Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4136. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -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: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9100293156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.295764581649 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0141 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.75D-03 Max=4.24D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=9.72D-04 Max=1.17D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.41D-04 Max=2.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-05 Max=2.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.60D-06 Max=6.79D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-06 Max=1.48D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.49D-07 Max=2.69D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 34 RMS=5.66D-08 Max=4.61D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.95D-09 Max=3.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.30257 -1.13397 -1.02643 -0.90554 -0.80203 Alpha occ. eigenvalues -- -0.70455 -0.61722 -0.56711 -0.52811 -0.48459 Alpha occ. eigenvalues -- -0.47540 -0.45240 -0.44345 -0.42047 -0.41606 Alpha occ. eigenvalues -- -0.31343 -0.30728 Alpha virt. eigenvalues -- -0.00573 0.01556 0.07919 0.14331 0.14421 Alpha virt. eigenvalues -- 0.15716 0.16569 0.16737 0.17614 0.17783 Alpha virt. eigenvalues -- 0.18145 0.18178 0.18983 0.19246 0.19551 Alpha virt. eigenvalues -- 0.20132 0.21744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156111 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.190579 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156830 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.263523 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908818 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.904031 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.262720 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908310 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903868 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889351 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889340 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.835353 0.000000 0.000000 0.000000 14 H 0.000000 0.835096 0.000000 0.000000 15 H 0.000000 0.000000 0.852318 0.000000 16 H 0.000000 0.000000 0.000000 0.852336 Mulliken charges: 1 1 C -0.156111 2 C -0.191416 3 C -0.190579 4 C -0.156830 5 C -0.263523 6 H 0.091182 7 H 0.095969 8 C -0.262720 9 H 0.091690 10 H 0.096132 11 H 0.110649 12 H 0.110660 13 H 0.164647 14 H 0.164904 15 H 0.147682 16 H 0.147664 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008447 2 C 0.084148 3 C 0.084717 4 C -0.009148 5 C -0.076372 8 C -0.074897 APT charges: 1 1 C -0.156111 2 C -0.191416 3 C -0.190579 4 C -0.156830 5 C -0.263523 6 H 0.091182 7 H 0.095969 8 C -0.262720 9 H 0.091690 10 H 0.096132 11 H 0.110649 12 H 0.110660 13 H 0.164647 14 H 0.164904 15 H 0.147682 16 H 0.147664 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008447 2 C 0.084148 3 C 0.084717 4 C -0.009148 5 C -0.076372 8 C -0.074897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5997 Y= 0.0073 Z= 0.1652 Tot= 0.6221 N-N= 1.389100293156D+02 E-N=-2.344049156877D+02 KE=-2.102237598314D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.979 -0.006 68.066 -3.209 -0.083 28.586 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 0.082530943 0.134672984 -0.000165974 2 6 -0.113791042 -0.033960991 -0.044443774 3 6 -0.109097821 -0.045637111 -0.044686188 4 6 0.149343182 -0.050913411 -0.000457249 5 6 -0.022451892 0.077549357 -0.036850270 6 1 -0.011855330 -0.010245668 0.020657906 7 1 -0.007799124 -0.007852075 0.023293836 8 6 0.032123989 -0.075101763 -0.036010330 9 1 -0.015713682 0.000275960 0.020829880 10 1 -0.011024392 0.001032070 0.023329974 11 1 -0.005592703 0.013275092 0.003327441 12 1 0.004221229 -0.013645256 0.002868984 13 1 0.011841983 0.026807202 0.034272246 14 1 0.026314153 -0.012981150 0.033795183 15 1 -0.005969954 0.002371688 0.000099829 16 1 -0.003079538 -0.005646927 0.000138506 ------------------------------------------------------------------- Cartesian Forces: Max 0.149343182 RMS 0.046766914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110913964 RMS 0.029467581 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 --- -0.38179 -0.03334 0.00103 0.00386 0.00803 Eigenvalues --- 0.01088 0.01480 0.01649 0.02270 0.02405 Eigenvalues --- 0.02666 0.03086 0.03391 0.03550 0.04264 Eigenvalues --- 0.04703 0.05390 0.06551 0.07024 0.08341 Eigenvalues --- 0.09221 0.09445 0.09838 0.10482 0.11584 Eigenvalues --- 0.12463 0.18550 0.21399 0.25905 0.26974 Eigenvalues --- 0.30491 0.31115 0.31207 0.33874 0.36454 Eigenvalues --- 0.37587 0.38277 0.40491 0.40933 0.41789 Eigenvalues --- 0.42104 0.68332 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R6 R1 1 0.46834 0.46687 -0.24943 -0.23790 -0.23783 R2 R16 R13 D16 D10 1 0.22070 0.21802 0.21659 0.18866 -0.18590 RFO step: Lambda0=5.541551481D-04 Lambda=-1.65644308D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.07334151 RMS(Int)= 0.00346258 Iteration 2 RMS(Cart)= 0.00429820 RMS(Int)= 0.00094700 Iteration 3 RMS(Cart)= 0.00001472 RMS(Int)= 0.00094689 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00094689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.11091 0.00000 -0.09187 -0.09067 2.79349 R2 2.87795 -0.09280 0.00000 -0.06010 -0.06004 2.81791 R3 2.02201 0.00639 0.00000 0.01062 0.01062 2.03263 R4 2.02201 0.01393 0.00000 0.01262 0.01262 2.03462 R5 2.02201 0.00443 0.00000 0.02017 0.02113 2.04313 R6 2.88416 -0.11083 0.00000 -0.11321 -0.11441 2.76975 R7 2.02201 0.01403 0.00000 0.00815 0.00815 2.03016 R8 2.02201 0.00481 0.00000 0.00729 0.00627 2.02828 R9 2.02201 0.00638 0.00000 0.01003 0.01003 2.03204 R10 2.11616 -0.01204 0.00000 -0.00888 -0.00888 2.10728 R11 2.11615 -0.01284 0.00000 -0.00591 -0.00591 2.11024 R12 2.87795 -0.04308 0.00000 -0.06511 -0.06505 2.81290 R13 3.56871 -0.01211 0.00000 0.09236 0.09300 3.66172 R14 2.11614 -0.01210 0.00000 -0.01024 -0.01024 2.10591 R15 2.11615 -0.01286 0.00000 -0.00860 -0.00860 2.10755 R16 3.57270 -0.01240 0.00000 -0.04126 -0.04200 3.53069 A1 1.91767 0.04980 0.00000 0.05010 0.05222 1.96989 A2 2.18276 -0.02563 0.00000 -0.02650 -0.02756 2.15520 A3 2.18276 -0.02417 0.00000 -0.02361 -0.02466 2.15809 A4 2.09440 0.01284 0.00000 0.00433 0.00215 2.09655 A5 2.09440 -0.03207 0.00000 0.01278 0.01487 2.10927 A6 2.09440 0.01924 0.00000 -0.01712 -0.01915 2.07524 A7 2.09440 0.01290 0.00000 0.02113 0.02130 2.11570 A8 2.09440 -0.03240 0.00000 -0.04381 -0.04550 2.04890 A9 2.09440 0.01950 0.00000 0.02268 0.02288 2.11728 A10 1.91766 0.04958 0.00000 0.02698 0.02654 1.94420 A11 2.18276 -0.02406 0.00000 -0.02308 -0.02309 2.15967 A12 2.18276 -0.02552 0.00000 -0.00390 -0.00393 2.17883 A13 1.87568 0.00960 0.00000 0.01652 0.01607 1.89175 A14 1.92430 0.02410 0.00000 0.03306 0.03256 1.95686 A15 1.71743 -0.01234 0.00000 -0.05371 -0.05480 1.66263 A16 1.92435 -0.01640 0.00000 -0.01229 -0.01228 1.91207 A17 2.47844 -0.01725 0.00000 -0.00488 -0.00607 2.47238 A18 1.48715 0.02621 0.00000 0.04028 0.04201 1.52915 A19 1.92436 0.02388 0.00000 0.03975 0.03942 1.96378 A20 1.92431 -0.01711 0.00000 0.00833 0.00798 1.93229 A21 1.47348 0.02728 0.00000 0.01650 0.01669 1.49017 A22 1.87566 0.00987 0.00000 0.01366 0.01249 1.88815 A23 1.72278 -0.01244 0.00000 0.01016 0.00904 1.73182 A24 2.48392 -0.01723 0.00000 -0.06466 -0.06473 2.41919 A25 1.59421 -0.02828 0.00000 0.07869 0.07609 1.67030 A26 1.60266 -0.02874 0.00000 -0.14800 -0.14666 1.45600 D1 3.14105 0.02233 0.00000 -0.00435 -0.00553 3.13552 D2 -0.00055 0.02817 0.00000 0.06558 0.06531 0.06476 D3 -0.00055 0.00549 0.00000 -0.00653 -0.00711 -0.00766 D4 3.14105 0.01134 0.00000 0.06340 0.06373 -3.07841 D5 0.00091 -0.00013 0.00000 0.04674 0.04711 0.04803 D6 -3.14068 -0.01694 0.00000 0.01463 0.01519 -3.12549 D7 -3.14068 0.01670 0.00000 0.04892 0.04870 -3.09198 D8 0.00091 -0.00011 0.00000 0.01681 0.01677 0.01769 D9 -1.70767 0.02701 0.00000 0.01210 0.01013 -1.69754 D10 1.43392 0.03285 0.00000 0.08203 0.08012 1.51404 D11 3.14108 -0.02238 0.00000 -0.05177 -0.05209 3.08899 D12 -0.00051 -0.00557 0.00000 -0.01965 -0.01975 -0.02026 D13 -0.00051 -0.02845 0.00000 0.00186 0.00225 0.00174 D14 3.14108 -0.01164 0.00000 0.03398 0.03460 -3.10751 D15 1.71787 -0.02772 0.00000 -0.05027 -0.05143 1.66644 D16 -1.42372 -0.03378 0.00000 0.00337 0.00297 -1.42076 D17 0.00104 0.00003 0.00000 -0.01712 -0.01744 -0.01640 D18 2.06934 0.01641 0.00000 0.02954 0.02943 2.09877 D19 -1.69622 0.00473 0.00000 -0.03185 -0.03208 -1.72830 D20 -2.06728 -0.01658 0.00000 -0.05038 -0.05016 -2.11744 D21 0.00102 -0.00020 0.00000 -0.00371 -0.00328 -0.00226 D22 2.51865 -0.01189 0.00000 -0.06510 -0.06480 2.45385 D23 1.69751 -0.00457 0.00000 -0.06110 -0.06089 1.63662 D24 -2.51737 0.01180 0.00000 -0.01444 -0.01401 -2.53139 D25 0.00026 0.00012 0.00000 -0.07583 -0.07553 -0.07527 D26 -2.08918 0.00317 0.00000 0.01584 0.01612 -2.07306 D27 0.23209 -0.02365 0.00000 -0.05700 -0.05653 0.17556 D28 2.27758 -0.02497 0.00000 -0.02463 -0.02225 2.25533 D29 -2.27883 0.02455 0.00000 0.03718 0.03745 -2.24138 D30 2.08984 -0.00374 0.00000 -0.00468 -0.00441 2.08543 D31 -0.24947 0.02406 0.00000 0.04024 0.04002 -0.20944 Item Value Threshold Converged? Maximum Force 0.110914 0.000450 NO RMS Force 0.029468 0.000300 NO Maximum Displacement 0.235931 0.001800 NO RMS Displacement 0.074518 0.001200 NO Predicted change in Energy=-5.598071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383433 0.510084 0.386158 2 6 0 1.093883 0.469992 0.420109 3 6 0 0.148520 2.892792 0.464433 4 6 0 -0.927042 1.897216 0.449054 5 6 0 1.807545 1.288461 -1.386675 6 1 0 2.919251 1.203498 -1.406494 7 1 0 1.396711 0.742598 -2.269991 8 6 0 1.353012 2.705468 -1.421128 9 1 0 2.202969 3.425851 -1.443560 10 1 0 0.714064 2.893108 -2.315758 11 1 0 -0.066811 3.945294 0.459805 12 1 0 1.609709 -0.474479 0.386517 13 1 0 1.157966 2.529809 0.428705 14 1 0 1.670428 1.376166 0.544174 15 1 0 -1.977384 2.127583 0.450430 16 1 0 -0.999605 -0.369173 0.321356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478250 0.000000 3 C 2.442621 2.601083 0.000000 4 C 1.491174 2.474256 1.465688 0.000000 5 C 2.923900 2.108002 2.958520 3.349395 0.000000 6 H 3.821276 2.684488 3.745802 4.326462 1.115124 7 H 3.205948 2.720782 3.695725 3.758480 1.116691 8 C 3.331852 2.907688 2.245268 3.057695 1.488522 9 H 4.305699 3.666120 2.854006 3.964301 2.174404 10 H 3.766119 3.674332 2.837129 3.365890 2.152624 11 H 3.450557 3.664220 1.074314 2.221427 3.739179 12 H 2.223057 1.076676 3.671466 3.473321 2.508247 13 H 2.541065 2.060831 1.073319 2.178956 2.293142 14 H 2.234595 1.081179 2.150050 2.650923 1.937697 15 H 2.271808 3.490158 2.259470 1.075308 4.290077 16 H 1.075621 2.257575 3.461081 2.271143 3.680382 6 7 8 9 10 6 H 0.000000 7 H 1.810024 0.000000 8 C 2.170077 2.139004 0.000000 9 H 2.335227 2.921110 1.114397 0.000000 10 H 2.923080 2.256722 1.115270 1.805930 0.000000 11 H 4.462856 4.455440 2.662888 3.007411 3.069302 12 H 2.783055 2.929791 3.666816 4.348990 4.409661 13 H 2.868655 3.245625 1.868363 2.323854 2.803768 14 H 2.322602 2.897560 2.393786 2.904461 3.375642 15 H 5.317813 4.550097 3.863705 4.769491 3.934681 16 H 4.562477 3.700465 4.245524 5.270068 4.531392 11 12 13 14 15 11 H 0.000000 12 H 4.727630 0.000000 13 H 1.872070 3.038355 0.000000 14 H 3.102505 1.858341 1.267613 0.000000 15 H 2.637129 4.431935 3.161119 3.725580 0.000000 16 H 4.416322 2.612252 3.615347 3.197645 2.684492 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 -1.373566 0.813744 0.324474 2 6 0 -0.301919 1.294364 -0.573190 3 6 0 -0.508573 -1.298352 -0.545720 4 6 0 -1.517270 -0.670442 0.312476 5 6 0 1.546002 0.681917 0.235371 6 1 0 2.369105 1.094734 -0.393585 7 1 0 1.677348 1.057892 1.278630 8 6 0 1.536527 -0.806569 0.239738 9 1 0 2.341010 -1.240320 -0.397872 10 1 0 1.664212 -1.198790 1.275927 11 1 0 -0.437619 -2.366878 -0.631556 12 1 0 -0.101235 2.348690 -0.658936 13 1 0 0.187895 -0.651271 -1.043950 14 1 0 0.246756 0.605302 -1.200165 15 1 0 -2.251409 -1.204088 0.889147 16 1 0 -1.983270 1.466759 0.923466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6811388 3.2098645 2.2407856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0751276215 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999536 0.005219 -0.003144 0.029840 Ang= 3.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.240884019676 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0114 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 0.059425133 0.096863233 0.010561317 2 6 -0.083715042 -0.020702179 -0.045976810 3 6 -0.084228046 -0.038618761 -0.035401704 4 6 0.111425256 -0.035072547 -0.005195801 5 6 -0.015519338 0.065437937 -0.040837279 6 1 -0.009199928 -0.008198860 0.019585906 7 1 -0.006437271 -0.009956821 0.020611631 8 6 0.028312645 -0.065691414 -0.036692498 9 1 -0.013017281 0.001907423 0.020873445 10 1 -0.011987069 0.003569720 0.020863300 11 1 -0.002754425 0.010585750 0.002657071 12 1 0.003155783 -0.011043053 0.003212211 13 1 0.013713756 0.028720016 0.029766223 14 1 0.020324114 -0.014063128 0.035771908 15 1 -0.005973243 0.001272008 0.000475129 16 1 -0.003525044 -0.005009324 -0.000274048 ------------------------------------------------------------------- Cartesian Forces: Max 0.111425256 RMS 0.036848946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079883112 RMS 0.022510416 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 --- -0.37874 -0.03011 0.00324 0.00412 0.00805 Eigenvalues --- 0.01090 0.01485 0.01648 0.02294 0.02402 Eigenvalues --- 0.02667 0.03085 0.03395 0.03572 0.04199 Eigenvalues --- 0.04709 0.05381 0.06549 0.06997 0.08428 Eigenvalues --- 0.09219 0.09478 0.09827 0.10480 0.11569 Eigenvalues --- 0.12442 0.18547 0.21729 0.25913 0.27885 Eigenvalues --- 0.30762 0.31115 0.31357 0.33874 0.36467 Eigenvalues --- 0.37636 0.38269 0.40491 0.40967 0.41909 Eigenvalues --- 0.42100 0.68809 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R1 R16 1 -0.47204 -0.47079 0.24950 0.23866 -0.22878 R2 R6 R13 D16 D10 1 -0.22695 0.22047 -0.20351 -0.19683 0.18165 RFO step: Lambda0=6.302112612D-04 Lambda=-1.17945369D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.06922391 RMS(Int)= 0.00379026 Iteration 2 RMS(Cart)= 0.00447654 RMS(Int)= 0.00124969 Iteration 3 RMS(Cart)= 0.00002025 RMS(Int)= 0.00124956 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00124956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79349 -0.07988 0.00000 -0.10243 -0.10394 2.68955 R2 2.81791 -0.06675 0.00000 -0.04378 -0.04388 2.77403 R3 2.03263 0.00613 0.00000 0.00980 0.00980 2.04243 R4 2.03462 0.01110 0.00000 0.00782 0.00782 2.04244 R5 2.04313 0.00566 0.00000 0.00899 0.00782 2.05095 R6 2.76975 -0.07833 0.00000 -0.07975 -0.07831 2.69144 R7 2.03016 0.01091 0.00000 0.01179 0.01179 2.04195 R8 2.02828 0.00477 0.00000 0.02073 0.02202 2.05030 R9 2.03204 0.00611 0.00000 0.01026 0.01026 2.04230 R10 2.10728 -0.00890 0.00000 -0.00919 -0.00919 2.09809 R11 2.11024 -0.00907 0.00000 -0.00700 -0.00700 2.10324 R12 2.81290 -0.03325 0.00000 -0.07102 -0.07093 2.74197 R13 3.66172 -0.00286 0.00000 -0.00894 -0.01002 3.65170 R14 2.10591 -0.00912 0.00000 -0.00815 -0.00815 2.09775 R15 2.10755 -0.00927 0.00000 -0.00444 -0.00444 2.10311 R16 3.53069 -0.00715 0.00000 0.11844 0.11952 3.65021 A1 1.96989 0.04021 0.00000 0.02416 0.02355 1.99343 A2 2.15520 -0.02009 0.00000 -0.00014 -0.00007 2.15513 A3 2.15809 -0.02014 0.00000 -0.02406 -0.02398 2.13411 A4 2.09655 0.00895 0.00000 0.01961 0.02003 2.11658 A5 2.10927 -0.02101 0.00000 -0.02856 -0.03019 2.07908 A6 2.07524 0.01157 0.00000 0.01164 0.01202 2.08727 A7 2.11570 0.01096 0.00000 0.00612 0.00341 2.11910 A8 2.04890 -0.02469 0.00000 0.02239 0.02527 2.07417 A9 2.11728 0.01389 0.00000 -0.02490 -0.02755 2.08972 A10 1.94420 0.03890 0.00000 0.04529 0.04783 1.99203 A11 2.15967 -0.01996 0.00000 -0.02465 -0.02590 2.13377 A12 2.17883 -0.01935 0.00000 -0.02076 -0.02204 2.15679 A13 1.89175 0.00765 0.00000 0.01386 0.01158 1.90333 A14 1.95686 0.02053 0.00000 0.04448 0.04391 2.00076 A15 1.66263 -0.01245 0.00000 0.00023 -0.00118 1.66145 A16 1.91207 -0.01010 0.00000 0.02008 0.01977 1.93183 A17 2.47238 -0.01694 0.00000 -0.07509 -0.07516 2.39722 A18 1.52915 0.02209 0.00000 0.01813 0.01842 1.54757 A19 1.96378 0.02117 0.00000 0.03900 0.03813 2.00190 A20 1.93229 -0.01136 0.00000 -0.00191 -0.00178 1.93051 A21 1.49017 0.02228 0.00000 0.04222 0.04477 1.53494 A22 1.88815 0.00792 0.00000 0.01701 0.01571 1.90386 A23 1.73182 -0.01252 0.00000 -0.06048 -0.06214 1.66968 A24 2.41919 -0.01703 0.00000 -0.01674 -0.01861 2.40058 A25 1.67030 -0.02336 0.00000 -0.15307 -0.15130 1.51900 A26 1.45600 -0.02553 0.00000 0.06378 0.06043 1.51642 D1 3.13552 0.01683 0.00000 0.04954 0.05019 -3.09748 D2 0.06476 0.02450 0.00000 0.00437 0.00416 0.06892 D3 -0.00766 0.00363 0.00000 0.01779 0.01815 0.01049 D4 -3.07841 0.01130 0.00000 -0.02738 -0.02788 -3.10629 D5 0.04803 0.00100 0.00000 -0.04427 -0.04443 0.00360 D6 -3.12549 -0.01274 0.00000 -0.04859 -0.04815 3.10954 D7 -3.09198 0.01422 0.00000 -0.01248 -0.01285 -3.10483 D8 0.01769 0.00049 0.00000 -0.01680 -0.01657 0.00111 D9 -1.69754 0.02035 0.00000 0.05274 0.05439 -1.64315 D10 1.51404 0.02801 0.00000 0.00776 0.00879 1.52283 D11 3.08899 -0.01869 0.00000 0.00282 0.00431 3.09330 D12 -0.02026 -0.00478 0.00000 0.00726 0.00815 -0.01211 D13 0.00174 -0.02260 0.00000 -0.07114 -0.07083 -0.06909 D14 -3.10751 -0.00869 0.00000 -0.06670 -0.06699 3.10869 D15 1.66644 -0.02371 0.00000 -0.01860 -0.01634 1.65010 D16 -1.42076 -0.02752 0.00000 -0.09366 -0.09117 -1.51193 D17 -0.01640 -0.00066 0.00000 0.01616 0.01664 0.00023 D18 2.09877 0.01608 0.00000 0.06368 0.06358 2.16235 D19 -1.72830 0.00431 0.00000 0.06534 0.06537 -1.66293 D20 -2.11744 -0.01679 0.00000 -0.04386 -0.04393 -2.16137 D21 -0.00226 -0.00005 0.00000 0.00366 0.00301 0.00075 D22 2.45385 -0.01182 0.00000 0.00532 0.00480 2.45866 D23 1.63662 -0.00533 0.00000 0.02337 0.02349 1.66012 D24 -2.53139 0.01141 0.00000 0.07090 0.07043 -2.46095 D25 -0.07527 -0.00037 0.00000 0.07256 0.07222 -0.00304 D26 -2.07306 0.00351 0.00000 0.00132 0.00058 -2.07249 D27 0.17556 -0.02178 0.00000 -0.05625 -0.05546 0.12011 D28 2.25533 -0.01903 0.00000 -0.04484 -0.04509 2.21024 D29 -2.24138 0.02152 0.00000 0.03263 0.02984 -2.21153 D30 2.08543 -0.00338 0.00000 -0.01419 -0.01432 2.07111 D31 -0.20944 0.02278 0.00000 0.07347 0.07233 -0.13712 Item Value Threshold Converged? Maximum Force 0.079883 0.000450 NO RMS Force 0.022510 0.000300 NO Maximum Displacement 0.228084 0.001800 NO RMS Displacement 0.070584 0.001200 NO Predicted change in Energy=-4.297055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340031 0.525444 0.388017 2 6 0 1.078518 0.420232 0.435773 3 6 0 0.179647 2.896206 0.438565 4 6 0 -0.841958 1.904917 0.392141 5 6 0 1.807823 1.321671 -1.391693 6 1 0 2.913951 1.228717 -1.414479 7 1 0 1.377339 0.747103 -2.242161 8 6 0 1.315385 2.686539 -1.393760 9 1 0 2.106362 3.465030 -1.418084 10 1 0 0.617672 2.849995 -2.245269 11 1 0 -0.056078 3.950093 0.401820 12 1 0 1.571426 -0.540863 0.397121 13 1 0 1.212951 2.578882 0.532124 14 1 0 1.672077 1.323320 0.535927 15 1 0 -1.895991 2.135381 0.329733 16 1 0 -0.999311 -0.328401 0.321362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423247 0.000000 3 C 2.427577 2.634089 0.000000 4 C 1.467955 2.427843 1.424249 0.000000 5 C 2.900796 2.164280 2.912037 3.247087 0.000000 6 H 3.785760 2.728717 3.700096 4.222319 1.110261 7 H 3.149020 2.714308 3.638598 3.633917 1.112987 8 C 3.253530 2.922232 2.165935 2.907662 1.450988 9 H 4.229421 3.709992 2.735495 3.795188 2.164211 10 H 3.640732 3.647481 2.719736 3.159054 2.116797 11 H 3.436429 3.707881 1.080554 2.190992 3.687739 12 H 2.188781 1.080812 3.708396 3.436028 2.593216 13 H 2.578590 2.164977 1.084971 2.167135 2.373926 14 H 2.169576 1.085316 2.170436 2.584434 1.932395 15 H 2.239711 3.435212 2.213362 1.080738 4.164573 16 H 1.080808 2.211542 3.435370 2.239973 3.679306 6 7 8 9 10 6 H 0.000000 7 H 1.810576 0.000000 8 C 2.163582 2.117790 0.000000 9 H 2.377669 2.932184 1.110083 0.000000 10 H 2.931153 2.235902 1.112920 1.810718 0.000000 11 H 4.418813 4.393685 2.588742 2.867662 2.944696 12 H 2.866301 2.943185 3.699856 4.430384 4.403384 13 H 2.916438 3.328527 1.931608 2.320938 2.853379 14 H 2.314149 2.852485 2.389411 2.931499 3.343286 15 H 5.196139 4.388239 3.686073 4.565266 3.668761 16 H 4.555369 3.657434 4.170050 5.202018 4.393681 11 12 13 14 15 11 H 0.000000 12 H 4.776764 0.000000 13 H 1.872868 3.143173 0.000000 14 H 3.147132 1.872051 1.336880 0.000000 15 H 2.585277 4.380617 3.146931 3.665115 0.000000 16 H 4.381971 2.580615 3.659347 3.148101 2.621893 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 -1.392335 0.726342 0.313551 2 6 0 -0.425530 1.316026 -0.548535 3 6 0 -0.408449 -1.318007 -0.550011 4 6 0 -1.385266 -0.741595 0.311420 5 6 0 1.507266 0.731591 0.230466 6 1 0 2.296363 1.201927 -0.393065 7 1 0 1.581649 1.125579 1.268724 8 6 0 1.521187 -0.719330 0.230605 9 1 0 2.318778 -1.175636 -0.392225 10 1 0 1.602360 -1.110227 1.269451 11 1 0 -0.270869 -2.388132 -0.609168 12 1 0 -0.304166 2.388515 -0.605051 13 1 0 0.193416 -0.662955 -1.171163 14 1 0 0.183828 0.673880 -1.176422 15 1 0 -2.045387 -1.322488 0.939750 16 1 0 -2.057211 1.299375 0.944199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6742256 3.3773568 2.3144316 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0512897363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 -0.004809 -0.002908 -0.028908 Ang= -3.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.199674804102 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0094 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 0.035669920 0.065370371 0.004388214 2 6 -0.054347232 -0.016176025 -0.032031775 3 6 -0.052980570 -0.022993534 -0.031917756 4 6 0.069947376 -0.026496174 0.003493188 5 6 -0.010359554 0.054201714 -0.044148595 6 1 -0.006603248 -0.007715214 0.020046504 7 1 -0.005816489 -0.011419964 0.018731650 8 6 0.026302647 -0.049403744 -0.043384311 9 1 -0.010037927 0.001754117 0.020206549 10 1 -0.011883117 0.005240162 0.018747482 11 1 -0.002160698 0.008129417 0.002552367 12 1 0.003639912 -0.007524556 0.002282480 13 1 0.006869065 0.026141452 0.030576429 14 1 0.021576629 -0.015621991 0.030389759 15 1 -0.005784181 0.000793681 0.000045855 16 1 -0.004032531 -0.004279712 0.000021959 ------------------------------------------------------------------- Cartesian Forces: Max 0.069947376 RMS 0.027137188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044689588 RMS 0.015968395 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 --- -0.37796 -0.02585 -0.00481 0.00390 0.00805 Eigenvalues --- 0.01089 0.01460 0.01646 0.02304 0.02397 Eigenvalues --- 0.02669 0.03078 0.03394 0.03583 0.03976 Eigenvalues --- 0.04700 0.05356 0.06542 0.06902 0.08567 Eigenvalues --- 0.09217 0.09523 0.09835 0.10475 0.11573 Eigenvalues --- 0.12414 0.18540 0.22195 0.26000 0.28839 Eigenvalues --- 0.31019 0.31115 0.32758 0.33874 0.36449 Eigenvalues --- 0.37877 0.38260 0.40491 0.41087 0.42093 Eigenvalues --- 0.42264 0.71253 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R1 1 -0.47943 -0.46864 0.25332 -0.23184 0.22825 R6 R16 R13 D10 D16 1 0.22476 -0.22154 -0.21210 0.18951 -0.18874 RFO step: Lambda0=2.477977030D-04 Lambda=-8.65358100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.06878656 RMS(Int)= 0.00386940 Iteration 2 RMS(Cart)= 0.00453593 RMS(Int)= 0.00133731 Iteration 3 RMS(Cart)= 0.00001932 RMS(Int)= 0.00133719 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00133719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68955 -0.04355 0.00000 -0.03141 -0.03012 2.65943 R2 2.77403 -0.04007 0.00000 -0.03775 -0.03769 2.73634 R3 2.04243 0.00584 0.00000 0.01118 0.01118 2.05361 R4 2.04244 0.00827 0.00000 0.01083 0.01083 2.05327 R5 2.05095 0.00556 0.00000 0.01954 0.02061 2.07156 R6 2.69144 -0.04469 0.00000 -0.05367 -0.05496 2.63648 R7 2.04195 0.00831 0.00000 0.00609 0.00609 2.04804 R8 2.05030 0.00578 0.00000 0.00348 0.00233 2.05263 R9 2.04230 0.00581 0.00000 0.01064 0.01064 2.05293 R10 2.09809 -0.00634 0.00000 -0.00763 -0.00763 2.09046 R11 2.10324 -0.00617 0.00000 -0.00403 -0.00403 2.09921 R12 2.74197 -0.02027 0.00000 -0.06031 -0.06023 2.68174 R13 3.65170 0.00376 0.00000 0.14039 0.14104 3.79274 R14 2.09775 -0.00637 0.00000 -0.00939 -0.00939 2.08836 R15 2.10311 -0.00612 0.00000 -0.00696 -0.00696 2.09615 R16 3.65021 0.00345 0.00000 -0.01748 -0.01823 3.63198 A1 1.99343 0.03201 0.00000 0.04734 0.04967 2.04310 A2 2.15513 -0.01535 0.00000 -0.02262 -0.02379 2.13134 A3 2.13411 -0.01698 0.00000 -0.02485 -0.02601 2.10810 A4 2.11658 0.00803 0.00000 0.00126 -0.00150 2.11508 A5 2.07908 -0.01561 0.00000 0.02741 0.02931 2.10838 A6 2.08727 0.00748 0.00000 -0.03056 -0.03304 2.05423 A7 2.11910 0.00781 0.00000 0.01815 0.01832 2.13742 A8 2.07417 -0.01551 0.00000 -0.03361 -0.03547 2.03870 A9 2.08972 0.00761 0.00000 0.01650 0.01670 2.10642 A10 1.99203 0.03186 0.00000 0.02236 0.02196 2.01399 A11 2.13377 -0.01681 0.00000 -0.02175 -0.02174 2.11203 A12 2.15679 -0.01538 0.00000 -0.00160 -0.00162 2.15517 A13 1.90333 0.00599 0.00000 0.01718 0.01435 1.91768 A14 2.00076 0.01806 0.00000 0.04049 0.03963 2.04040 A15 1.66145 -0.01338 0.00000 -0.06938 -0.07127 1.59018 A16 1.93183 -0.00687 0.00000 0.01178 0.01226 1.94410 A17 2.39722 -0.01733 0.00000 -0.03660 -0.03884 2.35838 A18 1.54757 0.02046 0.00000 0.04794 0.04997 1.59754 A19 2.00190 0.01785 0.00000 0.04969 0.04867 2.05058 A20 1.93051 -0.00720 0.00000 0.03075 0.03024 1.96076 A21 1.53494 0.02125 0.00000 0.02361 0.02432 1.55926 A22 1.90386 0.00620 0.00000 0.01527 0.01116 1.91502 A23 1.66968 -0.01354 0.00000 -0.01195 -0.01394 1.65574 A24 2.40058 -0.01738 0.00000 -0.09328 -0.09354 2.30704 A25 1.51900 -0.01515 0.00000 0.07929 0.07640 1.59541 A26 1.51642 -0.01535 0.00000 -0.14721 -0.14488 1.37155 D1 -3.09748 0.01371 0.00000 -0.01101 -0.01230 -3.10978 D2 0.06892 0.01884 0.00000 0.07798 0.07793 0.14685 D3 0.01049 0.00311 0.00000 -0.01599 -0.01670 -0.00620 D4 -3.10629 0.00824 0.00000 0.07300 0.07354 -3.03275 D5 0.00360 -0.00008 0.00000 0.04481 0.04521 0.04881 D6 3.10954 -0.01048 0.00000 0.01491 0.01542 3.12497 D7 -3.10483 0.01036 0.00000 0.04969 0.04953 -3.05530 D8 0.00111 -0.00004 0.00000 0.01979 0.01974 0.02085 D9 -1.64315 0.01684 0.00000 0.00122 -0.00084 -1.64399 D10 1.52283 0.02187 0.00000 0.08825 0.08591 1.60874 D11 3.09330 -0.01375 0.00000 -0.05431 -0.05477 3.03853 D12 -0.01211 -0.00318 0.00000 -0.02351 -0.02371 -0.03582 D13 -0.06909 -0.01892 0.00000 0.00409 0.00447 -0.06462 D14 3.10869 -0.00836 0.00000 0.03489 0.03553 -3.13897 D15 1.65010 -0.01735 0.00000 -0.05686 -0.05826 1.59185 D16 -1.51193 -0.02243 0.00000 0.00057 -0.00010 -1.51203 D17 0.00023 0.00003 0.00000 -0.02126 -0.02168 -0.02144 D18 2.16235 0.01613 0.00000 0.06184 0.06233 2.22468 D19 -1.66293 0.00507 0.00000 -0.01927 -0.01908 -1.68200 D20 -2.16137 -0.01622 0.00000 -0.08461 -0.08465 -2.24602 D21 0.00075 -0.00013 0.00000 -0.00150 -0.00064 0.00011 D22 2.45866 -0.01118 0.00000 -0.08261 -0.08205 2.37661 D23 1.66012 -0.00500 0.00000 -0.07492 -0.07544 1.58467 D24 -2.46095 0.01110 0.00000 0.00819 0.00857 -2.45239 D25 -0.00304 0.00004 0.00000 -0.07292 -0.07284 -0.07588 D26 -2.07249 0.00288 0.00000 0.02559 0.02462 -2.04786 D27 0.12011 -0.02095 0.00000 -0.07455 -0.07196 0.04815 D28 2.21024 -0.01687 0.00000 -0.01823 -0.01617 2.19407 D29 -2.21153 0.01650 0.00000 0.04595 0.04642 -2.16511 D30 2.07111 -0.00333 0.00000 -0.00610 -0.00442 2.06669 D31 -0.13712 0.02144 0.00000 0.07130 0.06941 -0.06770 Item Value Threshold Converged? Maximum Force 0.044690 0.000450 NO RMS Force 0.015968 0.000300 NO Maximum Displacement 0.207421 0.001800 NO RMS Displacement 0.069881 0.001200 NO Predicted change in Energy=-3.085620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.281482 0.572382 0.338186 2 6 0 1.117460 0.434615 0.405295 3 6 0 0.137032 2.936174 0.453100 4 6 0 -0.814534 1.917432 0.396755 5 6 0 1.773415 1.310920 -1.372547 6 1 0 2.865194 1.133228 -1.385840 7 1 0 1.283395 0.710777 -2.168607 8 6 0 1.342338 2.662613 -1.404027 9 1 0 2.121398 3.446275 -1.418573 10 1 0 0.606058 2.851702 -2.211830 11 1 0 -0.130467 3.985359 0.405913 12 1 0 1.590580 -0.541184 0.337834 13 1 0 1.178050 2.631525 0.510648 14 1 0 1.755973 1.295743 0.634348 15 1 0 -1.883850 2.098885 0.334881 16 1 0 -0.940779 -0.282177 0.211599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407310 0.000000 3 C 2.403304 2.687251 0.000000 4 C 1.448010 2.435450 1.395166 0.000000 5 C 2.773923 2.087800 2.941460 3.193081 0.000000 6 H 3.631582 2.598230 3.751690 4.163294 1.106225 7 H 2.958379 2.593987 3.624898 3.526812 1.110856 8 C 3.168779 2.878922 2.230811 2.906924 1.419116 9 H 4.137547 3.661213 2.775080 3.775245 2.164013 10 H 3.533498 3.599053 2.707207 3.113785 2.107398 11 H 3.416988 3.763656 1.083777 2.178154 3.733673 12 H 2.178221 1.086544 3.770690 3.439889 2.527672 13 H 2.529831 2.200270 1.086204 2.119738 2.375896 14 H 2.182243 1.096224 2.311889 2.655268 2.007029 15 H 2.213099 3.432582 2.190661 1.086366 4.112395 16 H 1.086724 2.188071 3.402614 2.210995 3.523397 6 7 8 9 10 6 H 0.000000 7 H 1.814739 0.000000 8 C 2.158342 2.097074 0.000000 9 H 2.429915 2.957659 1.105112 0.000000 10 H 2.956198 2.245932 1.109237 1.810809 0.000000 11 H 4.507662 4.398869 2.682293 2.947925 2.946222 12 H 2.720175 2.818514 3.655136 4.389369 4.356805 13 H 2.947545 3.298300 1.921962 2.296871 2.790616 14 H 2.310400 2.902081 2.488856 2.995465 3.441517 15 H 5.142645 4.269161 3.708083 4.575158 3.640345 16 H 4.363555 3.405626 4.061361 5.092714 4.252870 11 12 13 14 15 11 H 0.000000 12 H 4.843164 0.000000 13 H 1.885750 3.204081 0.000000 14 H 3.293156 1.868041 1.460689 0.000000 15 H 2.576467 4.363673 3.112849 3.739389 0.000000 16 H 4.348129 2.547704 3.615042 3.152938 2.563989 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 -1.246776 0.825693 0.310476 2 6 0 -0.267694 1.347827 -0.555144 3 6 0 -0.573334 -1.321889 -0.532278 4 6 0 -1.436467 -0.609807 0.301045 5 6 0 1.516950 0.601863 0.230664 6 1 0 2.310038 1.073524 -0.379484 7 1 0 1.547443 1.003878 1.265775 8 6 0 1.462191 -0.816194 0.227609 9 1 0 2.198278 -1.353754 -0.397273 10 1 0 1.460553 -1.240333 1.252553 11 1 0 -0.551111 -2.405143 -0.557600 12 1 0 -0.049491 2.411916 -0.581181 13 1 0 0.113335 -0.738968 -1.139344 14 1 0 0.222155 0.708873 -1.299114 15 1 0 -2.164149 -1.082514 0.954665 16 1 0 -1.816277 1.457564 0.986772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6352715 3.5033862 2.3613539 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6235667045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998966 0.003544 -0.001354 0.045311 Ang= 5.