.02 0.06 -0.12 0.02 15 1 -0.12 0.00 -0.09 0.00 0.09 0.10 -0.23 -0.02 -0.11 16 1 -0.12 0.00 -0.09 0.00 0.09 -0.10 0.23 -0.02 0.12 4 5 6 A A A Frequencies -- 324.4737 427.4069 476.4224 Red. masses -- 2.7579 2.5591 2.6372 Frc consts -- 0.1711 0.2754 0.3527 IR Inten -- 0.5661 0.2521 2.9809 Raman Activ -- 10.2702 8.2523 7.0986 Depolar (P) -- 0.6212 0.7174 0.7500 Depolar (U) -- 0.7663 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 -0.05 -0.07 2 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 0.04 -0.03 0.03 3 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 -0.04 -0.03 -0.03 4 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 -0.05 0.07 5 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 0.08 0.06 6 1 0.00 0.00 0.15 -0.05 -0.01 0.01 0.29 0.01 0.05 7 1 -0.26 0.00 0.05 -0.09 -0.01 -0.01 0.33 0.07 0.08 8 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 0.08 -0.06 9 1 0.00 0.00 0.15 -0.05 0.01 0.01 -0.29 0.01 -0.05 10 1 -0.27 0.00 0.05 -0.09 0.01 -0.01 -0.33 0.07 -0.09 11 1 -0.03 0.03 -0.27 -0.04 -0.20 0.33 0.14 -0.01 0.05 12 1 -0.03 -0.03 -0.28 -0.04 0.20 0.34 -0.14 -0.01 -0.05 13 1 -0.14 0.14 -0.15 0.00 -0.47 -0.06 -0.30 -0.05 -0.13 14 1 -0.13 -0.14 -0.15 0.00 0.47 -0.06 0.30 -0.06 0.13 15 1 0.37 -0.03 0.22 0.16 0.12 0.07 0.21 -0.02 0.21 16 1 0.37 0.03 0.22 0.16 -0.12 0.07 -0.21 -0.02 -0.21 7 8 9 A A A Frequencies -- 567.5538 668.8734 730.9995 Red. masses -- 2.6473 2.0080 1.1028 Frc consts -- 0.5024 0.5293 0.3472 IR Inten -- 0.5519 0.2281 4.0589 Raman Activ -- 6.5188 1.1966 15.0812 Depolar (P) -- 0.7499 0.7500 0.6027 Depolar (U) -- 0.8571 0.8571 0.7521 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 2 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 3 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 5 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 6 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 7 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 8 6 -0.13 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 9 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 10 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 11 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 12 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 13 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 14 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 15 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 16 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.04 0.00 0.01 10 11 12 A A A Frequencies -- 789.7001 868.3582 896.4675 Red. masses -- 1.2068 1.2973 1.4428 Frc consts -- 0.4434 0.5764 0.6832 IR Inten -- 45.8793 0.7493 1.1338 Raman Activ -- 9.6390 107.6687 4.5629 Depolar (P) -- 0.6674 0.2145 0.7500 Depolar (U) -- 0.8005 0.3532 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 2 6 -0.01 0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 3 6 -0.01 -0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 