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.171758925650 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0081 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 0.023099044 0.038115922 0.009877070 2 6 -0.035004393 -0.006165546 -0.025371088 3 6 -0.034097838 -0.015377517 -0.024248866 4 6 0.042946408 -0.018366969 -0.000720084 5 6 -0.002922155 0.034557558 -0.044774535 6 1 -0.004012526 -0.004939184 0.017712670 7 1 -0.004670649 -0.010613821 0.015480105 8 6 0.019042250 -0.032299776 -0.041644289 9 1 -0.006960150 0.002086967 0.019187676 10 1 -0.011138188 0.005415038 0.016372759 11 1 -0.000508911 0.005669818 0.002591151 12 1 0.001700130 -0.005677295 0.001883637 13 1 0.008495528 0.026081883 0.026962947 14 1 0.011371758 -0.015538513 0.026558175 15 1 -0.004435836 0.000421645 0.000527454 16 1 -0.002904471 -0.003370211 -0.000394783 ------------------------------------------------------------------- Cartesian Forces: Max 0.044774535 RMS 0.019765379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028476145 RMS 0.011114023 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.37452 -0.01936 0.00356 0.00752 0.00842 Eigenvalues --- 0.01114 0.01478 0.01668 0.02369 0.02564 Eigenvalues --- 0.02677 0.03066 0.03388 0.03729 0.03957 Eigenvalues --- 0.04699 0.05309 0.06553 0.07024 0.08725 Eigenvalues --- 0.09212 0.09566 0.09835 0.10472 0.11551 Eigenvalues --- 0.12311 0.18528 0.22157 0.26202 0.29362 Eigenvalues --- 0.31014 0.31114 0.32898 0.33874 0.36667 Eigenvalues --- 0.37747 0.38235 0.40492 0.41126 0.42066 Eigenvalues --- 0.42175 0.71894 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R2 R1 1 0.47443 0.46951 -0.25940 0.23597 -0.23442 R16 R6 R13 D16 D10 1 0.23028 -0.21703 0.20963 0.19498 -0.17721 RFO step: Lambda0=3.317662278D-05 Lambda=-6.50149877D-02. 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)= 0.06216185 RMS(Int)= 0.00392278 Iteration 2 RMS(Cart)= 0.00423105 RMS(Int)= 0.00163555 Iteration 3 RMS(Cart)= 0.00002317 RMS(Int)= 0.00163544 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00163544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65943 -0.02848 0.00000 -0.02446 -0.02586 2.63357 R2 2.73634 -0.02250 0.00000 -0.01971 -0.01978 2.71656 R3 2.05361 0.00446 0.00000 0.00765 0.00765 2.06126 R4 2.05327 0.00572 0.00000 0.00452 0.00452 2.05779 R5 2.07156 0.00351 0.00000 -0.00218 -0.00329 2.06827 R6 2.63648 -0.02160 0.00000 0.00392 0.00525 2.64173 R7 2.04804 0.00550 0.00000 0.00727 0.00727 2.05531 R8 2.05263 0.00437 0.00000 0.01218 0.01340 2.06603 R9 2.05293 0.00441 0.00000 0.00784 0.00784 2.06077 R10 2.09046 -0.00338 0.00000 -0.00648 -0.00648 2.08398 R11 2.09921 -0.00330 0.00000 -0.00581 -0.00581 2.09341 R12 2.68174 -0.00694 0.00000 -0.04053 -0.04049 2.64125 R13 3.79274 0.01011 0.00000 0.07993 0.07907 3.87180 R14 2.08836 -0.00368 0.00000 -0.00590 -0.00590 2.08246 R15 2.09615 -0.00361 0.00000 -0.00416 -0.00416 2.09200 R16 3.63198 0.00701 0.00000 0.15473 0.15563 3.78761 A1 2.04310 0.02239 0.00000 0.01494 0.01472 2.05783 A2 2.13134 -0.01090 0.00000 -0.00151 -0.00163 2.12971 A3 2.10810 -0.01175 0.00000 -0.01451 -0.01462 2.09348 A4 2.11508 0.00440 0.00000 0.00904 0.00952 2.12460 A5 2.10838 -0.00889 0.00000 -0.00643 -0.00738 2.10100 A6 2.05423 0.00396 0.00000 -0.00087 -0.00048 2.05375 A7 2.13742 0.00570 0.00000 -0.00510 -0.00781 2.12961 A8 2.03870 -0.00968 0.00000 0.03959 0.04259 2.08129 A9 2.10642 0.00414 0.00000 -0.03203 -0.03465 2.07177 A10 2.01399 0.02355 0.00000 0.03760 0.04035 2.05434 A11 2.11203 -0.01259 0.00000 -0.01717 -0.01850 2.09354 A12 2.15517 -0.01134 0.00000 -0.02071 -0.02209 2.13308 A13 1.91768 0.00346 0.00000 0.01493 0.00994 1.92762 A14 2.04040 0.01291 0.00000 0.03777 0.03638 2.07677 A15 1.59018 -0.01085 0.00000 -0.03079 -0.03258 1.55760 A16 1.94410 -0.00178 0.00000 0.04570 0.04506 1.98916 A17 2.35838 -0.01625 0.00000 -0.09804 -0.09809 2.26029 A18 1.59754 0.01490 0.00000 0.02467 0.02565 1.62319 A19 2.05058 0.01394 0.00000 0.03465 0.03315 2.08372 A20 1.96076 -0.00387 0.00000 0.02954 0.02987 1.99063 A21 1.55926 0.01673 0.00000 0.05053 0.05321 1.61247 A22 1.91502 0.00424 0.00000 0.02036 0.01571 1.93073 A23 1.65574 -0.01410 0.00000 -0.08636 -0.08849 1.56725 A24 2.30704 -0.01467 0.00000 -0.05510 -0.05801 2.24903 A25 1.59541 -0.01151 0.00000 -0.13795 -0.13576 1.45965 A26 1.37155 -0.00646 0.00000 0.03078 0.02741 1.39896 D1 -3.10978 0.00921 0.00000 0.04451 0.04497 -3.06482 D2 0.14685 0.01447 0.00000 0.02644 0.02617 0.17302 D3 -0.00620 0.00134 0.00000 0.01188 0.01223 0.00602 D4 -3.03275 0.00661 0.00000 -0.00619 -0.00657 -3.03932 D5 0.04881 -0.00070 0.00000 -0.03649 -0.03665 0.01216 D6 3.12497 -0.00733 0.00000 -0.04166 -0.04127 3.08370 D7 -3.05530 0.00705 0.00000 -0.00462 -0.00490 -3.06021 D8 0.02085 0.00041 0.00000 -0.00978 -0.00952 0.01133 D9 -1.64399 0.01061 0.00000 0.04813 0.04962 -1.59437 D10 1.60874 0.01563 0.00000 0.03002 0.03090 1.63965 D11 3.03853 -0.00882 0.00000 0.00089 0.00230 3.04082 D12 -0.03582 -0.00200 0.00000 0.00597 0.00680 -0.02902 D13 -0.06462 -0.01363 0.00000 -0.07144 -0.07115 -0.13577 D14 -3.13897 -0.00681 0.00000 -0.06636 -0.06665 3.07757 D15 1.59185 -0.01098 0.00000 -0.01459 -0.01221 1.57964 D16 -1.51203 -0.01574 0.00000 -0.08615 -0.08375 -1.59578 D17 -0.02144 -0.00055 0.00000 0.00910 0.00950 -0.01195 D18 2.22468 0.01498 0.00000 0.10114 0.10129 2.32597 D19 -1.68200 0.00614 0.00000 0.07894 0.07984 -1.60216 D20 -2.24602 -0.01520 0.00000 -0.08844 -0.08910 -2.33512 D21 0.00011 0.00033 0.00000 0.00360 0.00270 0.00280 D22 2.37661 -0.00851 0.00000 -0.01861 -0.01875 2.35785 D23 1.58467 -0.00457 0.00000 -0.01122 -0.01188 1.57280 D24 -2.45239 0.01096 0.00000 0.08083 0.07992 -2.37247 D25 -0.07588 0.00212 0.00000 0.05862 0.05847 -0.01742 D26 -2.04786 0.00148 0.00000 -0.00600 -0.00821 -2.05607 D27 0.04815 -0.01573 0.00000 -0.07835 -0.07574 -0.02759 D28 2.19407 -0.01153 0.00000 -0.04345 -0.04374 2.15033 D29 -2.16511 0.01407 0.00000 0.03724 0.03517 -2.12994 D30 2.06669 -0.00099 0.00000 0.00060 0.00251 2.06920 D31 -0.06770 0.01837 0.00000 0.10423 0.09994 0.03224 Item Value Threshold Converged? Maximum Force 0.028476 0.000450 NO RMS Force 0.011114 0.000300 NO Maximum Displacement 0.188850 0.001800 NO RMS Displacement 0.063373 0.001200 NO Predicted change in Energy=-2.619435D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260009 0.569890 0.339965 2 6 0 1.119040 0.385415 0.419907 3 6 0 0.172267 2.956364 0.425176 4 6 0 -0.760222 1.917555 0.350390 5 6 0 1.773159 1.335207 -1.396378 6 1 0 2.859715 1.146667 -1.394120 7 1 0 1.268565 0.681669 -2.134930 8 6 0 1.314750 2.655579 -1.399853 9 1 0 2.044366 3.481362 -1.388799 10 1 0 0.513466 2.853103 -2.137728 11 1 0 -0.120384 4.000816 0.345147 12 1 0 1.569826 -0.603093 0.346260 13 1 0 1.224582 2.717931 0.601464 14 1 0 1.777861 1.228642 0.649713 15 1 0 -1.828699 2.102617 0.234946 16 1 0 -0.948501 -0.265456 0.205975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393628 0.000000 3 C 2.426805 2.739743 0.000000 4 C 1.437540 2.425678 1.397946 0.000000 5 C 2.781074 2.151481 2.917031 3.131828 0.000000 6 H 3.615577 2.626813 3.715806 4.091640 1.102794 7 H 2.911038 2.576299 3.595866 3.438053 1.107784 8 C 3.139575 2.916072 2.174045 2.813101 1.397689 9 H 4.095783 3.703045 2.659114 3.651847 2.163237 10 H 3.456919 3.605233 2.587578 2.947586 2.107235 11 H 3.433769 3.822681 1.087625 2.179311 3.704576 12 H 2.173528 1.088935 3.824806 3.432609 2.614410 13 H 2.624209 2.341951 1.093296 2.154782 2.490830 14 H 2.163981 1.094481 2.369256 2.646896 2.048869 15 H 2.195693 3.416454 2.183789 1.090513 4.027843 16 H 1.090770 2.178102 3.418231 2.195870 3.540776 6 7 8 9 10 6 H 0.000000 7 H 1.815703 0.000000 8 C 2.159574 2.106844 0.000000 9 H 2.472978 2.999477 1.101989 0.000000 10 H 2.994956 2.298980 1.107038 1.816387 0.000000 11 H 4.477968 4.369976 2.629505 2.821798 2.807788 12 H 2.784672 2.810280 3.705795 4.463003 4.385361 13 H 3.020742 3.411179 2.004316 2.283861 2.833219 14 H 2.313953 2.883192 2.539948 3.049804 3.465169 15 H 5.054594 4.150717 3.586029 4.420195 3.417389 16 H 4.365422 3.360397 4.029074 5.053634 4.166018 11 12 13 14 15 11 H 0.000000 12 H 4.904364 0.000000 13 H 1.876280 3.348660 0.000000 14 H 3.373580 1.868319 1.589474 0.000000 15 H 2.556099 4.345484 3.136156 3.734052 0.000000 16 H 4.348129 2.544730 3.712049 3.140428 2.526531 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 -1.307675 0.722453 0.305428 2 6 0 -0.414157 1.366145 -0.548672 3 6 0 -0.426889 -1.373563 -0.543286 4 6 0 -1.322099 -0.715014 0.304751 5 6 0 1.472512 0.697180 0.239892 6 1 0 2.204243 1.244973 -0.377073 7 1 0 1.412773 1.139777 1.253660 8 6 0 1.489986 -0.700369 0.230580 9 1 0 2.224328 -1.227822 -0.399432 10 1 0 1.438760 -1.158994 1.236846 11 1 0 -0.313020 -2.455168 -0.533711 12 1 0 -0.300756 2.449159 -0.548287 13 1 0 0.155300 -0.790621 -1.261985 14 1 0 0.133192 0.798052 -1.307334 15 1 0 -1.968986 -1.253324 0.998277 16 1 0 -1.935902 1.272976 1.006880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5304126 3.6027257 2.3868243 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7341101718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999118 -0.003170 -0.000751 -0.041857 Ang= -4.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.148590694278 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0070 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 0.020279036 0.027574705 0.005852616 2 6 -0.029011257 -0.002592694 -0.017338488 3 6 -0.028442303 -0.022823357 -0.019009474 4 6 0.036439227 -0.003173654 0.004612989 5 6 0.000029057 0.023879345 -0.041104961 6 1 -0.002509518 -0.003375218 0.016539580 7 1 -0.004293556 -0.008096274 0.013325895 8 6 0.013970274 -0.020251965 -0.040567148 9 1 -0.003942790 0.001011556 0.016461490 10 1 -0.008619543 0.003813329 0.013208881 11 1 -0.001333509 0.003621319 0.002124673 12 1 0.001118741 -0.003599696 0.001119123 13 1 0.001432645 0.017140204 0.023315650 14 1 0.009728632 -0.011538762 0.021311737 15 1 -0.002893086 0.000764972 0.000146759 16 1 -0.001952049 -0.002353810 0.000000675 ------------------------------------------------------------------- Cartesian Forces: Max 0.041104961 RMS 0.016198256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028678967 RMS 0.008527201 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 --- -0.36669 -0.00398 0.00403 0.00810 0.01102 Eigenvalues --- 0.01336 0.01641 0.01699 0.02505 0.02627 Eigenvalues --- 0.02936 0.03041 0.03395 0.03864 0.04266 Eigenvalues --- 0.04684 0.05263 0.06691 0.07170 0.08854 Eigenvalues --- 0.09205 0.09698 0.09836 0.10464 0.11551 Eigenvalues --- 0.12161 0.18509 0.22172 0.26791 0.29357 Eigenvalues --- 0.31014 0.31115 0.32864 0.33874 0.36753 Eigenvalues --- 0.37819 0.38217 0.40494 0.41126 0.42055 Eigenvalues --- 0.42243 0.72194 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R2 1 0.48023 0.45048 -0.27135 0.24270 0.24116 R1 R13 R6 D10 D16 1 -0.22961 0.22595 -0.20928 -0.17833 0.17534 RFO step: Lambda0=2.201741003D-04 Lambda=-4.00794977D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.05825513 RMS(Int)= 0.00316956 Iteration 2 RMS(Cart)= 0.00391524 RMS(Int)= 0.00113922 Iteration 3 RMS(Cart)= 0.00001730 RMS(Int)= 0.00113914 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00113914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63357 -0.02281 0.00000 -0.00948 -0.01071 2.62286 R2 2.71656 -0.01663 0.00000 -0.02185 -0.02200 2.69456 R3 2.06126 0.00303 0.00000 0.00586 0.00586 2.06711 R4 2.05779 0.00366 0.00000 0.00198 0.00198 2.05977 R5 2.06827 0.00196 0.00000 -0.00117 -0.00213 2.06614 R6 2.64173 -0.02868 0.00000 -0.03724 -0.03617 2.60557 R7 2.05531 0.00368 0.00000 0.00697 0.00697 2.06229 R8 2.06603 0.00244 0.00000 0.00721 0.00828 2.07431 R9 2.06077 0.00295 0.00000 0.00662 0.00662 2.06739 R10 2.08398 -0.00186 0.00000 -0.00482 -0.00482 2.07916 R11 2.09341 -0.00215 0.00000 -0.00558 -0.00558 2.08782 R12 2.64125 -0.00434 0.00000 -0.00457 -0.00437 2.63688 R13 3.87180 0.01106 0.00000 -0.00772 -0.00822 3.86358 R14 2.08246 -0.00169 0.00000 -0.00227 -0.00227 2.08019 R15 2.09200 -0.00188 0.00000 -0.00135 -0.00135 2.09065 R16 3.78761 0.01185 0.00000 0.21236 0.21285 4.00046 A1 2.05783 0.01619 0.00000 0.01868 0.01824 2.07607 A2 2.12971 -0.00803 0.00000 -0.01150 -0.01133 2.11839 A3 2.09348 -0.00842 0.00000 -0.00797 -0.00778 2.08570 A4 2.12460 0.00318 0.00000 -0.00119 -0.00101 2.12359 A5 2.10100 -0.00642 0.00000 -0.00892 -0.01037 2.09064 A6 2.05375 0.00291 0.00000 0.01429 0.01445 2.06820 A7 2.12961 0.00247 0.00000 0.00488 0.00112 2.13073 A8 2.08129 -0.00477 0.00000 0.02956 0.03015 2.11144 A9 2.07177 0.00216 0.00000 -0.03814 -0.04148 2.03030 A10 2.05434 0.01599 0.00000 0.02402 0.02593 2.08027 A11 2.09354 -0.00805 0.00000 -0.01508 -0.01609 2.07745 A12 2.13308 -0.00819 0.00000 -0.01026 -0.01129 2.12179 A13 1.92762 0.00226 0.00000 0.02285 0.02017 1.94779 A14 2.07677 0.00942 0.00000 0.02314 0.02229 2.09906 A15 1.55760 -0.01023 0.00000 -0.04713 -0.04809 1.50951 A16 1.98916 -0.00037 0.00000 0.02339 0.02262 2.01178 A17 2.26029 -0.01174 0.00000 -0.06249 -0.06241 2.19788 A18 1.62319 0.00947 0.00000 0.02072 0.02160 1.64479 A19 2.08372 0.00881 0.00000 0.01100 0.00995 2.09367 A20 1.99063 -0.00046 0.00000 0.00568 0.00590 1.99652 A21 1.61247 0.01050 0.00000 0.02618 0.02792 1.64039 A22 1.93073 0.00233 0.00000 0.02086 0.02008 1.95081 A23 1.56725 -0.01064 0.00000 -0.06048 -0.06103 1.50623 A24 2.24903 -0.01201 0.00000 -0.01666 -0.01796 2.23108 A25 1.45965 -0.00501 0.00000 -0.15455 -0.15206 1.30759 A26 1.39896 -0.00461 0.00000 0.02317 0.02045 1.41941 D1 -3.06482 0.00513 0.00000 0.04554 0.04577 -3.01905 D2 0.17302 0.00908 0.00000 -0.00750 -0.00782 0.16521 D3 0.00602 0.00065 0.00000 0.03233 0.03252 0.03854 D4 -3.03932 0.00460 0.00000 -0.02071 -0.02107 -3.06039 D5 0.01216 -0.00019 0.00000 -0.02058 -0.02097 -0.00882 D6 3.08370 -0.00443 0.00000 -0.04155 -0.04146 3.04224 D7 -3.06021 0.00421 0.00000 -0.00748 -0.00780 -3.06801 D8 0.01133 -0.00003 0.00000 -0.02845 -0.02829 -0.01696 D9 -1.59437 0.00513 0.00000 0.04775 0.04914 -1.54522 D10 1.63965 0.00888 0.00000 -0.00240 -0.00196 1.63769 D11 3.04082 -0.00478 0.00000 0.01300 0.01425 3.05507 D12 -0.02902 -0.00048 0.00000 0.03463 0.03543 0.00640 D13 -0.13577 -0.00947 0.00000 -0.11322 -0.11340 -0.24917 D14 3.07757 -0.00517 0.00000 -0.09158 -0.09222 2.98535 D15 1.57964 -0.00536 0.00000 0.02271 0.02404 1.60369 D16 -1.59578 -0.00988 0.00000 -0.09848 -0.09581 -1.69160 D17 -0.01195 0.00015 0.00000 0.02880 0.02922 0.01727 D18 2.32597 0.01364 0.00000 0.08256 0.08256 2.40853 D19 -1.60216 0.00599 0.00000 0.08293 0.08312 -1.51904 D20 -2.33512 -0.01366 0.00000 -0.06147 -0.06158 -2.39670 D21 0.00280 -0.00017 0.00000 -0.00772 -0.00824 -0.00544 D22 2.35785 -0.00783 0.00000 -0.00734 -0.00768 2.35017 D23 1.57280 -0.00574 0.00000 -0.01227 -0.01258 1.56022 D24 -2.37247 0.00775 0.00000 0.04149 0.04076 -2.33171 D25 -0.01742 0.00010 0.00000 0.04186 0.04132 0.02390 D26 -2.05607 -0.00049 0.00000 -0.03538 -0.03662 -2.09269 D27 -0.02759 -0.01136 0.00000 -0.07192 -0.07074 -0.09834 D28 2.15033 -0.00951 0.00000 -0.05636 -0.05633 2.09399 D29 -2.12994 0.00892 0.00000 -0.00645 -0.00860 -2.13854 D30 2.06920 0.00038 0.00000 -0.01519 -0.01563 2.05357 D31 0.03224 0.01165 0.00000 0.01788 0.01664 0.04888 Item Value Threshold Converged? Maximum Force 0.028679 0.000450 NO RMS Force 0.008527 0.000300 NO Maximum Displacement 0.218040 0.001800 NO RMS Displacement 0.059745 0.001200 NO Predicted change in Energy=-1.473477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.235863 0.588414 0.327054 2 6 0 1.129193 0.354963 0.419535 3 6 0 0.203588 2.965958 0.405834 4 6 0 -0.706647 1.934297 0.314954 5 6 0 1.772080 1.341046 -1.401335 6 1 0 2.858239 1.169084 -1.366383 7 1 0 1.271969 0.643110 -2.096619 8 6 0 1.265279 2.641120 -1.395421 9 1 0 1.954023 3.499507 -1.372119 10 1 0 0.425827 2.807454 -2.096563 11 1 0 -0.095635 4.012058 0.321521 12 1 0 1.546525 -0.646987 0.319565 13 1 0 1.239640 2.779514 0.716846 14 1 0 1.808435 1.183727 0.636798 15 1 0 -1.771250 2.122838 0.147797 16 1 0 -0.945621 -0.231833 0.185675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387959 0.000000 3 C 2.419099 2.770240 0.000000 4 C 1.425899 2.423952 1.378808 0.000000 5 C 2.754200 2.168232 2.892467 3.072732 0.000000 6 H 3.574685 2.615702 3.662878 4.015079 1.100243 7 H 2.854950 2.536621 3.577615 3.376058 1.104829 8 C 3.071474 2.922174 2.115946 2.704344 1.395376 9 H 4.019608 3.711944 2.551433 3.517849 2.166312 10 H 3.351998 3.583321 2.517241 2.803625 2.108576 11 H 3.426519 3.857999 1.091315 2.165749 3.686583 12 H 2.168682 1.089983 3.855424 3.426345 2.639062 13 H 2.670200 2.445207 1.097676 2.159616 2.615219 14 H 2.151626 1.093354 2.409403 2.644348 2.044519 15 H 2.178073 3.407608 2.162735 1.094015 3.945402 16 H 1.093869 2.168842 3.405146 2.183104 3.518302 6 7 8 9 10 6 H 0.000000 7 H 1.823773 0.000000 8 C 2.169160 2.117491 0.000000 9 H 2.499702 3.024748 1.100790 0.000000 10 H 3.022259 2.323864 1.106322 1.827331 0.000000 11 H 4.433609 4.366641 2.584463 2.707808 2.751386 12 H 2.803770 2.752758 3.719130 4.496805 4.361972 13 H 3.090823 3.532825 2.116951 2.322177 2.928881 14 H 2.261645 2.837540 2.559087 3.069166 3.466895 15 H 4.963321 4.060564 3.445381 4.252414 3.214498 16 H 4.340599 3.300317 3.954972 4.975696 4.040637 11 12 13 14 15 11 H 0.000000 12 H 4.939979 0.000000 13 H 1.859679 3.463079 0.000000 14 H 3.424082 1.876365 1.696016 0.000000 15 H 2.531209 4.325398 3.133767 3.732987 0.000000 16 H 4.330305 2.530034 3.758419 3.129240 2.495510 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 -1.314659 0.654396 0.307229 2 6 0 -0.488957 1.377900 -0.541998 3 6 0 -0.344283 -1.388545 -0.551144 4 6 0 -1.232386 -0.769120 0.302494 5 6 0 1.436821 0.751455 0.232714 6 1 0 2.122993 1.315369 -0.416674 7 1 0 1.327604 1.230418 1.222316 8 6 0 1.468457 -0.643495 0.246417 9 1 0 2.193252 -1.183108 -0.382254 10 1 0 1.384912 -1.092522 1.254059 11 1 0 -0.185110 -2.468114 -0.538397 12 1 0 -0.432798 2.465471 -0.496203 13 1 0 0.123614 -0.837192 -1.376962 14 1 0 0.094636 0.857088 -1.305934 15 1 0 -1.812839 -1.336871 1.035706 16 1 0 -1.966221 1.153915 1.030069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684381 3.7469149 2.4407557 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2118573603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999753 -0.001786 -0.001610 -0.022095 Ang= -2.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.135270803385 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0063 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 0.015034583 0.015380492 0.005726555 2 6 -0.023220545 0.002059185 -0.018835224 3 6 -0.005536767 -0.004165291 -0.013240540 4 6 0.013400543 -0.013228079 0.005339381 5 6 -0.001934195 0.019705491 -0.033753965 6 1 -0.001675940 -0.001839509 0.013368212 7 1 -0.002947608 -0.006323758 0.010170684 8 6 0.011865711 -0.016010042 -0.034047557 9 1 -0.002455138 0.000298726 0.013020358 10 1 -0.006190877 0.003623360 0.010324543 11 1 -0.002030344 0.002741813 0.000748218 12 1 0.001351360 -0.002556724 0.002305749 13 1 -0.001160512 0.010348959 0.017247378 14 1 0.009645954 -0.009126108 0.021454029 15 1 -0.002592617 0.000730835 -0.000030439 16 1 -0.001553609 -0.001639349 0.000202619 ------------------------------------------------------------------- Cartesian Forces: Max 0.034047557 RMS 0.011936664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016051084 RMS 0.005635727 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 --- -0.36189 0.00123 0.00461 0.00819 0.01097 Eigenvalues --- 0.01220 0.01537 0.01707 0.02490 0.02658 Eigenvalues --- 0.02992 0.03114 0.03394 0.03758 0.04319 Eigenvalues --- 0.04781 0.05224 0.06666 0.07083 0.08889 Eigenvalues --- 0.09250 0.09723 0.09964 0.10442 0.11535 Eigenvalues --- 0.12046 0.18482 0.22174 0.27391 0.29306 Eigenvalues --- 0.31047 0.31115 0.33542 0.33876 0.36697 Eigenvalues --- 0.37889 0.38377 0.40504 0.41125 0.42031 Eigenvalues --- 0.42632 0.72134 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R2 1 0.48156 0.43934 -0.27539 0.24804 0.24623 R13 R1 R6 D10 D16 1 0.22643 -0.22147 -0.21640 -0.18056 0.16893 RFO step: Lambda0=1.461816054D-04 Lambda=-2.90308941D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.04338778 RMS(Int)= 0.00245918 Iteration 2 RMS(Cart)= 0.00248638 RMS(Int)= 0.00116447 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00116445 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62286 -0.01605 0.00000 -0.01517 -0.01470 2.60816 R2 2.69456 -0.01062 0.00000 -0.02587 -0.02598 2.66858 R3 2.06711 0.00221 0.00000 0.00759 0.00759 2.07471 R4 2.05977 0.00266 0.00000 0.00655 0.00655 2.06632 R5 2.06614 0.00309 0.00000 0.00638 0.00685 2.07299 R6 2.60557 -0.00374 0.00000 0.02326 0.02267 2.62824 R7 2.06229 0.00313 0.00000 0.00362 0.00362 2.06591 R8 2.07431 0.00124 0.00000 -0.00411 -0.00445 2.06986 R9 2.06739 0.00265 0.00000 0.00658 0.00658 2.07397 R10 2.07916 -0.00094 0.00000 -0.00264 -0.00264 2.07652 R11 2.08782 -0.00107 0.00000 -0.00476 -0.00476 2.08307 R12 2.63688 -0.00592 0.00000 -0.01411 -0.01400 2.62287 R13 3.86358 0.01148 0.00000 0.17141 0.17184 4.03542 R14 2.08019 -0.00103 0.00000 -0.00279 -0.00279 2.07741 R15 2.09065 -0.00130 0.00000 -0.00599 -0.00599 2.08466 R16 4.00046 0.01037 0.00000 0.11997 0.11956 4.12002 A1 2.07607 0.00997 0.00000 0.02700 0.02807 2.10413 A2 2.11839 -0.00480 0.00000 -0.01489 -0.01549 2.10290 A3 2.08570 -0.00537 0.00000 -0.01342 -0.01399 2.07171 A4 2.12359 0.00142 0.00000 0.00373 0.00123 2.12482 A5 2.09064 -0.00150 0.00000 0.02716 0.02701 2.11764 A6 2.06820 -0.00013 0.00000 -0.03481 -0.03705 2.03115 A7 2.13073 0.00149 0.00000 -0.00145 -0.00182 2.12891 A8 2.11144 -0.00477 0.00000 -0.01158 -0.01211 2.09933 A9 2.03030 0.00272 0.00000 0.00518 0.00465 2.03495 A10 2.08027 0.00942 0.00000 0.01535 0.01524 2.09551 A11 2.07745 -0.00472 0.00000 -0.00172 -0.00185 2.07560 A12 2.12179 -0.00494 0.00000 -0.01590 -0.01599 2.10580 A13 1.94779 0.00152 0.00000 0.02498 0.02082 1.96861 A14 2.09906 0.00522 0.00000 0.01137 0.00990 2.10896 A15 1.50951 -0.00854 0.00000 -0.09148 -0.09248 1.41703 A16 2.01178 0.00059 0.00000 0.03601 0.03555 2.04733 A17 2.19788 -0.00909 0.00000 -0.06024 -0.06129 2.13659 A18 1.64479 0.00754 0.00000 0.03777 0.03903 1.68382 A19 2.09367 0.00558 0.00000 0.01399 0.01244 2.10612 A20 1.99652 0.00139 0.00000 0.04469 0.04379 2.04031 A21 1.64039 0.00627 0.00000 0.01976 0.02036 1.66075 A22 1.95081 0.00108 0.00000 0.01987 0.01567 1.96648 A23 1.50623 -0.00787 0.00000 -0.06562 -0.06634 1.43989 A24 2.23108 -0.00886 0.00000 -0.07054 -0.07050 2.16058 A25 1.30759 -0.00112 0.00000 -0.03996 -0.04143 1.26616 A26 1.41941 -0.00284 0.00000 -0.10167 -0.09996 1.31944 D1 -3.01905 0.00235 0.00000 -0.00445 -0.00522 -3.02427 D2 0.16521 0.00830 0.00000 0.10561 0.10582 0.27103 D3 0.03854 -0.00065 0.00000 -0.02312 -0.02369 0.01485 D4 -3.06039 0.00530 0.00000 0.08694 0.08736 -2.97303 D5 -0.00882 0.00044 0.00000 0.01355 0.01371 0.00490 D6 3.04224 -0.00284 0.00000 -0.01513 -0.01517 3.02707 D7 -3.06801 0.00337 0.00000 0.03198 0.03198 -3.03603 D8 -0.01696 0.00009 0.00000 0.00330 0.00309 -0.01386 D9 -1.54522 0.00056 0.00000 -0.02963 -0.03019 -1.57541 D10 1.63769 0.00628 0.00000 0.07607 0.07434 1.71203 D11 3.05507 -0.00318 0.00000 -0.02000 -0.02033 3.03474 D12 0.00640 0.00014 0.00000 0.00861 0.00826 0.01466 D13 -0.24917 -0.00718 0.00000 -0.07867 -0.07855 -0.32772 D14 2.98535 -0.00386 0.00000 -0.05006 -0.04996 2.93539 D15 1.60369 -0.00192 0.00000 0.01177 0.01086 1.61455 D16 -1.69160 -0.00576 0.00000 -0.04416 -0.04479 -1.73639 D17 0.01727 -0.00006 0.00000 0.00023 0.00006 0.01734 D18 2.40853 0.01082 0.00000 0.11199 0.11259 2.52112 D19 -1.51904 0.00515 0.00000 0.06400 0.06463 -1.45441 D20 -2.39670 -0.01074 0.00000 -0.11069 -0.11103 -2.50773 D21 -0.00544 0.00014 0.00000 0.00107 0.00150 -0.00394 D22 2.35017 -0.00553 0.00000 -0.04692 -0.04646 2.30371 D23 1.56022 -0.00527 0.00000 -0.08319 -0.08408 1.47613 D24 -2.33171 0.00561 0.00000 0.02856 0.02845 -2.30326 D25 0.02390 -0.00006 0.00000 -0.01942 -0.01951 0.00439 D26 -2.09269 -0.00083 0.00000 -0.01749 -0.01949 -2.11219 D27 -0.09834 -0.00782 0.00000 -0.07178 -0.06837 -0.16671 D28 2.09399 -0.00543 0.00000 -0.02326 -0.02250 2.07149 D29 -2.13854 0.00598 0.00000 0.02303 0.02320 -2.11534 D30 2.05357 0.00094 0.00000 0.01252 0.01441 2.06798 D31 0.04888 0.00859 0.00000 0.06127 0.05886 0.10774 Item Value Threshold Converged? Maximum Force 0.016051 0.000450 NO RMS Force 0.005636 0.000300 NO Maximum Displacement 0.126646 0.001800 NO RMS Displacement 0.044211 0.001200 NO Predicted change in Energy=-1.415019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.204260 0.605491 0.310173 2 6 0 1.149841 0.350442 0.389290 3 6 0 0.205470 2.997671 0.387056 4 6 0 -0.686092 1.932899 0.311495 5 6 0 1.749280 1.335788 -1.418480 6 1 0 2.826203 1.138752 -1.324264 7 1 0 1.235115 0.600753 -2.059143 8 6 0 1.261458 2.635196 -1.422367 9 1 0 1.946590 3.491627 -1.347427 10 1 0 0.393525 2.840558 -2.071571 11 1 0 -0.123283 4.035942 0.291803 12 1 0 1.552066 -0.660603 0.281407 13 1 0 1.227167 2.838008 0.748127 14 1 0 1.858963 1.126056 0.703816 15 1 0 -1.755350 2.109616 0.138410 16 1 0 -0.916911 -0.213928 0.148812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380181 0.000000 3 C 2.428233 2.810634 0.000000 4 C 1.412152 2.425051 1.390803 0.000000 5 C 2.708855 2.144357 2.899167 3.046374 0.000000 6 H 3.484173 2.523468 3.640390 3.955072 1.098846 7 H 2.772270 2.462671 3.576210 3.329501 1.102311 8 C 3.044623 2.917989 2.126150 2.700454 1.387965 9 H 3.962773 3.676688 2.506775 3.480326 2.166015 10 H 3.320478 3.581693 2.470809 2.769191 2.128129 11 H 3.431456 3.900418 1.093233 2.177139 3.704375 12 H 2.165295 1.093451 3.899673 3.425859 2.629464 13 H 2.687921 2.514503 1.095321 2.161118 2.687648 14 H 2.163986 1.096977 2.517403 2.698558 2.135453 15 H 2.167435 3.405550 2.166860 1.097497 3.912180 16 H 1.097887 2.155877 3.410406 2.165319 3.459277 6 7 8 9 10 6 H 0.000000 7 H 1.833317 0.000000 8 C 2.167348 2.131933 0.000000 9 H 2.512026 3.061027 1.099315 0.000000 10 H 3.061459 2.392729 1.103153 1.833108 0.000000 11 H 4.439015 4.378666 2.611125 2.695872 2.698438 12 H 2.727505 2.677620 3.721503 4.477696 4.374568 13 H 3.120767 3.589726 2.180218 2.310007 2.940350 14 H 2.246959 2.880811 2.674915 3.132283 3.576282 15 H 4.906386 4.006094 3.437062 4.221614 3.167958 16 H 4.243890 3.189041 3.915534 4.916249 3.997152 11 12 13 14 15 11 H 0.000000 12 H 4.986425 0.000000 13 H 1.861987 3.544525 0.000000 14 H 3.544924 1.861388 1.825351 0.000000 15 H 2.529408 4.316661 3.130130 3.788183 0.000000 16 H 4.325701 2.512557 3.777639 3.131942 2.470212 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 -1.283584 0.658473 0.300832 2 6 0 -0.466857 1.392483 -0.535281 3 6 0 -0.345219 -1.415504 -0.544395 4 6 0 -1.229967 -0.752661 0.299521 5 6 0 1.423305 0.743068 0.241773 6 1 0 2.054083 1.320648 -0.448143 7 1 0 1.268193 1.252739 1.206793 8 6 0 1.467927 -0.644123 0.254345 9 1 0 2.148008 -1.189409 -0.415466 10 1 0 1.348349 -1.138501 1.233242 11 1 0 -0.206746 -2.499113 -0.502264 12 1 0 -0.413219 2.482962 -0.475186 13 1 0 0.083458 -0.899700 -1.410370 14 1 0 0.049418 0.925126 -1.382865 15 1 0 -1.809771 -1.306556 1.048872 16 1 0 -1.915412 1.161392 1.044620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013272 3.8207911 2.4538642 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2618744895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001073 -0.000948 0.002617 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.122523653573 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0057 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 0.005959775 0.005908792 0.005464699 2 6 -0.008853095 0.003542698 -0.010793174 3 6 -0.012015398 -0.016790455 -0.009541101 4 6 0.014959685 0.007569765 0.003845207 5 6 -0.000611670 0.012185721 -0.024808198 6 1 -0.000652189 -0.000316554 0.008594925 7 1 -0.002108662 -0.003411476 0.005775126 8 6 0.007262712 -0.009670609 -0.023602762 9 1 -0.000874080 -0.000152488 0.009094362 10 1 -0.003919671 0.001512812 0.006322335 11 1 -0.001489055 0.000704251 0.000002744 12 1 -0.000159274 -0.001702792 0.000708169 13 1 0.000583887 0.006951724 0.013129770 14 1 0.003595046 -0.005770561 0.015460388 15 1 -0.000860796 0.000512332 0.000301858 16 1 -0.000817217 -0.001073160 0.000045650 ------------------------------------------------------------------- Cartesian Forces: Max 0.024808198 RMS 0.008377678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017102657 RMS 0.003852592 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 --- -0.35300 0.00124 0.00520 0.00821 0.01097 Eigenvalues --- 0.01308 0.01487 0.01677 0.02528 0.02656 Eigenvalues --- 0.02968 0.03122 0.03465 0.03999 0.04285 Eigenvalues --- 0.04931 0.05131 0.06617 0.07141 0.08895 Eigenvalues --- 0.09274 0.09762 0.09957 0.10398 0.11579 Eigenvalues --- 0.11831 0.18435 0.22147 0.28157 0.29229 Eigenvalues --- 0.31048 0.31116 0.33558 0.33873 0.36622 Eigenvalues --- 0.37847 0.38419 0.40520 0.41120 0.41978 Eigenvalues --- 0.42661 0.72131 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R2 1 0.46073 0.43444 -0.28133 0.26624 0.24982 R13 R1 R6 D10 D16 1 0.24654 -0.22436 -0.20290 -0.16606 0.16576 RFO step: Lambda0=4.836714092D-04 Lambda=-1.53716242D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.04060729 RMS(Int)= 0.00202035 Iteration 2 RMS(Cart)= 0.00206869 RMS(Int)= 0.00065226 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00065224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60816 -0.00696 0.00000 0.01512 0.01516 2.62332 R2 2.66858 -0.00411 0.00000 -0.00706 -0.00732 2.66126 R3 2.07471 0.00132 0.00000 0.00383 0.00383 2.07853 R4 2.06632 0.00145 0.00000 0.00341 0.00341 2.06973 R5 2.07299 0.00064 0.00000 0.00057 0.00092 2.07390 R6 2.62824 -0.01710 0.00000 -0.04188 -0.04219 2.58605 R7 2.06591 0.00112 0.00000 0.00501 0.00501 2.07092 R8 2.06986 0.00218 0.00000 0.00650 0.00637 2.07623 R9 2.07397 0.00087 0.00000 0.00514 0.00514 2.07911 R10 2.07652 0.00015 0.00000 0.00116 0.00116 2.07768 R11 2.08307 -0.00010 0.00000 -0.00090 -0.00090 2.08217 R12 2.62287 -0.00593 0.00000 0.00287 0.00313 2.62600 R13 4.03542 0.01068 0.00000 0.20016 0.19998 4.23540 R14 2.07741 -0.00004 0.00000 0.00001 0.00001 2.07742 R15 2.08466 -0.00036 0.00000 -0.00327 -0.00327 2.08139 R16 4.12002 0.00846 0.00000 0.11371 0.11396 4.23397 A1 2.10413 0.00396 0.00000 0.00551 0.00499 2.10912 A2 2.10290 -0.00204 0.00000 -0.00625 -0.00626 2.09664 A3 2.07171 -0.00208 0.00000 -0.00252 -0.00258 2.06914 A4 2.12482 0.00032 0.00000 -0.00648 -0.00895 2.11587 A5 2.11764 -0.00216 0.00000 0.00011 -0.00186 2.11578 A6 2.03115 0.00133 0.00000 -0.00999 -0.01255 2.01860 A7 2.12891 -0.00116 0.00000 -0.01090 -0.01155 2.11736 A8 2.09933 -0.00051 0.00000 0.00954 0.00822 2.10755 A9 2.03495 0.00101 0.00000 -0.01321 -0.01383 2.02112 A10 2.09551 0.00496 0.00000 0.01362 0.01285 2.10836 A11 2.07560 -0.00230 0.00000 -0.01089 -0.01063 2.06497 A12 2.10580 -0.00279 0.00000 -0.00540 -0.00517 2.10063 A13 1.96861 0.00091 0.00000 0.03130 0.03043 1.99904 A14 2.10896 0.00241 0.00000 -0.00607 -0.00658 2.10239 A15 1.41703 -0.00463 0.00000 -0.06707 -0.06728 1.34975 A16 2.04733 0.00055 0.00000 0.00885 0.00858 2.05591 A17 2.13659 -0.00419 0.00000 -0.01436 -0.01472 2.12187 A18 1.68382 0.00237 0.00000 0.01519 0.01559 1.69941 A19 2.10612 0.00235 0.00000 -0.00060 -0.00127 2.10485 A20 2.04031 0.00090 0.00000 0.01914 0.01840 2.05871 A21 1.66075 0.00306 0.00000 0.02081 0.02164 1.68239 A22 1.96648 0.00095 0.00000 0.02973 0.02785 1.99432 A23 1.43989 -0.00513 0.00000 -0.07724 -0.07797 1.36191 A24 2.16058 -0.00482 0.00000 -0.03223 -0.03244 2.12814 A25 1.26616 0.00039 0.00000 -0.07254 -0.07238 1.19378 A26 1.31944 0.00015 0.00000 -0.11399 -0.11373 1.20571 D1 -3.02427 0.00111 0.00000 0.01604 0.01633 -3.00795 D2 0.27103 0.00505 0.00000 0.14738 0.14739 0.41842 D3 0.01485 -0.00081 0.00000 -0.02151 -0.02122 -0.00637 D4 -2.97303 0.00313 0.00000 0.10983 0.10984 -2.86319 D5 0.00490 -0.00030 0.00000 0.00002 0.00010 0.00500 D6 3.02707 -0.00174 0.00000 -0.02565 -0.02558 3.00149 D7 -3.03603 0.00159 0.00000 0.03713 0.03729 -2.99874 D8 -0.01386 0.00015 0.00000 0.01147 0.01162 -0.00225 D9 -1.57541 -0.00154 0.00000 -0.06462 -0.06417 -1.63958 D10 1.71203 0.00227 0.00000 0.05976 0.05975 1.77178 D11 3.03474 -0.00100 0.00000 -0.02099 -0.02103 3.01370 D12 0.01466 0.00041 0.00000 0.00548 0.00550 0.02017 D13 -0.32772 -0.00442 0.00000 -0.10193 -0.10179 -0.42951 D14 2.93539 -0.00301 0.00000 -0.07547 -0.07525 2.86014 D15 1.61455 0.00221 0.00000 0.04255 0.04249 1.65704 D16 -1.73639 -0.00129 0.00000 -0.03408 -0.03394 -1.77033 D17 0.01734 -0.00016 0.00000 -0.00937 -0.00948 0.00786 D18 2.52112 0.00715 0.00000 0.08188 0.08189 2.60301 D19 -1.45441 0.00393 0.00000 0.06826 0.06855 -1.38586 D20 -2.50773 -0.00720 0.00000 -0.07983 -0.07992 -2.58766 D21 -0.00394 0.00011 0.00000 0.01142 0.01144 0.00750 D22 2.30371 -0.00311 0.00000 -0.00220 -0.00190 2.30181 D23 1.47613 -0.00405 0.00000 -0.07890 -0.07888 1.39725 D24 -2.30326 0.00326 0.00000 0.01235 0.01248 -2.29078 D25 0.00439 0.00004 0.00000 -0.00126 -0.00086 0.00353 D26 -2.11219 -0.00180 0.00000 -0.01914 -0.01938 -2.13157 D27 -0.16671 -0.00395 0.00000 -0.02485 -0.02420 -0.19091 D28 2.07149 -0.00378 0.00000 -0.00853 -0.00829 2.06320 D29 -2.11534 0.00324 0.00000 0.01954 0.01963 -2.09571 D30 2.06798 0.00132 0.00000 0.02434 0.02529 2.09327 D31 0.10774 0.00424 0.00000 0.04432 0.04334 0.15108 Item Value Threshold Converged? Maximum Force 0.017103 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.157932 0.001800 NO RMS Displacement 0.041408 0.001200 NO Predicted change in Energy=-7.849403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181461 0.621988 0.306037 2 6 0 1.179205 0.352597 0.361896 3 6 0 0.214299 3.003212 0.358389 4 6 0 -0.655623 1.948039 0.307604 5 6 0 1.727926 1.323450 -1.434689 6 1 0 2.800378 1.129890 -1.289119 7 1 0 1.209957 0.580592 -2.062312 8 6 0 1.240770 2.624882 -1.435433 9 1 0 1.921333 3.477213 -1.298044 10 1 0 0.358584 2.845620 -2.056848 11 1 0 -0.134753 4.035356 0.240889 12 1 0 1.562064 -0.665880 0.236587 13 1 0 1.217617 2.883901 0.789945 14 1 0 1.885560 1.076782 0.787390 15 1 0 -1.727416 2.119199 0.127494 16 1 0 -0.898657 -0.192572 0.127353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388202 0.000000 3 C 2.414455 2.820782 0.000000 4 C 1.408277 2.432072 1.368478 0.000000 5 C 2.677300 2.114560 2.885792 3.017781 0.000000 6 H 3.419628 2.440950 3.593247 3.893948 1.099458 7 H 2.747151 2.435100 3.566541 3.311617 1.101835 8 C 3.011153 2.897837 2.101089 2.663194 1.389622 9 H 3.891931 3.615159 2.425369 3.399586 2.166742 10 H 3.289288 3.569160 2.424670 2.724867 2.139903 11 H 3.414309 3.912012 1.095886 2.152359 3.692095 12 H 2.168712 1.095254 3.910696 3.428667 2.603480 13 H 2.703301 2.567527 1.098692 2.148841 2.764854 14 H 2.170510 1.097463 2.586173 2.728900 2.241278 15 H 2.159512 3.409438 2.145937 1.100216 3.874664 16 H 1.099912 2.160956 3.391914 2.161891 3.411340 6 7 8 9 10 6 H 0.000000 7 H 1.851754 0.000000 8 C 2.165361 2.138469 0.000000 9 H 2.506536 3.079054 1.099322 0.000000 10 H 3.081476 2.419756 1.101423 1.848480 0.000000 11 H 4.404276 4.364444 2.586804 2.628180 2.634093 12 H 2.661953 2.638676 3.705132 4.432763 4.363353 13 H 3.147092 3.666150 2.240521 2.281871 2.973825 14 H 2.269714 2.970429 2.784477 3.179998 3.681051 15 H 4.846281 3.973754 3.392430 4.146050 3.106515 16 H 4.175902 3.136666 3.867492 4.842667 3.947405 11 12 13 14 15 11 H 0.000000 12 H 4.998083 0.000000 13 H 1.859090 3.609126 0.000000 14 H 3.624016 1.856045 1.926612 0.000000 15 H 2.494212 4.311525 3.113974 3.817812 0.000000 16 H 4.297885 2.508207 3.792404 3.130299 2.455834 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 -1.238319 0.703688 0.300983 2 6 0 -0.385220 1.421064 -0.526481 3 6 0 -0.396734 -1.399685 -0.533974 4 6 0 -1.240259 -0.704540 0.289417 5 6 0 1.438435 0.684731 0.250347 6 1 0 2.048078 1.233113 -0.482061 7 1 0 1.304326 1.202808 1.213494 8 6 0 1.422703 -0.704796 0.254284 9 1 0 2.024468 -1.273278 -0.469052 10 1 0 1.269976 -1.216701 1.217488 11 1 0 -0.305275 -2.489674 -0.466724 12 1 0 -0.288125 2.508287 -0.436487 13 1 0 -0.007130 -0.942970 -1.454161 14 1 0 0.011113 0.983554 -1.451647 15 1 0 -1.832112 -1.231844 1.052395 16 1 0 -1.828953 1.223931 1.069296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751205 3.9193279 2.4881050 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5627803664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.001688 -0.002148 0.021264 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115683803641 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0054 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 0.006441109 0.003784901 0.003991779 2 6 -0.010996829 0.006508662 -0.008688199 3 6 0.009915459 0.007090535 -0.005327883 4 6 -0.006004682 -0.018560985 0.001939970 5 6 -0.001007479 0.005963003 -0.011541226 6 1 -0.000664462 -0.000078017 0.003554896 7 1 0.000003610 -0.002020767 0.003222721 8 6 0.003734668 -0.004957779 -0.011805931 9 1 0.000013924 -0.000364357 0.003583981 10 1 -0.001482756 0.001227781 0.002512628 11 1 -0.000455252 0.001064183 -0.000130673 12 1 -0.000627685 -0.001018994 -0.000218434 13 1 0.000058575 0.004806176 0.008910651 14 1 0.001755134 -0.003098860 0.009280382 15 1 -0.000864563 -0.000051256 0.000365695 16 1 0.000181229 -0.000294226 0.000349644 ------------------------------------------------------------------- Cartesian Forces: Max 0.018560985 RMS 0.005544025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014747923 RMS 0.002847115 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 --- -0.34813 0.00021 0.00341 0.00820 0.01095 Eigenvalues --- 0.01212 0.01557 0.01673 0.02546 0.02690 Eigenvalues --- 0.02936 0.03068 0.03458 0.03920 0.04115 Eigenvalues --- 0.05035 0.05079 0.06571 0.07045 0.08892 Eigenvalues --- 0.09267 0.09668 0.09884 0.10355 0.11510 Eigenvalues --- 0.11688 0.18352 0.22129 0.28843 0.29468 Eigenvalues --- 0.31069 0.31127 0.33871 0.33975 0.36570 Eigenvalues --- 0.37788 0.38686 0.40554 0.41113 0.41901 Eigenvalues --- 0.42980 0.71979 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R16 R2 1 -0.45559 -0.43061 0.28526 -0.26057 -0.25637 R13 R1 R6 D10 D16 1 -0.24132 0.22360 0.20125 0.16715 -0.16605 RFO step: Lambda0=1.337188419D-05 Lambda=-1.23393654D-02. 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)= 0.04484813 RMS(Int)= 0.00347476 Iteration 2 RMS(Cart)= 0.00452125 RMS(Int)= 0.00091755 Iteration 3 RMS(Cart)= 0.00001277 RMS(Int)= 0.00091750 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00091750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62332 -0.00949 0.00000 -0.03124 -0.03153 2.59179 R2 2.66126 -0.00721 0.00000 -0.03533 -0.03523 2.62603 R3 2.07853 0.00004 0.00000 0.00353 0.00353 2.08207 R4 2.06973 0.00075 0.00000 0.00219 0.00219 2.07192 R5 2.07390 0.00221 0.00000 -0.00126 -0.00189 2.07202 R6 2.58605 0.01475 0.00000 0.07330 0.07369 2.65974 R7 2.07092 0.00116 0.00000 0.00162 0.00162 2.07254 R8 2.07623 0.00046 0.00000 0.00590 0.00648 2.08271 R9 2.07911 0.00077 0.00000 0.00201 0.00201 2.08112 R10 2.07768 -0.00016 0.00000 0.00062 0.00062 2.07829 R11 2.08217 -0.00048 0.00000 -0.00390 -0.00390 2.07827 R12 2.62600 -0.00364 0.00000 -0.01459 -0.01467 2.61133 R13 4.23540 0.00458 0.00000 0.09030 0.09091 4.32631 R14 2.07742 0.00017 0.00000 0.00278 0.00278 2.08020 R15 2.08139 0.00002 0.00000 -0.00027 -0.00027 2.08112 R16 4.23397 0.00599 0.00000 0.22560 0.22494 4.45891 A1 2.10912 0.00142 0.00000 -0.00847 -0.01048 2.09864 A2 2.09664 -0.00098 0.00000 0.00046 0.00109 2.09772 A3 2.06914 -0.00056 0.00000 0.00417 0.00507 2.07421 A4 2.11587 -0.00195 0.00000 0.00412 0.00409 2.11996 A5 2.11578 0.00095 0.00000 -0.03348 -0.03645 2.07934 A6 2.01860 0.00014 0.00000 0.01010 0.01022 2.02882 A7 2.11736 0.00064 0.00000 -0.01952 -0.02125 2.09611 A8 2.10755 -0.00183 0.00000 -0.00294 -0.00642 2.10113 A9 2.02112 0.00059 0.00000 -0.01004 -0.01218 2.00894 A10 2.10836 0.00063 0.00000 0.00539 0.00417 2.11253 A11 2.06497 -0.00067 0.00000 0.01048 0.01091 2.07588 A12 2.10063 -0.00010 0.00000 -0.01838 -0.01772 2.08291 A13 1.99904 -0.00021 0.00000 0.01365 0.01234 2.01138 A14 2.10239 0.00012 0.00000 -0.00211 -0.00208 2.10030 A15 1.34975 -0.00148 0.00000 -0.04702 -0.04749 1.30226 A16 2.05591 0.00165 0.00000 0.02571 0.02423 2.08014 A17 2.12187 -0.00309 0.00000 -0.03083 -0.03060 2.09126 A18 1.69941 0.00115 0.00000 -0.00029 0.00043 1.69984 A19 2.10485 0.00100 0.00000 -0.01017 -0.00989 2.09495 A20 2.05871 0.00035 0.00000 0.01342 0.01280 2.07151 A21 1.68239 0.00068 0.00000 0.01359 0.01307 1.69545 A22 1.99432 0.00019 0.00000 0.01879 0.01832 2.01265 A23 1.36191 -0.00233 0.00000 -0.06524 -0.06506 1.29685 A24 2.12814 -0.00125 0.00000 -0.00103 -0.00114 2.12700 A25 1.19378 -0.00012 0.00000 -0.10103 -0.10043 1.09335 A26 1.20571 0.00066 0.00000 -0.01930 -0.02133 1.18438 D1 -3.00795 0.00037 0.00000 0.03949 0.03930 -2.96864 D2 0.41842 0.00396 0.00000 0.11937 0.11810 0.53652 D3 -0.00637 -0.00072 0.00000 0.00756 0.00737 0.00100 D4 -2.86319 0.00287 0.00000 0.08743 0.08617 -2.77702 D5 0.00500 0.00017 0.00000 -0.02723 -0.02806 -0.02307 D6 3.00149 -0.00093 0.00000 -0.04836 -0.04905 2.95244 D7 -2.99874 0.00127 0.00000 0.00449 0.00374 -2.99501 D8 -0.00225 0.00017 0.00000 -0.01665 -0.01725 -0.01950 D9 -1.63958 -0.00413 0.00000 -0.09002 -0.08952 -1.72910 D10 1.77178 -0.00039 0.00000 -0.01392 -0.01430 1.75747 D11 3.01370 -0.00089 0.00000 -0.02322 -0.02360 2.99010 D12 0.02017 0.00028 0.00000 -0.00410 -0.00492 0.01525 D13 -0.42951 -0.00315 0.00000 -0.15354 -0.15347 -0.58299 D14 2.86014 -0.00198 0.00000 -0.13441 -0.13479 2.72535 D15 1.65704 0.00127 0.00000 0.09529 0.09492 1.75195 D16 -1.77033 -0.00083 0.00000 -0.02985 -0.03038 -1.80070 D17 0.00786 -0.00005 0.00000 0.02201 0.02203 0.02989 D18 2.60301 0.00309 0.00000 0.07207 0.07226 2.67527 D19 -1.38586 0.00225 0.00000 0.09000 0.08988 -1.29598 D20 -2.58766 -0.00311 0.00000 -0.05657 -0.05687 -2.64453 D21 0.00750 0.00002 0.00000 -0.00651 -0.00664 0.00086 D22 2.30181 -0.00082 0.00000 0.01142 0.01098 2.31279 D23 1.39725 -0.00111 0.00000 -0.03276 -0.03281 1.36444 D24 -2.29078 0.00203 0.00000 0.01730 0.01742 -2.27336 D25 0.00353 0.00119 0.00000 0.03523 0.03504 0.03857 D26 -2.13157 -0.00050 0.00000 -0.01164 -0.01280 -2.14436 D27 -0.19091 -0.00159 0.00000 -0.02243 -0.02284 -0.21375 D28 2.06320 -0.00038 0.00000 -0.00855 -0.01022 2.05299 D29 -2.09571 0.00275 0.00000 0.00323 0.00440 -2.09131 D30 2.09327 0.00186 0.00000 0.01653 0.01719 2.11046 D31 0.15108 0.00302 0.00000 0.03266 0.03281 0.18389 Item Value Threshold Converged? Maximum Force 0.014748 0.000450 NO RMS Force 0.002847 0.000300 NO Maximum Displacement 0.148176 0.001800 NO RMS Displacement 0.045530 0.001200 NO Predicted change in Energy=-6.106233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190604 0.610879 0.340915 2 6 0 1.155729 0.349617 0.326988 3 6 0 0.249714 3.005692 0.335783 4 6 0 -0.649158 1.922642 0.331660 5 6 0 1.742193 1.337528 -1.470664 6 1 0 2.803059 1.154679 -1.245592 7 1 0 1.256271 0.572476 -2.093618 8 6 0 1.240661 2.625160 -1.471271 9 1 0 1.909329 3.476945 -1.273545 10 1 0 0.363543 2.850588 -2.097901 11 1 0 -0.119455 4.027407 0.185261 12 1 0 1.540139 -0.665558 0.172818 13 1 0 1.211630 2.929797 0.868356 14 1 0 1.842631 1.061545 0.799807 15 1 0 -1.720759 2.111360 0.161730 16 1 0 -0.915139 -0.206488 0.196409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371519 0.000000 3 C 2.434961 2.806363 0.000000 4 C 1.389633 2.394169 1.407475 0.000000 5 C 2.746915 2.133415 2.876372 3.051113 0.000000 6 H 3.431434 2.415539 3.527969 3.872376 1.099785 7 H 2.832291 2.432922 3.582693 3.366836 1.099771 8 C 3.064289 2.901559 2.095764 2.704720 1.381858 9 H 3.902632 3.593021 2.359309 3.396822 2.154970 10 H 3.357260 3.572464 2.441277 2.790952 2.140900 11 H 3.420812 3.895167 1.096743 2.175329 3.666507 12 H 2.157086 1.096413 3.894847 3.393676 2.598887 13 H 2.760766 2.636955 1.102123 2.182873 2.878860 14 H 2.132539 1.096464 2.555857 2.677622 2.289387 15 H 2.150564 3.377163 2.170919 1.101280 3.905837 16 H 1.101782 2.148208 3.419709 2.149938 3.496360 6 7 8 9 10 6 H 0.000000 7 H 1.857596 0.000000 8 C 2.157391 2.145011 0.000000 9 H 2.488464 3.087871 1.100795 0.000000 10 H 3.090918 2.446789 1.101280 1.860468 0.000000 11 H 4.340622 4.361475 2.561311 2.558728 2.613622 12 H 2.630611 2.598084 3.690738 4.403249 4.347853 13 H 3.186294 3.785795 2.359556 2.318167 3.086131 14 H 2.261582 2.992477 2.822243 3.183927 3.712827 15 H 4.833293 4.039488 3.420627 4.135502 3.161756 16 H 4.213922 3.250543 3.930250 4.868888 4.030459 11 12 13 14 15 11 H 0.000000 12 H 4.977784 0.000000 13 H 1.855574 3.676720 0.000000 14 H 3.608848 1.862123 1.973126 0.000000 15 H 2.497191 4.283090 3.125390 3.769217 0.000000 16 H 4.308029 2.497938 3.848499 3.094720 2.454108 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 -1.345673 0.564240 0.283544 2 6 0 -0.546520 1.353240 -0.503792 3 6 0 -0.208884 -1.432678 -0.522102 4 6 0 -1.177109 -0.815108 0.291614 5 6 0 1.387210 0.837273 0.235077 6 1 0 1.867337 1.419344 -0.565048 7 1 0 1.215142 1.383583 1.173924 8 6 0 1.513327 -0.538390 0.269392 9 1 0 2.119804 -1.055147 -0.490145 10 1 0 1.436874 -1.052230 1.240444 11 1 0 0.010287 -2.500584 -0.402157 12 1 0 -0.549839 2.445580 -0.409441 13 1 0 0.038715 -1.012671 -1.510518 14 1 0 -0.161225 0.949287 -1.447510 15 1 0 -1.699037 -1.411274 1.056464 16 1 0 -2.012163 1.022650 1.031591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4325391 3.8224946 2.4557777 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2784801662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998412 0.004869 -0.001813 -0.056090 Ang= 6.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113527354518 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0053 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 -0.011199313 -0.002078341 -0.002648270 2 6 0.014022299 -0.000895754 -0.004438541 3 6 -0.012769820 -0.020869119 -0.004526442 4 6 0.009394267 0.025375459 0.001053130 5 6 0.000227688 -0.005827250 -0.001140579 6 1 -0.000150097 -0.000135307 0.000513682 7 1 0.000010738 -0.001295870 0.001368635 8 6 -0.002476701 0.005332520 0.001241774 9 1 0.000159891 0.000120976 -0.000349075 10 1 -0.000582030 0.001287535 0.002173621 11 1 -0.000848221 -0.000170379 -0.000527316 12 1 0.000126945 -0.000414412 0.000007429 13 1 -0.001789846 0.001418470 0.000679383 14 1 0.005664606 -0.002294144 0.005846922 15 1 0.000575795 0.000577049 0.000544021 16 1 -0.000366203 -0.000131430 0.000201626 ------------------------------------------------------------------- Cartesian Forces: Max 0.025375459 RMS 0.006238291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023524843 RMS 0.004112392 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 --- -0.34583 0.00045 0.00409 0.00805 0.01017 Eigenvalues --- 0.01132 0.01564 0.01652 0.02592 0.02714 Eigenvalues --- 0.02941 0.03090 0.03518 0.03876 0.04321 Eigenvalues --- 0.05009 0.05049 0.06549 0.07073 0.08898 Eigenvalues --- 0.09249 0.09631 0.09750 0.10309 0.11416 Eigenvalues --- 0.11573 0.18227 0.22299 0.29138 0.30938 Eigenvalues --- 0.31099 0.32048 0.33870 0.35049 0.36535 Eigenvalues --- 0.37647 0.39543 0.40745 0.41129 0.41887 Eigenvalues --- 0.44065 0.71745 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R13 1 -0.45783 -0.43344 0.28449 -0.26279 -0.23300 R16 R1 R6 D10 D2 1 -0.22944 0.21539 0.21262 0.17033 0.16819 RFO step: Lambda0=2.175388558D-04 Lambda=-9.11031443D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.04410859 RMS(Int)= 0.00196551 Iteration 2 RMS(Cart)= 0.00291566 RMS(Int)= 0.00074909 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00074908 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00074908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59179 0.01561 0.00000 0.03975 0.04051 2.63231 R2 2.62603 0.00736 0.00000 0.05147 0.05161 2.67764 R3 2.08207 0.00031 0.00000 -0.00113 -0.00113 2.08094 R4 2.07192 0.00043 0.00000 0.00365 0.00365 2.07557 R5 2.07202 0.00131 0.00000 0.01900 0.01966 2.09167 R6 2.65974 -0.02352 0.00000 -0.07406 -0.07468 2.58506 R7 2.07254 0.00020 0.00000 0.00595 0.00595 2.07849 R8 2.08271 0.00196 0.00000 0.00423 0.00350 2.08622 R9 2.08112 -0.00055 0.00000 -0.00033 -0.00033 2.08079 R10 2.07829 -0.00002 0.00000 0.00112 0.00112 2.07942 R11 2.07827 0.00012 0.00000 -0.00275 -0.00275 2.07552 R12 2.61133 0.00781 0.00000 -0.00272 -0.00288 2.60846 R13 4.32631 -0.00033 0.00000 0.15156 0.15141 4.47772 R14 2.08020 0.00013 0.00000 0.00179 0.00179 2.08199 R15 2.08112 -0.00051 0.00000 -0.00328 -0.00328 2.07784 R16 4.45891 -0.00334 0.00000 0.16688 0.16698 4.62590 A1 2.09864 0.00122 0.00000 0.00974 0.01030 2.10894 A2 2.09772 -0.00023 0.00000 -0.00428 -0.00458 2.09315 A3 2.07421 -0.00109 0.00000 -0.00348 -0.00377 2.07044 A4 2.11996 0.00051 0.00000 -0.03063 -0.03116 2.08880 A5 2.07934 0.00067 0.00000 0.03900 0.03924 2.11857 A6 2.02882 -0.00103 0.00000 -0.01976 -0.01994 2.00888 A7 2.09611 -0.00248 0.00000 0.00289 0.00266 2.09877 A8 2.10113 0.00394 0.00000 -0.00360 -0.00600 2.09513 A9 2.00894 -0.00144 0.00000 -0.02756 -0.02736 1.98158 A10 2.11253 -0.00016 0.00000 -0.02405 -0.02501 2.08751 A11 2.07588 0.00058 0.00000 -0.00271 -0.00231 2.07357 A12 2.08291 -0.00066 0.00000 0.02245 0.02263 2.10554 A13 2.01138 -0.00037 0.00000 -0.00268 -0.00464 2.00674 A14 2.10030 0.00103 0.00000 -0.00576 -0.00587 2.09444 A15 1.30226 -0.00195 0.00000 -0.06509 -0.06522 1.23704 A16 2.08014 -0.00018 0.00000 0.03644 0.03611 2.11625 A17 2.09126 -0.00013 0.00000 -0.05004 -0.05121 2.04005 A18 1.69984 0.00106 0.00000 0.03604 0.03675 1.73660 A19 2.09495 -0.00076 0.00000 -0.00911 -0.00880 2.08615 A20 2.07151 0.00172 0.00000 0.02880 0.02781 2.09932 A21 1.69545 0.00131 0.00000 0.00409 0.00507 1.70053 A22 2.01265 -0.00071 0.00000 -0.00070 -0.00094 2.01171 A23 1.29685 0.00164 0.00000 0.00761 0.00701 1.30386 A24 2.12700 -0.00400 0.00000 -0.05761 -0.05731 2.06970 A25 1.09335 -0.00433 0.00000 -0.04388 -0.04637 1.04698 A26 1.18438 -0.01062 0.00000 -0.08723 -0.08692 1.09746 D1 -2.96864 0.00225 0.00000 0.04608 0.04545 -2.92319 D2 0.53652 0.00200 0.00000 0.08601 0.08558 0.62210 D3 0.00100 0.00145 0.00000 0.05906 0.05894 0.05994 D4 -2.77702 0.00120 0.00000 0.09900 0.09907 -2.67796 D5 -0.02307 0.00127 0.00000 0.04196 0.04213 0.01907 D6 2.95244 -0.00055 0.00000 0.01422 0.01496 2.96741 D7 -2.99501 0.00198 0.00000 0.02925 0.02892 -2.96609 D8 -0.01950 0.00016 0.00000 0.00151 0.00175 -0.01774 D9 -1.72910 0.00448 0.00000 -0.04649 -0.04786 -1.77696 D10 1.75747 0.00395 0.00000 -0.00553 -0.00643 1.75105 D11 2.99010 -0.00218 0.00000 -0.05231 -0.05188 2.93822 D12 0.01525 -0.00048 0.00000 -0.02208 -0.02176 -0.00651 D13 -0.58299 -0.00246 0.00000 -0.13415 -0.13334 -0.71633 D14 2.72535 -0.00076 0.00000 -0.10392 -0.10323 2.62212 D15 1.75195 -0.00099 0.00000 0.07295 0.07226 1.82422 D16 -1.80070 -0.00159 0.00000 0.00182 0.00263 -1.79807 D17 0.02989 0.00057 0.00000 0.02416 0.02420 0.05409 D18 2.67527 0.00095 0.00000 0.06628 0.06643 2.74170 D19 -1.29598 -0.00208 0.00000 0.01292 0.01322 -1.28276 D20 -2.64453 -0.00048 0.00000 -0.04257 -0.04225 -2.68678 D21 0.00086 -0.00010 0.00000 -0.00045 -0.00002 0.00084 D22 2.31279 -0.00313 0.00000 -0.05382 -0.05323 2.25956 D23 1.36444 -0.00109 0.00000 -0.03065 -0.03057 1.33386 D24 -2.27336 -0.00071 0.00000 0.01148 0.01166 -2.26170 D25 0.03857 -0.00374 0.00000 -0.04189 -0.04155 -0.00298 D26 -2.14436 -0.00111 0.00000 -0.05421 -0.05582 -2.20019 D27 -0.21375 -0.00252 0.00000 -0.08651 -0.08431 -0.29807 D28 2.05299 -0.00194 0.00000 -0.03992 -0.03982 2.01317 D29 -2.09131 -0.00122 0.00000 0.01716 0.01783 -2.07347 D30 2.11046 -0.00008 0.00000 0.02776 0.02827 2.13873 D31 0.18389 -0.00044 0.00000 0.02037 0.02129 0.20518 Item Value Threshold Converged? Maximum Force 0.023525 0.000450 NO RMS Force 0.004112 0.000300 NO Maximum Displacement 0.158637 0.001800 NO RMS Displacement 0.044439 0.001200 NO Predicted change in Energy=-4.561196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179321 0.626886 0.329672 2 6 0 1.188301 0.363121 0.310423 3 6 0 0.225745 2.999675 0.326575 4 6 0 -0.661832 1.959003 0.349244 5 6 0 1.738939 1.329141 -1.481823 6 1 0 2.791576 1.147549 -1.217596 7 1 0 1.261647 0.528170 -2.062285 8 6 0 1.243483 2.617403 -1.497075 9 1 0 1.920893 3.462129 -1.293643 10 1 0 0.354507 2.862505 -2.095944 11 1 0 -0.128011 4.025897 0.149130 12 1 0 1.543237 -0.652406 0.088870 13 1 0 1.151220 2.949925 0.926398 14 1 0 1.906410 1.002248 0.859046 15 1 0 -1.737906 2.135835 0.196840 16 1 0 -0.899106 -0.192813 0.179302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392957 0.000000 3 C 2.407118 2.806811 0.000000 4 C 1.416946 2.443632 1.367956 0.000000 5 C 2.730273 2.109156 2.889765 3.084352 0.000000 6 H 3.389890 2.349609 3.521125 3.878076 1.100381 7 H 2.794206 2.379572 3.589998 3.400371 1.098316 8 C 3.053446 2.889962 2.123116 2.733607 1.380336 9 H 3.883897 3.565609 2.390083 3.410122 2.148990 10 H 3.341642 3.568295 2.429813 2.797893 2.155226 11 H 3.404189 3.895461 1.099891 2.144076 3.663059 12 H 2.159116 1.098345 3.889729 3.427767 2.536120 13 H 2.742796 2.659390 1.103978 2.145272 2.961737 14 H 2.184355 1.106866 2.664184 2.787678 2.369509 15 H 2.173421 3.423171 2.149180 1.101105 3.944250 16 H 1.101185 2.164145 3.388062 2.171519 3.469144 6 7 8 9 10 6 H 0.000000 7 H 1.854135 0.000000 8 C 2.152945 2.164414 0.000000 9 H 2.474096 3.103794 1.101740 0.000000 10 H 3.106747 2.504627 1.099545 1.859248 0.000000 11 H 4.321668 4.365272 2.564145 2.568547 2.574230 12 H 2.550499 2.469923 3.646468 4.356991 4.305937 13 H 3.245927 3.848288 2.447919 2.404856 3.126811 14 H 2.262094 3.028967 2.932491 3.268837 3.821116 15 H 4.847014 4.084795 3.462649 4.167422 3.187961 16 H 4.167617 3.195839 3.911297 4.845675 4.010394 11 12 13 14 15 11 H 0.000000 12 H 4.968221 0.000000 13 H 1.843445 3.719130 0.000000 14 H 3.712856 1.860899 2.090047 0.000000 15 H 2.483218 4.307186 3.089020 3.873574 0.000000 16 H 4.288708 2.486855 3.826068 3.124283 2.475176 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 -1.189377 0.812648 0.295089 2 6 0 -0.234712 1.440441 -0.501667 3 6 0 -0.514579 -1.352363 -0.512122 4 6 0 -1.335742 -0.596626 0.278991 5 6 0 1.527582 0.549241 0.239025 6 1 0 2.077289 1.029938 -0.584134 7 1 0 1.447633 1.148836 1.155754 8 6 0 1.388385 -0.823775 0.266943 9 1 0 1.874084 -1.434705 -0.510676 10 1 0 1.192733 -1.342040 1.216743 11 1 0 -0.484342 -2.445538 -0.394584 12 1 0 0.007190 2.497879 -0.329415 13 1 0 -0.261922 -1.011400 -1.531276 14 1 0 0.014019 1.060252 -1.510994 15 1 0 -1.978627 -1.071969 1.036077 16 1 0 -1.737396 1.391351 1.054950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000456 3.8193368 2.4441217 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0631951731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994859 -0.003523 -0.002030 0.101188 Ang= -11.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113509656182 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0053 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 0.004581520 0.013840986 0.002710288 2 6 -0.012484863 0.004420384 0.001383592 3 6 0.008449144 0.017227374 0.005343420 4 6 -0.000159044 -0.033132189 -0.003968650 5 6 0.000693290 -0.002858691 0.003421947 6 1 0.001483419 0.000897136 -0.002372052 7 1 -0.000939374 0.000830867 -0.001681900 8 6 0.000334788 0.002481110 0.002173732 9 1 -0.001050459 -0.000193112 0.000392957 10 1 -0.000284108 -0.000174191 0.000877509 11 1 -0.000315733 0.000277784 -0.000941327 12 1 -0.000186448 -0.000647895 0.001864964 13 1 0.002348908 -0.000520310 -0.005786153 14 1 -0.003584477 -0.002350372 -0.002040211 15 1 0.000383673 -0.001187204 -0.000573721 16 1 0.000729764 0.001088325 -0.000804393 ------------------------------------------------------------------- Cartesian Forces: Max 0.033132189 RMS 0.006495332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019582526 RMS 0.003884509 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 --- -0.34112 0.00119 0.00299 0.00807 0.01076 Eigenvalues --- 0.01138 0.01588 0.01710 0.02561 0.02721 Eigenvalues --- 0.02970 0.03088 0.03515 0.03879 0.04343 Eigenvalues --- 0.04986 0.05274 0.06675 0.07026 0.08893 Eigenvalues --- 0.09224 0.09511 0.09630 0.10259 0.11378 Eigenvalues --- 0.11450 0.18150 0.22621 0.29084 0.31008 Eigenvalues --- 0.31101 0.33143 0.33872 0.36255 0.36484 Eigenvalues --- 0.37703 0.40148 0.40981 0.41393 0.42259 Eigenvalues --- 0.47146 0.71563 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R2 R16 1 -0.45761 -0.43768 0.28591 -0.26078 -0.22941 R13 R1 R6 D13 D2 1 -0.22244 0.22007 0.20544 -0.17283 0.16806 RFO step: Lambda0=1.271587637D-04 Lambda=-4.54967199D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04662679 RMS(Int)= 0.00150481 Iteration 2 RMS(Cart)= 0.00157677 RMS(Int)= 0.00066852 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00066852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 -0.01411 0.00000 -0.04206 -0.04192 2.59039 R2 2.67764 -0.01958 0.00000 -0.06026 -0.06008 2.61756 R3 2.08094 -0.00118 0.00000 0.00153 0.00153 2.08247 R4 2.07557 0.00016 0.00000 0.00532 0.00532 2.08089 R5 2.09167 -0.00300 0.00000 -0.01006 -0.00989 2.08179 R6 2.58506 0.01797 0.00000 0.04559 0.04564 2.63070 R7 2.07849 0.00051 0.00000 0.00031 0.00031 2.07880 R8 2.08622 -0.00070 0.00000 0.00042 0.00015 2.08636 R9 2.08079 -0.00049 0.00000 0.00123 0.00123 2.08202 R10 2.07942 0.00070 0.00000 0.00229 0.00229 2.08171 R11 2.07552 0.00069 0.00000 0.00235 0.00235 2.07787 R12 2.60846 0.00191 0.00000 0.00040 0.00023 2.60869 R13 4.47772 0.00135 0.00000 0.19797 0.19761 4.67533 R14 2.08199 -0.00072 0.00000 -0.00261 -0.00261 2.07937 R15 2.07784 -0.00029 0.00000 -0.00326 -0.00326 2.07458 R16 4.62590 -0.00415 0.00000 -0.07586 -0.07554 4.55035 A1 2.10894 0.00106 0.00000 0.01118 0.01186 2.12081 A2 2.09315 -0.00054 0.00000 -0.00988 -0.01015 2.08299 A3 2.07044 -0.00060 0.00000 -0.00167 -0.00201 2.06843 A4 2.08880 -0.00095 0.00000 -0.01290 -0.01299 2.07581 A5 2.11857 0.00213 0.00000 0.03231 0.03222 2.15080 A6 2.00888 -0.00118 0.00000 -0.02528 -0.02522 1.98366 A7 2.09877 0.00121 0.00000 -0.01417 -0.01666 2.08212 A8 2.09513 -0.00196 0.00000 0.02892 0.02697 2.12210 A9 1.98158 0.00184 0.00000 0.03613 0.03448 2.01605 A10 2.08751 0.00413 0.00000 0.02941 0.02986 2.11737 A11 2.07357 -0.00305 0.00000 -0.00268 -0.00301 2.07056 A12 2.10554 -0.00084 0.00000 -0.02133 -0.02188 2.08365 A13 2.00674 0.00082 0.00000 0.01405 0.01406 2.02080 A14 2.09444 -0.00029 0.00000 -0.01654 -0.01677 2.07766 A15 1.23704 0.00329 0.00000 0.03491 0.03496 1.27200 A16 2.11625 -0.00117 0.00000 -0.00574 -0.00588 2.11037 A17 2.04005 0.00005 0.00000 -0.00803 -0.00824 2.03181 A18 1.73660 -0.00089 0.00000 -0.00287 -0.00251 1.73408 A19 2.08615 0.00197 0.00000 0.00573 0.00544 2.09159 A20 2.09932 -0.00140 0.00000 0.03073 0.03046 2.12979 A21 1.70053 0.00057 0.00000 0.03588 0.03689 1.73742 A22 2.01171 -0.00017 0.00000 -0.01186 -0.01337 1.99834 A23 1.30386 -0.00158 0.00000 -0.02439 -0.02495 1.27891 A24 2.06970 0.00073 0.00000 -0.07599 -0.07631 1.99338 A25 1.04698 -0.00352 0.00000 0.02867 0.02741 1.07440 A26 1.09746 0.00266 0.00000 -0.03916 -0.03922 1.05824 D1 -2.92319 -0.00068 0.00000 0.02168 0.02129 -2.90190 D2 0.62210 -0.00039 0.00000 0.04447 0.04439 0.66649 D3 0.05994 -0.00130 0.00000 0.01884 0.01888 0.07883 D4 -2.67796 -0.00101 0.00000 0.04163 0.04198 -2.63598 D5 0.01907 -0.00156 0.00000 