4 6 0.06 0.01 0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 5 6 -0.01 0.01 -0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 6 1 0.06 -0.01 0.02 0.27 -0.09 0.07 -0.11 -0.02 -0.05 7 1 0.02 0.00 0.00 0.38 0.06 0.09 0.01 0.02 -0.03 8 6 -0.01 -0.01 -0.01 0.05 -0.06 0.04 0.04 -0.02 0.01 9 1 0.06 0.01 0.02 0.27 0.09 0.07 0.11 -0.02 0.05 10 1 0.02 0.00 0.00 0.38 -0.06 0.09 -0.01 0.02 0.03 11 1 -0.36 -0.11 -0.29 -0.24 -0.04 -0.04 0.44 0.11 0.32 12 1 -0.36 0.11 -0.29 -0.24 0.04 -0.04 -0.44 0.11 -0.32 13 1 0.14 0.09 0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 14 1 0.14 -0.09 0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 15 1 -0.37 -0.04 -0.28 0.04 0.04 0.07 0.09 0.01 0.12 16 1 -0.37 0.04 -0.29 0.04 -0.04 0.07 -0.09 0.01 -0.12 13 14 15 A A A Frequencies -- 966.5177 1045.5441 1090.5596 Red. masses -- 1.0261 1.7356 1.2147 Frc consts -- 0.5648 1.1179 0.8512 IR Inten -- 0.4454 16.9194 18.6578 Raman Activ -- 7.3474 11.2666 6.5197 Depolar (P) -- 0.6257 0.0500 0.1007 Depolar (U) -- 0.7698 0.0953 0.1830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 2 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 3 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 4 6 0.00 -0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 5 6 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.01 6 1 0.18 -0.43 -0.15 0.10 -0.01 0.05 -0.07 0.02 -0.02 7 1 -0.09 0.42 -0.25 0.10 -0.04 0.04 0.00 0.00 0.01 8 6 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.02 9 1 0.18 0.43 -0.15 0.10 0.01 0.05 -0.08 -0.03 -0.02 10 1 -0.10 -0.42 -0.25 0.10 0.04 0.04 0.00 0.00 0.01 11 1 0.06 0.01 0.02 0.33 -0.15 -0.42 0.39 0.03 0.18 12 1 0.06 -0.01 0.02 0.33 0.15 -0.42 0.38 -0.03 0.18 13 1 0.04 0.01 0.02 -0.10 0.27 0.10 -0.23 -0.10 -0.17 14 1 0.04 -0.01 0.02 -0.10 -0.27 0.10 -0.23 0.10 -0.17 15 1 -0.02 -0.01 -0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 16 1 -0.02 0.01 -0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 16 17 18 A A A Frequencies -- 1098.3673 1116.0203 1145.9614 Red. masses -- 1.1656 1.1505 1.2010 Frc consts -- 0.8285 0.8443 0.9293 IR Inten -- 15.9642 0.5558 12.5533 Raman Activ -- 1.9041 0.3986 0.8625 Depolar (P) -- 0.7500 0.7486 0.7498 Depolar (U) -- 0.8571 0.8562 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.03 0.00 -0.04 0.06 0.00 0.06 2 6 0.05 0.00 0.02 0.01 0.00 0.00 -0.01 -0.02 -0.02 3 6 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.02 0.02 4 6 0.02 0.00 0.00 0.03 0.00 0.04 -0.06 0.00 -0.06 5 6 -0.05 0.01 -0.04 -0.04 0.00 0.05 -0.02 0.01 0.02 6 1 0.44 -0.08 0.21 -0.28 -0.07 -0.16 -0.08 -0.02 -0.04 7 1 0.13 -0.11 0.06 0.54 0.00 0.12 0.25 -0.01 0.07 8 6 0.05 0.01 0.04 0.04 0.00 -0.05 0.02 0.01 -0.02 9 1 -0.44 -0.08 -0.21 0.28 -0.07 0.16 0.08 -0.03 0.04 10 1 -0.13 -0.11 -0.06 -0.54 0.00 -0.12 -0.25 -0.01 -0.07 11 1 0.26 0.04 0.16 0.09 0.02 0.07 -0.12 -0.04 -0.14 12 1 -0.27 0.05 -0.16 -0.09 0.02 -0.07 0.12 -0.04 0.14 13 1 0.31 0.07 0.14 0.05 0.00 0.02 0.20 0.09 0.13 14 1 -0.30 0.07 -0.13 -0.06 0.00 -0.02 -0.20 0.09 -0.13 15 1 0.03 -0.04 -0.02 -0.20 -0.02 -0.14 0.43 0.09 0.34 16 1 -0.02 -0.04 0.03 0.20 -0.02 0.14 -0.43 0.10 -0.34 19 20 21 A A A Frequencies -- 1176.3298 1176.9647 1213.4939 Red. masses -- 1.2625 1.2252 1.4729 Frc consts -- 1.0293 1.0000 1.2779 IR Inten -- 21.4665 38.5915 1.0320 Raman Activ -- 0.9606 1.1124 12.8929 Depolar (P) -- 0.6336 0.5881 0.1316 Depolar (U) -- 0.7757 0.7406 0.2326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.00 -0.03 0.07 -0.08 -0.05 2 6 -0.02 0.02 0.00 0.08 -0.01 0.06 -0.07 -0.01 0.04 3 6 0.08 0.01 0.06 0.00 -0.02 0.01 -0.07 0.01 0.04 4 6 -0.01 0.00 -0.03 0.01 0.02 -0.01 0.07 0.08 -0.05 5 6 -0.03 0.02 -0.01 0.08 0.00 0.04 -0.02 -0.01 -0.01 6 1 0.08 -0.02 0.03 -0.41 0.15 -0.17 0.14 -0.06 0.06 7 1 0.01 0.03 -0.01 -0.40 0.16 -0.12 0.13 -0.06 0.05 8 6 0.09 0.01 0.04 -0.01 -0.02 0.00 -0.02 0.01 -0.01 9 1 -0.42 -0.15 -0.17 -0.04 -0.03 -0.02 0.14 0.06 0.06 10 1 -0.39 -0.14 -0.12 -0.10 -0.07 -0.04 0.12 0.06 0.04 11 1 -0.30 -0.04 -0.19 0.05 -0.02 -0.08 0.28 0.04 -0.01 12 1 0.14 0.01 -0.03 -0.27 0.05 -0.20 0.28 -0.04 -0.01 13 1 -0.57 -0.05 -0.19 -0.12 0.07 0.00 -0.17 0.26 0.11 14 1 0.05 -0.08 0.06 -0.58 0.03 -0.18 -0.16 -0.26 0.11 15 1 -0.05 0.06 -0.02 -0.03 0.14 0.04 -0.17 0.46 0.02 16 1 -0.01 -0.11 0.04 -0.06 -0.10 -0.01 -0.17 -0.46 0.02 22 23 24 A A A Frequencies -- 1231.0016 1350.0597 1387.0600 Red. masses -- 1.5181 1.8524 1.5019 Frc consts -- 1.3554 1.9893 1.7024 IR Inten -- 0.4166 0.6842 0.0019 Raman Activ -- 5.5478 41.4313 1.6170 Depolar (P) -- 0.7500 0.1504 0.7500 Depolar (U) -- 0.8571 0.2615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.02 -0.05 0.03 0.04 -0.01 -0.06 2 6 0.04 0.12 -0.01 -0.02 0.02 -0.05 -0.05 0.01 0.06 3 6 -0.04 0.12 0.01 -0.02 -0.02 -0.05 0.05 0.01 -0.06 4 6 -0.01 -0.08 0.03 -0.02 0.05 0.03 -0.04 -0.01 0.06 5 6 0.01 0.00 0.01 0.02 0.17 0.00 0.03 0.00 -0.10 6 1 -0.04 0.01 -0.02 -0.11 0.35 0.02 -0.09 0.35 0.07 7 1 -0.02 0.01 0.00 -0.05 0.36 -0.09 0.10 -0.36 0.13 8 6 -0.01 0.00 -0.01 0.02 -0.17 0.00 -0.03 0.00 0.10 9 1 0.04 0.01 0.02 -0.11 -0.35 0.02 0.09 0.35 -0.07 10 1 0.02 0.01 0.00 -0.05 -0.36 -0.09 -0.10 -0.36 -0.13 11 1 -0.38 0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 12 1 0.39 0.12 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 13 1 0.20 -0.18 -0.01 0.32 -0.01 0.07 0.17 -0.21 -0.11 14 1 -0.21 -0.19 0.01 0.32 0.01 0.07 -0.17 -0.21 0.11 15 1 0.15 -0.34 -0.03 -0.06 0.20 0.11 -0.15 0.24 0.16 16 1 -0.15 -0.34 0.03 -0.06 -0.20 0.11 0.15 0.24 -0.16 25 26 27 A A A Frequencies -- 1401.4457 1438.7358 1597.5611 Red. masses -- 1.4786 1.5596 1.2303 Frc consts -- 1.7110 1.9021 1.8501 IR Inten -- 0.0230 0.4829 2.9591 Raman Activ -- 4.8522 5.5024 5.3668 Depolar (P) -- 0.7500 0.3056 0.7500 Depolar (U) -- 0.8571 0.4682 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.07 -0.06 -0.04 0.07 0.05 0.06 -0.06 2 6 -0.05 0.01 0.07 0.06 0.01 -0.07 0.01 0.00 -0.02 3 6 0.05 0.01 -0.07 0.06 -0.01 -0.07 -0.01 0.00 0.02 4 6 -0.04 -0.01 0.07 -0.06 0.04 0.07 -0.05 0.06 0.06 5 6 -0.03 0.00 0.08 0.01 -0.09 0.01 0.00 0.00 0.00 6 1 0.17 -0.33 -0.02 -0.07 -0.15 -0.08 0.01 0.00 0.01 7 1 -0.08 0.30 -0.10 -0.09 -0.16 0.02 0.01 0.01 0.00 8 6 0.03 0.00 -0.08 0.01 0.09 0.00 0.00 0.00 0.00 9 1 -0.17 -0.33 0.03 -0.07 0.16 -0.08 -0.01 0.00 -0.01 10 1 0.08 0.30 0.10 -0.09 0.16 0.02 -0.01 0.01 0.00 11 1 -0.06 0.00 -0.01 -0.02 -0.03 -0.08 0.20 -0.04 -0.38 12 1 0.06 0.00 0.01 -0.02 0.03 -0.08 -0.20 -0.04 0.38 13 1 0.21 -0.21 -0.11 0.22 -0.21 -0.11 0.10 -0.34 -0.09 14 1 -0.21 -0.21 0.11 0.22 0.21 -0.10 -0.10 -0.34 0.09 15 1 -0.16 0.27 0.17 -0.21 0.44 0.23 0.13 -0.37 -0.10 16 1 0.16 0.27 -0.17 -0.21 -0.44 0.23 -0.13 -0.37 0.10 28 29 30 A A A Frequencies -- 1633.1554 1634.3695 1690.6637 Red. masses -- 1.1065 1.8256 1.2492 Frc consts -- 1.7389 2.8731 2.1037 IR Inten -- 2.7762 7.5225 3.7165 Raman Activ -- 4.4634 11.7818 12.3104 Depolar (P) -- 0.7499 0.4569 0.5185 Depolar (U) -- 0.8571 0.6272 0.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.18 -0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.03 -0.18 -0.01 -0.01 0.01 0.01 5 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 6 1 -0.01 -0.38 -0.30 0.05 0.16 0.14 -0.02 -0.25 -0.25 7 1 -0.19 -0.40 0.24 0.14 0.15 -0.08 -0.17 -0.26 0.18 8 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 9 1 0.01 -0.39 0.31 0.05 -0.15 0.14 -0.02 0.25 -0.25 10 1 0.19 -0.40 -0.24 0.13 -0.15 -0.07 -0.17 0.26 0.18 11 1 0.00 0.00 0.00 -0.26 0.06 0.32 -0.13 0.00 0.31 12 1 -0.01 0.00 0.01 -0.26 -0.06 0.33 -0.13 0.00 0.31 13 1 -0.01 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 14 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 15 1 0.00 -0.01 0.00 -0.20 0.31 0.16 0.01 -0.02 0.01 16 1 -0.01 -0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 31 32 33 A A A Frequencies -- 1725.1031 1736.6233 3315.5865 Red. masses -- 1.8417 2.0140 1.0592 Frc consts -- 3.2292 3.5786 6.8601 IR Inten -- 2.7460 2.7198 1.8983 Raman Activ -- 16.5892 9.1952 7.6791 Depolar (P) -- 0.7298 0.7500 0.7499 Depolar (U) -- 0.8438 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 -0.03 -0.09 -0.09 0.09 0.01 -0.01 -0.02 2 6 -0.05 -0.07 0.06 0.08 0.08 -0.09 0.01 0.02 -0.01 3 6 -0.05 0.07 0.05 -0.08 0.09 0.09 -0.01 0.02 0.01 4 6 0.04 -0.11 -0.03 0.09 -0.09 -0.09 -0.01 -0.01 0.02 5 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 6 1 0.04 -0.22 -0.21 -0.02 0.00 -0.01 0.21 0.23 -0.34 7 1 -0.11 -0.23 0.19 -0.01 0.00 0.00 -0.04 0.14 0.25 8 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 9 1 0.04 0.22 -0.21 0.02 0.00 0.01 -0.21 0.23 0.34 10 1 -0.11 0.23 0.19 0.01 0.00 0.00 0.04 0.14 -0.25 11 1 0.10 0.05 -0.26 0.16 0.07 -0.34 0.02 -0.29 0.04 12 1 0.10 -0.05 -0.26 -0.16 0.07 0.34 -0.02 -0.30 -0.04 13 1 0.07 -0.38 -0.09 