0.00368 0.00406 0.02313 D6 2.96741 -0.00030 0.00000 0.03235 0.03317 3.00058 D7 -2.96609 -0.00094 0.00000 0.00723 0.00719 -2.95890 D8 -0.01774 0.00031 0.00000 0.03590 0.03630 0.01856 D9 -1.77696 0.00106 0.00000 -0.00157 -0.00226 -1.77922 D10 1.75105 0.00133 0.00000 0.01831 0.01795 1.76899 D11 2.93822 0.00000 0.00000 -0.05344 -0.05261 2.88561 D12 -0.00651 -0.00104 0.00000 -0.08489 -0.08412 -0.09064 D13 -0.71633 0.00294 0.00000 0.06951 0.06997 -0.64636 D14 2.62212 0.00190 0.00000 0.03806 0.03846 2.66058 D15 1.82422 -0.00296 0.00000 -0.05534 -0.05581 1.76840 D16 -1.79807 -0.00029 0.00000 0.04598 0.04833 -1.74975 D17 0.05409 -0.00160 0.00000 -0.03100 -0.03096 0.02312 D18 2.74170 -0.00065 0.00000 0.02721 0.02711 2.76881 D19 -1.28276 -0.00010 0.00000 -0.02274 -0.02262 -1.30538 D20 -2.68678 0.00010 0.00000 -0.01013 -0.01006 -2.69684 D21 0.00084 0.00106 0.00000 0.04809 0.04801 0.04885 D22 2.25956 0.00161 0.00000 -0.00187 -0.00172 2.25784 D23 1.33386 0.00170 0.00000 0.00769 0.00762 1.34148 D24 -2.26170 0.00266 0.00000 0.06590 0.06569 -2.19602 D25 -0.00298 0.00321 0.00000 0.01595 0.01595 0.01298 D26 -2.20019 -0.00055 0.00000 -0.03215 -0.03191 -2.23210 D27 -0.29807 0.00174 0.00000 -0.00007 -0.00012 -0.29818 D28 2.01317 -0.00052 0.00000 -0.01558 -0.01544 1.99773 D29 -2.07347 0.00268 0.00000 0.04193 0.04194 -2.03153 D30 2.13873 0.00078 0.00000 0.04459 0.04568 2.18441 D31 0.20518 0.00179 0.00000 0.06331 0.06194 0.26713 Item Value Threshold Converged? Maximum Force 0.019583 0.000450 NO RMS Force 0.003885 0.000300 NO Maximum Displacement 0.152216 0.001800 NO RMS Displacement 0.047000 0.001200 NO Predicted change in Energy=-2.486195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163108 0.630090 0.328303 2 6 0 1.180209 0.358100 0.351568 3 6 0 0.230189 3.018903 0.326750 4 6 0 -0.638514 1.931101 0.329411 5 6 0 1.727092 1.328528 -1.497918 6 1 0 2.790619 1.147929 -1.274762 7 1 0 1.221127 0.545647 -2.081121 8 6 0 1.250578 2.624085 -1.486469 9 1 0 1.937265 3.458193 -1.277875 10 1 0 0.332791 2.911555 -2.015839 11 1 0 -0.159815 4.018632 0.084768 12 1 0 1.521030 -0.663342 0.121250 13 1 0 1.179322 3.002402 0.890501 14 1 0 1.904667 0.943748 0.939595 15 1 0 -1.716232 2.099545 0.174425 16 1 0 -0.877438 -0.190848 0.154549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370773 0.000000 3 C 2.420974 2.825425 0.000000 4 C 1.385151 2.404699 1.392108 0.000000 5 C 2.719514 2.159030 2.903016 3.049314 0.000000 6 H 3.400364 2.421199 3.552631 3.865965 1.101592 7 H 2.780029 2.440252 3.591211 3.344909 1.099559 8 C 3.044326 2.918565 2.117743 2.710408 1.380458 9 H 3.871633 3.583127 2.383675 3.398532 2.151294 10 H 3.308474 3.583695 2.347291 2.721198 2.172163 11 H 3.397284 3.907217 1.100053 2.155641 3.647187 12 H 2.133578 1.101158 3.907356 3.382026 2.575211 13 H 2.783172 2.698663 1.104056 2.183354 2.967566 14 H 2.178933 1.101634 2.736005 2.795525 2.474077 15 H 2.143636 3.384285 2.158003 1.101758 3.904828 16 H 1.101996 2.138707 3.399852 2.142505 3.438419 6 7 8 9 10 6 H 0.000000 7 H 1.864475 0.000000 8 C 2.143732 2.162032 0.000000 9 H 2.462833 3.104993 1.100358 0.000000 10 H 3.114561 2.528027 1.097818 1.848714 0.000000 11 H 4.335242 4.319688 2.530367 2.562935 2.425043 12 H 2.615609 2.530225 3.669480 4.372397 4.331160 13 H 3.274709 3.855896 2.407942 2.341811 3.028478 14 H 2.393738 3.122569 3.022772 3.352712 3.882995 15 H 4.828812 4.016238 3.440301 4.159705 3.107267 16 H 4.158112 3.153509 3.891688 4.825960 3.974939 11 12 13 14 15 11 H 0.000000 12 H 4.974681 0.000000 13 H 1.864193 3.761142 0.000000 14 H 3.801017 1.843801 2.183253 0.000000 15 H 2.472523 4.256318 3.116432 3.877146 0.000000 16 H 4.270782 2.444792 3.868944 3.105432 2.439236 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 -1.303720 0.585031 0.296373 2 6 0 -0.530574 1.372155 -0.517077 3 6 0 -0.255545 -1.439853 -0.517438 4 6 0 -1.185376 -0.795052 0.293494 5 6 0 1.406026 0.811655 0.255475 6 1 0 1.890372 1.391294 -0.546355 7 1 0 1.212818 1.357338 1.190318 8 6 0 1.514808 -0.564485 0.247034 9 1 0 2.097988 -1.062769 -0.541890 10 1 0 1.369423 -1.165574 1.154095 11 1 0 -0.015596 -2.496278 -0.326371 12 1 0 -0.488642 2.455861 -0.326363 13 1 0 -0.023448 -1.075774 -1.533567 14 1 0 -0.262902 1.094254 -1.548930 15 1 0 -1.729393 -1.373213 1.057461 16 1 0 -1.924328 1.058162 1.074440 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732015 3.8344882 2.4518028 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0942953058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995822 -0.000183 -0.002618 -0.091278 Ang= -10.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113392211201 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 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 -0.004568601 -0.008426648 0.002709147 2 6 0.013145717 -0.009434874 -0.001052670 3 6 -0.007516455 -0.007359648 0.001632822 4 6 0.001191150 0.023052811 0.002387784 5 6 0.001033853 0.003345610 0.002027518 6 1 -0.001218773 -0.001348698 -0.000239295 7 1 -0.000283595 0.000523065 0.001804112 8 6 0.001115061 -0.000347474 0.001739836 9 1 0.000824890 0.000039579 0.000073685 10 1 0.000233080 -0.002208403 -0.003927270 11 1 0.000158373 0.000019186 0.003121981 12 1 0.000752152 -0.000223237 0.001040727 13 1 -0.002279081 -0.001063513 -0.003359624 14 1 -0.001858905 0.003345946 -0.004993425 15 1 0.000107686 0.000531266 -0.001503663 16 1 -0.000836553 -0.000444967 -0.001461665 ------------------------------------------------------------------- Cartesian Forces: Max 0.023052811 RMS 0.004867129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015746659 RMS 0.003288181 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 --- -0.34126 -0.00218 0.00425 0.00826 0.01116 Eigenvalues --- 0.01273 0.01649 0.01832 0.02618 0.02737 Eigenvalues --- 0.02966 0.03265 0.03554 0.03916 0.04372 Eigenvalues --- 0.04956 0.05684 0.06936 0.07340 0.08909 Eigenvalues --- 0.09252 0.09509 0.09819 0.10262 0.11409 Eigenvalues --- 0.11444 0.18179 0.22593 0.29108 0.31021 Eigenvalues --- 0.31101 0.33587 0.33923 0.36285 0.36833 Eigenvalues --- 0.37708 0.40184 0.40992 0.41434 0.42447 Eigenvalues --- 0.48790 0.72057 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R13 R2 1 -0.44521 -0.43462 0.28398 -0.27920 -0.25380 R1 R16 R6 D16 D13 1 0.22574 -0.22123 0.19702 -0.17164 -0.16910 RFO step: Lambda0=2.495298331D-04 Lambda=-3.54856529D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.08786388 RMS(Int)= 0.00584011 Iteration 2 RMS(Cart)= 0.00642011 RMS(Int)= 0.00234885 Iteration 3 RMS(Cart)= 0.00005933 RMS(Int)= 0.00234859 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00234859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59039 0.01235 0.00000 0.04825 0.04808 2.63847 R2 2.61756 0.01575 0.00000 0.02530 0.02517 2.64273 R3 2.08247 0.00110 0.00000 -0.00052 -0.00052 2.08195 R4 2.08089 0.00022 0.00000 -0.00191 -0.00191 2.07897 R5 2.08179 -0.00015 0.00000 -0.00544 -0.00529 2.07650 R6 2.63070 -0.01166 0.00000 -0.03251 -0.03248 2.59823 R7 2.07880 -0.00073 0.00000 -0.00130 -0.00130 2.07750 R8 2.08636 -0.00285 0.00000 -0.01509 -0.01507 2.07130 R9 2.08202 0.00019 0.00000 0.00100 0.00100 2.08302 R10 2.08171 -0.00100 0.00000 -0.00140 -0.00140 2.08031 R11 2.07787 -0.00120 0.00000 -0.00031 -0.00031 2.07755 R12 2.60869 -0.00173 0.00000 0.01002 0.01012 2.61881 R13 4.67533 -0.00354 0.00000 0.04849 0.04819 4.72352 R14 2.07937 0.00056 0.00000 -0.00128 -0.00128 2.07810 R15 2.07458 0.00112 0.00000 0.00065 0.00065 2.07523 R16 4.55035 0.00239 0.00000 -0.12827 -0.12793 4.42242 A1 2.12081 0.00083 0.00000 -0.01302 -0.01697 2.10383 A2 2.08299 -0.00010 0.00000 0.00626 0.00780 2.09079 A3 2.06843 -0.00071 0.00000 0.00126 0.00282 2.07126 A4 2.07581 0.00333 0.00000 0.00422 -0.00304 2.07276 A5 2.15080 -0.00552 0.00000 -0.07168 -0.08062 2.07018 A6 1.98366 0.00182 0.00000 -0.01440 -0.02278 1.96088 A7 2.08212 0.00019 0.00000 0.00798 0.00502 2.08714 A8 2.12210 0.00092 0.00000 0.04516 0.03737 2.15947 A9 2.01605 -0.00145 0.00000 0.00487 0.00172 2.01778 A10 2.11737 0.00024 0.00000 0.00954 0.00589 2.12326 A11 2.07056 0.00057 0.00000 0.00257 0.00407 2.07462 A12 2.08365 -0.00085 0.00000 -0.00698 -0.00543 2.07822 A13 2.02080 -0.00044 0.00000 -0.00842 -0.00893 2.01187 A14 2.07766 0.00160 0.00000 0.00097 0.00207 2.07973 A15 1.27200 -0.00209 0.00000 0.01830 0.01898 1.29098 A16 2.11037 -0.00105 0.00000 -0.00629 -0.00727 2.10310 A17 2.03181 -0.00109 0.00000 0.03520 0.03563 2.06744 A18 1.73408 0.00303 0.00000 -0.01769 -0.01850 1.71558 A19 2.09159 0.00002 0.00000 -0.00164 -0.00046 2.09113 A20 2.12979 -0.00240 0.00000 -0.01173 -0.01271 2.11707 A21 1.73742 0.00013 0.00000 0.01706 0.01661 1.75403 A22 1.99834 0.00166 0.00000 0.01765 0.01754 2.01588 A23 1.27891 0.00058 0.00000 -0.00931 -0.00925 1.26966 A24 1.99338 0.00187 0.00000 -0.01679 -0.01613 1.97725 A25 1.07440 0.00952 0.00000 0.16523 0.16655 1.24095 A26 1.05824 0.00383 0.00000 -0.16074 -0.16250 0.89574 D1 -2.90190 -0.00127 0.00000 -0.08918 -0.08699 -2.98889 D2 0.66649 -0.00076 0.00000 0.14157 0.14043 0.80692 D3 0.07883 -0.00118 0.00000 -0.12908 -0.12754 -0.04872 D4 -2.63598 -0.00067 0.00000 0.10167 0.09988 -2.53609 D5 0.02313 0.00057 0.00000 -0.01333 -0.01384 0.00929 D6 3.00058 0.00018 0.00000 0.02200 0.02150 3.02208 D7 -2.95890 0.00043 0.00000 0.02579 0.02579 -2.93310 D8 0.01856 0.00004 0.00000 0.06112 0.06113 0.07969 D9 -1.77922 -0.00005 0.00000 -0.12693 -0.12100 -1.90023 D10 1.76899 -0.00001 0.00000 0.08785 0.08717 1.85617 D11 2.88561 0.00186 0.00000 -0.03120 -0.03182 2.85379 D12 -0.09064 0.00212 0.00000 -0.06768 -0.06811 -0.15874 D13 -0.64636 0.00054 0.00000 0.14222 0.14211 -0.50425 D14 2.66058 0.00080 0.00000 0.10573 0.10583 2.76641 D15 1.76840 -0.00016 0.00000 -0.13110 -0.13209 1.63632 D16 -1.74975 -0.00111 0.00000 0.03639 0.03585 -1.71389 D17 0.02312 0.00038 0.00000 -0.07550 -0.07543 -0.05230 D18 2.76881 -0.00140 0.00000 -0.05880 -0.05835 2.71046 D19 -1.30538 -0.00036 0.00000 -0.07408 -0.07383 -1.37921 D20 -2.69684 0.00016 0.00000 -0.03649 -0.03697 -2.73381 D21 0.04885 -0.00162 0.00000 -0.01979 -0.01989 0.02896 D22 2.25784 -0.00058 0.00000 -0.03507 -0.03537 2.22247 D23 1.34148 -0.00036 0.00000 -0.06393 -0.06355 1.27793 D24 -2.19602 -0.00214 0.00000 -0.04723 -0.04647 -2.24249 D25 0.01298 -0.00110 0.00000 -0.06252 -0.06195 -0.04898 D26 -2.23210 0.00108 0.00000 0.14966 0.14816 -2.08394 D27 -0.29818 -0.00013 0.00000 0.14281 0.14206 -0.15612 D28 1.99773 0.00025 0.00000 0.14357 0.14094 2.13867 D29 -2.03153 -0.00026 0.00000 0.11759 0.12008 -1.91145 D30 2.18441 -0.00027 0.00000 0.12385 0.12508 2.30948 D31 0.26713 -0.00203 0.00000 0.10510 0.10637 0.37350 Item Value Threshold Converged? Maximum Force 0.015747 0.000450 NO RMS Force 0.003288 0.000300 NO Maximum Displacement 0.246187 0.001800 NO RMS Displacement 0.087724 0.001200 NO Predicted change in Energy=-2.052450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141410 0.637089 0.298928 2 6 0 1.238821 0.427095 0.281845 3 6 0 0.154924 3.039173 0.379011 4 6 0 -0.662324 1.933817 0.352454 5 6 0 1.682822 1.279008 -1.478691 6 1 0 2.733611 1.017652 -1.280172 7 1 0 1.115175 0.535211 -2.055935 8 6 0 1.309925 2.613642 -1.492180 9 1 0 2.051465 3.390901 -1.257051 10 1 0 0.429545 2.954376 -2.053245 11 1 0 -0.263637 4.029293 0.148627 12 1 0 1.617440 -0.588493 0.093302 13 1 0 1.165055 3.039145 0.804492 14 1 0 1.864130 0.980208 0.996334 15 1 0 -1.750735 2.074742 0.249789 16 1 0 -0.825023 -0.198593 0.079628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396218 0.000000 3 C 2.421618 2.829704 0.000000 4 C 1.398471 2.426839 1.374922 0.000000 5 C 2.626749 2.005587 2.980556 3.046568 0.000000 6 H 3.302140 2.241216 3.672746 3.877783 1.100852 7 H 2.671098 2.343543 3.622274 3.303928 1.099394 8 C 3.036643 2.816595 2.239746 2.784708 1.385814 9 H 3.848799 3.436966 2.529285 3.475378 2.155252 10 H 3.350899 3.534787 2.449179 2.832156 2.169717 11 H 3.397732 3.905248 1.099367 2.142782 3.741782 12 H 2.153575 1.100145 3.921804 3.409770 2.441925 13 H 2.780705 2.664846 1.096083 2.182980 2.929008 14 H 2.150882 1.098836 2.746235 2.776134 2.499580 15 H 2.158515 3.413680 2.139711 1.102288 3.925576 16 H 1.101719 2.166063 3.396035 2.155940 3.301659 6 7 8 9 10 6 H 0.000000 7 H 1.858465 0.000000 8 C 2.149189 2.162318 0.000000 9 H 2.469447 3.109633 1.099682 0.000000 10 H 3.107614 2.514449 1.098163 1.858791 0.000000 11 H 4.482739 4.355436 2.678136 2.782656 2.546407 12 H 2.389973 2.476733 3.586361 4.224619 4.309371 13 H 3.300398 3.801870 2.340244 2.271435 2.952088 14 H 2.437186 3.174162 3.027862 3.305189 3.905804 15 H 4.854645 3.987475 3.562654 4.296460 3.291100 16 H 3.999023 2.977158 3.864873 4.790132 4.008029 11 12 13 14 15 11 H 0.000000 12 H 4.986528 0.000000 13 H 1.857879 3.724272 0.000000 14 H 3.813518 1.826785 2.182826 0.000000 15 H 2.458041 4.296732 3.120833 3.850011 0.000000 16 H 4.265552 2.473426 3.868951 3.075950 2.460477 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 -0.849696 1.117813 0.286723 2 6 0 0.243470 1.376154 -0.542538 3 6 0 -0.987364 -1.171322 -0.491187 4 6 0 -1.450941 -0.144769 0.297290 5 6 0 1.583328 0.127824 0.275283 6 1 0 2.295249 0.475951 -0.488817 7 1 0 1.611065 0.676770 1.227416 8 6 0 1.132586 -1.181904 0.231420 9 1 0 1.449427 -1.841957 -0.589094 10 1 0 0.769486 -1.690828 1.134259 11 1 0 -1.291069 -2.204673 -0.270826 12 1 0 0.784508 2.326757 -0.424416 13 1 0 -0.483952 -1.020349 -1.453051 14 1 0 0.198036 1.048647 -1.590448 15 1 0 -2.236424 -0.353927 1.041809 16 1 0 -1.124628 1.840837 1.071218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4066636 3.8226286 2.4557886 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1611412735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970634 0.008841 0.000570 0.240397 Ang= 27.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116484135924 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 1.0054 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 0.002191692 0.003136079 -0.000176640 2 6 -0.013771441 -0.007384848 0.005943231 3 6 0.006485316 0.003131414 -0.014567591 4 6 -0.000368260 -0.005677578 0.003967989 5 6 0.002153360 0.002349536 0.009278031 6 1 0.004012511 0.001106226 -0.004830933 7 1 -0.000513688 0.000728039 -0.002697740 8 6 -0.003616187 -0.000522393 0.003635631 9 1 -0.001841603 -0.000268105 0.001175011 10 1 0.000586001 -0.001027343 0.000255718 11 1 0.000553559 0.000214326 0.003319985 12 1 -0.000212225 -0.002421491 -0.000999953 13 1 -0.000581219 -0.000805748 0.004105770 14 1 0.004426266 0.007888078 -0.006599279 15 1 -0.000011050 -0.001064925 -0.001859852 16 1 0.000506968 0.000618733 0.000050621 ------------------------------------------------------------------- Cartesian Forces: Max 0.014567591 RMS 0.004451010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010499544 RMS 0.003002072 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34030 -0.00205 0.00684 0.01113 0.01197 Eigenvalues --- 0.01465 0.01753 0.01895 0.02638 0.02796 Eigenvalues --- 0.03088 0.03278 0.03555 0.03915 0.04446 Eigenvalues --- 0.05076 0.05704 0.06920 0.08304 0.08953 Eigenvalues --- 0.09134 0.09332 0.10196 0.10389 0.11360 Eigenvalues --- 0.11712 0.18197 0.22585 0.29120 0.31021 Eigenvalues --- 0.31103 0.33663 0.34065 0.36038 0.36964 Eigenvalues --- 0.37783 0.40202 0.41019 0.41564 0.42418 Eigenvalues --- 0.49611 0.72007 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R2 1 -0.43679 -0.43417 -0.29463 0.28492 -0.25492 R1 R16 R6 D16 D2 1 0.22868 -0.20759 0.19341 -0.16367 0.16196 RFO step: Lambda0=6.700920414D-07 Lambda=-8.57599049D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.07686813 RMS(Int)= 0.00413005 Iteration 2 RMS(Cart)= 0.00443554 RMS(Int)= 0.00140945 Iteration 3 RMS(Cart)= 0.00000962 RMS(Int)= 0.00140943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63847 -0.00605 0.00000 -0.02309 -0.02254 2.61593 R2 2.64273 -0.00407 0.00000 0.01238 0.01257 2.65529 R3 2.08195 -0.00079 0.00000 -0.00216 -0.00216 2.07979 R4 2.07897 0.00233 0.00000 0.00103 0.00103 2.08001 R5 2.07650 0.00570 0.00000 0.00815 0.00880 2.08530 R6 2.59823 0.00532 0.00000 -0.00599 -0.00637 2.59186 R7 2.07750 -0.00071 0.00000 -0.00277 -0.00277 2.07474 R8 2.07130 0.00074 0.00000 0.01118 0.01044 2.08174 R9 2.08302 0.00005 0.00000 0.00009 0.00009 2.08311 R10 2.08031 0.00270 0.00000 0.00420 0.00420 2.08451 R11 2.07755 0.00119 0.00000 0.00862 0.00862 2.08617 R12 2.61881 -0.00231 0.00000 -0.00336 -0.00344 2.61537 R13 4.72352 -0.00170 0.00000 -0.17679 -0.17736 4.54616 R14 2.07810 -0.00118 0.00000 -0.00221 -0.00221 2.07588 R15 2.07523 -0.00092 0.00000 -0.00623 -0.00623 2.06899 R16 4.42242 -0.00549 0.00000 -0.06886 -0.06838 4.35404 A1 2.10383 -0.00077 0.00000 -0.01517 -0.01514 2.08869 A2 2.09079 -0.00031 0.00000 0.00944 0.00942 2.10021 A3 2.07126 0.00088 0.00000 0.00235 0.00220 2.07346 A4 2.07276 -0.00069 0.00000 0.01580 0.01561 2.08838 A5 2.07018 0.00231 0.00000 -0.00038 -0.00023 2.06995 A6 1.96088 0.00130 0.00000 0.00144 0.00104 1.96192 A7 2.08714 0.00112 0.00000 0.01415 0.01481 2.10195 A8 2.15947 -0.00119 0.00000 -0.00517 -0.00702 2.15245 A9 2.01778 -0.00107 0.00000 -0.01442 -0.01358 2.00420 A10 2.12326 0.00248 0.00000 0.00998 0.00906 2.13232 A11 2.07462 -0.00260 0.00000 -0.01638 -0.01588 2.05875 A12 2.07822 0.00025 0.00000 0.00712 0.00751 2.08573 A13 2.01187 0.00061 0.00000 0.01412 0.00850 2.02037 A14 2.07973 0.00037 0.00000 0.01003 0.01076 2.09049 A15 1.29098 0.00449 0.00000 0.09450 0.09408 1.38506 A16 2.10310 -0.00221 0.00000 -0.06143 -0.06078 2.04232 A17 2.06744 0.00204 0.00000 0.10097 0.09786 2.16530 A18 1.71558 -0.00248 0.00000 -0.08026 -0.08022 1.63536 A19 2.09113 0.00014 0.00000 0.00272 0.00365 2.09479 A20 2.11707 -0.00039 0.00000 0.04700 0.04647 2.16354 A21 1.75403 0.00258 0.00000 0.04750 0.04726 1.80129 A22 2.01588 0.00022 0.00000 -0.03854 -0.03973 1.97615 A23 1.26966 -0.00225 0.00000 -0.04422 -0.04472 1.22494 A24 1.97725 -0.00057 0.00000 -0.05515 -0.05592 1.92134 A25 1.24095 -0.00654 0.00000 -0.00113 -0.00221 1.23874 A26 0.89574 0.01050 0.00000 0.09620 0.09627 0.99201 D1 -2.98889 0.00101 0.00000 -0.05877 -0.05863 -3.04752 D2 0.80692 -0.00418 0.00000 -0.08647 -0.08631 0.72061 D3 -0.04872 -0.00007 0.00000 -0.07787 -0.07762 -0.12634 D4 -2.53609 -0.00525 0.00000 -0.10557 -0.10530 -2.64139 D5 0.00929 -0.00433 0.00000 -0.07161 -0.07114 -0.06185 D6 3.02208 -0.00319 0.00000 -0.06468 -0.06419 2.95789 D7 -2.93310 -0.00313 0.00000 -0.05355 -0.05331 -2.98641 D8 0.07969 -0.00200 0.00000 -0.04663 -0.04636 0.03333 D9 -1.90023 0.00496 0.00000 0.05274 0.05282 -1.84741 D10 1.85617 0.00083 0.00000 0.02153 0.02178 1.87795 D11 2.85379 0.00326 0.00000 0.05074 0.05118 2.90497 D12 -0.15874 0.00233 0.00000 0.04549 0.04579 -0.11295 D13 -0.50425 -0.00337 0.00000 0.01820 0.01882 -0.48542 D14 2.76641 -0.00430 0.00000 0.01295 0.01344 2.77984 D15 1.63632 0.00627 0.00000 0.01579 0.01578 1.65209 D16 -1.71389 0.00013 0.00000 -0.01237 -0.01174 -1.72563 D17 -0.05230 -0.00253 0.00000 -0.14319 -0.14261 -0.19491 D18 2.71046 -0.00258 0.00000 -0.11704 -0.11679 2.59367 D19 -1.37921 -0.00134 0.00000 -0.11816 -0.11668 -1.49589 D20 -2.73381 0.00030 0.00000 -0.05581 -0.05504 -2.78884 D21 0.02896 0.00025 0.00000 -0.02967 -0.02922 -0.00026 D22 2.22247 0.00149 0.00000 -0.03079 -0.02910 2.19337 D23 1.27793 0.00129 0.00000 -0.07807 -0.07918 1.19875 D24 -2.24249 0.00124 0.00000 -0.05193 -0.05336 -2.29585 D25 -0.04898 0.00248 0.00000 -0.05305 -0.05325 -0.10222 D26 -2.08394 -0.00286 0.00000 0.09660 0.09116 -1.99279 D27 -0.15612 -0.00026 0.00000 0.14670 0.15300 -0.00312 D28 2.13867 -0.00392 0.00000 0.06512 0.06400 2.20267 D29 -1.91145 -0.00243 0.00000 0.03930 0.04088 -1.87057 D30 2.30948 -0.00183 0.00000 0.05042 0.05240 2.36188 D31 0.37350 -0.00140 0.00000 0.09873 0.09761 0.47111 Item Value Threshold Converged? Maximum Force 0.010500 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.227736 0.001800 NO RMS Displacement 0.077593 0.001200 NO Predicted change in Energy=-4.246918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142068 0.611454 0.335662 2 6 0 1.228710 0.423456 0.292328 3 6 0 0.138538 3.025792 0.347284 4 6 0 -0.666018 1.915200 0.326446 5 6 0 1.672777 1.266481 -1.494575 6 1 0 2.728408 0.960539 -1.400685 7 1 0 1.036254 0.610105 -2.113222 8 6 0 1.340286 2.609371 -1.455433 9 1 0 2.089603 3.352453 -1.150346 10 1 0 0.494526 3.046089 -1.996445 11 1 0 -0.275150 4.016580 0.117953 12 1 0 1.636300 -0.595644 0.209677 13 1 0 1.142793 3.037225 0.799923 14 1 0 1.872115 1.086179 0.896087 15 1 0 -1.752498 2.034531 0.183403 16 1 0 -0.824795 -0.235543 0.169081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384289 0.000000 3 C 2.430618 2.821993 0.000000 4 C 1.405121 2.411734 1.371553 0.000000 5 C 2.659416 2.025070 2.973467 3.034290 0.000000 6 H 3.372891 2.324616 3.745409 3.926384 1.103075 7 H 2.717624 2.420444 3.563079 3.248536 1.103954 8 C 3.065464 2.800953 2.206217 2.771682 1.383992 9 H 3.834274 3.376606 2.481181 3.440939 2.154882 10 H 3.430951 3.557486 2.370697 2.832242 2.192522 11 H 3.414673 3.899043 1.097903 2.147567 3.736001 12 H 2.153033 1.100693 3.921354 3.408613 2.524542 13 H 2.784021 2.663986 1.101608 2.180577 2.946377 14 H 2.143916 1.103493 2.658678 2.730181 2.405724 15 H 2.154488 3.390433 2.141372 1.102334 3.890761 16 H 1.100576 2.160175 3.405300 2.162330 3.355845 6 7 8 9 10 6 H 0.000000 7 H 1.869198 0.000000 8 C 2.156044 2.126544 0.000000 9 H 2.488372 3.091464 1.098510 0.000000 10 H 3.113628 2.498224 1.094865 1.831397 0.000000 11 H 4.546098 4.278083 2.658085 2.764363 2.450497 12 H 2.491519 2.685097 3.623856 4.200311 4.408269 13 H 3.416061 3.793241 2.304059 2.190746 2.870540 14 H 2.454421 3.159312 2.851771 3.061239 3.755761 15 H 4.872506 3.883377 3.547047 4.275225 3.290000 16 H 4.064484 3.063909 3.926851 4.807112 4.147194 11 12 13 14 15 11 H 0.000000 12 H 4.993461 0.000000 13 H 1.853316 3.713445 0.000000 14 H 3.715304 1.831747 2.085123 0.000000 15 H 2.472925 4.289809 3.125413 3.813806 0.000000 16 H 4.287805 2.487632 3.870449 3.090116 2.452361 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 -1.000112 1.033892 0.253133 2 6 0 0.073942 1.390948 -0.543845 3 6 0 -0.828441 -1.281729 -0.465429 4 6 0 -1.411458 -0.308648 0.305521 5 6 0 1.558720 0.311774 0.311563 6 1 0 2.305609 0.766416 -0.360919 7 1 0 1.484806 0.758458 1.318402 8 6 0 1.261174 -1.035071 0.197942 9 1 0 1.623044 -1.606796 -0.667451 10 1 0 0.962111 -1.668490 1.039411 11 1 0 -1.008671 -2.343328 -0.251150 12 1 0 0.452252 2.424237 -0.517015 13 1 0 -0.357818 -1.080053 -1.440817 14 1 0 0.162658 0.936354 -1.545429 15 1 0 -2.147294 -0.594046 1.075088 16 1 0 -1.399644 1.740248 0.996574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4207205 3.8346404 2.4525316 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2431961282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998237 0.001382 0.003135 -0.059262 Ang= 6.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.114779898411 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0054 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 -0.005731101 0.010045820 -0.005033237 2 6 0.002752822 -0.005091465 0.008532552 3 6 0.009523698 0.003275077 -0.007385894 4 6 -0.003601960 -0.010716241 0.004614496 5 6 -0.003043478 0.001928912 -0.002483411 6 1 -0.001100229 0.000188279 0.000423070 7 1 0.002154829 -0.002575530 0.002273633 8 6 0.001196477 0.004494759 0.005047983 9 1 0.001961809 0.000069481 0.000298060 10 1 -0.002105729 -0.004260766 -0.003387158 11 1 -0.000624779 0.000398285 0.001936282 12 1 -0.000392448 -0.000357807 -0.004229764 13 1 -0.003554972 -0.000455635 0.004345591 14 1 0.002762594 0.002815681 -0.004625132 15 1 -0.000119461 -0.000078128 -0.000970015 16 1 -0.000078074 0.000319275 0.000642943 ------------------------------------------------------------------- Cartesian Forces: Max 0.010716241 RMS 0.004044708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007595307 RMS 0.001991305 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.34214 -0.00047 0.00765 0.01110 0.01238 Eigenvalues --- 0.01555 0.01822 0.01877 0.02633 0.02795 Eigenvalues --- 0.03094 0.03403 0.03567 0.04022 0.04551 Eigenvalues --- 0.05340 0.05970 0.07021 0.08668 0.09028 Eigenvalues --- 0.09277 0.09578 0.10243 0.10839 0.11465 Eigenvalues --- 0.11807 0.18389 0.22840 0.29149 0.31023 Eigenvalues --- 0.31108 0.33668 0.34258 0.36237 0.37019 Eigenvalues --- 0.37765 0.40213 0.41018 0.41623 0.42499 Eigenvalues --- 0.49694 0.72122 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R2 1 -0.43850 -0.43122 -0.30193 0.28374 -0.24908 R16 R1 R6 D10 D16 1 -0.21875 0.21867 0.19865 0.16812 -0.16502 RFO step: Lambda0=1.676767586D-04 Lambda=-5.31543611D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.08575765 RMS(Int)= 0.00642559 Iteration 2 RMS(Cart)= 0.00624680 RMS(Int)= 0.00283379 Iteration 3 RMS(Cart)= 0.00002902 RMS(Int)= 0.00283369 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00283369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61593 0.00483 0.00000 0.01650 0.01724 2.63317 R2 2.65529 -0.00760 0.00000 -0.04190 -0.04090 2.61439 R3 2.07979 -0.00029 0.00000 0.00172 0.00172 2.08151 R4 2.08001 0.00050 0.00000 -0.00041 -0.00041 2.07960 R5 2.08530 0.00221 0.00000 0.00781 0.00733 2.09263 R6 2.59186 0.00537 0.00000 0.02384 0.02417 2.61603 R7 2.07474 0.00019 0.00000 -0.00119 -0.00119 2.07354 R8 2.08174 -0.00227 0.00000 -0.00979 -0.01001 2.07173 R9 2.08311 0.00024 0.00000 0.00019 0.00019 2.08330 R10 2.08451 -0.00107 0.00000 -0.00407 -0.00407 2.08044 R11 2.08617 -0.00099 0.00000 -0.00239 -0.00239 2.08378 R12 2.61537 0.00014 0.00000 -0.01370 -0.01463 2.60073 R13 4.54616 -0.00316 0.00000 -0.20581 -0.20516 4.34100 R14 2.07588 0.00147 0.00000 0.00215 0.00215 2.07804 R15 2.06899 0.00160 0.00000 0.00186 0.00186 2.07085 R16 4.35404 0.00101 0.00000 0.06095 0.05995 4.41399 A1 2.08869 0.00157 0.00000 0.03156 0.03240 2.12109 A2 2.10021 -0.00046 0.00000 -0.02519 -0.02614 2.07407 A3 2.07346 -0.00105 0.00000 0.00040 -0.00013 2.07334 A4 2.08838 -0.00014 0.00000 -0.01606 -0.02913 2.05924 A5 2.06995 0.00062 0.00000 0.06823 0.05695 2.12690 A6 1.96192 0.00205 0.00000 0.09803 0.08711 2.04902 A7 2.10195 -0.00070 0.00000 0.00566 0.00635 2.10829 A8 2.15245 0.00113 0.00000 -0.01504 -0.01630 2.13616 A9 2.00420 -0.00095 0.00000 0.00746 0.00784 2.01204 A10 2.13232 -0.00133 0.00000 -0.01234 -0.01202 2.12030 A11 2.05875 0.00045 0.00000 0.00525 0.00441 2.06316 A12 2.08573 0.00074 0.00000 0.00208 0.00162 2.08736 A13 2.02037 -0.00148 0.00000 -0.03895 -0.03926 1.98111 A14 2.09049 -0.00053 0.00000 0.01392 0.01432 2.10481 A15 1.38506 -0.00079 0.00000 0.02909 0.03015 1.41522 A16 2.04232 0.00286 0.00000 0.03736 0.03699 2.07931 A17 2.16530 -0.00138 0.00000 -0.03393 -0.03341 2.13189 A18 1.63536 -0.00012 0.00000 -0.01738 -0.01845 1.61691 A19 2.09479 0.00004 0.00000 -0.00314 -0.00296 2.09183 A20 2.16354 -0.00388 0.00000 -0.02864 -0.02854 2.13500 A21 1.80129 0.00017 0.00000 -0.01119 -0.01420 1.78709 A22 1.97615 0.00334 0.00000 0.03670 0.03663 2.01277 A23 1.22494 0.00072 0.00000 -0.02991 -0.02929 1.19565 A24 1.92134 0.00208 0.00000 0.03464 0.03656 1.95790 A25 1.23874 -0.00333 0.00000 0.02545 0.02615 1.26489 A26 0.99201 -0.00111 0.00000 0.09602 0.09400 1.08601 D1 -3.04752 0.00273 0.00000 0.09689 0.09512 -2.95240 D2 0.72061 -0.00233 0.00000 -0.19576 -0.19482 0.52579 D3 -0.12634 0.00289 0.00000 0.13231 0.12995 0.00361 D4 -2.64139 -0.00217 0.00000 -0.16034 -0.15999 -2.80138 D5 -0.06185 0.00061 0.00000 0.01418 0.01297 -0.04888 D6 2.95789 -0.00066 0.00000 -0.03326 -0.03424 2.92365 D7 -2.98641 0.00039 0.00000 -0.01738 -0.01856 -3.00497 D8 0.03333 -0.00089 0.00000 -0.06482 -0.06577 -0.03244 D9 -1.84741 0.00276 0.00000 0.13158 0.13870 -1.70871 D10 1.87795 -0.00125 0.00000 -0.10274 -0.11034 1.76761 D11 2.90497 0.00018 0.00000 0.01098 0.01060 2.91556 D12 -0.11295 0.00150 0.00000 0.05893 0.05828 -0.05467 D13 -0.48542 -0.00257 0.00000 0.00257 0.00152 -0.48391 D14 2.77984 -0.00125 0.00000 0.05053 0.04919 2.82904 D15 1.65209 0.00063 0.00000 0.00342 0.00279 1.65489 D16 -1.72563 -0.00197 0.00000 -0.00458 -0.00578 -1.73142 D17 -0.19491 0.00098 0.00000 -0.20074 -0.20090 -0.39581 D18 2.59367 -0.00009 0.00000 -0.17616 -0.17552 2.41816 D19 -1.49589 0.00005 0.00000 -0.15986 -0.15928 -1.65516 D20 -2.78884 -0.00023 0.00000 -0.21260 -0.21334 -3.00218 D21 -0.00026 -0.00131 0.00000 -0.18802 -0.18796 -0.18822 D22 2.19337 -0.00116 0.00000 -0.17172 -0.17172 2.02165 D23 1.19875 0.00003 0.00000 -0.17763 -0.17729 1.02146 D24 -2.29585 -0.00105 0.00000 -0.15305 -0.15190 -2.44776 D25 -0.10222 -0.00090 0.00000 -0.13675 -0.13567 -0.23789 D26 -1.99279 -0.00053 0.00000 0.10960 0.10889 -1.88389 D27 -0.00312 -0.00296 0.00000 0.07830 0.07801 0.07488 D28 2.20267 -0.00003 0.00000 0.09326 0.09235 2.29502 D29 -1.87057 -0.00039 0.00000 0.09613 0.09823 -1.77235 D30 2.36188 -0.00044 0.00000 0.09859 0.09880 2.46068 D31 0.47111 -0.00375 0.00000 0.07529 0.07623 0.54733 Item Value Threshold Converged? Maximum Force 0.007595 0.000450 NO RMS Force 0.001991 0.000300 NO Maximum Displacement 0.258265 0.001800 NO RMS Displacement 0.086650 0.001200 NO Predicted change in Energy=-3.019559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123187 0.622080 0.344295 2 6 0 1.258132 0.438971 0.339519 3 6 0 0.098259 3.026607 0.355649 4 6 0 -0.685524 1.885953 0.323967 5 6 0 1.621472 1.273400 -1.478174 6 1 0 2.647480 0.874326 -1.469694 7 1 0 0.899586 0.619887 -1.995592 8 6 0 1.397698 2.631096 -1.452787 9 1 0 2.170756 3.305979 -1.057633 10 1 0 0.627847 3.109724 -2.068521 11 1 0 -0.331821 4.010246 0.128731 12 1 0 1.643632 -0.578315 0.173480 13 1 0 1.088810 3.045720 0.825054 14 1 0 1.947246 1.177268 0.793736 15 1 0 -1.765190 1.972724 0.118660 16 1 0 -0.775415 -0.251397 0.186447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393411 0.000000 3 C 2.414730 2.835740 0.000000 4 C 1.383478 2.423179 1.384345 0.000000 5 C 2.605657 2.032805 2.959192 2.990847 0.000000 6 H 3.321262 2.322300 3.802988 3.917848 1.100920 7 H 2.553653 2.369395 3.458723 3.081535 1.102688 8 C 3.094955 2.835005 2.261728 2.837589 1.376248 9 H 3.798801 3.317325 2.524016 