0.07 -0.39 -0.05 0.05 0.07 -0.16 14 1 0.07 0.39 -0.09 -0.07 -0.39 0.04 -0.05 0.07 0.16 15 1 -0.07 0.12 0.04 -0.10 0.36 0.05 0.14 0.13 -0.20 16 1 -0.08 -0.12 0.04 0.10 0.36 -0.05 -0.14 0.13 0.20 34 35 36 A A A Frequencies -- 3319.2847 3323.5182 3331.7252 Red. masses -- 1.0709 1.0626 1.0707 Frc consts -- 6.9515 6.9157 7.0023 IR Inten -- 0.8567 11.0191 32.1138 Raman Activ -- 73.0393 77.0024 8.2541 Depolar (P) -- 0.7499 0.5739 0.7495 Depolar (U) -- 0.8571 0.7293 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.02 0.01 0.02 2 6 0.00 -0.02 0.00 0.01 0.04 -0.02 0.01 0.03 -0.02 3 6 0.00 -0.02 0.00 0.01 -0.04 -0.02 -0.01 0.03 0.02 4 6 0.02 0.02 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.02 5 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.16 0.17 -0.26 0.07 0.07 -0.11 -0.07 -0.07 0.11 7 1 -0.03 0.11 0.19 -0.01 0.05 0.08 0.01 -0.05 -0.10 8 6 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 1 -0.16 0.17 0.26 0.07 -0.07 -0.11 0.06 -0.07 -0.10 10 1 0.03 0.11 -0.19 -0.01 -0.05 0.08 -0.01 -0.05 0.09 11 1 -0.01 0.21 -0.03 -0.04 0.54 -0.07 0.03 -0.46 0.06 12 1 0.01 0.22 0.03 -0.04 -0.54 -0.07 -0.03 -0.45 -0.06 13 1 -0.02 -0.02 0.05 -0.10 -0.13 0.29 0.11 0.13 -0.31 14 1 0.02 -0.02 -0.05 -0.10 0.13 0.29 -0.10 0.13 0.31 15 1 -0.26 -0.24 0.38 -0.14 -0.13 0.19 -0.18 -0.17 0.26 16 1 0.26 -0.25 -0.38 -0.12 0.12 0.18 0.18 -0.17 -0.26 37 38 39 A A A Frequencies -- 3334.7455 3348.1957 3395.5150 Red. masses -- 1.0654 1.0902 1.1115 Frc consts -- 6.9806 7.2005 7.5504 IR Inten -- 12.9255 14.2781 0.4855 Raman Activ -- 128.4410 226.8401 57.4764 Depolar (P) -- 0.0867 0.1189 0.7500 Depolar (U) -- 0.1596 0.2126 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.01 0.00 -0.01 -0.01 0.02 0.00 0.02 0.02 3 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 0.02 -0.02 4 6 0.01 0.00 -0.01 0.03 0.03 -0.04 0.00 0.00 0.00 5 6 0.02 0.04 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.06 6 1 -0.26 -0.27 0.41 0.02 0.02 -0.04 -0.16 -0.17 0.25 7 1 0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 0.29 0.49 8 6 0.02 -0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.06 9 1 -0.26 0.27 0.41 0.02 -0.02 -0.04 0.16 -0.17 -0.24 10 1 0.05 0.19 -0.34 0.00 -0.02 0.04 0.06 0.29 -0.48 11 1 -0.01 0.14 -0.02 0.01 -0.19 0.02 0.01 -0.14 0.01 12 1 -0.01 -0.13 -0.01 0.01 0.19 0.02 -0.01 -0.14 -0.01 13 1 -0.01 -0.02 0.04 0.07 0.09 -0.21 -0.06 -0.07 0.17 14 1 -0.01 0.02 0.03 0.07 -0.09 -0.21 0.06 -0.07 -0.17 15 1 -0.06 -0.06 0.09 -0.32 -0.30 0.46 -0.02 -0.02 0.02 16 1 -0.06 0.06 0.09 -0.32 0.30 0.46 0.02 -0.02 -0.03 40 41 42 A A A Frequencies -- 3408.1231 3408.7874 3425.5048 Red. masses -- 1.1122 1.1118 1.1150 Frc consts -- 7.6113 7.6118 7.7083 IR Inten -- 12.8742 4.8457 20.2032 Raman Activ -- 14.6236 80.6368 37.7643 Depolar (P) -- 0.7499 0.7160 0.6924 Depolar (U) -- 0.8571 0.8345 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.05 0.05 -0.01 0.05 0.04 0.00 0.01 0.01 