3.476152 2.147077 10 H 3.545999 3.650868 2.482735 2.991080 2.169766 11 H 3.401421 3.914892 1.097272 2.162370 3.726636 12 H 2.142843 1.100477 3.926426 3.394146 2.481391 13 H 2.752108 2.656981 1.096311 2.178166 2.954607 14 H 2.190189 1.107372 2.651552 2.766658 2.297160 15 H 2.138066 3.397301 2.153898 1.102433 3.808991 16 H 1.101489 2.152987 3.396652 2.143655 3.292573 6 7 8 9 10 6 H 0.000000 7 H 1.842944 0.000000 8 C 2.156034 2.141896 0.000000 9 H 2.511970 3.116204 1.099650 0.000000 10 H 3.071565 2.505683 1.095848 1.854987 0.000000 11 H 4.611419 4.186125 2.719281 2.857681 2.561214 12 H 2.412032 2.587309 3.606321 4.108678 4.433962 13 H 3.522821 3.725119 2.335784 2.186973 2.930761 14 H 2.388560 3.031273 2.731755 2.830006 3.696987 15 H 4.816742 3.660774 3.592599 4.318901 3.435572 16 H 3.965636 2.885491 3.964628 4.783574 4.283825 11 12 13 14 15 11 H 0.000000 12 H 4.995928 0.000000 13 H 1.852935 3.723708 0.000000 14 H 3.696233 1.886523 2.056454 0.000000 15 H 2.491214 4.258036 3.129797 3.856250 0.000000 16 H 4.285056 2.441072 3.841111 3.134129 2.435357 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 -1.049567 0.964674 0.233316 2 6 0 -0.009426 1.393452 -0.588784 3 6 0 -0.772675 -1.334205 -0.451817 4 6 0 -1.400823 -0.370748 0.318634 5 6 0 1.490203 0.394750 0.352493 6 1 0 2.242200 0.970992 -0.208283 7 1 0 1.248957 0.827777 1.337485 8 6 0 1.370073 -0.964088 0.170322 9 1 0 1.730744 -1.425594 -0.760355 10 1 0 1.211457 -1.655541 1.005556 11 1 0 -0.902806 -2.401474 -0.232707 12 1 0 0.341290 2.430785 -0.479290 13 1 0 -0.327492 -1.107476 -1.427677 14 1 0 0.252287 0.863154 -1.525034 15 1 0 -2.080382 -0.680072 1.129731 16 1 0 -1.482961 1.674440 0.955590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4138167 3.8110403 2.4539408 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2572121247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999542 0.001123 0.002671 -0.030118 Ang= 3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116950569520 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0055 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 0.018223282 -0.018403868 0.003954234 2 6 -0.012109509 0.002353365 0.000616771 3 6 -0.004624272 -0.008453535 -0.007754451 4 6 0.000395945 0.028254551 -0.000360465 5 6 0.001365792 -0.000859917 -0.015609431 6 1 0.001620675 0.000683899 0.004237767 7 1 0.000603800 0.000803512 -0.003914270 8 6 -0.000327837 0.001531252 0.005815312 9 1 0.000490675 0.000502440 -0.002692943 10 1 -0.003591004 -0.001295290 0.003443524 11 1 -0.000437696 -0.000623462 0.000826635 12 1 0.002496346 0.001137521 0.003748085 13 1 -0.000591336 0.000305724 0.003886647 14 1 -0.002902836 -0.006473566 0.002536167 15 1 -0.000282809 0.000980045 0.000772813 16 1 -0.000329216 -0.000442669 0.000493607 ------------------------------------------------------------------- Cartesian Forces: Max 0.028254551 RMS 0.006834345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021025001 RMS 0.004188924 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 --- -0.34199 0.00018 0.00771 0.01107 0.01400 Eigenvalues --- 0.01695 0.01810 0.02144 0.02663 0.02803 Eigenvalues --- 0.03208 0.03437 0.03597 0.04196 0.04570 Eigenvalues --- 0.05411 0.06010 0.07133 0.08867 0.09102 Eigenvalues --- 0.09589 0.09744 0.10303 0.10976 0.11558 Eigenvalues --- 0.12190 0.18530 0.23515 0.29139 0.31029 Eigenvalues --- 0.31108 0.33686 0.34294 0.36415 0.37037 Eigenvalues --- 0.37854 0.40231 0.41035 0.41751 0.42589 Eigenvalues --- 0.49936 0.71990 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R2 1 -0.45289 -0.43336 0.28189 -0.26887 -0.23890 R16 R1 R6 D10 D16 1 -0.23366 0.20957 0.20151 0.17647 -0.16940 RFO step: Lambda0=7.306225148D-04 Lambda=-7.31155833D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06180111 RMS(Int)= 0.00195303 Iteration 2 RMS(Cart)= 0.00248253 RMS(Int)= 0.00053015 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00053014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63317 -0.01042 0.00000 -0.03149 -0.03138 2.60179 R2 2.61439 0.02103 0.00000 0.04128 0.04152 2.65592 R3 2.08151 0.00048 0.00000 -0.00060 -0.00060 2.08091 R4 2.07960 -0.00074 0.00000 -0.00182 -0.00182 2.07778 R5 2.09263 -0.00668 0.00000 -0.01409 -0.01429 2.07834 R6 2.61603 -0.01201 0.00000 -0.01262 -0.01246 2.60357 R7 2.07354 -0.00056 0.00000 0.00254 0.00254 2.07608 R8 2.07173 0.00016 0.00000 0.00856 0.00859 2.08032 R9 2.08330 0.00021 0.00000 -0.00098 -0.00098 2.08231 R10 2.08044 0.00130 0.00000 -0.00109 -0.00109 2.07935 R11 2.08378 0.00097 0.00000 -0.00222 -0.00222 2.08156 R12 2.60073 0.00179 0.00000 0.01817 0.01791 2.61864 R13 4.34100 0.00980 0.00000 0.09223 0.09240 4.43340 R14 2.07804 -0.00031 0.00000 0.00113 0.00113 2.07917 R15 2.07085 0.00002 0.00000 0.00486 0.00486 2.07571 R16 4.41399 -0.00144 0.00000 0.04472 0.04448 4.45847 A1 2.12109 -0.00041 0.00000 -0.01617 -0.01595 2.10514 A2 2.07407 -0.00017 0.00000 0.02130 0.02113 2.09520 A3 2.07334 0.00044 0.00000 -0.00599 -0.00609 2.06725 A4 2.05924 0.00431 0.00000 0.03737 0.03677 2.09602 A5 2.12690 -0.00180 0.00000 -0.01037 -0.01065 2.11625 A6 2.04902 -0.00289 0.00000 -0.04328 -0.04362 2.00540 A7 2.10829 0.00009 0.00000 -0.01146 -0.01318 2.09512 A8 2.13616 -0.00266 0.00000 0.00170 0.00004 2.13620 A9 2.01204 0.00152 0.00000 -0.01413 -0.01610 1.99594 A10 2.12030 0.00278 0.00000 0.00125 0.00156 2.12186 A11 2.06316 -0.00054 0.00000 -0.00199 -0.00221 2.06095 A12 2.08736 -0.00193 0.00000 0.00129 0.00118 2.08854 A13 1.98111 0.00106 0.00000 0.02503 0.02477 2.00587 A14 2.10481 0.00074 0.00000 -0.00389 -0.00383 2.10098 A15 1.41522 0.00111 0.00000 -0.03440 -0.03398 1.38123 A16 2.07931 -0.00156 0.00000 -0.00709 -0.00704 2.07227 A17 2.13189 0.00164 0.00000 -0.00715 -0.00676 2.12513 A18 1.61691 -0.00245 0.00000 0.01156 0.01063 1.62754 A19 2.09183 0.00139 0.00000 -0.00281 -0.00334 2.08849 A20 2.13500 -0.00205 0.00000 -0.02704 -0.02730 2.10770 A21 1.78709 0.00650 0.00000 0.01219 0.01103 1.79812 A22 2.01277 0.00051 0.00000 0.01418 0.01348 2.02625 A23 1.19565 -0.00302 0.00000 0.01447 0.01492 1.21058 A24 1.95790 -0.00304 0.00000 0.02859 0.02959 1.98749 A25 1.26489 -0.00045 0.00000 -0.11575 -0.11519 1.14970 A26 1.08601 0.01130 0.00000 0.00778 0.00765 1.09366 D1 -2.95240 -0.00135 0.00000 -0.01311 -0.01321 -2.96561 D2 0.52579 0.00047 0.00000 0.05007 0.05049 0.57629 D3 0.00361 -0.00211 0.00000 -0.01899 -0.01939 -0.01578 D4 -2.80138 -0.00029 0.00000 0.04419 0.04431 -2.75707 D5 -0.04888 -0.00346 0.00000 -0.01537 -0.01565 -0.06453 D6 2.92365 -0.00160 0.00000 -0.01157 -0.01196 2.91169 D7 -3.00497 -0.00264 0.00000 -0.01231 -0.01240 -3.01737 D8 -0.03244 -0.00077 0.00000 -0.00850 -0.00872 -0.04115 D9 -1.70871 0.00172 0.00000 -0.01014 -0.00888 -1.71759 D10 1.76761 0.00221 0.00000 0.03795 0.03726 1.80488 D11 2.91556 0.00240 0.00000 0.03736 0.03685 2.95241 D12 -0.05467 0.00037 0.00000 0.03381 0.03342 -0.02125 D13 -0.48391 -0.00236 0.00000 -0.07800 -0.07835 -0.56226 D14 2.82904 -0.00439 0.00000 -0.08155 -0.08177 2.74727 D15 1.65489 0.00577 0.00000 0.07109 0.07043 1.72532 D16 -1.73142 0.00109 0.00000 -0.03817 -0.03854 -1.76995 D17 -0.39581 0.00287 0.00000 0.13845 0.13836 -0.25745 D18 2.41816 0.00241 0.00000 0.08395 0.08439 2.50255 D19 -1.65516 0.00283 0.00000 0.11539 0.11551 -1.53965 D20 -3.00218 0.00206 0.00000 0.10160 0.10123 -2.90095 D21 -0.18822 0.00161 0.00000 0.04709 0.04726 -0.14095 D22 2.02165 0.00202 0.00000 0.07854 0.07838 2.10003 D23 1.02146 0.00267 0.00000 0.10547 0.10533 1.12680 D24 -2.44776 0.00222 0.00000 0.05096 0.05137 -2.39639 D25 -0.23789 0.00263 0.00000 0.08241 0.08248 -0.15540 D26 -1.88389 -0.00260 0.00000 -0.07446 -0.07476 -1.95865 D27 0.07488 -0.00052 0.00000 -0.06659 -0.06648 0.00841 D28 2.29502 -0.00368 0.00000 -0.07008 -0.07049 2.22453 D29 -1.77235 -0.00100 0.00000 -0.08110 -0.08084 -1.85318 D30 2.46068 -0.00021 0.00000 -0.07467 -0.07458 2.38610 D31 0.54733 -0.00073 0.00000 -0.08690 -0.08673 0.46060 Item Value Threshold Converged? Maximum Force 0.021025 0.000450 NO RMS Force 0.004189 0.000300 NO Maximum Displacement 0.212488 0.001800 NO RMS Displacement 0.062366 0.001200 NO Predicted change in Energy=-3.935478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126803 0.605694 0.346879 2 6 0 1.234855 0.402029 0.345160 3 6 0 0.158084 3.018099 0.328223 4 6 0 -0.655969 1.906903 0.300732 5 6 0 1.640249 1.287741 -1.497355 6 1 0 2.686288 0.951458 -1.438404 7 1 0 0.966840 0.614987 -2.051661 8 6 0 1.333982 2.637995 -1.440316 9 1 0 2.094389 3.354712 -1.095861 10 1 0 0.515403 3.054354 -2.042893 11 1 0 -0.259477 4.011251 0.113168 12 1 0 1.640529 -0.611519 0.214469 13 1 0 1.113540 3.035890 0.874738 14 1 0 1.919240 1.116343 0.825739 15 1 0 -1.729740 2.022771 0.082093 16 1 0 -0.811627 -0.244441 0.202425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376807 0.000000 3 C 2.429241 2.829054 0.000000 4 C 1.405451 2.416989 1.377750 0.000000 5 C 2.643646 2.084152 2.919536 2.981459 0.000000 6 H 3.349668 2.364240 3.712653 3.886921 1.100345 7 H 2.636121 2.421143 3.477482 3.136289 1.101513 8 C 3.075420 2.863092 2.157533 2.743292 1.385727 9 H 3.817367 3.396126 2.427056 3.407505 2.154022 10 H 3.481290 3.640774 2.398163 2.860304 2.164212 11 H 3.416145 3.913226 1.098616 2.149574 3.690563 12 H 2.150024 1.099514 3.922335 3.409369 2.556860 13 H 2.779018 2.689311 1.100859 2.176065 2.993372 14 H 2.162490 1.099811 2.639293 2.744507 2.346057 15 H 2.155835 3.388928 2.148288 1.101913 3.793646 16 H 1.101172 2.150904 3.405927 2.159208 3.353883 6 7 8 9 10 6 H 0.000000 7 H 1.856287 0.000000 8 C 2.161745 2.145017 0.000000 9 H 2.498661 3.113039 1.100250 0.000000 10 H 3.082259 2.480803 1.098420 1.865551 0.000000 11 H 4.521863 4.210101 2.615006 2.726441 2.482879 12 H 2.503698 2.663367 3.659458 4.201660 4.449744 13 H 3.488412 3.800803 2.359320 2.224179 2.978369 14 H 2.396225 3.072109 2.791587 2.955253 3.735732 15 H 4.791756 3.715684 3.476007 4.217298 3.258896 16 H 4.044491 2.997077 3.951036 4.804621 4.205296 11 12 13 14 15 11 H 0.000000 12 H 4.999029 0.000000 13 H 1.848376 3.743965 0.000000 14 H 3.692568 1.853872 2.082358 0.000000 15 H 2.473195 4.279687 3.120727 3.832711 0.000000 16 H 4.292291 2.479508 3.862493 3.114144 2.449012 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 -1.230482 0.746837 0.251858 2 6 0 -0.326901 1.390946 -0.563165 3 6 0 -0.442860 -1.434254 -0.471816 4 6 0 -1.258232 -0.656634 0.321072 5 6 0 1.410787 0.671988 0.335297 6 1 0 2.021324 1.337010 -0.293791 7 1 0 1.153755 1.077567 1.326646 8 6 0 1.480819 -0.702736 0.175712 9 1 0 1.950686 -1.122963 -0.726055 10 1 0 1.415026 -1.373119 1.043343 11 1 0 -0.352267 -2.511763 -0.277586 12 1 0 -0.197412 2.480352 -0.489962 13 1 0 -0.139974 -1.128492 -1.485058 14 1 0 -0.002540 0.949086 -1.516650 15 1 0 -1.833039 -1.124524 1.136478 16 1 0 -1.814347 1.319965 0.988883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3642752 3.8883389 2.4743347 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3467645131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994907 -0.005089 -0.003928 -0.100595 Ang= -11.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113224285534 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0053 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 -0.007532208 0.007140852 -0.000203555 2 6 0.003903708 -0.002341006 0.000894522 3 6 0.000218462 0.000480082 -0.000979325 4 6 0.001275998 -0.004717712 0.002042912 5 6 -0.000039983 0.005623907 -0.007459789 6 1 -0.000171596 0.000088008 0.002934015 7 1 0.001269921 -0.000297024 -0.000812239 8 6 0.001840595 -0.005002474 0.002298955 9 1 0.000125644 0.000359397 -0.003014352 10 1 -0.000616087 -0.000387034 0.001445716 11 1 -0.000143887 0.000124082 -0.000072403 12 1 0.000045565 0.000095927 0.000126850 13 1 -0.001213434 -0.001020428 0.000904834 14 1 0.001190881 -0.000186493 0.001445075 15 1 -0.000019581 -0.000074249 0.000425180 16 1 -0.000133996 0.000114164 0.000023603 ------------------------------------------------------------------- Cartesian Forces: Max 0.007532208 RMS 0.002539587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006546450 RMS 0.001621663 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33813 -0.00755 0.00729 0.01118 0.01213 Eigenvalues --- 0.01541 0.01879 0.02182 0.02683 0.02835 Eigenvalues --- 0.03208 0.03441 0.03591 0.04205 0.04752 Eigenvalues --- 0.05391 0.06108 0.07249 0.08962 0.09076 Eigenvalues --- 0.09619 0.09623 0.10330 0.10938 0.11472 Eigenvalues --- 0.11995 0.18490 0.24738 0.29164 0.31035 Eigenvalues --- 0.31109 0.33683 0.34290 0.36447 0.36972 Eigenvalues --- 0.37940 0.40221 0.41041 0.41715 0.42663 Eigenvalues --- 0.49929 0.72247 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R2 1 -0.45301 -0.41628 0.28179 -0.27082 -0.24724 R16 R1 R6 D10 D2 1 -0.24615 0.21665 0.20061 0.17788 0.16771 RFO step: Lambda0=6.720956235D-05 Lambda=-1.06723460D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11120352 RMS(Int)= 0.00942830 Iteration 2 RMS(Cart)= 0.00913591 RMS(Int)= 0.00140146 Iteration 3 RMS(Cart)= 0.00011164 RMS(Int)= 0.00139623 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00139623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60179 0.00655 0.00000 0.08711 0.08715 2.68894 R2 2.65592 -0.00530 0.00000 -0.10470 -0.10468 2.55124 R3 2.08091 -0.00001 0.00000 0.00253 0.00253 2.08344 R4 2.07778 -0.00009 0.00000 -0.00741 -0.00741 2.07037 R5 2.07834 0.00078 0.00000 0.00144 0.00157 2.07991 R6 2.60357 -0.00024 0.00000 0.02516 0.02514 2.62871 R7 2.07608 0.00018 0.00000 0.00000 0.00000 2.07609 R8 2.08032 -0.00024 0.00000 -0.00930 -0.00947 2.07086 R9 2.08231 -0.00007 0.00000 0.00150 0.00150 2.08381 R10 2.07935 -0.00003 0.00000 -0.00151 -0.00151 2.07784 R11 2.08156 -0.00019 0.00000 -0.00664 -0.00664 2.07492 R12 2.61864 -0.00491 0.00000 -0.03146 -0.03147 2.58718 R13 4.43340 0.00304 0.00000 0.03235 0.03213 4.46553 R14 2.07917 -0.00062 0.00000 -0.00046 -0.00046 2.07871 R15 2.07571 -0.00048 0.00000 0.00171 0.00171 2.07742 R16 4.45847 0.00149 0.00000 0.09858 0.09880 4.55727 A1 2.10514 0.00125 0.00000 0.02710 0.02534 2.13048 A2 2.09520 -0.00044 0.00000 -0.03615 -0.03560 2.05960 A3 2.06725 -0.00072 0.00000 0.01580 0.01620 2.08344 A4 2.09602 0.00069 0.00000 -0.00560 -0.00467 2.09135 A5 2.11625 -0.00189 0.00000 -0.02573 -0.02714 2.08911 A6 2.00540 0.00095 0.00000 0.02918 0.02944 2.03484 A7 2.09512 0.00023 0.00000 0.01243 0.00917 2.10429 A8 2.13620 -0.00150 0.00000 -0.07205 -0.07562 2.06057 A9 1.99594 0.00080 0.00000 0.01218 0.00816 2.00410 A10 2.12186 0.00005 0.00000 -0.01653 -0.01843 2.10342 A11 2.06095 -0.00011 0.00000 0.01529 0.01577 2.07672 A12 2.08854 0.00008 0.00000 -0.00486 -0.00444 2.08410 A13 2.00587 -0.00009 0.00000 0.01109 0.00700 2.01288 A14 2.10098 0.00062 0.00000 0.00073 0.00023 2.10121 A15 1.38123 -0.00059 0.00000 -0.11205 -0.11195 1.26928 A16 2.07227 0.00001 0.00000 0.03618 0.03521 2.10748 A17 2.12513 0.00045 0.00000 -0.04646 -0.04589 2.07924 A18 1.62754 -0.00076 0.00000 0.04415 0.04192 1.66946 A19 2.08849 0.00037 0.00000 0.00525 0.00577 2.09426 A20 2.10770 -0.00026 0.00000 0.00880 0.00836 2.11606 A21 1.79812 0.00114 0.00000 -0.04219 -0.04381 1.75431 A22 2.02625 -0.00038 0.00000 -0.03875 -0.04059 1.98567 A23 1.21058 0.00056 0.00000 0.09307 0.09401 1.30458 A24 1.98749 -0.00090 0.00000 0.02173 0.02260 2.01009 A25 1.14970 0.00426 0.00000 -0.04881 -0.04968 1.10002 A26 1.09366 0.00439 0.00000 0.05157 0.05415 1.14781 D1 -2.96561 -0.00091 0.00000 -0.00335 -0.00217 -2.96778 D2 0.57629 -0.00040 0.00000 -0.00362 -0.00201 0.57428 D3 -0.01578 -0.00041 0.00000 0.03940 0.03962 0.02384 D4 -2.75707 0.00009 0.00000 0.03912 0.03979 -2.71728 D5 -0.06453 0.00018 0.00000 0.07189 0.07326 0.00872 D6 2.91169 0.00039 0.00000 0.02924 0.02954 2.94123 D7 -3.01737 -0.00034 0.00000 0.03546 0.03646 -2.98091 D8 -0.04115 -0.00013 0.00000 -0.00718 -0.00725 -0.04840 D9 -1.71759 -0.00143 0.00000 -0.03740 -0.03628 -1.75387 D10 1.80488 -0.00093 0.00000 -0.03093 -0.02929 1.77558 D11 2.95241 0.00060 0.00000 0.01441 0.01309 2.96550 D12 -0.02125 0.00040 0.00000 0.05588 0.05512 0.03387 D13 -0.56226 -0.00071 0.00000 -0.13507 -0.13457 -0.69682 D14 2.74727 -0.00091 0.00000 -0.09360 -0.09253 2.65473 D15 1.72532 0.00222 0.00000 0.10197 0.09898 1.82430 D16 -1.76995 0.00090 0.00000 -0.03842 -0.03890 -1.80885 D17 -0.25745 0.00233 0.00000 0.28580 0.28601 0.02856 D18 2.50255 0.00144 0.00000 0.20301 0.20397 2.70652 D19 -1.53965 0.00106 0.00000 0.20028 0.20063 -1.33902 D20 -2.90095 0.00115 0.00000 0.17550 0.17501 -2.72594 D21 -0.14095 0.00026 0.00000 0.09270 0.09298 -0.04798 D22 2.10003 -0.00012 0.00000 0.08997 0.08963 2.18966 D23 1.12680 0.00116 0.00000 0.18162 0.18053 1.30732 D24 -2.39639 0.00028 0.00000 0.09882 0.09849 -2.29790 D25 -0.15540 -0.00011 0.00000 0.09609 0.09515 -0.06026 D26 -1.95865 -0.00120 0.00000 -0.14809 -0.15128 -2.10993 D27 0.00841 -0.00163 0.00000 -0.20360 -0.20106 -0.19265 D28 2.22453 -0.00201 0.00000 -0.14569 -0.14751 2.07701 D29 -1.85318 -0.00040 0.00000 -0.16742 -0.16665 -2.01984 D30 2.38610 -0.00049 0.00000 -0.19214 -0.19007 2.19603 D31 0.46060 -0.00047 0.00000 -0.17455 -0.17536 0.28524 Item Value Threshold Converged? Maximum Force 0.006546 0.000450 NO RMS Force 0.001622 0.000300 NO Maximum Displacement 0.455945 0.001800 NO RMS Displacement 0.113755 0.001200 NO Predicted change in Energy=-6.722825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198225 0.648024 0.365136 2 6 0 1.196684 0.370282 0.322597 3 6 0 0.189725 2.995697 0.311164 4 6 0 -0.678159 1.909896 0.364536 5 6 0 1.744743 1.329505 -1.532050 6 1 0 2.792682 1.088823 -1.302058 7 1 0 1.208115 0.575008 -2.122281 8 6 0 1.306002 2.625620 -1.487805 9 1 0 2.009469 3.436364 -1.247305 10 1 0 0.435926 2.953369 -2.074376 11 1 0 -0.195353 4.011071 0.144762 12 1 0 1.543177 -0.656292 0.160064 13 1 0 1.115694 2.944716 0.895005 14 1 0 1.904670 1.057825 0.809885 15 1 0 -1.757449 2.071064 0.206061 16 1 0 -0.897919 -0.196703 0.253800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422927 0.000000 3 C 2.380123 2.811921 0.000000 4 C 1.350058 2.426357 1.391056 0.000000 5 C 2.799796 2.158748 2.931163 3.131189 0.000000 6 H 3.452443 2.388098 3.607497 3.936805 1.099545 7 H 2.858386 2.453461 3.580294 3.394733 1.098001 8 C 3.099512 2.894142 2.149260 2.807191 1.369075 9 H 3.904961 3.539220 2.436079 3.485898 2.142432 10 H 3.415843 3.605076 2.398585 2.877206 2.155007 11 H 3.370261 3.901890 1.098618 2.167104 3.710319 12 H 2.185355 1.095595 3.897652 3.400215 2.616729 13 H 2.698506 2.638545 1.095850 2.137793 2.982483 14 H 2.188128 1.100640 2.635356 2.755969 2.363059 15 H 2.116963 3.410740 2.158120 1.102704 3.979484 16 H 1.102511 2.171075 3.373081 2.120923 3.535850 6 7 8 9 10 6 H 0.000000 7 H 1.856777 0.000000 8 C 2.146268 2.148756 0.000000 9 H 2.475353 3.097597 1.100006 0.000000 10 H 3.102790 2.501034 1.099326 1.842110 0.000000 11 H 4.422802 4.349222 2.615113 2.670090 2.538074 12 H 2.597015 2.614855 3.680037 4.352925 4.387298 13 H 3.329220 3.837716 2.411601 2.372771 3.046208 14 H 2.291251 3.052196 2.845306 3.146501 3.750901 15 H 4.893150 4.056345 3.544213 4.262158 3.284775 16 H 4.206400 3.267519 3.981954 4.889315 4.137934 11 12 13 14 15 11 H 0.000000 12 H 4.980663 0.000000 13 H 1.849006 3.700019 0.000000 14 H 3.684311 1.868460 2.046969 0.000000 15 H 2.491491 4.281907 3.081049 3.847385 0.000000 16 H 4.267417 2.485751 3.786065 3.120508 2.425663 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 -1.242671 0.756703 0.276071 2 6 0 -0.268877 1.430359 -0.512999 3 6 0 -0.495953 -1.372210 -0.482300 4 6 0 -1.352227 -0.588876 0.284655 5 6 0 1.551685 0.582281 0.278527 6 1 0 2.100500 1.132220 -0.499528 7 1 0 1.427656 1.114350 1.230959 8 6 0 1.447594 -0.781572 0.219902 9 1 0 1.937280 -1.335927 -0.594291 10 1 0 1.282619 -1.380310 1.126993 11 1 0 -0.471303 -2.463030 -0.353985 12 1 0 -0.101082 2.503822 -0.372099 13 1 0 -0.238144 -1.021274 -1.487918 14 1 0 0.034690 1.007424 -1.482732 15 1 0 -1.986389 -1.068539 1.048669 16 1 0 -1.823133 1.351150 1.000797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4778828 3.6772547 2.3925438 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7403778689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 -0.004643 -0.001095 0.026809 Ang= -3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.117497959600 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0055 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 0.054769525 -0.061469978 -0.000553938 2 6 -0.036560151 0.011908751 -0.001785293 3 6 -0.004087470 0.001174798 0.004298644 4 6 -0.011985805 0.050602105 -0.008911992 5 6 0.000389508 -0.014628463 0.007044655 6 1 0.000991369 -0.000168866 -0.001002741 7 1 -0.000622271 -0.000792025 0.000134198 8 6 -0.007053676 0.015431213 0.001952015 9 1 0.000192640 0.000380868 0.002435409 10 1 -0.001377369 -0.001598147 -0.000259185 11 1 0.000272096 -0.001074211 -0.002405045 12 1 -0.000321831 0.000558965 -0.000244694 13 1 0.005984060 0.002226159 -0.001543198 14 1 -0.000214282 -0.002791612 0.000515720 15 1 -0.001083744 0.001385910 0.000747576 16 1 0.000707400 -0.001145466 -0.000422131 ------------------------------------------------------------------- Cartesian Forces: Max 0.061469978 RMS 0.015621807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053916842 RMS 0.008763095 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33692 -0.00562 0.00421 0.00990 0.01132 Eigenvalues --- 0.01487 0.01764 0.02061 0.02627 0.02702 Eigenvalues --- 0.02991 0.03485 0.03738 0.04220 0.04566 Eigenvalues --- 0.05431 0.06063 0.07167 0.08936 0.09104 Eigenvalues --- 0.09465 0.10084 0.10291 0.10994 0.11406 Eigenvalues --- 0.11938 0.18422 0.29139 0.30989 0.31106 Eigenvalues --- 0.33692 0.34266 0.36276 0.36584 0.37159 Eigenvalues --- 0.40073 0.40221 0.41521 0.42491 0.47909 Eigenvalues --- 0.50783 0.73905 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R16 1 0.45476 0.43257 -0.28443 0.27028 0.24267 R2 R1 R6 D16 D10 1 0.22038 -0.20651 -0.19241 0.17077 -0.17002 RFO step: Lambda0=5.215708898D-06 Lambda=-1.22570638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.06812169 RMS(Int)= 0.00325144 Iteration 2 RMS(Cart)= 0.00322500 RMS(Int)= 0.00113404 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00113398 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68894 -0.04029 0.00000 -0.08464 -0.08564 2.60331 R2 2.55124 0.05392 0.00000 0.08863 0.08847 2.63971 R3 2.08344 0.00047 0.00000 0.00062 0.00062 2.08406 R4 2.07037 -0.00059 0.00000 0.00243 0.00243 2.07281 R5 2.07991 0.00026 0.00000 0.00563 0.00475 2.08466 R6 2.62871 -0.00302 0.00000 0.01357 0.01441 2.64313 R7 2.07609 -0.00072 0.00000 0.00100 0.00100 2.07708 R8 2.07086 0.00246 0.00000 0.00656 0.00746 2.07831 R9 2.08381 0.00116 0.00000 -0.00236 -0.00236 2.08145 R10 2.07784 0.00077 0.00000 -0.00328 -0.00328 2.07456 R11 2.07492 0.00078 0.00000 -0.00611 -0.00611 2.06882 R12 2.58718 0.01701 0.00000 0.01050 0.01056 2.59773 R13 4.46553 -0.00414 0.00000 0.04737 0.04756 4.51309 R14 2.07871 0.00094 0.00000 0.00182 0.00182 2.08053 R15 2.07742 0.00075 0.00000 0.00498 0.00498 2.08241 R16 4.55727 -0.00582 0.00000 0.16667 0.16662 4.72389 A1 2.13048 -0.00389 0.00000 0.00390 0.00322 2.13370 A2 2.05960 0.00060 0.00000 -0.00698 -0.00700 2.05260 A3 2.08344 0.00297 0.00000 0.00834 0.00832 2.09176 A4 2.09135 -0.00228 0.00000 -0.02152 -0.02094 2.07041 A5 2.08911 0.00686 0.00000 0.02471 0.02339 2.11250 A6 2.03484 -0.00377 0.00000 0.00195 0.00253 2.03737 A7 2.10429 -0.00017 0.00000 -0.01347 -0.01712 2.08716 A8 2.06057 0.00493 0.00000 -0.00191 -0.00166 2.05892 A9 2.00410 -0.00194 0.00000 -0.04028 -0.04341 1.96069 A10 2.10342 0.00060 0.00000 -0.01131 -0.01106 2.09237 A11 2.07672 0.00069 0.00000 -0.01458 -0.01643 2.06029 A12 2.08410 -0.00138 0.00000 0.00936 0.00728 2.09138 A13 2.01288 0.00001 0.00000 0.03170 0.02943 2.04231 A14 2.10121 -0.00131 0.00000 0.00053 -0.00233 2.09888 A15 1.26928 0.00029 0.00000 -0.06035 -0.06111 1.20817 A16 2.10748 0.00076 0.00000 0.01114 0.00874 2.11621 A17 2.07924 -0.00395 0.00000 -0.01376 -0.01304 2.06620 A18 1.66946 0.00413 0.00000 -0.03933 -0.03889 1.63057 A19 2.09426 0.00061 0.00000 -0.00105 -0.00361 2.09065 A20 2.11606 -0.00151 0.00000 0.02625 0.02745 2.14351 A21 1.75431 0.00077 0.00000 0.07123 0.07168 1.82599 A22 1.98567 0.00124 0.00000 -0.04167 -0.04104 1.94463 A23 1.30458 -0.00270 0.00000 0.05543 0.05590 1.36048 A24 2.01009 0.00135 0.00000 -0.09876 -0.10004 1.91005 A25 1.10002 -0.01344 0.00000 -0.10514 -0.10387 0.99615 A26 1.14781 -0.01020 0.00000 -0.04225 -0.04257 1.10524 D1 -2.96778 0.00363 0.00000 -0.02183 -0.02183 -2.98961 D2 0.57428 0.00222 0.00000 -0.03675 -0.03661 0.53768 D3 0.02384 0.00141 0.00000 0.01939 0.01928 0.04312 D4 -2.71728 -0.00001 0.00000 0.00447 0.00450 -2.71278 D5 0.00872 -0.00101 0.00000 0.05834 0.05816 0.06689 D6 2.94123 -0.00166 0.00000 -0.03065 -0.03006 2.91117 D7 -2.98091 0.00145 0.00000 0.01785 0.01744 -2.96347 D8 -0.04840 0.00080 0.00000 -0.07113 -0.07078 -0.11919 D9 -1.75387 0.00517 0.00000 0.01991 0.02017 -1.73370 D10 1.77558 0.00357 0.00000 0.01095 0.01104 1.78662 D11 2.96550 -0.00445 0.00000 -0.04393 -0.04427 2.92124 D12 0.03387 -0.00404 0.00000 0.04828 0.04840 0.08227 D13 -0.69682 0.00098 0.00000 -0.17298 -0.17313 -0.86995 D14 2.65473 0.00139 0.00000 -0.08077 -0.08047 2.57426 D15 1.82430 -0.00929 0.00000 0.04583 0.04618 1.87048 D16 -1.80885 -0.00380 0.00000 -0.06892 -0.06716 -1.87601 D17 0.02856 -0.00193 0.00000 0.14972 0.14992 0.17849 D18 2.70652 -0.00076 0.00000 0.09762 0.09741 2.80394 D19 -1.33902 0.00073 0.00000 0.04643 0.04615 -1.29287 D20 -2.72594 -0.00032 0.00000 0.01216 0.01205 -2.71389 D21 -0.04798 0.00086 0.00000 -0.03994 -0.04046 -0.08844 D22 2.18966 0.00234 0.00000 -0.09113 -0.09172 2.09794 D23 1.30732 0.00091 0.00000 0.05667 0.05594 1.36326 D24 -2.29790 0.00208 0.00000 0.00457 0.00343 -2.29447 D25 -0.06026 0.00357 0.00000 -0.04662 -0.04784 -0.10810 D26 -2.10993 0.00152 0.00000 0.06013 0.06086 -2.04907 D27 -0.19265 0.00218 0.00000 0.06945 0.06897 -0.12368 D28 2.07701 0.00416 0.00000 0.04371 0.04274 2.11976 D29 -2.01984 0.00017 0.00000 0.06407 0.06532 -1.95452 D30 2.19603 -0.00013 0.00000 0.07658 0.07340 2.26942 D31 0.28524 -0.00026 0.00000 0.08848 0.08697 0.37221 Item Value Threshold Converged? Maximum Force 0.053917 0.000450 NO RMS Force 0.008763 0.000300 NO Maximum Displacement 0.206716 0.001800 NO RMS Displacement 0.068015 0.001200 NO Predicted change in Energy=-6.527203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137663 0.627296 0.323937 2 6 0 1.217556 0.379960 0.319955 3 6 0 0.203849 3.022568 0.300731 4 6 0 -0.658865 1.922941 0.354229 5 6 0 1.697960 1.301377 -1.544271 6 1 0 2.722908 1.012708 -1.277178 7 1 0 1.098726 0.563004 -2.086716 8 6 0 1.303769 2.615500 -1.458321 9 1 0 2.054939 3.401621 -1.285445 10 1 0 0.422651 3.010600 -1.989214 11 1 0 -0.206072 4.025408 0.115263 12 1 0 1.563837 -0.646866 0.150044 13 1 0 1.058534 3.041723 0.992611 14 1 0 1.922177 1.064665 0.821592 15 1 0 -1.729850 2.055613 0.133792 16 1 0 -0.814675 -0.233849 0.196127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377610 0.000000 3 C 2.419607 2.830432 0.000000 4 C 1.396877 2.429593 1.398684 0.000000 5 C 2.704460 2.134277 2.932388 3.089542 0.000000 6 H 3.300755 2.284139 3.588174 3.863470 1.097810 7 H 2.709989 2.416546 3.542620 3.301025 1.094770 8 C 3.034325 2.857856 2.114188 2.759875 1.374662 9 H 3.885163 3.522635 2.467016 3.498536 2.146032 10 H 3.368198 3.589485 2.300405 2.800786 2.178493 11 H 3.405200 3.918916 1.099146 2.163907 3.714801 12 H 2.132799 1.096883 3.916250 3.403822 2.585409 13 H 2.776233 2.750042 1.099796 2.146780 3.142203 14 H 2.163769 1.103155 2.656564 2.759863 2.388225 15 H 2.147395 3.395537 2.168423 1.101455 3.890328 16 H 1.102838 2.126514 3.413588 2.168183 3.420416 6 7 8 9 10 6 H 0.000000 7 H 1.869640 0.000000 8 C 2.148421 2.156308 0.000000 9 H 2.480556 3.100665 1.100967 0.000000 10 H 3.128858 2.541123 1.101962 1.820042 0.000000 11 H 4.426532 4.305746 2.596850 2.731898 2.419494 12 H 2.476811 2.585190 3.646574 4.323431 4.388141 13 H 3.469724 3.953216 2.499774 2.512347 3.049031 14 H 2.246933 3.063983 2.825867 3.149380 3.733078 15 H 4.785974 3.893505 3.471476 4.260351 3.170554 16 H 4.029768 3.083416 3.917116 4.862755 4.102821 11 12 13 14 15 11 H 0.000000 12 H 4.996392 0.000000 13 H 1.826637 3.817190 0.000000 14 H 3.714074 1.873159 2.164228 0.000000 15 H 2.490448 4.260520 3.079783 3.846082 0.000000 16 H 4.303279 2.414545 3.856510 3.093171 2.466388 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 -1.140195 0.851136 0.273552 2 6 0 -0.192105 1.428885 -0.542010 3 6 0 -0.556173 -1.377037 -0.467164 4 6 0 -1.363116 -0.527642 0.296831 5 6 0 1.543654 0.519221 0.303443 6 1 0 2.063744 1.074615 -0.487903 7 1 0 1.379908 1.040957 1.251863 8 6 0 1.377157 -0.841395 0.200004 9 1 0 1.907827 -1.399048 -0.587104 10 1 0 1.154240 -1.483399 1.067448 11 1 0 -0.591640 -2.461607 -0.292318 12 1 0 0.035357 2.493872 -0.410794 13 1 0 -0.405964 -1.129351 -1.528126 14 1 0 0.068227 0.982258 -1.516537 15 1 0 -1.969061 -0.940476 1.118781 16 1 0 -1.657974 1.503169 0.996746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3806923 3.8286602 2.4401343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0694902650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 0.006108 -0.002248 0.025500 Ang= 3.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.117226900880 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0055 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 -0.005944983 -0.001333948 0.008681321 2 6 0.001176250 0.001559452 0.001900300 3 6 -0.012116051 -0.008488226 0.014851465 4 6 0.011113980 0.006394454 -0.015868365 5 6 -0.002650623 -0.004499538 0.012803988 6 1 0.004447039 0.000594611 -0.007677149 7 1 0.000233189 -0.001002814 -0.003133098 8 6 -0.004472323 0.015288666 -0.002165407 9 1 0.000864181 -0.000897186 0.005932280 10 1 -0.000048397 -0.005394391 -0.004176573 11 1 -0.000480942 -0.000298374 -0.004173364 12 1 0.003281145 -0.000500518 0.000581715 13 1 0.007938812 -0.001997827 -0.007286549 14 1 -0.000355410 -0.002539678 -0.000850691 15 1 -0.000118813 0.000746511 0.002099114 16 1 -0.002867053 0.002368805 -0.001518987 ------------------------------------------------------------------- Cartesian Forces: Max 0.015868365 RMS 0.006082837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011472501 RMS 0.003114798 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 10 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33028 -0.00908 0.00884 0.01131 0.01366 Eigenvalues --- 0.01561 0.01861 0.02127 0.02581 0.02773 Eigenvalues --- 0.02969 0.03510 0.03786 0.04154 0.04824 Eigenvalues --- 0.05435 0.06308 0.07113 0.08945 0.08971 Eigenvalues --- 0.09399 0.09975 0.10273 0.10895 0.11308 Eigenvalues --- 0.11966 0.18469 0.29046 0.30985 0.31104 Eigenvalues --- 0.33668 0.34268 0.36152 0.36556 0.37212 Eigenvalues --- 0.40129 0.40235 0.41496 0.42471 0.50192 Eigenvalues --- 0.51445 0.74031 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R16 1 -0.45334 -0.41704 0.28791 -0.26747 -0.24677 R2 R1 R6 D13 D2 1 -0.22227 0.19881 0.19490 -0.17211 0.17192 RFO step: Lambda0=3.329202025D-07 Lambda=-1.11003235D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.08875396 RMS(Int)= 0.00510797 Iteration 2 RMS(Cart)= 0.00538957 RMS(Int)= 0.00143841 Iteration 3 RMS(Cart)= 0.00001848 RMS(Int)= 0.00143834 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60331 0.00547 0.00000 -0.01463 -0.01445 2.58886 R2 2.63971 -0.00228 0.00000 0.02263 0.02307 2.66278 R3 2.08406 0.00009 0.00000 -0.00134 -0.00134 2.08272 R4 2.07281 0.00141 0.00000 0.00344 0.00344 2.07625 R5 2.08466 -0.00155 0.00000 0.00285 0.00235 2.08701 R6 2.64313 -0.01147 0.00000 -0.01699 -0.01675 2.62638 R7 2.07708 0.00061 0.00000 -0.00306 -0.00306 2.07402 R8 2.07831 0.00185 0.00000 -0.00040 -0.00017 2.07815 R9 2.08145 -0.00021 0.00000 -0.00149 -0.00149 2.07996 R10 2.07456 0.00213 0.00000 0.00250 0.00250 2.07706 R11 2.06882 0.00210 0.00000 0.00412 0.00412 2.07294 R12 2.59773 0.00596 0.00000 0.00723 0.00680 2.60454 R13 4.51309 0.00261 0.00000 -0.02152 -0.02092 4.49217 R14 2.08053 0.00088 0.00000 -0.00070 -0.00070 2.07983 R15 2.08241 0.00012 0.00000 -0.00416 -0.00416 2.07825 R16 4.72389 -0.00488 0.00000 -0.17950 -0.18023 4.54366 A1 2.13370 -0.00371 0.00000 -0.00305 -0.00388 2.12982 A2 2.05260 0.00552 0.00000 0.01232 0.01244 2.06504 A3 2.09176 -0.00201 0.00000 -0.01240 -0.01222 2.07955 A4 2.07041 0.00390 0.00000 0.00182 0.00247 2.07288 A5 2.11250 -0.00058 0.00000 0.02366 0.02240 2.13490 A6 2.03737 -0.00270 0.00000 -0.03152 -0.03098 2.00639 A7 2.08716 -0.00317 0.00000 0.03161 0.02923 2.11639 A8 2.05892 0.00457 0.00000 0.02005 0.01704 2.07596 A9 1.96069 0.00155 0.00000 0.02631 0.02277 1.98346 A10 2.09237 0.00464 0.00000 -0.00012 -0.00190 2.09047 A11 2.06029 -0.00098 0.00000 0.00945 0.00849 2.06879 A12 2.09138 -0.00244 0.00000 0.01344 0.01275 2.10413 A13 2.04231 -0.00070 0.00000 -0.02544 -0.02743 2.01488 A14 2.09888 0.00087 0.00000 -0.00658 -0.00956 2.08932 A15 1.20817 0.00401 0.00000 0.02621 0.02844 1.23660 A16 2.11621 -0.00126 0.00000 0.00337 0.00076 2.11697 A17 2.06620 -0.00018 0.00000 -0.02899 -0.02961 2.03659 A18 1.63057 0.00115 0.00000 0.10204 0.10050 1.73106 A19 2.09065 0.00070 0.00000 0.00993 0.00776 2.09841 A20 2.14351 -0.00452 0.00000 -0.02277 -0.02163 2.12188 A21 1.82599 -0.00250 0.00000 -0.10953 -0.11188 1.71411 A22 1.94463 0.00399 0.00000 0.03773 0.03767 1.98230 A23 1.36048 -0.00248 0.00000 -0.04280 -0.04108 1.31940 A24 1.91005 0.00599 0.00000 0.11568 0.11571 2.02575 A25 0.99615 -0.00040 0.00000 0.08468 0.08438 1.08053 A26 1.10524 0.00239 0.00000 -0.00986 -0.00892 1.09632 D1 -2.98961 0.00121 0.00000 0.03687 0.03723 -2.95238 D2 0.53768 -0.00004 0.00000 0.06159 0.06194 0.59961 D3 0.04312 -0.00096 0.00000 0.00297 0.00276 0.04588 D4 -2.71278 -0.00222 0.00000 0.02770 0.02747 -2.68531 D5 0.06689 -0.00387 0.00000 -0.01941 -0.01951 0.04738 D6 2.91117 0.00021 0.00000 0.06713 0.06656 2.97773 D7 -2.96347 -0.00210 0.00000 0.01372 0.01374 -2.94973 D8 -0.11919 0.00198 0.00000 0.10025 0.09981 -0.01938 D9 -1.73370 0.00308 0.00000 -0.03212 -0.03155 -1.76524 D10 1.78662 0.00047 0.00000 -0.01460 -0.01424 1.77238 D11 2.92124 0.00065 0.00000 0.05243 0.05097 2.97221 D12 0.08227 -0.00378 0.00000 -0.03492 -0.03608 0.04619 D13 -0.86995 0.00607 0.00000 0.18901 0.18873 -0.68122 D14 2.57426 0.00164 0.00000 0.10166 0.10168 2.67594 D15 1.87048 0.00130 0.00000 -0.08701 -0.08946 1.78103 D16 -1.87601 0.00454 0.00000 0.04224 0.04078 -1.83523 D17 0.17849 -0.00578 0.00000 -0.09756 -0.09704 0.08145 D18 2.80394 -0.00422 0.00000 -0.02927 -0.02841 2.77552 D19 -1.29287 -0.00165 0.00000 0.01066 0.01183 -1.28104 D20 -2.71389 -0.00051 0.00000 0.04209 0.04163 -2.67226 D21 -0.08844 0.00106 0.00000 0.11037 0.11025 0.02181 D22 2.09794 0.00362 0.00000 0.15030 0.15049 2.24844 D23 1.36326 -0.00054 0.00000 -0.00397 -0.00557 1.35769 D24 -2.29447 0.00103 0.00000 0.06431 0.06305 -2.23142 D25 -0.10810 0.00359 0.00000 0.10424 0.10330 -0.00480 D26 -2.04907 -0.00177 0.00000 -0.16175 -0.16070 -2.20977 D27 -0.12368 -0.00079 0.00000 -0.17378 -0.17424 -0.29792 D28 2.11976 -0.00161 0.00000 -0.10892 -0.11244 2.00731 D29 -1.95452 0.00091 0.00000 -0.13329 -0.12768 -2.08220 D30 2.26942 0.00037 0.00000 -0.14710 -0.14918 2.12024 D31 0.37221 -0.00250 0.00000 -0.16220 -0.16341 0.20880 Item Value Threshold Converged? Maximum Force 0.011473 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.277386 0.001800 NO RMS Displacement 0.089503 0.001200 NO Predicted change in Energy=-6.670134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161502 0.633200 0.317582 2 6 0 1.182123 0.365853 0.318411 3 6 0 0.220613 3.024047 0.317871 4 6 0 -0.661411 1.950328 0.345507 5 6 0 1.735649 1.322607 -1.484337 6 1 0 2.787015 1.137336 -1.222799 7 1 0 1.245512 0.526696 -2.058439 8 6 0 1.250442 2.612621 -1.490620 9 1 0 1.928539 3.460575 -1.310420 10 1 0 0.345666 2.884808 -2.053441 11 1 0 -0.137872 4.052194 0.180149 12 1 0 1.517128 -0.660604 0.115168 13 1 0 1.159016 2.956716 0.887276 14 1 0 1.908799 0.993870 0.863598 15 1 0 -1.739067 2.107146 0.185722 16 1 0 -0.860868 -0.203124 0.155905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369965 0.000000 3 C 2.421191 2.826747 0.000000 4 C 1.409084 2.431031 1.389821 0.000000 5 C 2.705805 2.114632 2.904856 3.080303 0.000000 6 H 3.364621 2.355035 3.538328 3.874555 1.099134 7 H 2.763423 2.383129 3.596391 3.382609 1.096951 8 C 3.030064 2.885347 2.121428 2.732247 1.378261 9 H 3.874624 3.575965 2.399771 3.425023 2.153685 10 H 3.308884 3.559561 2.378686 2.764491 2.167119 11 H 3.421837 3.917985 1.097526 2.172389 3.705569 12 H 2.129013 1.098704 3.911355 3.408233 2.557204 13 H 2.732590 2.652680 1.099708 2.149485 2.937238 14 H 2.171258 1.104397 2.696184 2.790915 2.377152 15 H 2.163011 3.403390 2.167606 1.100666 3.934241 16 H 1.102129 2.126959 3.407413 2.170964 3.429307 6 7 8 9 10 6 H 0.000000 7 H 1.856719 0.000000 8 C 2.146917 2.161834 0.000000 9 H 2.478325 3.103820 1.100596 0.000000 10 H 3.115094 2.523973 1.099760 1.840944 0.000000 11 H 4.361149 4.399336 2.606003 2.615695 2.566227 12 H 2.575918 2.491590 3.655637 4.380145 4.318001 13 H 3.226909 3.819649 2.404402 2.382416 3.051971 14 H 2.268237 3.032574 2.931916 3.288066 3.811581 15 H 4.838376 4.054848 3.464504 4.185874 3.156695 16 H 4.123676 3.142100 3.885498 4.832554 3.984000 11 12 13 14 15 11 H 0.000000 12 H 4.995369 0.000000 13 H 1.839026 3.716100 0.000000 14 H 3.742901 1.857644 2.101309 0.000000 15 H 2.519339 4.274134 3.100457 3.873735 0.000000 16 H 4.316368 2.421944 3.820919 3.099142 2.471734 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 -1.168029 0.815119 0.287487 2 6 0 -0.243048 1.436455 -0.509479 3 6 0 -0.512711 -1.377394 -0.503467 4 6 0 -1.337595 -0.583722 0.284729 5 6 0 1.524752 0.553617 0.243614 6 1 0 2.076240 1.033343 -0.577252 7 1 0 1.432563 1.148701 1.160499 8 6 0 1.384556 -0.817360 0.262821 9 1 0 1.886324 -1.436371 -0.496367 10 1 0 1.155870 -1.359866 1.191726 11 1 0 -0.514528 -2.470812 -0.408615 12 1 0 -0.027729 2.500295 -0.339088 13 1 0 -0.231663 -1.022094 -1.505530 14 1 0 0.012379 1.064960 -1.517666 15 1 0 -1.981233 -1.036811 1.054084 16 1 0 -1.695774 1.418362 1.043974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775778 3.8508392 2.4469810 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1538065468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.003460 0.001919 -0.013315 Ang= -1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113055979207 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 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 -0.016222124 0.011293088 0.004346829 2 6 0.011312041 -0.002308323 0.002684323 3 6 -0.007062162 -0.007814623 0.008478806 4 6 0.010812632 -0.003830724 -0.006341595 5 6 0.000717113 -0.000318331 0.002614066 6 1 0.002202084 0.000169256 -0.002534379 7 1 -0.001109005 0.000001119 -0.001672444 8 6 -0.002103028 0.006095274 -0.000736431 9 1 0.000816280 -0.000548706 0.001942166 10 1 -0.000023508 -0.002562557 -0.001643621 11 1 -0.001545237 -0.000716534 -0.002920292 12 1 0.002208260 -0.000923691 0.000768498 13 1 0.003812192 0.000227996 -0.002595903 14 1 -0.002037076 -0.000860532 -0.001685607 15 1 0.000670532 0.000230213 0.000239232 16 1 -0.002448995 0.001867073 -0.000943649 ------------------------------------------------------------------- Cartesian Forces: Max 0.016222124 RMS 0.004657787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013005255 RMS 0.002868180 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 9 10 11 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.33165 -0.00520 0.01044 0.01247 0.01509 Eigenvalues --- 0.01631 0.01820 0.01907 0.02495 0.02775 Eigenvalues --- 0.03036 0.03650 0.03894 0.04197 0.05076 Eigenvalues --- 0.05409 0.06466 0.07095 0.09092 0.09232 Eigenvalues --- 0.09547 0.10021 0.10470 0.10972 0.11360 Eigenvalues --- 0.12169 0.18818 0.29118 0.30988 0.31108 Eigenvalues --- 0.33718 0.34301 0.36218 0.36786 0.37324 Eigenvalues --- 0.40190 0.40278 0.41600 0.42519 0.51754 Eigenvalues --- 0.55792 0.74842 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R16 1 0.44649 0.43952 -0.28638 0.27159 0.23087 R2 R1 R6 D2 D13 1 0.21634 -0.21107 -0.18293 -0.17867 0.17393 RFO step: Lambda0=2.875157093D-07 Lambda=-5.20544513D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12509972 RMS(Int)= 0.00883735 Iteration 2 RMS(Cart)= 0.00952286 RMS(Int)= 0.00211372 Iteration 3 RMS(Cart)= 0.00006860 RMS(Int)= 0.00211279 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00211279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58886 0.01301 0.00000 0.05306 0.05528 2.64414 R2 2.66278 -0.01176 0.00000 -0.02947 -0.02775 2.63503 R3 2.08272 0.00028 0.00000 0.00089 0.00089 2.08361 R4 2.07625 0.00139 0.00000 0.00282 0.00282 2.07907 R5 2.08701 -0.00255 0.00000 -0.02218 -0.02101 2.06600 R6 2.62638 -0.00871 0.00000 -0.02576 -0.02612 2.60026 R7 2.07402 0.00020 0.00000 0.00120 0.00120 2.07522 R8 2.07815 0.00157 0.00000 0.00850 0.00622 2.08437 R9 2.07996 -0.00066 0.00000 0.00119 0.00119 2.08115 R10 2.07706 0.00147 0.00000 -0.00001 -0.00001 2.07705 R11 2.07294 0.00137 0.00000 -0.00090 -0.00090 2.07204 R12 2.60454 0.00147 0.00000 0.00659 0.00459 2.60913 R13 4.49217 0.00280 0.00000 0.00299 0.00163 4.49380 R14 2.07983 0.00040 0.00000 0.00213 0.00213 2.08195 R15 2.07825 0.00023 0.00000 0.00488 0.00488 2.08313 R16 4.54366 -0.00098 0.00000 -0.10026 -0.09931 4.44435 A1 2.12982 -0.00197 0.00000 -0.01116 -0.01074 2.11908 A2 2.06504 0.00393 0.00000 0.02118 0.02082 2.08586 A3 2.07955 -0.00210 0.00000 -0.01439 -0.01506 2.06448 A4 2.07288 0.00319 0.00000 0.01355 0.01375 2.08662 A5 2.13490 -0.00175 0.00000 0.00300 0.00299 2.13789 A6 2.00639 -0.00099 0.00000 -0.00571 -0.00641 1.99999 A7 2.11639 -0.00367 0.00000 -0.05864 -0.05809 2.05830 A8 2.07596 0.00262 0.00000 0.07975 0.07291 2.14886 A9 1.98346 0.00195 0.00000 0.02574 0.02679 2.01025 A10 2.09047 0.00409 0.00000 0.04353 0.04105 2.13152 A11 2.06879 -0.00160 0.00000 -0.02847 -0.02759 2.04119 A12 2.10413 -0.00209 0.00000 -0.02407 -0.02350 2.08063 A13 2.01488 0.00033 0.00000 0.02904 0.02771 2.04259 A14 2.08932 0.00089 0.00000 -0.01076 -0.00984 2.07948 A15 1.23660 0.00213 0.00000 -0.03660 -0.03262 1.20398 A16 2.11697 -0.00175 0.00000 -0.00860 -0.00775 2.10923 A17 2.03659 0.00074 0.00000 -0.06044 -0.05728 1.97931 A18 1.73106 -0.00048 0.00000 0.06520 0.05828 1.78935 A19 2.09841 0.00039 0.00000 -0.00069 0.00212 2.10053 A20 2.12188 -0.00246 0.00000 0.00904 0.00758 2.12946 A21 1.71411 -0.00062 0.00000 -0.04835 -0.05320 1.66091 A22 1.98230 0.00202 0.00000 -0.01662 -0.01739 1.96491 A23 1.31940 -0.00090 0.00000 0.06875 0.07029 1.38969 A24 2.02575 0.00236 0.00000 0.00789 0.01092 2.03667 A25 1.08053 0.00069 0.00000 0.01088 0.00779 1.08831 A26 1.09632 0.00348 0.00000 0.03130 0.03225 1.12857 D1 -2.95238 0.00018 0.00000 -0.01650 -0.01502 -2.96741 D2 0.59961 -0.00090 0.00000 -0.04606 -0.04442 0.55519 D3 0.04588 -0.00110 0.00000 -0.05299 -0.05225 -0.00637 D4 -2.68531 -0.00219 0.00000 -0.08255 -0.08165 -2.76696 D5 0.04738 -0.00244 0.00000 -0.00223 -0.00111 0.04627 D6 2.97773 -0.00062 0.00000 -0.05272 -0.05221 2.92552 D7 -2.94973 -0.00162 0.00000 0.03173 0.03282 -2.91691 D8 -0.01938 0.00019 0.00000 -0.01877 -0.01828 -0.03765 D9 -1.76524 0.00231 0.00000 0.06554 0.06749 -1.69775 D10 1.77238 0.00034 0.00000 0.03291 0.03516 1.80754 D11 2.97221 0.00012 0.00000 0.03633 0.03667 3.00888 D12 0.04619 -0.00181 0.00000 0.08817 0.08914 0.13534 D13 -0.68122 0.00272 0.00000 0.14847 0.14800 -0.53322 D14 2.67594 0.00079 0.00000 0.20031 0.20048 2.87642 D15 1.78103 0.00227 0.00000 -0.11529 -0.11992 1.66111 D16 -1.83523 0.00307 0.00000 -0.03680 -0.03573 -1.87096 D17 0.08145 -0.00181 0.00000 0.22707 0.22735 0.30880 D18 2.77552 -0.00145 0.00000 0.20116 0.20312 2.97864 D19 -1.28104 -0.00044 0.00000 0.17483 0.17636 -1.10469 D20 -2.67226 -0.00029 0.00000 0.19176 0.18997 -2.48229 D21 0.02181 0.00008 0.00000 0.16585 0.16574 0.18755 D22 2.24844 0.00109 0.00000 0.13952 0.13898 2.38741 D23 1.35769 0.00037 0.00000 0.22066 0.22057 1.57826 D24 -2.23142 0.00074 0.00000 0.19474 0.19634 -2.03508 D25 -0.00480 0.00175 0.00000 0.16841 0.16957 0.16477 D26 -2.20977 -0.00084 0.00000 -0.16990 -0.17174 -2.38151 D27 -0.29792 0.00027 0.00000 -0.14046 -0.14000 -0.43792 D28 2.00731 -0.00192 0.00000 -0.13861 -0.14221 1.86510 D29 -2.08220 0.00148 0.00000 -0.12859 -0.12347 -2.20566 D30 2.12024 0.00097 0.00000 -0.13970 -0.13625 1.98399 D31 0.20880 -0.00067 0.00000 -0.14976 -0.14770 0.06110 Item Value Threshold Converged? Maximum Force 0.013005 0.000450 NO RMS Force 0.002868 0.000300 NO Maximum Displacement 0.347297 0.001800 NO RMS Displacement 0.126351 0.001200 NO Predicted change in Energy=-2.941470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186060 0.653455 0.284272 2 6 0 1.169148 0.308972 0.334761 3 6 0 0.296060 3.028213 0.365042 4 6 0 -0.599696 1.984430 0.326208 5 6 0 1.778804 1.349160 -1.446057 6 1 0 2.824311 1.290809 -1.112001 7 1 0 1.394991 0.505466 -2.031826 8 6 0 1.151558 2.578660 -1.480661 9 1 0 1.744757 3.506907 -1.464326 10 1 0 0.161977 2.716855 -1.946272 11 1 0 -0.098442 4.048494 0.268354 12 1 0 1.472955 -0.729383 0.134872 13 1 0 1.289986 2.952185 0.837206 14 1 0 1.905302 0.900334 0.885789 15 1 0 -1.651934 2.188330 0.073084 16 1 0 -0.933935 -0.118620 0.038689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399217 0.000000 3 C 2.424549 2.856129 0.000000 4 C 1.394398 2.436399 1.375998 0.000000 5 C 2.709010 2.150577 2.880596 3.033439 0.000000 6 H 3.379074 2.407632 3.404745 3.778013 1.099129 7 H 2.808191 2.385446 3.649231 3.424388 1.096476 8 C 2.934387 2.906467 2.083409 2.585493 1.380690 9 H 3.863656 3.714138 2.382112 3.319700 2.158093 10 H 3.058444 3.466325 2.336043 2.506145 2.175991 11 H 3.396207 3.949078 1.098159 2.124844 3.708054 12 H 2.164924 1.100198 3.944311 3.420128 2.629300 13 H 2.787222 2.693256 1.103000 2.183705 2.832300 14 H 2.190107 1.093280 2.718218 2.786290 2.378014 15 H 2.132892 3.399848 2.141337 1.101296 3.844731 16 H 1.102600 2.166437 3.394400 2.148767 3.423127 6 7 8 9 10 6 H 0.000000 7 H 1.872378 0.000000 8 C 2.143029 2.158976 0.000000 9 H 2.490112 3.074580 1.101723 0.000000 10 H 3.133311 2.533355 1.102344 1.833479 0.000000 11 H 4.248846 4.480426 2.604220 2.587060 2.597239 12 H 2.731672 2.495097 3.695455 4.536238 4.233956 13 H 2.985588 3.772110 2.351848 2.410723 3.012563 14 H 2.233432 2.988113 2.997498 3.513266 3.789394 15 H 4.716645 4.067730 3.228939 3.954717 2.765395 16 H 4.175523 3.178114 3.732696 4.751724 3.630566 11 12 13 14 15 11 H 0.000000 12 H 5.031423 0.000000 13 H 1.858284 3.752425 0.000000 14 H 3.782477 1.845746 2.142678 0.000000 15 H 2.431394 4.275722 3.134047 3.869542 0.000000 16 H 4.256246 2.485035 3.874699 3.133226 2.416345 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 -1.127728 0.828765 0.331063 2 6 0 -0.213613 1.495980 -0.491753 3 6 0 -0.540893 -1.339951 -0.580384 4 6 0 -1.296126 -0.553551 0.259002 5 6 0 1.555008 0.479892 0.189811 6 1 0 2.087146 0.820845 -0.709446 7 1 0 1.565628 1.148581 1.058720 8 6 0 1.269661 -0.863319 0.333570 9 1 0 1.804943 -1.613838 -0.269744 10 1 0 0.876496 -1.279581 1.275541 11 1 0 -0.639959 -2.430017 -0.491521 12 1 0 0.016304 2.554769 -0.300597 13 1 0 -0.141395 -0.982078 -1.544197 14 1 0 0.025790 1.153652 -1.502079 15 1 0 -1.869858 -1.029433 1.069693 16 1 0 -1.602941 1.370202 1.165775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2955660 3.9773101 2.5087988 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5549005883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.004991 0.001125 0.018214 Ang= -2.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.116016047760 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0054 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 0.022141102 -0.009512287 0.003604370 2 6 -0.023954075 0.002557843 -0.004554056 3 6 0.004337146 0.003327631 0.004521167 4 6 -0.004965940 -0.007006552 -0.001390895 5 6 -0.002129944 0.000544407 0.005647189 6 1 0.001990592 -0.000640390 -0.004997625 7 1 -0.000180179 -0.001155643 0.000334079 8 6 0.000142962 0.008689907 -0.007832481 9 1 0.001372150 -0.000722534 0.004352960 10 1 0.002786761 -0.003941966 -0.006423936 11 1 0.002726570 0.002516816 -0.002044030 12 1 -0.000611950 0.001454357 -0.000542837 13 1 -0.003097696 -0.000350967 0.001629395 14 1 0.000525512 0.002801244 0.002973912 15 1 -0.002450972 0.001460127 0.003685839 16 1 0.001367964 -0.000021993 0.001036950 ------------------------------------------------------------------- Cartesian Forces: Max 0.023954075 RMS 0.005926457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022230263 RMS 0.004327118 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32572 -0.00334 0.01130 0.01426 0.01593 Eigenvalues --- 0.01610 0.01900 0.02239 0.02495 0.02780 Eigenvalues --- 0.03026 0.03656 0.03917 0.04261 0.05161 Eigenvalues --- 0.05943 0.06518 0.07220 0.09061 0.09210 Eigenvalues --- 0.09665 0.10154 0.10537 0.11000 0.11453 Eigenvalues --- 0.12309 0.18965 0.29073 0.30991 0.31107 Eigenvalues --- 0.33730 0.34304 0.36205 0.36932 0.37310 Eigenvalues --- 0.40192 0.40291 0.41706 0.42526 0.51784 Eigenvalues --- 0.56609 0.74725 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R2 1 0.44129 0.43996 -0.28657 0.28054 0.21531 R16 R1 D2 R6 D13 1 0.21344 -0.20763 -0.18866 -0.18038 0.17757 RFO step: Lambda0=8.684039183D-04 Lambda=-8.61201191D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.11718212 RMS(Int)= 0.00720808 Iteration 2 RMS(Cart)= 0.00866070 RMS(Int)= 0.00234562 Iteration 3 RMS(Cart)= 0.00005600 RMS(Int)= 0.00234533 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00234533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64414 -0.02223 0.00000 -0.05871 -0.06003 2.58410 R2 2.63503 0.00393 0.00000 -0.00441 -0.00404 2.63099 R3 2.08361 -0.00114 0.00000 -0.00092 -0.00092 2.08270 R4 2.07907 -0.00144 0.00000 0.00028 0.00028 2.07935 R5 2.06600 0.00379 0.00000 0.01172 0.01009 2.07609 R6 2.60026 0.01008 0.00000 0.02414 0.02584 2.62610 R7 2.07522 0.00154 0.00000 0.00025 0.00025 2.07547 R8 2.08437 -0.00414 0.00000 -0.00385 -0.00243 2.08194 R9 2.08115 0.00176 0.00000 -0.00012 -0.00012 2.08103 R10 2.07705 0.00041 0.00000 0.00261 0.00261 2.07966 R11 2.07204 0.00077 0.00000 0.00341 0.00341 2.07545 R12 2.60913 -0.00085 0.00000 0.01853 0.01867 2.62779 R13 4.49380 0.00183 0.00000 -0.03121 -0.03116 4.46263 R14 2.08195 0.00019 0.00000 -0.00222 -0.00222 2.07974 R15 2.08313 -0.00028 0.00000 -0.00257 -0.00257 2.08056 R16 4.44435 0.00605 0.00000 0.04396 0.04347 4.48782 A1 2.11908 0.00119 0.00000 -0.00441 -0.00670 2.11238 A2 2.08586 -0.00139 0.00000 0.00897 0.01015 2.09601 A3 2.06448 0.00046 0.00000 -0.00513 -0.00409 2.06039 A4 2.08662 -0.00009 0.00000 0.01105 0.01178 2.09841 A5 2.13789 -0.00377 0.00000 -0.01784 -0.02307 2.11483 A6 1.99999 0.00246 0.00000 -0.02360 -0.02328 1.97671 A7 2.05830 0.00470 0.00000 0.04233 0.04128 2.09959 A8 2.14886 -0.00525 0.00000 -0.05016 -0.04756 2.10131 A9 2.01025 -0.00004 0.00000 0.00322 0.00193 2.01218 A10 2.13152 -0.00091 0.00000 -0.02998 -0.02942 2.10211 A11 2.04119 0.00190 0.00000 0.02329 0.02271 2.06391 A12 2.08063 -0.00047 0.00000 0.01515 0.01456 2.09518 A13 2.04259 -0.00123 0.00000 -0.02257 -0.02334 2.01925 A14 2.07948 0.00078 0.00000 -0.00118 0.00031 2.07979 A15 1.20398 0.00057 0.00000 -0.03140 -0.03163 1.17234 A16 2.10923 -0.00017 0.00000 0.01010 0.00872 2.11795 A17 1.97931 0.00010 0.00000 -0.03841 -0.03814 1.94118 A18 1.78935 0.00108 0.00000 0.09094 0.08914 1.87849 A19 2.10053 0.00119 0.00000 0.00112 0.00068 2.10121 A20 2.12946 -0.00435 0.00000 -0.06455 -0.05931 2.07015 A21 1.66091 -0.00463 0.00000 -0.15168 -0.15099 1.50992 A22 1.96491 0.00284 0.00000 0.05347 0.04807 2.01298 A23 1.38969 0.00052 0.00000 0.02994 0.03019 1.41988 A24 2.03667 0.00648 0.00000 0.17416 0.16662 2.20330 A25 1.08831 0.01126 0.00000 0.00899 0.00933 1.09764 A26 1.12857 0.01048 0.00000 0.00851 0.00811 1.13668 D1 -2.96741 -0.00261 0.00000 -0.00178 -0.00129 -2.96869 D2 0.55519 0.00118 0.00000 0.09786 0.09855 0.65374 D3 -0.00637 -0.00092 0.00000 -0.00603 -0.00582 -0.01219 D4 -2.76696 0.00287 0.00000 0.09362 0.09401 -2.67295 D5 0.04627 0.00058 0.00000 0.02132 0.02173 0.06799 D6 2.92552 0.00280 0.00000 0.06048 0.06042 2.98594 D7 -2.91691 -0.00090 0.00000 0.02410 0.02473 -2.89218 D8 -0.03765 0.00132 0.00000 0.06326 0.06343 0.02577 D9 -1.69775 -0.00875 0.00000 -0.09949 -0.09665 -1.79440 D10 1.80754 -0.00470 0.00000 -0.01131 -0.01034 1.79720 D11 3.00888 0.00168 0.00000 -0.01324 -0.01389 2.99499 D12 0.13534 -0.00093 0.00000 -0.05421 -0.05429 0.08105 D13 -0.53322 0.00009 0.00000 -0.02479 -0.02529 -0.55851 D14 2.87642 -0.00252 0.00000 -0.06577 -0.06570 2.81073 D15 1.66111 0.00575 0.00000 0.04802 0.04689 1.70800 D16 -1.87096 0.00523 0.00000 0.04540 0.04506 -1.82590 D17 0.30880 -0.00355 0.00000 0.03330 0.03323 0.34202 D18 2.97864 -0.00360 0.00000 0.02230 0.02062 2.99926 D19 -1.10469 -0.00147 0.00000 0.08635 0.08787 -1.01682 D20 -2.48229 -0.00129 0.00000 0.08232 0.08200 -2.40029 D21 0.18755 -0.00134 0.00000 0.07132 0.06939 0.25694 D22 2.38741 0.00078 0.00000 0.13537 0.13664 2.52405 D23 1.57826 -0.00230 0.00000 0.04406 0.04151 1.61977 D24 -2.03508 -0.00235 0.00000 0.03306 0.02890 -2.00618 D25 0.16477 -0.00022 0.00000 0.09711 0.09615 0.26092 D26 -2.38151 0.00077 0.00000 -0.15964 -0.16173 -2.54324 D27 -0.43792 -0.00045 0.00000 -0.18537 -0.18635 -0.62427 D28 1.86510 0.00025 0.00000 -0.12768 -0.13049 1.73461 D29 -2.20566 0.00408 0.00000 -0.12452 -0.11898 -2.32464 D30 1.98399 0.00213 0.00000 -0.14978 -0.14536 1.83864 D31 0.06110 -0.00123 0.00000 -0.22185 -0.23242 -0.17132 Item Value Threshold Converged? Maximum Force 0.022230 0.000450 NO RMS Force 0.004327 0.000300 NO Maximum Displacement 0.423437 0.001800 NO RMS Displacement 0.119132 0.001200 NO Predicted change in Energy=-4.797542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222423 0.653188 0.304739 2 6 0 1.100610 0.308262 0.281888 3 6 0 0.332739 3.002345 0.363098 4 6 0 -0.615238 1.986454 0.385306 5 6 0 1.833692 1.404545 -1.409867 6 1 0 2.839535 1.440904 -0.964805 7 1 0 1.619064 0.524107 -2.030337 8 6 0 1.114429 2.585594 -1.556385 9 1 0 1.630889 3.557341 -1.542719 10 1 0 0.170959 2.561424 -2.123350 11 1 0 0.018371 4.051992 0.287923 12 1 0 1.399597 -0.726210 0.055531 13 1 0 1.333448 2.840507 0.794568 14 1 0 1.840342 0.851311 0.885929 15 1 0 -1.681938 2.224666 0.250693 16 1 0 -0.994294 -0.102162 0.084922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367448 0.000000 3 C 2.414570 2.802553 0.000000 4 C 1.392262 2.402324 1.389672 0.000000 5 C 2.780651 2.145059 2.819438 3.091686 0.000000 6 H 3.407026 2.420945 3.238124 3.749117 1.100510 7 H 2.976628 2.379447 3.677612 3.600819 1.098281 8 C 2.997524 2.926718 2.114034 2.668499 1.390569 9 H 3.909217 3.763894 2.371783 3.351128 2.166405 10 H 3.113154 3.424347 2.530417 2.691106 2.147581 11 H 3.407365 3.897024 1.098289 2.162728 3.631371 12 H 2.143780 1.100347 3.890360 3.395122 2.622203 13 H 2.728559 2.594093 1.101715 2.166629 2.678015 14 H 2.152216 1.098622 2.678277 2.751191 2.361523 15 H 2.145378 3.378779 2.162485 1.101232 3.973626 16 H 1.102115 2.143797 3.387678 2.143882 3.535826 6 7 8 9 10 6 H 0.000000 7 H 1.861566 0.000000 8 C 2.153200 2.174630 0.000000 9 H 2.504818 3.072202 1.100550 0.000000 10 H 3.117545 2.501263 1.100986 1.860210 0.000000 11 H 4.043028 4.514701 2.598681 2.489206 2.838893 12 H 2.794797 2.441783 3.694271 4.577850 4.131054 13 H 2.706026 3.664338 2.374854 2.462769 3.153333 14 H 2.184313 2.942896 3.082140 3.642088 3.842797 15 H 4.747149 4.357936 3.348951 3.995895 3.030299 16 H 4.263944 3.419967 3.790071 4.788817 3.650886 11 12 13 14 15 11 H 0.000000 12 H 4.979258 0.000000 13 H 1.858443 3.643079 0.000000 14 H 3.731160 1.836406 2.054798 0.000000 15 H 2.496309 4.271019 3.125317 3.833547 0.000000 16 H 4.280619 2.474068 3.818545 3.096108 2.431967 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 -1.310534 0.570047 0.332526 2 6 0 -0.527997 1.399282 -0.422404 3 6 0 -0.231747 -1.382421 -0.591723 4 6 0 -1.199752 -0.813807 0.227321 5 6 0 1.453566 0.768308 0.103483 6 1 0 1.830757 1.097581 -0.876532 7 1 0 1.450181 1.531445 0.893313 8 6 0 1.453040 -0.588424 0.408377 9 1 0 2.096548 -1.284858 -0.150271 10 1 0 1.203631 -0.897959 1.435096 11 1 0 -0.054080 -2.466018 -0.569566 12 1 0 -0.506864 2.480049 -0.216836 13 1 0 0.087948 -0.871844 -1.514155 14 1 0 -0.273072 1.150308 -1.461633 15 1 0 -1.739798 -1.436982 0.957194 16 1 0 -1.914707 0.980368 1.157916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4261846 3.8228577 2.4762274 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3166945866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994571 -0.000039 -0.000360 -0.104064 Ang= -11.