3 6 0.01 0.04 -0.04 -0.01 -0.05 0.05 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.02 0.00 0.00 -0.02 -0.02 0.01 0.06 6 1 0.07 0.07 -0.11 -0.03 -0.04 0.05 0.18 0.20 -0.28 7 1 0.02 -0.09 -0.16 -0.02 0.08 0.13 0.06 -0.29 -0.48 8 6 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.02 -0.01 0.06 9 1 -0.07 0.07 0.11 -0.03 0.03 0.05 0.18 -0.20 -0.28 10 1 -0.02 -0.10 0.17 -0.02 -0.07 0.12 0.06 0.29 -0.48 11 1 0.03 -0.34 0.03 -0.03 0.39 -0.04 -0.01 0.08 -0.01 12 1 -0.03 -0.37 -0.03 -0.03 -0.36 -0.03 -0.01 -0.08 -0.01 13 1 -0.16 -0.19 0.47 0.18 0.20 -0.52 0.04 0.05 -0.12 14 1 0.17 -0.20 -0.51 0.16 -0.19 -0.48 0.04 -0.05 -0.12 15 1 -0.04 -0.03 0.05 0.05 0.05 -0.08 0.01 0.01 -0.01 16 1 0.04 -0.04 -0.06 0.05 -0.05 -0.07 0.01 -0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.79931 498.00708 766.32532 X 0.99975 0.00038 -0.02227 Y -0.00038 1.00000 0.00004 Z 0.02227 -0.00004 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21344 0.17392 0.11302 Rotational constants (GHZ): 4.44737 3.62393 2.35506 1 imaginary frequencies ignored. Zero-point vibrational energy 398761.9 (Joules/Mol) 95.30639 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.49 409.41 466.84 614.94 685.46 (Kelvin) 816.58 962.36 1051.74 1136.20 1249.37 1289.82 1390.60 1504.30 1569.07 1580.30 1605.70 1648.78 1692.47 1693.39 1745.94 1771.13 1942.43 1995.67 2016.37 2070.02 2298.53 2349.74 2351.49 2432.49 2482.04 2498.61 4770.38 4775.70 4781.80 4793.60 4797.95 4817.30 4885.38 4903.52 4904.48 4928.53 Zero-point correction= 0.151880 (Hartree/Particle) Thermal correction to Energy= 0.157567 Thermal correction to Enthalpy= 0.158512 Thermal correction to Gibbs Free Energy= 0.122941 Sum of electronic and zero-point Energies= -231.451327 Sum of electronic and thermal Energies= -231.445640 Sum of electronic and thermal Enthalpies= -231.444696 Sum of electronic and thermal Free Energies= -231.480267 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.875 21.698 74.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.540 Vibrational 97.098 15.736 9.195 Vibration 1 0.624 1.884 2.475 Vibration 2 0.683 1.702 1.506 Vibration 3 0.709 1.627 1.287 Vibration 4 0.789 1.411 0.867 Vibration 5 0.833 1.302 0.720 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.282661D-56 -56.548734 -130.208271 Total V=0 0.204763D+14 13.311250 30.650287 Vib (Bot) 0.686503D-69 -69.163357 -159.254516 Vib (Bot) 1 0.121209D+01 0.083535 0.192347 Vib (Bot) 2 0.674021D+00 -0.171326 -0.394494 Vib (Bot) 3 0.577789D+00 -0.238231 -0.548546 Vib (Bot) 4 0.408488D+00 -0.388820 -0.895292 Vib (Bot) 5 0.352122D+00 -0.453307 -1.043777 Vib (Bot) 6 0.271828D+00 -0.565705 -1.302585 Vib (V=0) 0.497309D+01 0.696627 1.604042 Vib (V=0) 1 0.181117D+01 0.257959 0.593973 Vib (V=0) 2 0.133923D+01 0.126855 0.292094 Vib (V=0) 3 0.126409D+01 0.101780 0.234356 Vib (V=0) 4 0.114565D+01 0.059052 0.135971 Vib (V=0) 5 0.111155D+01 0.045928 0.105753 