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.115820959590 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0054 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 -0.013399533 -0.001452626 -0.002100122 2 6 0.016759894 -0.009547146 0.002901113 3 6 -0.005895669 -0.005397906 -0.002034726 4 6 0.001659191 0.012262200 -0.003523537 5 6 -0.004014610 0.005624190 0.001928400 6 1 0.001522990 0.000429356 -0.004134446 7 1 -0.002280161 0.000056134 0.001513787 8 6 0.005577596 -0.007917097 0.000427458 9 1 -0.001073888 -0.000363040 0.003510585 10 1 0.000425804 0.001641878 0.001188367 11 1 0.000045739 -0.000531872 -0.001012094 12 1 -0.000186507 0.000469545 -0.002108726 13 1 -0.000547890 0.002316969 0.000551288 14 1 0.001781533 0.002030054 0.000617809 15 1 -0.000073507 0.001235360 0.001904890 16 1 -0.000300981 -0.000855999 0.000369954 ------------------------------------------------------------------- Cartesian Forces: Max 0.016759894 RMS 0.004601412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017258814 RMS 0.003069193 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.32848 -0.00082 0.01123 0.01423 0.01578 Eigenvalues --- 0.01624 0.01935 0.02137 0.02469 0.02782 Eigenvalues --- 0.03049 0.03667 0.03911 0.04268 0.05273 Eigenvalues --- 0.06270 0.06544 0.07741 0.09099 0.09201 Eigenvalues --- 0.09591 0.10310 0.10434 0.11014 0.11599 Eigenvalues --- 0.12969 0.18970 0.29205 0.31004 0.31103 Eigenvalues --- 0.33744 0.34293 0.36211 0.36844 0.37715 Eigenvalues --- 0.40203 0.40282 0.41658 0.42716 0.51903 Eigenvalues --- 0.58011 0.74392 Eigenvectors required to have negative eigenvalues: A25 A26 R12 R13 R2 1 -0.44839 -0.43175 0.28411 -0.28158 -0.21318 R1 R16 D2 D13 R6 1 0.20955 -0.20753 0.19830 -0.17742 0.17573 RFO step: Lambda0=3.973202777D-05 Lambda=-5.07698116D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.14641930 RMS(Int)= 0.02993590 Iteration 2 RMS(Cart)= 0.04238081 RMS(Int)= 0.00397066 Iteration 3 RMS(Cart)= 0.00121901 RMS(Int)= 0.00384108 Iteration 4 RMS(Cart)= 0.00000446 RMS(Int)= 0.00384108 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00384108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58410 0.01726 0.00000 0.01012 0.01036 2.59446 R2 2.63099 0.00880 0.00000 -0.00087 0.00101 2.63201 R3 2.08270 0.00072 0.00000 -0.00083 -0.00083 2.08186 R4 2.07935 -0.00006 0.00000 -0.00314 -0.00314 2.07621 R5 2.07609 0.00182 0.00000 0.00604 0.00493 2.08103 R6 2.62610 -0.00656 0.00000 -0.00983 -0.00813 2.61797 R7 2.07547 -0.00045 0.00000 0.00113 0.00113 2.07660 R8 2.08194 0.00321 0.00000 -0.00019 -0.00037 2.08157 R9 2.08103 0.00011 0.00000 0.00100 0.00100 2.08203 R10 2.07966 -0.00027 0.00000 -0.00053 -0.00053 2.07913 R11 2.07545 -0.00045 0.00000 0.00093 0.00093 2.07638 R12 2.62779 -0.00591 0.00000 0.00417 0.00231 2.63011 R13 4.46263 -0.00016 0.00000 -0.02584 -0.02656 4.43608 R14 2.07974 -0.00078 0.00000 0.00048 0.00048 2.08022 R15 2.08056 -0.00101 0.00000 -0.00156 -0.00156 2.07900 R16 4.48782 -0.00405 0.00000 -0.00073 -0.00057 4.48726 A1 2.11238 0.00006 0.00000 -0.00087 -0.00401 2.10837 A2 2.09601 -0.00044 0.00000 -0.00249 -0.00091 2.09510 A3 2.06039 0.00018 0.00000 0.00408 0.00523 2.06562 A4 2.09841 0.00018 0.00000 0.00063 0.00351 2.10192 A5 2.11483 0.00160 0.00000 -0.00549 -0.00847 2.10635 A6 1.97671 -0.00034 0.00000 0.01547 0.01563 1.99234 A7 2.09959 -0.00076 0.00000 -0.00767 -0.00584 2.09374 A8 2.10131 0.00207 0.00000 0.01311 0.01120 2.11251 A9 2.01218 -0.00132 0.00000 -0.01019 -0.01022 2.00196 A10 2.10211 0.00025 0.00000 0.00884 0.00716 2.10926 A11 2.06391 0.00083 0.00000 -0.00141 -0.00107 2.06284 A12 2.09518 -0.00105 0.00000 -0.00395 -0.00313 2.09205 A13 2.01925 0.00029 0.00000 0.00238 -0.00139 2.01785 A14 2.07979 0.00014 0.00000 0.00649 0.01020 2.08999 A15 1.17234 0.00107 0.00000 0.07200 0.07763 1.24998 A16 2.11795 -0.00087 0.00000 -0.01830 -0.01710 2.10085 A17 1.94118 -0.00018 0.00000 0.09670 0.10132 2.04249 A18 1.87849 0.00064 0.00000 -0.11992 -0.13183 1.74666 A19 2.10121 0.00016 0.00000 -0.01909 -0.01477 2.08644 A20 2.07015 0.00016 0.00000 0.00961 0.01242 2.08257 A21 1.50992 0.00587 0.00000 0.17207 0.16126 1.67118 A22 2.01298 -0.00003 0.00000 0.00998 0.00439 2.01737 A23 1.41988 -0.00240 0.00000 -0.09380 -0.08790 1.33198 A24 2.20330 -0.00446 0.00000 -0.10013 -0.10042 2.10288 A25 1.09764 -0.00271 0.00000 -0.00399 0.00046 1.09810 A26 1.13668 -0.00258 0.00000 -0.01900 -0.01920 1.11748 D1 -2.96869 0.00355 0.00000 -0.01815 -0.01434 -2.98304 D2 0.65374 0.00014 0.00000 -0.04795 -0.04503 0.60871 D3 -0.01219 0.00234 0.00000 -0.01319 -0.01180 -0.02399 D4 -2.67295 -0.00107 0.00000 -0.04300 -0.04248 -2.71543 D5 0.06799 -0.00114 0.00000 -0.06786 -0.06813 -0.00013 D6 2.98594 -0.00110 0.00000 -0.05096 -0.05314 2.93280 D7 -2.89218 0.00012 0.00000 -0.07205 -0.07002 -2.96220 D8 0.02577 0.00015 0.00000 -0.05516 -0.05504 -0.02926 D9 -1.79440 0.00551 0.00000 0.02127 0.02909 -1.76531 D10 1.79720 0.00223 0.00000 -0.00329 0.00281 1.80001 D11 2.99499 -0.00177 0.00000 -0.01204 -0.01495 2.98004 D12 0.08105 -0.00205 0.00000 -0.02960 -0.03048 0.05057 D13 -0.55851 -0.00208 0.00000 -0.02769 -0.03078 -0.58929 D14 2.81073 -0.00236 0.00000 -0.04526 -0.04630 2.76443 D15 1.70800 -0.00149 0.00000 0.04363 0.03902 1.74701 D16 -1.82590 -0.00172 0.00000 0.02894 0.02463 -1.80127 D17 0.34202 -0.00235 0.00000 -0.23875 -0.23900 0.10302 D18 2.99926 -0.00168 0.00000 -0.23472 -0.23305 2.76621 D19 -1.01682 -0.00310 0.00000 -0.23766 -0.23304 -1.24986 D20 -2.40029 -0.00117 0.00000 -0.21224 -0.21566 -2.61595 D21 0.25694 -0.00050 0.00000 -0.20820 -0.20970 0.04724 D22 2.52405 -0.00192 0.00000 -0.21114 -0.20969 2.31435 D23 1.61977 -0.00077 0.00000 -0.21281 -0.21659 1.40318 D24 -2.00618 -0.00011 0.00000 -0.20877 -0.21064 -2.21682 D25 0.26092 -0.00152 0.00000 -0.21171 -0.21063 0.05030 D26 -2.54324 0.00052 0.00000 0.32635 0.31966 -2.22358 D27 -0.62427 0.00118 0.00000 0.31807 0.32042 -0.30385 D28 1.73461 0.00040 0.00000 0.27011 0.26264 1.99725 D29 -2.32464 -0.00156 0.00000 0.21713 0.22540 -2.09925 D30 1.83864 -0.00086 0.00000 0.25835 0.26752 2.10616 D31 -0.17132 0.00174 0.00000 0.33276 0.32502 0.15369 Item Value Threshold Converged? Maximum Force 0.017259 0.000450 NO RMS Force 0.003069 0.000300 NO Maximum Displacement 0.635676 0.001800 NO RMS Displacement 0.176929 0.001200 NO Predicted change in Energy=-5.002476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.179523 0.628300 0.327095 2 6 0 1.165795 0.354669 0.313465 3 6 0 0.247809 3.006367 0.345326 4 6 0 -0.639845 1.942736 0.342854 5 6 0 1.743657 1.336914 -1.464259 6 1 0 2.799339 1.182040 -1.195827 7 1 0 1.282678 0.536888 -2.059872 8 6 0 1.220419 2.626285 -1.493072 9 1 0 1.889761 3.487185 -1.342718 10 1 0 0.313729 2.826729 -2.083057 11 1 0 -0.123157 4.031124 0.204563 12 1 0 1.523340 -0.671518 0.151589 13 1 0 1.218361 2.934934 0.861336 14 1 0 1.875865 0.999064 0.855008 15 1 0 -1.710090 2.121753 0.152051 16 1 0 -0.908357 -0.179200 0.152655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372931 0.000000 3 C 2.416226 2.806282 0.000000 4 C 1.392798 2.404819 1.385369 0.000000 5 C 2.722077 2.111641 2.880839 3.051845 0.000000 6 H 3.391096 2.372966 3.494800 3.843720 1.100230 7 H 2.800714 2.383189 3.599202 3.383134 1.098770 8 C 3.043812 2.902895 2.114271 2.701564 1.391792 9 H 3.904284 3.616590 2.403473 3.409602 2.158654 10 H 3.299276 3.546888 2.435911 2.752416 2.155726 11 H 3.405496 3.897381 1.098889 2.155796 3.678142 12 H 2.149435 1.098682 3.897609 3.398570 2.587142 13 H 2.749555 2.638312 1.101517 2.169380 2.870191 14 H 2.154246 1.101233 2.634313 2.735254 2.347471 15 H 2.145618 3.379253 2.157144 1.101761 3.893173 16 H 1.101674 2.147785 3.394361 2.147298 3.456326 6 7 8 9 10 6 H 0.000000 7 H 1.860928 0.000000 8 C 2.160367 2.165806 0.000000 9 H 2.482459 3.096306 1.100806 0.000000 10 H 3.109733 2.486518 1.100158 1.862306 0.000000 11 H 4.315015 4.394738 2.580840 2.596496 2.621954 12 H 2.622857 2.531546 3.697591 4.434189 4.323718 13 H 3.131141 3.779975 2.374554 2.369306 3.082129 14 H 2.256591 3.010315 2.931030 3.319779 3.796427 15 H 4.799456 4.044881 3.398363 4.130093 3.096537 16 H 4.173534 3.195105 3.887269 4.848504 3.940497 11 12 13 14 15 11 H 0.000000 12 H 4.982831 0.000000 13 H 1.852743 3.688258 0.000000 14 H 3.689520 1.846596 2.044491 0.000000 15 H 2.483307 4.272872 3.120925 3.822781 0.000000 16 H 4.283231 2.481034 3.837055 3.103788 2.436629 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 -1.290636 0.631466 0.295812 2 6 0 -0.458365 1.388089 -0.491454 3 6 0 -0.305959 -1.413755 -0.532217 4 6 0 -1.218617 -0.759367 0.279005 5 6 0 1.427386 0.760223 0.221816 6 1 0 1.909284 1.288008 -0.614679 7 1 0 1.282052 1.351908 1.136192 8 6 0 1.479806 -0.629206 0.283668 9 1 0 2.084996 -1.182780 -0.450550 10 1 0 1.329484 -1.131512 1.250849 11 1 0 -0.154284 -2.496846 -0.425139 12 1 0 -0.414519 2.478849 -0.367263 13 1 0 -0.024091 -1.004395 -1.515230 14 1 0 -0.155344 1.035720 -1.489816 15 1 0 -1.755681 -1.317881 1.062268 16 1 0 -1.903585 1.114229 1.073578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4068330 3.8557597 2.4659008 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3212833017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.003119 -0.000714 0.013278 Ang= 1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112304699879 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0052 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 -0.010826016 -0.001072134 -0.001238829 2 6 0.013387495 -0.003105602 0.001755129 3 6 -0.000061559 -0.000391535 -0.002772737 4 6 -0.001118420 0.005292496 -0.002467404 5 6 -0.003075786 0.004721902 0.003004276 6 1 0.000652487 0.000564376 -0.002379644 7 1 -0.000247227 0.000443310 -0.000478661 8 6 0.001998666 -0.006947956 0.001566849 9 1 -0.001297079 -0.000273606 0.001313982 10 1 0.000454061 0.000601506 0.000756273 11 1 0.000174227 -0.000227987 -0.000791665 12 1 -0.000017956 -0.000255655 -0.001461604 13 1 -0.000612967 0.000697533 0.000185014 14 1 0.001016132 -0.000311054 0.001047244 15 1 -0.000228534 0.000900889 0.001784624 16 1 -0.000197524 -0.000636484 0.000177154 ------------------------------------------------------------------- Cartesian Forces: Max 0.013387495 RMS 0.003137851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013115637 RMS 0.002179697 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 16 18 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 --- -0.33026 0.00406 0.01077 0.01296 0.01528 Eigenvalues --- 0.01694 0.02056 0.02132 0.02507 0.02807 Eigenvalues --- 0.03128 0.03666 0.03915 0.04324 0.05350 Eigenvalues --- 0.06322 0.06644 0.07697 0.09109 0.09222 Eigenvalues --- 0.09639 0.10403 0.10625 0.11127 0.11557 Eigenvalues --- 0.12838 0.18973 0.29410 0.31028 0.31110 Eigenvalues --- 0.33962 0.34387 0.36339 0.36856 0.38332 Eigenvalues --- 0.40215 0.40287 0.41669 0.43635 0.52140 Eigenvalues --- 0.58306 0.75134 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R2 1 -0.45079 -0.43908 0.28402 -0.27554 -0.21279 R16 R1 D2 R6 D13 1 -0.20895 0.20145 0.19242 0.18717 -0.18548 RFO step: Lambda0=8.890139066D-05 Lambda=-1.64503913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03066294 RMS(Int)= 0.00060780 Iteration 2 RMS(Cart)= 0.00068326 RMS(Int)= 0.00021969 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00021969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59446 0.01312 0.00000 0.02753 0.02753 2.62199 R2 2.63201 0.00517 0.00000 0.01610 0.01613 2.64814 R3 2.08186 0.00057 0.00000 -0.00018 -0.00018 2.08168 R4 2.07621 0.00045 0.00000 0.00039 0.00039 2.07660 R5 2.08103 0.00026 0.00000 -0.00117 -0.00122 2.07981 R6 2.61797 -0.00126 0.00000 -0.00548 -0.00544 2.61253 R7 2.07660 -0.00017 0.00000 -0.00106 -0.00106 2.07554 R8 2.08157 0.00144 0.00000 -0.00215 -0.00213 2.07944 R9 2.08203 0.00006 0.00000 -0.00052 -0.00052 2.08150 R10 2.07913 -0.00003 0.00000 0.00018 0.00018 2.07932 R11 2.07638 0.00004 0.00000 0.00265 0.00265 2.07903 R12 2.63011 -0.00523 0.00000 -0.02603 -0.02607 2.60404 R13 4.43608 0.00011 0.00000 0.05480 0.05482 4.49089 R14 2.08022 -0.00082 0.00000 -0.00124 -0.00124 2.07898 R15 2.07900 -0.00067 0.00000 -0.00089 -0.00089 2.07811 R16 4.48726 -0.00352 0.00000 -0.05850 -0.05852 4.42874 A1 2.10837 -0.00064 0.00000 0.00357 0.00361 2.11199 A2 2.09510 0.00010 0.00000 -0.00798 -0.00800 2.08709 A3 2.06562 0.00039 0.00000 0.00499 0.00496 2.07059 A4 2.10192 0.00015 0.00000 -0.00820 -0.00833 2.09359 A5 2.10635 0.00088 0.00000 0.01077 0.01055 2.11690 A6 1.99234 -0.00032 0.00000 0.00893 0.00885 2.00118 A7 2.09374 -0.00043 0.00000 0.00612 0.00589 2.09963 A8 2.11251 0.00150 0.00000 0.00314 0.00306 2.11557 A9 2.00196 -0.00112 0.00000 0.00375 0.00349 2.00546 A10 2.10926 -0.00035 0.00000 -0.00114 -0.00128 2.10799 A11 2.06284 0.00086 0.00000 0.01202 0.01177 2.07461 A12 2.09205 -0.00054 0.00000 -0.00370 -0.00399 2.08806 A13 2.01785 0.00027 0.00000 -0.00952 -0.01001 2.00785 A14 2.08999 -0.00008 0.00000 0.00294 0.00285 2.09284 A15 1.24998 0.00050 0.00000 0.04409 0.04402 1.29399 A16 2.10085 -0.00079 0.00000 -0.00862 -0.00877 2.09208 A17 2.04249 0.00035 0.00000 0.01386 0.01391 2.05641 A18 1.74666 0.00072 0.00000 -0.01399 -0.01408 1.73258 A19 2.08644 -0.00021 0.00000 0.01156 0.01150 2.09793 A20 2.08257 0.00051 0.00000 0.01574 0.01570 2.09827 A21 1.67118 0.00353 0.00000 0.03055 0.03042 1.70160 A22 2.01737 -0.00029 0.00000 -0.00848 -0.00944 2.00793 A23 1.33198 -0.00157 0.00000 -0.04140 -0.04151 1.29047 A24 2.10288 -0.00255 0.00000 -0.03464 -0.03481 2.06807 A25 1.09810 -0.00302 0.00000 0.02534 0.02522 1.12332 A26 1.11748 -0.00257 0.00000 -0.01243 -0.01234 1.10514 D1 -2.98304 0.00263 0.00000 0.02962 0.02958 -2.95345 D2 0.60871 0.00089 0.00000 -0.00224 -0.00217 0.60653 D3 -0.02399 0.00167 0.00000 0.03383 0.03379 0.00980 D4 -2.71543 -0.00008 0.00000 0.00197 0.00203 -2.71340 D5 -0.00013 -0.00029 0.00000 0.00902 0.00898 0.00885 D6 2.93280 -0.00052 0.00000 0.04746 0.04759 2.98039 D7 -2.96220 0.00068 0.00000 0.00622 0.00614 -2.95606 D8 -0.02926 0.00046 0.00000 0.04466 0.04475 0.01548 D9 -1.76531 0.00368 0.00000 0.01354 0.01362 -1.75169 D10 1.80001 0.00195 0.00000 -0.01222 -0.01235 1.78766 D11 2.98004 -0.00152 0.00000 -0.01724 -0.01737 2.96267 D12 0.05057 -0.00146 0.00000 -0.05818 -0.05814 -0.00757 D13 -0.58929 -0.00192 0.00000 0.01895 0.01891 -0.57037 D14 2.76443 -0.00186 0.00000 -0.02199 -0.02186 2.74257 D15 1.74701 -0.00102 0.00000 -0.01486 -0.01492 1.73210 D16 -1.80127 -0.00128 0.00000 0.02010 0.02009 -1.78118 D17 0.10302 -0.00133 0.00000 -0.09799 -0.09801 0.00501 D18 2.76621 -0.00137 0.00000 -0.05673 -0.05675 2.70946 D19 -1.24986 -0.00149 0.00000 -0.06719 -0.06705 -1.31691 D20 -2.61595 0.00021 0.00000 -0.05475 -0.05483 -2.67079 D21 0.04724 0.00017 0.00000 -0.01350 -0.01357 0.03367 D22 2.31435 0.00005 0.00000 -0.02395 -0.02388 2.29048 D23 1.40318 -0.00036 0.00000 -0.05473 -0.05488 1.34829 D24 -2.21682 -0.00040 0.00000 -0.01347 -0.01362 -2.23044 D25 0.05030 -0.00052 0.00000 -0.02393 -0.02392 0.02637 D26 -2.22358 -0.00039 0.00000 0.02890 0.02856 -2.19502 D27 -0.30385 0.00007 0.00000 0.03436 0.03464 -0.26921 D28 1.99725 -0.00012 0.00000 0.02081 0.02075 2.01800 D29 -2.09925 -0.00236 0.00000 0.02060 0.02072 -2.07853 D30 2.10616 -0.00140 0.00000 0.01467 0.01546 2.12162 D31 0.15369 -0.00028 0.00000 0.04583 0.04491 0.19860 Item Value Threshold Converged? Maximum Force 0.013116 0.000450 NO RMS Force 0.002180 0.000300 NO Maximum Displacement 0.118613 0.001800 NO RMS Displacement 0.030614 0.001200 NO Predicted change in Energy=-8.268632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178147 0.627033 0.327283 2 6 0 1.182634 0.356173 0.334960 3 6 0 0.227062 3.013150 0.332933 4 6 0 -0.651733 1.945912 0.331498 5 6 0 1.737304 1.330181 -1.468867 6 1 0 2.803227 1.156067 -1.258594 7 1 0 1.246731 0.547699 -2.066731 8 6 0 1.240119 2.615310 -1.480080 9 1 0 1.906656 3.468323 -1.284068 10 1 0 0.336395 2.854153 -2.059348 11 1 0 -0.141321 4.034537 0.167433 12 1 0 1.539405 -0.667233 0.153537 13 1 0 1.201837 2.948503 0.839384 14 1 0 1.890432 0.999444 0.879498 15 1 0 -1.726471 2.125513 0.170406 16 1 0 -0.894346 -0.190496 0.147894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387497 0.000000 3 C 2.420286 2.823588 0.000000 4 C 1.401337 2.427382 1.382491 0.000000 5 C 2.718368 2.123709 2.891315 3.054168 0.000000 6 H 3.418109 2.409474 3.552230 3.884456 1.100328 7 H 2.787091 2.410168 3.588393 3.363134 1.100173 8 C 3.038303 2.898512 2.114610 2.703519 1.377997 9 H 3.875020 3.582029 2.375480 3.387203 2.152785 10 H 3.304667 3.562125 2.400050 2.741796 2.152605 11 H 3.411451 3.912964 1.098330 2.156338 3.676990 12 H 2.157614 1.098890 3.911477 3.414862 2.580896 13 H 2.748787 2.641020 1.100390 2.167685 2.869445 14 H 2.173166 1.100590 2.668435 2.767437 2.376479 15 H 2.160408 3.408890 2.151885 1.101485 3.913759 16 H 1.101578 2.155850 3.399286 2.157964 3.442667 6 7 8 9 10 6 H 0.000000 7 H 1.856307 0.000000 8 C 2.149826 2.149236 0.000000 9 H 2.480124 3.094851 1.100147 0.000000 10 H 3.099995 2.479616 1.099689 1.855797 0.000000 11 H 4.357695 4.367633 2.576215 2.573259 2.565165 12 H 2.629787 2.547805 3.678772 4.393678 4.329464 13 H 3.190421 3.769798 2.343586 2.296961 3.026638 14 H 2.330056 3.049375 2.932837 3.282780 3.806809 15 H 4.847683 4.041560 3.429965 4.137420 3.123801 16 H 4.178934 3.167603 3.883141 4.825254 3.956833 11 12 13 14 15 11 H 0.000000 12 H 4.993163 0.000000 13 H 1.853392 3.695658 0.000000 14 H 3.721136 1.851500 2.067512 0.000000 15 H 2.481347 4.297169 3.114455 3.853937 0.000000 16 H 4.291659 2.480011 3.837376 3.115476 2.461064 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 -1.246959 0.712743 0.294862 2 6 0 -0.366728 1.422133 -0.509569 3 6 0 -0.398471 -1.401245 -0.523007 4 6 0 -1.265720 -0.688425 0.283869 5 6 0 1.470531 0.667728 0.242424 6 1 0 2.031236 1.189948 -0.547271 7 1 0 1.344865 1.234595 1.176904 8 6 0 1.437653 -0.709681 0.265640 9 1 0 1.974251 -1.289077 -0.500314 10 1 0 1.254707 -1.243165 1.209695 11 1 0 -0.300217 -2.488894 -0.405992 12 1 0 -0.239399 2.503712 -0.362823 13 1 0 -0.075200 -1.009121 -1.499015 14 1 0 -0.086628 1.058331 -1.509813 15 1 0 -1.864468 -1.218176 1.041585 16 1 0 -1.820982 1.242319 1.071728 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793404 3.8550528 2.4576531 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2090142321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999498 -0.001369 0.001085 0.031641 Ang= -3.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111859104399 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0052 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 0.005240387 0.002166046 -0.000138580 2 6 -0.006716165 0.001143161 -0.000499897 3 6 -0.000957623 -0.001358479 0.000040466 4 6 0.002813124 -0.002619691 0.000682664 5 6 0.001950037 -0.004600957 -0.001407286 6 1 -0.000177243 -0.000415108 0.000867280 7 1 -0.000278344 -0.000442905 0.000970747 8 6 -0.001585626 0.005298294 -0.001046612 9 1 0.000519110 0.000219546 -0.000190471 10 1 -0.000020102 -0.000119682 -0.000435151 11 1 -0.000302497 0.000015843 0.000052519 12 1 -0.000267497 0.000170598 -0.000153882 13 1 -0.000284177 0.000678063 0.001623169 14 1 -0.000169733 0.000100451 -0.000423233 15 1 0.000172409 -0.000648547 -0.000063719 16 1 0.000063939 0.000413368 0.000121986 ------------------------------------------------------------------- Cartesian Forces: Max 0.006716165 RMS 0.001839738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006908948 RMS 0.001259622 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 16 18 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 --- -0.32795 -0.00130 0.01043 0.01215 0.01563 Eigenvalues --- 0.01718 0.02116 0.02219 0.02520 0.02839 Eigenvalues --- 0.03164 0.03644 0.03953 0.04340 0.05397 Eigenvalues --- 0.06290 0.06681 0.07749 0.09184 0.09238 Eigenvalues --- 0.09675 0.10355 0.10684 0.11194 0.11571 Eigenvalues --- 0.13152 0.19016 0.29525 0.31045 0.31111 Eigenvalues --- 0.34096 0.34546 0.36399 0.36909 0.38825 Eigenvalues --- 0.40238 0.40296 0.41683 0.44797 0.52659 Eigenvalues --- 0.59799 0.75386 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R16 1 -0.44772 -0.43906 0.28289 -0.27736 -0.21302 R2 R1 D2 D13 R6 1 -0.21063 0.20470 0.18870 -0.18797 0.18497 RFO step: Lambda0=7.608737906D-08 Lambda=-1.57458173D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12162249 RMS(Int)= 0.00838284 Iteration 2 RMS(Cart)= 0.00985480 RMS(Int)= 0.00174407 Iteration 3 RMS(Cart)= 0.00006695 RMS(Int)= 0.00174288 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00174288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62199 -0.00691 0.00000 -0.03009 -0.02991 2.59208 R2 2.64814 -0.00392 0.00000 -0.02260 -0.02181 2.62633 R3 2.08168 -0.00037 0.00000 0.00084 0.00084 2.08252 R4 2.07660 -0.00022 0.00000 0.00109 0.00109 2.07769 R5 2.07981 0.00010 0.00000 0.00341 0.00283 2.08264 R6 2.61253 -0.00119 0.00000 -0.01978 -0.01913 2.59340 R7 2.07554 0.00011 0.00000 -0.00096 -0.00096 2.07458 R8 2.07944 -0.00040 0.00000 -0.00957 -0.00955 2.06989 R9 2.08150 -0.00026 0.00000 0.00085 0.00085 2.08235 R10 2.07932 0.00006 0.00000 -0.00037 -0.00037 2.07895 R11 2.07903 -0.00009 0.00000 -0.00032 -0.00032 2.07870 R12 2.60404 0.00516 0.00000 0.04492 0.04409 2.64813 R13 4.49089 -0.00082 0.00000 -0.01946 -0.01935 4.47154 R14 2.07898 0.00045 0.00000 -0.00043 -0.00043 2.07855 R15 2.07811 0.00022 0.00000 -0.00374 -0.00374 2.07437 R16 4.42874 0.00194 0.00000 -0.09811 -0.09841 4.33032 A1 2.11199 0.00124 0.00000 0.00759 0.00663 2.11861 A2 2.08709 -0.00036 0.00000 0.00248 0.00269 2.08979 A3 2.07059 -0.00083 0.00000 -0.01478 -0.01468 2.05590 A4 2.09359 -0.00026 0.00000 -0.00583 -0.00492 2.08867 A5 2.11690 -0.00038 0.00000 -0.00891 -0.00939 2.10751 A6 2.00118 0.00049 0.00000 0.01004 0.00972 2.01090 A7 2.09963 0.00014 0.00000 0.00740 0.00748 2.10711 A8 2.11557 -0.00083 0.00000 -0.00053 -0.00120 2.11437 A9 2.00546 0.00064 0.00000 0.01207 0.01118 2.01663 A10 2.10799 0.00136 0.00000 0.01197 0.01148 2.11946 A11 2.07461 -0.00130 0.00000 -0.01595 -0.01627 2.05833 A12 2.08806 -0.00006 0.00000 0.00983 0.00982 2.09788 A13 2.00785 -0.00020 0.00000 -0.01146 -0.01407 1.99378 A14 2.09284 0.00037 0.00000 0.00103 0.00277 2.09561 A15 1.29399 -0.00036 0.00000 0.07707 0.07933 1.37332 A16 2.09208 0.00027 0.00000 -0.00887 -0.00809 2.08399 A17 2.05641 -0.00049 0.00000 0.05980 0.06133 2.11774 A18 1.73258 -0.00009 0.00000 -0.07909 -0.08447 1.64811 A19 2.09793 0.00059 0.00000 -0.00782 -0.00688 2.09105 A20 2.09827 -0.00065 0.00000 0.00633 0.00732 2.10559 A21 1.70160 -0.00104 0.00000 0.06895 0.06288 1.76448 A22 2.00793 0.00010 0.00000 0.01582 0.01394 2.02187 A23 1.29047 0.00066 0.00000 -0.06393 -0.06148 1.22899 A24 2.06807 0.00080 0.00000 -0.05287 -0.05018 2.01789 A25 1.12332 0.00004 0.00000 0.08155 0.08431 1.20763 A26 1.10514 -0.00031 0.00000 -0.04506 -0.04431 1.06082 D1 -2.95345 -0.00034 0.00000 -0.02153 -0.01950 -2.97296 D2 0.60653 -0.00005 0.00000 -0.01078 -0.00926 0.59728 D3 0.00980 -0.00009 0.00000 -0.05384 -0.05333 -0.04353 D4 -2.71340 0.00020 0.00000 -0.04309 -0.04309 -2.75648 D5 0.00885 0.00025 0.00000 -0.02088 -0.02110 -0.01225 D6 2.98039 0.00023 0.00000 0.01939 0.01776 2.99815 D7 -2.95606 -0.00004 0.00000 0.00943 0.01041 -2.94565 D8 0.01548 -0.00006 0.00000 0.04970 0.04927 0.06475 D9 -1.75169 -0.00107 0.00000 -0.00322 0.00017 -1.75152 D10 1.78766 -0.00065 0.00000 0.01028 0.01303 1.80069 D11 2.96267 0.00000 0.00000 -0.00869 -0.01048 2.95219 D12 -0.00757 0.00014 0.00000 -0.04678 -0.04771 -0.05528 D13 -0.57037 -0.00002 0.00000 0.05079 0.04881 -0.52157 D14 2.74257 0.00012 0.00000 0.01269 0.01158 2.75415 D15 1.73210 -0.00017 0.00000 -0.02935 -0.03220 1.69990 D16 -1.78118 -0.00027 0.00000 0.02632 0.02358 -1.75760 D17 0.00501 0.00049 0.00000 -0.22789 -0.22786 -0.22285 D18 2.70946 0.00059 0.00000 -0.18645 -0.18491 2.52456 D19 -1.31691 0.00033 0.00000 -0.19312 -0.19159 -1.50850 D20 -2.67079 -0.00052 0.00000 -0.17816 -0.17956 -2.85034 D21 0.03367 -0.00042 0.00000 -0.13671 -0.13661 -0.10294 D22 2.29048 -0.00068 0.00000 -0.14338 -0.14329 2.14719 D23 1.34829 0.00004 0.00000 -0.18261 -0.18391 1.16439 D24 -2.23044 0.00014 0.00000 -0.14117 -0.14096 -2.37140 D25 0.02637 -0.00012 0.00000 -0.14784 -0.14764 -0.12127 D26 -2.19502 0.00016 0.00000 0.19741 0.19339 -2.00163 D27 -0.26921 -0.00018 0.00000 0.21324 0.21553 -0.05368 D28 2.01800 -0.00024 0.00000 0.17540 0.17260 2.19060 D29 -2.07853 0.00183 0.00000 0.17708 0.17933 -1.89920 D30 2.12162 0.00096 0.00000 0.20219 0.20466 2.32628 D31 0.19860 0.00063 0.00000 0.20864 0.20725 0.40585 Item Value Threshold Converged? Maximum Force 0.006909 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.400157 0.001800 NO RMS Displacement 0.122592 0.001200 NO Predicted change in Energy=-9.977726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131259 0.627238 0.336228 2 6 0 1.223204 0.410716 0.341101 3 6 0 0.152882 3.019629 0.323047 4 6 0 -0.658703 1.912958 0.320262 5 6 0 1.664224 1.279379 -1.480597 6 1 0 2.717162 0.972855 -1.393108 7 1 0 1.034977 0.576842 -2.046721 8 6 0 1.323886 2.638453 -1.452054 9 1 0 2.069431 3.382258 -1.134661 10 1 0 0.496720 3.021022 -2.063941 11 1 0 -0.260337 4.018783 0.132905 12 1 0 1.612239 -0.606952 0.193346 13 1 0 1.137165 2.999104 0.803179 14 1 0 1.902378 1.101277 0.866879 15 1 0 -1.745829 2.023203 0.177914 16 1 0 -0.818355 -0.212496 0.143359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371669 0.000000 3 C 2.409241 2.819991 0.000000 4 C 1.389794 2.408058 1.372370 0.000000 5 C 2.636266 2.065831 2.926732 3.006743 0.000000 6 H 3.350158 2.356988 3.702702 3.900756 1.100131 7 H 2.653506 2.400983 3.515836 3.202556 1.100002 8 C 3.059474 2.861530 2.160447 2.756466 1.401330 9 H 3.820561 3.424038 2.435071 3.423209 2.169324 10 H 3.447516 3.622942 2.411625 2.871799 2.176391 11 H 3.400084 3.906711 1.097821 2.151347 3.716404 12 H 2.140894 1.099467 3.911347 3.394589 2.522505 13 H 2.729961 2.630717 1.095336 2.153616 2.907039 14 H 2.154526 1.102086 2.652653 2.741670 2.366238 15 H 2.140237 3.382588 2.149193 1.101934 3.864245 16 H 1.102023 2.143702 3.379678 2.138771 3.320561 6 7 8 9 10 6 H 0.000000 7 H 1.847642 0.000000 8 C 2.172305 2.165026 0.000000 9 H 2.508301 3.126069 1.099919 0.000000 10 H 3.094409 2.502805 1.097710 1.862115 0.000000 11 H 4.524587 4.274993 2.631952 2.727583 2.528793 12 H 2.496694 2.598557 3.650088 4.229235 4.416098 13 H 3.380200 3.741620 2.291508 2.184296 2.937861 14 H 2.405807 3.084879 2.841657 3.039234 3.775050 15 H 4.846609 3.843675 3.529656 4.257475 3.324241 16 H 4.033072 2.975625 3.906718 4.784862 4.130040 11 12 13 14 15 11 H 0.000000 12 H 4.990753 0.000000 13 H 1.855269 3.687985 0.000000 14 H 3.705118 1.858998 2.047281 0.000000 15 H 2.488182 4.265510 3.107248 3.825446 0.000000 16 H 4.267928 2.462902 3.817564 3.106746 2.420692 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 -1.126524 0.867505 0.257118 2 6 0 -0.163047 1.412192 -0.553132 3 6 0 -0.608216 -1.371108 -0.467043 4 6 0 -1.341170 -0.504787 0.304750 5 6 0 1.485978 0.518773 0.312996 6 1 0 2.161706 1.083084 -0.346726 7 1 0 1.313740 0.989478 1.292167 8 6 0 1.388155 -0.873926 0.192383 9 1 0 1.816973 -1.378127 -0.686092 10 1 0 1.237744 -1.503094 1.079226 11 1 0 -0.658819 -2.454431 -0.296565 12 1 0 0.093046 2.476840 -0.454302 13 1 0 -0.209001 -1.064186 -1.439764 14 1 0 0.071256 0.961755 -1.531296 15 1 0 -2.030059 -0.893185 1.072107 16 1 0 -1.607645 1.489973 1.028811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4010426 3.8877089 2.4715363 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4679204895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998160 0.005166 0.000366 0.060407 Ang= 6.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.113937628842 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0053 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 -0.013541443 -0.006376931 -0.001442490 2 6 0.015297331 -0.002515243 -0.001726267 3 6 0.006060307 0.006684585 -0.005842180 4 6 -0.010915293 0.001762631 0.002753213 5 6 -0.002838013 0.017290189 -0.002434540 6 1 0.000440318 0.001276008 0.002304789 7 1 -0.000332616 0.000930392 -0.001471064 8 6 0.002536320 -0.017870206 0.002063580 9 1 0.000330276 -0.000728524 -0.002698971 10 1 -0.000457097 -0.000985895 0.000973947 11 1 0.000098883 0.000070229 0.000288710 12 1 0.001070139 -0.000254504 0.000640457 13 1 0.001778031 0.002267050 0.006038755 14 1 0.001254013 -0.001332896 0.000251006 15 1 -0.000423904 0.001121254 -0.001234777 16 1 -0.000357252 -0.001338141 0.001535834 ------------------------------------------------------------------- Cartesian Forces: Max 0.017870206 RMS 0.005468159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017645896 RMS 0.003686282 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 13 14 15 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 --- -0.32527 0.00239 0.00913 0.01500 0.01683 Eigenvalues --- 0.01756 0.02226 0.02273 0.02540 0.02846 Eigenvalues --- 0.03232 0.03661 0.03996 0.04373 0.05467 Eigenvalues --- 0.06196 0.06773 0.07758 0.09205 0.09289 Eigenvalues --- 0.09729 0.10397 0.10746 0.11126 0.11597 Eigenvalues --- 0.13212 0.19082 0.29819 0.31076 0.31115 Eigenvalues --- 0.34151 0.34733 0.36423 0.36960 0.39468 Eigenvalues --- 0.40246 0.40302 0.41719 0.47539 0.53019 Eigenvalues --- 0.59999 0.75561 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R1 1 -0.46486 -0.42635 -0.27325 0.27209 0.20858 R2 D2 R16 R6 D13 1 -0.20556 0.20499 -0.20478 0.19194 -0.18169 RFO step: Lambda0=4.174986384D-08 Lambda=-3.64841231D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05030720 RMS(Int)= 0.00141115 Iteration 2 RMS(Cart)= 0.00175905 RMS(Int)= 0.00034082 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00034082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59208 0.01765 0.00000 0.02449 0.02441 2.61648 R2 2.62633 0.01038 0.00000 0.01658 0.01663 2.64296 R3 2.08252 0.00097 0.00000 -0.00075 -0.00075 2.08177 R4 2.07769 0.00053 0.00000 -0.00140 -0.00140 2.07629 R5 2.08264 0.00124 0.00000 -0.00163 -0.00176 2.08088 R6 2.59340 0.01007 0.00000 0.01943 0.01956 2.61297 R7 2.07458 -0.00002 0.00000 0.00148 0.00148 2.07606 R8 2.06989 0.00353 0.00000 0.00978 0.00987 2.07976 R9 2.08235 0.00069 0.00000 -0.00050 -0.00050 2.08185 R10 2.07895 0.00025 0.00000 0.00058 0.00058 2.07953 R11 2.07870 0.00035 0.00000 0.00026 0.00026 2.07897 R12 2.64813 -0.01751 0.00000 -0.03909 -0.03914 2.60899 R13 4.47154 0.00032 0.00000 0.00167 0.00168 4.47322 R14 2.07855 -0.00105 0.00000 0.00071 0.00071 2.07925 R15 2.07437 -0.00054 0.00000 0.00347 0.00347 2.07784 R16 4.33032 0.00141 0.00000 0.12314 0.12313 4.45345 A1 2.11861 -0.00284 0.00000 -0.00657 -0.00690 2.11171 A2 2.08979 0.00069 0.00000 -0.00081 -0.00076 2.08903 A3 2.05590 0.00200 0.00000 0.01075 0.01084 2.06674 A4 2.08867 0.00113 0.00000 0.00602 0.00612 2.09479 A5 2.10751 0.00074 0.00000 0.00708 0.00707 2.11458 A6 2.01090 -0.00187 0.00000 -0.00773 -0.00783 2.00307 A7 2.10711 -0.00075 0.00000 -0.01107 -0.01165 2.09546 A8 2.11437 0.00179 0.00000 0.00504 0.00429 2.11866 A9 2.01663 -0.00153 0.00000 -0.01298 -0.01369 2.00294 A10 2.11946 -0.00173 0.00000 -0.00517 -0.00532 2.11414 A11 2.05833 0.00170 0.00000 0.00940 0.00924 2.06757 A12 2.09788 -0.00013 0.00000 -0.00751 -0.00757 2.09031 A13 1.99378 0.00162 0.00000 0.01378 0.01273 2.00650 A14 2.09561 -0.00071 0.00000 0.00253 0.00255 2.09816 A15 1.37332 -0.00121 0.00000 -0.04707 -0.04693 1.32639 A16 2.08399 -0.00129 0.00000 0.00727 0.00716 2.09115 A17 2.11774 -0.00062 0.00000 -0.03482 -0.03463 2.08311 A18 1.64811 0.00239 0.00000 0.02895 0.02846 1.67657 A19 2.09105 -0.00074 0.00000 0.00085 0.00065 2.09170 A20 2.10559 -0.00067 0.00000 -0.00838 -0.00846 2.09713 A21 1.76448 0.00469 0.00000 -0.00404 -0.00460 1.75988 A22 2.02187 0.00066 0.00000 -0.00638 -0.00679 2.01508 A23 1.22899 -0.00114 0.00000 0.03163 0.03174 1.26073 A24 2.01789 -0.00216 0.00000 0.01275 0.01313 2.03102 A25 1.20763 -0.00088 0.00000 -0.08230 -0.08123 1.12640 A26 1.06082 0.00338 0.00000 0.03690 0.03634 1.09717 D1 -2.97296 0.00091 0.00000 0.00333 0.00370 -2.96926 D2 0.59728 0.00136 0.00000 -0.00919 -0.00915 0.58813 D3 -0.04353 0.00029 0.00000 0.02333 0.02340 -0.02014 D4 -2.75648 0.00073 0.00000 0.01082 0.01055 -2.74593 D5 -0.01225 -0.00104 0.00000 0.00048 0.00028 -0.01197 D6 2.99815 -0.00238 0.00000 -0.02853 -0.02892 2.96923 D7 -2.94565 -0.00029 0.00000 -0.01785 -0.01785 -2.96349 D8 0.06475 -0.00163 0.00000 -0.04686 -0.04705 0.01770 D9 -1.75152 0.00218 0.00000 0.01386 0.01456 -1.73696 D10 1.80069 0.00194 0.00000 -0.00114 -0.00069 1.80001 D11 2.95219 -0.00111 0.00000 -0.00650 -0.00667 2.94552 D12 -0.05528 0.00013 0.00000 0.02190 0.02166 -0.03361 D13 -0.52157 -0.00315 0.00000 -0.07687 -0.07715 -0.59872 D14 2.75415 -0.00190 0.00000 -0.04847 -0.04882 2.70534 D15 1.69990 0.00065 0.00000 0.04779 0.04765 1.74754 D16 -1.75760 -0.00118 0.00000 -0.01901 -0.01921 -1.77680 D17 -0.22285 0.00183 0.00000 0.12481 0.12487 -0.09798 D18 2.52456 -0.00022 0.00000 0.08283 0.08309 2.60765 D19 -1.50850 0.00064 0.00000 0.09050 0.09071 -1.41779 D20 -2.85034 0.00219 0.00000 0.06962 0.06944 -2.78090 D21 -0.10294 0.00015 0.00000 0.02764 0.02766 -0.07528 D22 2.14719 0.00101 0.00000 0.03530 0.03528 2.18247 D23 1.16439 0.00182 0.00000 0.08696 0.08686 1.25124 D24 -2.37140 -0.00022 0.00000 0.04498 0.04508 -2.32632 D25 -0.12127 0.00063 0.00000 0.05265 0.05270 -0.06857 D26 -2.00163 -0.00094 0.00000 -0.06759 -0.06852 -2.07016 D27 -0.05368 0.00024 0.00000 -0.07946 -0.07871 -0.13238 D28 2.19060 0.00019 0.00000 -0.06597 -0.06633 2.12427 D29 -1.89920 -0.00274 0.00000 -0.06502 -0.06479 -1.96400 D30 2.32628 -0.00051 0.00000 -0.06819 -0.06803 2.25825 D31 0.40585 -0.00126 0.00000 -0.07044 -0.07055 0.33530 Item Value Threshold Converged? Maximum Force 0.017646 0.000450 NO RMS Force 0.003686 0.000300 NO Maximum Displacement 0.143106 0.001800 NO RMS Displacement 0.050461 0.001200 NO Predicted change in Energy=-2.056430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153846 0.618523 0.336539 2 6 0 1.210015 0.379894 0.339946 3 6 0 0.190852 3.016153 0.323989 4 6 0 -0.656578 1.923551 0.321628 5 6 0 1.691090 1.308825 -1.488622 6 1 0 2.750562 1.048583 -1.344534 7 1 0 1.105196 0.571855 -2.057755 8 6 0 1.289745 2.629483 -1.458695 9 1 0 2.013877 3.416094 -1.198851 10 1 0 0.428920 2.958923 -2.058236 11 1 0 -0.206559 4.021258 0.127129 12 1 0 1.590073 -0.639812 0.188453 13 1 0 1.149148 2.997177 0.864860 14 1 0 1.906054 1.059783 0.855530 15 1 0 -1.735599 2.068650 0.153303 16 1 0 -0.853170 -0.214673 0.162452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384584 0.000000 3 C 2.422313 2.826448 0.000000 4 C 1.398592 2.422268 1.382722 0.000000 5 C 2.685427 2.106658 2.907101 3.027613 0.000000 6 H 3.383274 2.378635 3.634201 3.892335 1.100440 7 H 2.705551 2.407657 3.533174 3.254596 1.100141 8 C 3.057904 2.881339 2.129563 2.730579 1.380619 9 H 3.857830 3.497514 2.408820 3.416266 2.151451 10 H 3.398828 3.607323 2.394775 2.813193 2.154149 11 H 3.409580 3.912992 1.098602 2.154233 3.683615 12 H 2.155595 1.098723 3.916920 3.411159 2.572930 13 H 2.763134 2.670095 1.100561 2.169889 2.946712 14 H 2.169620 1.101156 2.655530 2.756489 2.367125 15 H 2.153691 3.400496 2.153627 1.101669 3.874977 16 H 1.101625 2.154471 3.399163 2.153135 3.394164 6 7 8 9 10 6 H 0.000000 7 H 1.855582 0.000000 8 C 2.155519 2.150991 0.000000 9 H 2.483755 3.106946 1.100293 0.000000 10 H 3.090112 2.481016 1.099545 1.860010 0.000000 11 H 4.443777 4.288683 2.586659 2.656084 2.511615 12 H 2.558801 2.597825 3.673088 4.307504 4.398497 13 H 3.353053 3.798131 2.356666 2.276434 3.010761 14 H 2.356608 3.060503 2.863465 3.127989 3.778716 15 H 4.838356 3.898626 3.473582 4.207433 3.220036 16 H 4.105327 3.063191 3.912725 4.822404 4.080064 11 12 13 14 15 11 H 0.000000 12 H 4.995720 0.000000 13 H 1.852278 3.725537 0.000000 14 H 3.709992 1.852959 2.080022 0.000000 15 H 2.480187 4.289183 3.112916 3.843511 0.000000 16 H 4.285145 2.480091 3.849498 3.117356 2.447924 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 -1.234124 0.736358 0.274092 2 6 0 -0.336106 1.409287 -0.536959 3 6 0 -0.427936 -1.415322 -0.492677 4 6 0 -1.273601 -0.661435 0.300056 5 6 0 1.450174 0.660463 0.291580 6 1 0 2.034975 1.256187 -0.425419 7 1 0 1.252655 1.155188 1.254152 8 6 0 1.455113 -0.718109 0.216591 9 1 0 1.969683 -1.219317 -0.616867 10 1 0 1.332843 -1.321308 1.127744 11 1 0 -0.340431 -2.498195 -0.329411 12 1 0 -0.204130 2.494677 -0.428773 13 1 0 -0.125763 -1.074317 -1.494496 14 1 0 -0.038521 1.003758 -1.516518 15 1 0 -1.882459 -1.155208 1.074107 16 1 0 -1.799974 1.291079 1.039385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783990 3.8627369 2.4601731 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2404264720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998442 -0.002658 -0.000352 -0.055735 Ang= -6.