Vib (V=0) 6 0.106911D+01 0.029024 0.066830 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140873D+06 5.148826 11.855611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012459 -0.000043193 -0.000066640 2 6 0.000168959 -0.000232048 0.000038395 3 6 0.000038794 0.000179131 -0.000051383 4 6 -0.000020063 0.000071130 -0.000008698 5 6 0.000055828 -0.000017816 -0.000064827 6 1 0.000000201 -0.000032530 -0.000018352 7 1 -0.000030802 0.000048937 -0.000033677 8 6 0.000015922 0.000076082 0.000151977 9 1 0.000004939 0.000008622 -0.000095251 10 1 -0.000013921 -0.000049090 0.000006077 11 1 -0.000037349 -0.000007959 0.000001462 12 1 -0.000012811 -0.000003779 0.000010285 13 1 -0.000040550 -0.000012277 0.000007884 14 1 -0.000098418 0.000029547 0.000063945 15 1 -0.000011410 -0.000015185 0.000047086 16 1 -0.000006857 0.000000427 0.000011719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232048 RMS 0.000065760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000175221 RMS 0.000051927 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17486 0.00507 0.01883 0.02064 0.02185 Eigenvalues --- 0.02225 0.02269 0.02846 0.02863 0.03451 Eigenvalues --- 0.03936 0.03997 0.04602 0.05040 0.06859 Eigenvalues --- 0.08705 0.09340 0.09719 0.10806 0.11887 Eigenvalues --- 0.12332 0.13521 0.13827 0.14061 0.15381 Eigenvalues --- 0.16760 0.20528 0.23718 0.37891 0.39297 Eigenvalues --- 0.39588 0.39655 0.39687 0.39747 0.39983 Eigenvalues --- 0.40526 0.40618 0.41457 0.44837 0.53990 Eigenvalues --- 0.55077 0.57751 Eigenvectors required to have negative eigenvalues: A26 A25 R16 R13 D2 1 -0.40231 -0.40210 -0.29566 -0.29513 0.22537 D13 R12 R2 R1 R6 1 -0.22531 0.22518 -0.20930 0.16804 0.16788 Angle between quadratic step and forces= 56.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082173 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58882 0.00009 0.00000 0.00013 0.00013 2.58895 R2 2.63492 0.00018 0.00000 0.00021 0.00021 2.63512 R3 2.03043 0.00000 0.00000 0.00002 0.00002 2.03045 R4 2.03018 0.00000 0.00000 -0.00006 -0.00006 2.03011 R5 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R6 2.58868 0.00008 0.00000 0.00026 0.00026 2.58895 R7 2.03010 0.00001 0.00000 0.00001 0.00001 2.03011 R8 2.02354 0.00001 0.00000 -0.00005 -0.00005 2.02349 R9 2.03044 0.00000 0.00000 0.00002 0.00002 2.03045 R10 2.02914 0.00000 0.00000 -0.00002 -0.00002 2.02912 R11 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R12 2.59989 0.00008 0.00000 0.00015 0.00015 2.60004 R13 4.50515 0.00009 0.00000 0.00293 0.00293 4.50808 R14 2.02914 -0.00001 0.00000 -0.00002 -0.00002 2.02912 R15 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R16 4.50874 -0.00002 0.00000 -0.00066 -0.00066 4.50808 A1 2.11974 0.00009 0.00000 0.00034 0.00034 2.12008 A2 2.07540 -0.00003 0.00000 0.00007 0.00007 2.07547 A3 2.06452 -0.00005 0.00000 -0.00025 -0.00025 2.06427 A4 2.09343 0.00004 0.00000 0.00030 0.00030 2.09373 A5 2.10974 -0.00008 0.00000 -0.00096 -0.00096 2.10878 A6 2.00040 0.00004 0.00000 0.00066 0.00066 2.00107 A7 2.09413 0.00000 0.00000 -0.00040 -0.00040 2.09373 A8 2.10893 -0.00006 0.00000 -0.00015 -0.00015 2.10878 A9 2.00083 0.00005 0.00000 0.00024 0.00023 2.00107 A10 2.11958 0.00011 0.00000 0.00051 0.00051 2.12008 A11 2.06464 -0.00007 0.00000 -0.00037 -0.00037 2.06427 A12 2.07554 -0.00003 0.00000 -0.00007 -0.00007 2.07547 A13 2.00989 0.00001 0.00000 0.00015 0.00015 2.01004 A14 2.08946 0.00005 0.00000 0.00064 0.00064 2.09010 A15 1.30716 0.00001 0.00000 0.00101 0.00101 1.30817 A16 2.09465 -0.00008 0.00000 -0.00068 -0.00068 2.09397 A17 2.05346 -0.00001 0.00000 -0.00024 -0.00024 2.05322 A18 1.72107 0.00006 0.00000 -0.00052 -0.00052 1.72055 A19 2.08979 0.00005 0.00000 0.00031 0.00031 2.09010 A20 2.09489 -0.00008 0.00000 -0.00092 -0.00092 2.09397 A21 1.71964 0.00010 0.00000 0.00091 0.00091 1.72055 A22 2.01015 0.00001 0.00000 -0.00011 -0.00011 2.01005 A23 1.30674 0.00000 0.00000 0.00143 0.00143 1.30817 A24 2.05365 -0.00003 0.00000 -0.00043 -0.00043 2.05322 A25 1.17836 0.00005 0.00000 -0.00032 -0.00032 1.17803 A26 1.17824 0.00009 0.00000 -0.00021 -0.00021 1.17804 D1 -2.99939 0.00001 0.00000 -0.00033 -0.00033 -2.99972 D2 0.58268 0.00001 0.00000 -0.00051 -0.00051 0.58217 D3 -0.09314 0.00002 0.00000 0.00045 0.00045 -0.09269 D4 -2.79426 0.00002 0.00000 0.00028 0.00028 -2.79398 D5 -0.00112 0.00001 0.00000 0.00111 0.00111 0.00000 D6 2.90705 0.00002 0.00000 0.00143 0.00143 2.90849 D7 -2.90878 0.00000 0.00000 0.00029 0.00029 -2.90849 D8 -0.00061 0.00001 0.00000 0.00061 0.00061 0.00000 D9 -1.76483 0.00009 0.00000 0.00089 0.00089 -1.76394 D10 1.79525 0.00008 0.00000 0.00078 0.00078 1.79603 D11 2.99994 -0.00002 0.00000 -0.00022 -0.00022 2.99972 D12 0.09319 -0.00002 0.00000 -0.00050 -0.00050 0.09269 D13 -0.58118 -0.00004 0.00000 -0.00099 -0.00099 -0.58217 D14 2.79525 -0.00004 0.00000 -0.00127 -0.00127 2.79398 D15 1.76370 -0.00004 0.00000 0.00024 0.00024 1.76394 D16 -1.79540 -0.00007 0.00000 -0.00063 -0.00063 -1.79603 D17 -0.00147 0.00003 0.00000 0.00147 0.00147 0.00000 D18 2.67996 -0.00002 0.00000 -0.00030 -0.00030 2.67967 D19 -1.35222 -0.00003 0.00000 -0.00068 -0.00068 -1.35290 D20 -2.68082 0.00006 0.00000 0.00115 0.00115 -2.67967 D21 0.00062 0.00001 0.00000 -0.00062 -0.00062 0.00000 D22 2.25163 0.00000 0.00000 -0.00101 -0.00101 2.25062 D23 1.35053 0.00008 0.00000 0.00237 0.00237 1.35290 D24 -2.25122 0.00002 0.00000 0.00060 0.00060 -2.25062 D25 -0.00021 0.00001 0.00000 0.00021 0.00021 0.00000 D26 -2.18876 0.00003 0.00000 0.00174 0.00174 -2.18702 D27 -0.25432 0.00005 0.00000 0.00240 0.00240 -0.25192 D28 2.02474 -0.00001 0.00000 0.00093 0.00093 2.02568 D29 -2.02618 0.00003 0.00000 0.00050 0.00050 -2.02568 D30 2.18667 0.00001 0.00000 0.00035 0.00035 2.18702 D31 0.25214 -0.00001 0.00000 -0.00022 -0.00022 0.25192 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 15:21:27 2013.