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111942481785 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 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 0.001822397 0.001132558 -0.000550487 2 6 -0.002668226 0.000685752 0.000027567 3 6 -0.000417166 -0.001192859 -0.000746443 4 6 0.001508572 -0.000036347 0.001060525 5 6 0.001289820 -0.003079182 -0.001034730 6 1 -0.000037000 0.000089323 0.001137266 7 1 0.000331789 0.000079557 -0.000720266 8 6 -0.001127516 0.002575081 0.000306446 9 1 -0.000054159 0.000214092 -0.000898371 10 1 -0.000354462 0.000019688 0.000656249 11 1 -0.000110176 0.000012038 0.000133689 12 1 -0.000074589 0.000032559 -0.000361689 13 1 -0.000290687 -0.000012556 0.000578500 14 1 -0.000065153 -0.000493374 0.000258465 15 1 0.000178049 0.000045665 -0.000558338 16 1 0.000068507 -0.000071995 0.000711619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079182 RMS 0.000950644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002964082 RMS 0.000585319 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 9 10 11 13 15 16 18 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 --- -0.32404 0.00032 0.01122 0.01561 0.01657 Eigenvalues --- 0.01768 0.02245 0.02321 0.02572 0.02852 Eigenvalues --- 0.03229 0.03678 0.03989 0.04369 0.05473 Eigenvalues --- 0.06228 0.06802 0.07730 0.09188 0.09283 Eigenvalues --- 0.09694 0.10395 0.10794 0.11124 0.11566 Eigenvalues --- 0.13136 0.19061 0.29861 0.31089 0.31119 Eigenvalues --- 0.34150 0.34778 0.36484 0.36890 0.39603 Eigenvalues --- 0.40241 0.40300 0.41692 0.48750 0.52978 Eigenvalues --- 0.60209 0.75748 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.46017 -0.42344 -0.27773 0.27155 -0.20993 R1 R2 D2 R6 D13 1 0.20709 -0.20675 0.20110 0.19453 -0.18234 RFO step: Lambda0=9.033244314D-08 Lambda=-1.60543136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13269132 RMS(Int)= 0.01456059 Iteration 2 RMS(Cart)= 0.01767655 RMS(Int)= 0.00238456 Iteration 3 RMS(Cart)= 0.00027590 RMS(Int)= 0.00237393 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00237393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61648 -0.00234 0.00000 -0.02446 -0.02391 2.59258 R2 2.64296 -0.00122 0.00000 -0.01387 -0.01268 2.63027 R3 2.08177 -0.00010 0.00000 0.00093 0.00093 2.08270 R4 2.07629 -0.00001 0.00000 0.00032 0.00032 2.07661 R5 2.08088 -0.00018 0.00000 -0.00370 -0.00407 2.07681 R6 2.61297 -0.00163 0.00000 -0.01473 -0.01406 2.59891 R7 2.07606 0.00003 0.00000 0.00233 0.00233 2.07839 R8 2.07976 -0.00045 0.00000 0.00230 0.00189 2.08165 R9 2.08185 -0.00008 0.00000 0.00005 0.00005 2.08190 R10 2.07953 0.00009 0.00000 -0.00342 -0.00342 2.07611 R11 2.07897 0.00014 0.00000 -0.00443 -0.00443 2.07454 R12 2.60899 0.00296 0.00000 0.03579 0.03462 2.64361 R13 4.47322 0.00021 0.00000 0.00348 0.00313 4.47635 R14 2.07925 -0.00009 0.00000 -0.00139 -0.00139 2.07787 R15 2.07784 -0.00007 0.00000 -0.00131 -0.00131 2.07653 R16 4.45345 0.00024 0.00000 0.07648 0.07648 4.52993 A1 2.11171 0.00048 0.00000 0.00660 0.00528 2.11699 A2 2.08903 -0.00034 0.00000 -0.00030 -0.00016 2.08887 A3 2.06674 -0.00010 0.00000 0.00212 0.00196 2.06871 A4 2.09479 0.00001 0.00000 0.00002 0.00088 2.09567 A5 2.11458 -0.00037 0.00000 0.00623 0.00504 2.11962 A6 2.00307 0.00032 0.00000 0.01007 0.00948 2.01255 A7 2.09546 -0.00001 0.00000 -0.00409 -0.00334 2.09212 A8 2.11866 -0.00031 0.00000 -0.00450 -0.00542 2.11324 A9 2.00294 0.00018 0.00000 -0.00915 -0.01002 1.99293 A10 2.11414 0.00059 0.00000 -0.00253 -0.00382 2.11032 A11 2.06757 -0.00026 0.00000 0.00021 0.00004 2.06761 A12 2.09031 -0.00036 0.00000 -0.00435 -0.00422 2.08610 A13 2.00650 0.00012 0.00000 0.02542 0.02228 2.02878 A14 2.09816 0.00019 0.00000 -0.01396 -0.01154 2.08662 A15 1.32639 -0.00004 0.00000 -0.09629 -0.09270 1.23369 A16 2.09115 -0.00020 0.00000 0.00511 0.00618 2.09733 A17 2.08311 0.00029 0.00000 -0.06081 -0.05753 2.02557 A18 1.67657 -0.00036 0.00000 0.09995 0.09144 1.76801 A19 2.09170 0.00018 0.00000 0.00054 0.00255 2.09425 A20 2.09713 0.00012 0.00000 -0.00307 -0.00185 2.09528 A21 1.75988 -0.00022 0.00000 -0.09675 -0.10413 1.65575 A22 2.01508 -0.00026 0.00000 -0.00685 -0.00932 2.00576 A23 1.26073 0.00011 0.00000 0.06346 0.06701 1.32774 A24 2.03102 0.00005 0.00000 0.07002 0.07240 2.10342 A25 1.12640 -0.00049 0.00000 -0.06918 -0.06746 1.05894 A26 1.09717 0.00008 0.00000 0.03288 0.03509 1.13225 D1 -2.96926 0.00007 0.00000 0.05731 0.05990 -2.90936 D2 0.58813 0.00009 0.00000 0.00927 0.01178 0.59991 D3 -0.02014 0.00026 0.00000 0.10860 0.10959 0.08945 D4 -2.74593 0.00027 0.00000 0.06056 0.06147 -2.68446 D5 -0.01197 -0.00013 0.00000 0.03353 0.03384 0.02188 D6 2.96923 -0.00034 0.00000 -0.01445 -0.01583 2.95340 D7 -2.96349 -0.00029 0.00000 -0.01685 -0.01505 -2.97854 D8 0.01770 -0.00050 0.00000 -0.06483 -0.06472 -0.04701 D9 -1.73696 -0.00031 0.00000 -0.01826 -0.01385 -1.75081 D10 1.80001 -0.00024 0.00000 -0.06173 -0.05795 1.74206 D11 2.94552 0.00008 0.00000 0.03265 0.03021 2.97573 D12 -0.03361 0.00028 0.00000 0.08083 0.08001 0.04640 D13 -0.59872 -0.00031 0.00000 -0.02105 -0.02312 -0.62183 D14 2.70534 -0.00011 0.00000 0.02713 0.02669 2.73202 D15 1.74754 0.00043 0.00000 0.01797 0.01369 1.76123 D16 -1.77680 0.00003 0.00000 -0.03205 -0.03544 -1.81225 D17 -0.09798 0.00064 0.00000 0.24795 0.24812 0.15014 D18 2.60765 0.00067 0.00000 0.22182 0.22394 2.83158 D19 -1.41779 0.00063 0.00000 0.22725 0.22894 -1.18885 D20 -2.78090 0.00035 0.00000 0.20039 0.19849 -2.58241 D21 -0.07528 0.00038 0.00000 0.17426 0.17431 0.09903 D22 2.18247 0.00034 0.00000 0.17969 0.17932 2.36178 D23 1.25124 0.00039 0.00000 0.19409 0.19168 1.44292 D24 -2.32632 0.00041 0.00000 0.16796 0.16749 -2.15883 D25 -0.06857 0.00037 0.00000 0.17339 0.17250 0.10393 D26 -2.07016 -0.00046 0.00000 -0.24079 -0.24568 -2.31584 D27 -0.13238 -0.00036 0.00000 -0.25728 -0.25493 -0.38731 D28 2.12427 -0.00074 0.00000 -0.20567 -0.20906 1.91521 D29 -1.96400 0.00008 0.00000 -0.20029 -0.19619 -2.16019 D30 2.25825 -0.00017 0.00000 -0.22903 -0.22476 2.03349 D31 0.33530 0.00009 0.00000 -0.23620 -0.23850 0.09680 Item Value Threshold Converged? Maximum Force 0.002964 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.497191 0.001800 NO RMS Displacement 0.143154 0.001200 NO Predicted change in Energy=-1.444171D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185825 0.639905 0.322239 2 6 0 1.151501 0.333766 0.328248 3 6 0 0.271087 3.003482 0.337776 4 6 0 -0.625306 1.960466 0.339688 5 6 0 1.776384 1.342459 -1.460655 6 1 0 2.826798 1.242661 -1.154613 7 1 0 1.368298 0.524852 -2.069051 8 6 0 1.186819 2.610465 -1.500696 9 1 0 1.806032 3.509028 -1.365819 10 1 0 0.259137 2.768312 -2.068121 11 1 0 -0.087167 4.033361 0.194098 12 1 0 1.483644 -0.687612 0.095787 13 1 0 1.230153 2.930032 0.874648 14 1 0 1.878674 0.951668 0.873429 15 1 0 -1.692332 2.161289 0.152984 16 1 0 -0.928114 -0.159866 0.167194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371933 0.000000 3 C 2.407386 2.811157 0.000000 4 C 1.391880 2.409010 1.375284 0.000000 5 C 2.742728 2.146651 2.873894 3.064520 0.000000 6 H 3.408857 2.414868 3.443744 3.829517 1.098632 7 H 2.854261 2.414655 3.624954 3.440562 1.097799 8 C 3.015021 2.920555 2.091173 2.663327 1.398939 9 H 3.879292 3.657946 2.348163 3.349359 2.168847 10 H 3.231397 3.530710 2.417393 2.689312 2.168896 11 H 3.397308 3.903755 1.099837 2.146552 3.667694 12 H 2.144927 1.098895 3.892689 3.394036 2.574761 13 H 2.748605 2.654305 1.101560 2.160780 2.876177 14 H 2.159436 1.099003 2.661052 2.751812 2.368782 15 H 2.147748 3.384959 2.144401 1.101696 3.912327 16 H 1.102119 2.143458 3.387322 2.148780 3.495880 6 7 8 9 10 6 H 0.000000 7 H 1.865120 0.000000 8 C 2.163375 2.169273 0.000000 9 H 2.494592 3.097008 1.099560 0.000000 10 H 3.123298 2.502668 1.098854 1.853315 0.000000 11 H 4.254200 4.421522 2.553429 2.508479 2.614940 12 H 2.663366 2.483928 3.676164 4.455560 4.257385 13 H 3.084541 3.803859 2.397136 2.384653 3.103050 14 H 2.257559 3.016761 2.977707 3.399941 3.817828 15 H 4.793353 4.121022 3.350512 4.044962 3.018281 16 H 4.220619 3.277672 3.863876 4.825606 3.870455 11 12 13 14 15 11 H 0.000000 12 H 4.976415 0.000000 13 H 1.848193 3.709208 0.000000 14 H 3.717910 1.856883 2.081947 0.000000 15 H 2.466354 4.266888 3.106877 3.838530 0.000000 16 H 4.276806 2.469857 3.834850 3.100377 2.443766 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 -1.289317 0.614127 0.308808 2 6 0 -0.489620 1.401649 -0.480174 3 6 0 -0.287330 -1.401472 -0.544941 4 6 0 -1.200587 -0.774379 0.269997 5 6 0 1.446769 0.767441 0.195317 6 1 0 1.912052 1.245118 -0.677797 7 1 0 1.342831 1.391807 1.092271 8 6 0 1.458403 -0.626993 0.306883 9 1 0 2.049887 -1.229812 -0.397240 10 1 0 1.270385 -1.102806 1.279370 11 1 0 -0.121560 -2.484600 -0.450095 12 1 0 -0.414552 2.480433 -0.284826 13 1 0 -0.032293 -0.990840 -1.534775 14 1 0 -0.188780 1.084703 -1.488562 15 1 0 -1.727937 -1.356059 1.042839 16 1 0 -1.919947 1.079814 1.083475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925028 3.8697569 2.4698947 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3461742851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999239 -0.003541 -0.002868 -0.038734 Ang= -4.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.112974871832 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0053 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 -0.009905217 -0.004919841 0.002525603 2 6 0.012119238 -0.003017577 -0.004975443 3 6 0.005555893 0.009806461 0.000532719 4 6 -0.009019921 -0.002157419 -0.001732632 5 6 -0.009356620 0.015370369 0.002961878 6 1 0.000599212 0.000041937 -0.002141619 7 1 -0.000443823 -0.000077903 0.000915952 8 6 0.007908002 -0.013453600 0.002214000 9 1 0.001122571 -0.000196035 0.000423708 10 1 0.000374660 -0.000899476 -0.001209528 11 1 0.000070201 0.000191109 -0.000627179 12 1 0.000408791 -0.000496162 0.001894599 13 1 0.000750999 0.000005955 -0.001275694 14 1 0.001066210 -0.000047794 0.000809538 15 1 -0.000907034 -0.000105050 0.001201853 16 1 -0.000343162 -0.000044973 -0.001517754 ------------------------------------------------------------------- Cartesian Forces: Max 0.015370369 RMS 0.004851497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015594466 RMS 0.003079317 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 9 10 11 18 19 21 22 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 --- -0.32429 0.00288 0.01125 0.01354 0.01662 Eigenvalues --- 0.01811 0.02249 0.02337 0.02684 0.02851 Eigenvalues --- 0.03297 0.03672 0.03995 0.04352 0.05561 Eigenvalues --- 0.06246 0.06830 0.07753 0.09157 0.09310 Eigenvalues --- 0.09676 0.10442 0.10832 0.11183 0.11589 Eigenvalues --- 0.13254 0.19064 0.30065 0.31106 0.31150 Eigenvalues --- 0.34157 0.34802 0.36485 0.36862 0.39803 Eigenvalues --- 0.40255 0.40300 0.41675 0.50106 0.53961 Eigenvalues --- 0.60666 0.75815 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R1 1 -0.45080 -0.43388 -0.27995 0.27151 0.20929 R2 R16 D2 R6 D13 1 -0.20618 -0.20520 0.20235 0.18985 -0.18484 RFO step: Lambda0=5.147290476D-07 Lambda=-2.37409148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04537418 RMS(Int)= 0.00110769 Iteration 2 RMS(Cart)= 0.00128338 RMS(Int)= 0.00021911 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00021911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59258 0.01233 0.00000 0.01969 0.01967 2.61225 R2 2.63027 0.00703 0.00000 0.01119 0.01126 2.64153 R3 2.08270 0.00048 0.00000 -0.00059 -0.00059 2.08212 R4 2.07661 0.00018 0.00000 0.00047 0.00047 2.07708 R5 2.07681 0.00196 0.00000 0.00409 0.00399 2.08081 R6 2.59891 0.01201 0.00000 0.01690 0.01699 2.61590 R7 2.07839 0.00024 0.00000 -0.00176 -0.00176 2.07663 R8 2.08165 0.00223 0.00000 -0.00026 -0.00021 2.08144 R9 2.08190 0.00066 0.00000 -0.00022 -0.00022 2.08168 R10 2.07611 -0.00003 0.00000 0.00347 0.00347 2.07958 R11 2.07454 -0.00028 0.00000 0.00276 0.00276 2.07730 R12 2.64361 -0.01559 0.00000 -0.03817 -0.03824 2.60538 R13 4.47635 -0.00120 0.00000 0.02582 0.02585 4.50220 R14 2.07787 0.00052 0.00000 0.00241 0.00241 2.08027 R15 2.07653 0.00018 0.00000 0.00238 0.00238 2.07891 R16 4.52993 -0.00148 0.00000 -0.04832 -0.04838 4.48155 A1 2.11699 -0.00126 0.00000 -0.00225 -0.00230 2.11469 A2 2.08887 0.00085 0.00000 0.00160 0.00147 2.09035 A3 2.06871 0.00026 0.00000 -0.00263 -0.00279 2.06591 A4 2.09567 0.00046 0.00000 -0.00124 -0.00150 2.09417 A5 2.11962 0.00063 0.00000 0.00315 0.00280 2.12243 A6 2.01255 -0.00153 0.00000 -0.01649 -0.01683 1.99572 A7 2.09212 0.00041 0.00000 0.00443 0.00415 2.09628 A8 2.11324 0.00015 0.00000 -0.00064 -0.00043 2.11280 A9 1.99293 -0.00032 0.00000 0.00972 0.00930 2.00222 A10 2.11032 -0.00105 0.00000 0.00065 0.00060 2.11092 A11 2.06761 0.00019 0.00000 0.00019 -0.00012 2.06749 A12 2.08610 0.00080 0.00000 0.00603 0.00575 2.09185 A13 2.02878 0.00002 0.00000 -0.02095 -0.02103 2.00775 A14 2.08662 -0.00041 0.00000 0.00476 0.00471 2.09133 A15 1.23369 -0.00084 0.00000 0.03147 0.03158 1.26527 A16 2.09733 -0.00021 0.00000 0.00891 0.00898 2.10631 A17 2.02557 -0.00217 0.00000 -0.00808 -0.00767 2.01791 A18 1.76801 0.00399 0.00000 -0.00477 -0.00540 1.76261 A19 2.09425 -0.00041 0.00000 0.00142 0.00143 2.09568 A20 2.09528 -0.00135 0.00000 -0.00570 -0.00547 2.08981 A21 1.65575 0.00260 0.00000 0.02682 0.02616 1.68192 A22 2.00576 0.00117 0.00000 0.00739 0.00721 2.01297 A23 1.32774 -0.00040 0.00000 -0.01633 -0.01599 1.31175 A24 2.10342 -0.00095 0.00000 -0.01901 -0.01879 2.08463 A25 1.05894 0.00290 0.00000 0.03915 0.03926 1.09821 A26 1.13225 0.00077 0.00000 -0.02786 -0.02737 1.10489 D1 -2.90936 0.00016 0.00000 -0.02343 -0.02323 -2.93259 D2 0.59991 0.00190 0.00000 0.02664 0.02696 0.62687 D3 0.08945 -0.00109 0.00000 -0.05068 -0.05064 0.03881 D4 -2.68446 0.00065 0.00000 -0.00061 -0.00045 -2.68491 D5 0.02188 0.00008 0.00000 -0.00687 -0.00675 0.01513 D6 2.95340 -0.00013 0.00000 0.03107 0.03095 2.98435 D7 -2.97854 0.00126 0.00000 0.01974 0.01995 -2.95859 D8 -0.04701 0.00106 0.00000 0.05768 0.05765 0.01063 D9 -1.75081 0.00103 0.00000 -0.01077 -0.01039 -1.76121 D10 1.74206 0.00233 0.00000 0.03427 0.03441 1.77646 D11 2.97573 -0.00125 0.00000 -0.01652 -0.01678 2.95895 D12 0.04640 -0.00097 0.00000 -0.05415 -0.05429 -0.00789 D13 -0.62183 -0.00074 0.00000 0.02021 0.02003 -0.60180 D14 2.73202 -0.00045 0.00000 -0.01742 -0.01748 2.71454 D15 1.76123 -0.00182 0.00000 -0.01098 -0.01144 1.74979 D16 -1.81225 -0.00116 0.00000 0.02270 0.02242 -1.78983 D17 0.15014 -0.00084 0.00000 -0.08993 -0.08994 0.06020 D18 2.83158 -0.00199 0.00000 -0.08037 -0.08023 2.75135 D19 -1.18885 -0.00189 0.00000 -0.08635 -0.08635 -1.27520 D20 -2.58241 0.00083 0.00000 -0.06493 -0.06511 -2.64752 D21 0.09903 -0.00032 0.00000 -0.05537 -0.05540 0.04363 D22 2.36178 -0.00022 0.00000 -0.06135 -0.06152 2.30026 D23 1.44292 0.00030 0.00000 -0.05604 -0.05622 1.38670 D24 -2.15883 -0.00084 0.00000 -0.04648 -0.04650 -2.20533 D25 0.10393 -0.00074 0.00000 -0.05246 -0.05262 0.05130 D26 -2.31584 0.00075 0.00000 0.07122 0.07121 -2.24463 D27 -0.38731 0.00086 0.00000 0.06141 0.06133 -0.32598 D28 1.91521 0.00239 0.00000 0.06345 0.06328 1.97849 D29 -2.16019 -0.00031 0.00000 0.06083 0.06091 -2.09928 D30 2.03349 0.00071 0.00000 0.06501 0.06517 2.09866 D31 0.09680 -0.00047 0.00000 0.06443 0.06414 0.16094 Item Value Threshold Converged? Maximum Force 0.015594 0.000450 NO RMS Force 0.003079 0.000300 NO Maximum Displacement 0.152611 0.001800 NO RMS Displacement 0.045223 0.001200 NO Predicted change in Energy=-1.295183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.181699 0.629972 0.325363 2 6 0 1.171125 0.345820 0.326211 3 6 0 0.241377 3.013504 0.332550 4 6 0 -0.643737 1.949188 0.337374 5 6 0 1.748867 1.343393 -1.463373 6 1 0 2.810397 1.191890 -1.215933 7 1 0 1.287539 0.534944 -2.048148 8 6 0 1.227002 2.619172 -1.492929 9 1 0 1.882712 3.487418 -1.325510 10 1 0 0.315802 2.822671 -2.074780 11 1 0 -0.126828 4.035934 0.169301 12 1 0 1.517876 -0.676475 0.119336 13 1 0 1.208812 2.950331 0.855302 14 1 0 1.890468 0.964887 0.884562 15 1 0 -1.719580 2.129991 0.184580 16 1 0 -0.910352 -0.178371 0.153230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382344 0.000000 3 C 2.420799 2.825068 0.000000 4 C 1.397840 2.421702 1.384275 0.000000 5 C 2.726835 2.128743 2.878739 3.055198 0.000000 6 H 3.412328 2.404424 3.509408 3.862293 1.100466 7 H 2.793070 2.384722 3.592414 3.379442 1.099261 8 C 3.040977 2.912134 2.111713 2.701584 1.378706 9 H 3.892579 3.619969 2.380701 3.393270 2.152617 10 H 3.288787 3.554029 2.416028 2.739010 2.148431 11 H 3.409977 3.914874 1.098903 2.156374 3.665192 12 H 2.153556 1.099145 3.910352 3.407964 2.576468 13 H 2.756523 2.657976 1.101449 2.168519 2.872309 14 H 2.172268 1.101115 2.687201 2.773168 2.382460 15 H 2.152895 3.399927 2.155886 1.101578 3.919772 16 H 1.101809 2.153426 3.398043 2.152092 3.464190 6 7 8 9 10 6 H 0.000000 7 H 1.855601 0.000000 8 C 2.149652 2.157762 0.000000 9 H 2.478317 3.097343 1.100834 0.000000 10 H 3.101624 2.485694 1.100112 1.859705 0.000000 11 H 4.316799 4.378863 2.569645 2.563899 2.589174 12 H 2.635212 2.493707 3.680393 4.422520 4.301528 13 H 3.153919 3.777606 2.371537 2.344897 3.065802 14 H 2.304318 3.024758 2.971416 3.353750 3.832576 15 H 4.833443 4.070874 3.425738 4.135153 3.118861 16 H 4.194782 3.191490 3.886434 4.840029 3.933667 11 12 13 14 15 11 H 0.000000 12 H 4.991426 0.000000 13 H 1.852853 3.713608 0.000000 14 H 3.743316 1.848909 2.099405 0.000000 15 H 2.483890 4.285047 3.114210 3.857446 0.000000 16 H 4.286552 2.479021 3.843506 3.112310 2.446297 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 -1.287295 0.637991 0.297891 2 6 0 -0.454542 1.404642 -0.495611 3 6 0 -0.310118 -1.416531 -0.529355 4 6 0 -1.223402 -0.758218 0.276098 5 6 0 1.436500 0.743955 0.224806 6 1 0 1.944126 1.272307 -0.596283 7 1 0 1.283107 1.338943 1.136308 8 6 0 1.475274 -0.633029 0.281712 9 1 0 2.059644 -1.199535 -0.459516 10 1 0 1.310494 -1.144364 1.241728 11 1 0 -0.150903 -2.497559 -0.412662 12 1 0 -0.378269 2.487933 -0.325960 13 1 0 -0.026390 -1.012837 -1.514099 14 1 0 -0.163814 1.082054 -1.507475 15 1 0 -1.796095 -1.321728 1.029724 16 1 0 -1.900405 1.121925 1.074993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3838685 3.8504330 2.4545798 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1897157926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000666 0.002270 0.005582 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111836784343 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 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 0.000897270 0.000716449 0.000540240 2 6 -0.000136010 -0.000578458 0.000079850 3 6 -0.001540948 -0.001399697 0.000133562 4 6 0.001763042 0.001009375 0.000503028 5 6 0.002558339 -0.004758658 0.000988633 6 1 0.000169774 -0.000103103 -0.000313859 7 1 -0.000648126 0.000321124 -0.000332721 8 6 -0.001791197 0.003715242 -0.000265933 9 1 -0.000365141 -0.000081105 0.000391474 10 1 0.000147027 0.000575922 0.000037309 11 1 -0.000197402 -0.000201897 -0.000052881 12 1 -0.000312964 -0.000193811 0.000312560 13 1 -0.000262328 0.000096843 -0.000380389 14 1 -0.000692575 0.000690786 -0.000911820 15 1 0.000194961 0.000211688 -0.000266348 16 1 0.000216278 -0.000020700 -0.000462706 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758658 RMS 0.001137546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004662952 RMS 0.000698792 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 9 10 11 16 18 21 22 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 --- -0.32324 0.00190 0.01017 0.01458 0.01682 Eigenvalues --- 0.01829 0.02194 0.02278 0.02737 0.02882 Eigenvalues --- 0.03312 0.03760 0.04018 0.04350 0.05519 Eigenvalues --- 0.06289 0.06910 0.07713 0.09165 0.09313 Eigenvalues --- 0.09685 0.10418 0.10921 0.11311 0.11586 Eigenvalues --- 0.13250 0.19065 0.30052 0.31109 0.31174 Eigenvalues --- 0.34166 0.34813 0.36434 0.36868 0.39904 Eigenvalues --- 0.40246 0.40297 0.41671 0.51027 0.54787 Eigenvalues --- 0.61212 0.76270 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R1 1 -0.44940 -0.43212 -0.28485 0.26922 0.20938 R16 R2 D2 R6 D13 1 -0.20741 -0.20599 0.19958 0.19178 -0.18455 RFO step: Lambda0=1.154832479D-06 Lambda=-5.95823834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07127280 RMS(Int)= 0.00280449 Iteration 2 RMS(Cart)= 0.00334138 RMS(Int)= 0.00070226 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00070224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61225 -0.00103 0.00000 0.00001 0.00008 2.61233 R2 2.64153 -0.00025 0.00000 -0.00345 -0.00320 2.63833 R3 2.08212 -0.00006 0.00000 -0.00001 -0.00001 2.08211 R4 2.07708 0.00002 0.00000 0.00027 0.00027 2.07735 R5 2.08081 -0.00060 0.00000 -0.00156 -0.00169 2.07912 R6 2.61590 -0.00237 0.00000 -0.01204 -0.01186 2.60404 R7 2.07663 -0.00011 0.00000 -0.00033 -0.00033 2.07629 R8 2.08144 -0.00023 0.00000 -0.00299 -0.00302 2.07842 R9 2.08168 -0.00012 0.00000 0.00004 0.00004 2.08172 R10 2.07958 0.00011 0.00000 -0.00090 -0.00090 2.07868 R11 2.07730 0.00021 0.00000 0.00099 0.00099 2.07829 R12 2.60538 0.00466 0.00000 0.01980 0.01955 2.62493 R13 4.50220 -0.00031 0.00000 0.00417 0.00414 4.50633 R14 2.08027 -0.00022 0.00000 -0.00263 -0.00263 2.07765 R15 2.07891 -0.00003 0.00000 -0.00261 -0.00261 2.07631 R16 4.48155 -0.00025 0.00000 -0.01638 -0.01642 4.46513 A1 2.11469 0.00072 0.00000 0.00081 0.00034 2.11503 A2 2.09035 -0.00060 0.00000 -0.00763 -0.00743 2.08291 A3 2.06591 -0.00014 0.00000 0.00488 0.00502 2.07093 A4 2.09417 -0.00012 0.00000 -0.00470 -0.00432 2.08985 A5 2.12243 -0.00039 0.00000 -0.00526 -0.00564 2.11679 A6 1.99572 0.00050 0.00000 0.00764 0.00766 2.00338 A7 2.09628 -0.00012 0.00000 -0.00190 -0.00172 2.09456 A8 2.11280 -0.00035 0.00000 0.00934 0.00894 2.12174 A9 2.00222 0.00045 0.00000 0.00234 0.00222 2.00444 A10 2.11092 0.00067 0.00000 0.00449 0.00405 2.11497 A11 2.06749 -0.00009 0.00000 0.00498 0.00501 2.07250 A12 2.09185 -0.00058 0.00000 -0.00565 -0.00557 2.08628 A13 2.00775 0.00023 0.00000 0.00559 0.00421 2.01196 A14 2.09133 0.00034 0.00000 -0.00064 0.00025 2.09158 A15 1.26527 0.00034 0.00000 0.05301 0.05368 1.31895 A16 2.10631 -0.00059 0.00000 -0.01553 -0.01524 2.09107 A17 2.01791 0.00083 0.00000 0.05185 0.05187 2.06978 A18 1.76261 -0.00077 0.00000 -0.06457 -0.06634 1.69627 A19 2.09568 0.00021 0.00000 -0.00227 -0.00156 2.09412 A20 2.08981 0.00022 0.00000 0.01697 0.01735 2.10716 A21 1.68192 0.00020 0.00000 0.06210 0.06032 1.74224 A22 2.01297 -0.00032 0.00000 -0.00198 -0.00340 2.00957 A23 1.31175 -0.00021 0.00000 -0.04853 -0.04784 1.26391 A24 2.08463 -0.00027 0.00000 -0.05570 -0.05549 2.02914 A25 1.09821 -0.00019 0.00000 0.02490 0.02541 1.12362 A26 1.10489 0.00008 0.00000 -0.01836 -0.01820 1.08668 D1 -2.93259 -0.00027 0.00000 -0.03010 -0.02958 -2.96217 D2 0.62687 -0.00037 0.00000 -0.02535 -0.02497 0.60191 D3 0.03881 -0.00039 0.00000 -0.04302 -0.04280 -0.00399 D4 -2.68491 -0.00049 0.00000 -0.03827 -0.03819 -2.72310 D5 0.01513 -0.00015 0.00000 -0.01174 -0.01185 0.00327 D6 2.98435 -0.00024 0.00000 0.01295 0.01260 2.99696 D7 -2.95859 0.00001 0.00000 0.00218 0.00246 -2.95613 D8 0.01063 -0.00007 0.00000 0.02687 0.02692 0.03755 D9 -1.76121 0.00015 0.00000 0.00728 0.00830 -1.75290 D10 1.77646 0.00018 0.00000 0.01434 0.01519 1.79165 D11 2.95895 0.00002 0.00000 -0.01992 -0.02046 2.93849 D12 -0.00789 0.00005 0.00000 -0.04600 -0.04615 -0.05404 D13 -0.60180 0.00007 0.00000 0.00778 0.00726 -0.59454 D14 2.71454 0.00011 0.00000 -0.01830 -0.01843 2.69611 D15 1.74979 0.00007 0.00000 -0.01044 -0.01133 1.73846 D16 -1.78983 0.00001 0.00000 0.01479 0.01406 -1.77577 D17 0.06020 -0.00024 0.00000 -0.12671 -0.12670 -0.06650 D18 2.75135 -0.00004 0.00000 -0.09525 -0.09495 2.65640 D19 -1.27520 -0.00010 0.00000 -0.10599 -0.10522 -1.38043 D20 -2.64752 -0.00026 0.00000 -0.10008 -0.10036 -2.74788 D21 0.04363 -0.00006 0.00000 -0.06861 -0.06861 -0.02498 D22 2.30026 -0.00012 0.00000 -0.07936 -0.07888 2.22138 D23 1.38670 -0.00025 0.00000 -0.10059 -0.10136 1.28535 D24 -2.20533 -0.00005 0.00000 -0.06913 -0.06961 -2.27494 D25 0.05130 -0.00011 0.00000 -0.07987 -0.07988 -0.02858 D26 -2.24463 0.00012 0.00000 0.11592 0.11385 -2.13078 D27 -0.32598 0.00037 0.00000 0.13478 0.13631 -0.18967 D28 1.97849 -0.00046 0.00000 0.09744 0.09632 2.07481 D29 -2.09928 0.00026 0.00000 0.09271 0.09390 -2.00537 D30 2.09866 0.00009 0.00000 0.10900 0.11090 2.20957 D31 0.16094 0.00054 0.00000 0.13194 0.13028 0.29122 Item Value Threshold Converged? Maximum Force 0.004663 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.232851 0.001800 NO RMS Displacement 0.071306 0.001200 NO Predicted change in Energy=-3.578737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159965 0.628041 0.326771 2 6 0 1.198809 0.373849 0.337454 3 6 0 0.201928 3.017425 0.330430 4 6 0 -0.650878 1.935032 0.325224 5 6 0 1.714747 1.305948 -1.484584 6 1 0 2.779318 1.086025 -1.316344 7 1 0 1.164320 0.548753 -2.061825 8 6 0 1.270418 2.621951 -1.471540 9 1 0 1.969744 3.435645 -1.231498 10 1 0 0.386534 2.921901 -2.051189 11 1 0 -0.188971 4.025930 0.137258 12 1 0 1.563533 -0.649259 0.168158 13 1 0 1.165315 2.988841 0.860282 14 1 0 1.898477 1.029587 0.876860 15 1 0 -1.730708 2.095187 0.177440 16 1 0 -0.862841 -0.200587 0.144237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382387 0.000000 3 C 2.416637 2.825299 0.000000 4 C 1.396146 2.420493 1.377998 0.000000 5 C 2.693531 2.110645 2.917542 3.044230 0.000000 6 H 3.398376 2.395882 3.617335 3.896383 1.099991 7 H 2.732290 2.405892 3.569793 3.303743 1.099783 8 C 3.042301 2.886442 2.131940 2.718749 1.389051 9 H 3.853116 3.525698 2.395768 3.397482 2.159788 10 H 3.348903 3.585802 2.390672 2.774432 2.167140 11 H 3.403294 3.911996 1.098727 2.149546 3.694972 12 H 2.151069 1.099288 3.914699 3.406882 2.564616 13 H 2.759416 2.666956 1.099852 2.166877 2.938095 14 H 2.168184 1.100221 2.669899 2.761041 2.384649 15 H 2.154542 3.401570 2.146860 1.101599 3.905942 16 H 1.101806 2.148886 3.394701 2.153730 3.400980 6 7 8 9 10 6 H 0.000000 7 H 1.858123 0.000000 8 C 2.158687 2.158204 0.000000 9 H 2.486628 3.110032 1.099443 0.000000 10 H 3.104167 2.497378 1.098733 1.855365 0.000000 11 H 4.423431 4.331065 2.586350 2.623353 2.517814 12 H 2.587101 2.562699 3.670877 4.337105 4.366235 13 H 3.311105 3.806933 2.362847 2.285232 3.014572 14 H 2.364151 3.066929 2.906039 3.199901 3.800039 15 H 4.856967 3.973279 3.464588 4.180344 3.183230 16 H 4.129647 3.088300 3.889505 4.810235 4.016312 11 12 13 14 15 11 H 0.000000 12 H 4.992957 0.000000 13 H 1.852676 3.724699 0.000000 14 H 3.725926 1.852827 2.092003 0.000000 15 H 2.471100 4.287668 3.106740 3.846515 0.000000 16 H 4.279906 2.467624 3.846893 3.110457 2.454562 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 -1.179479 0.805558 0.285191 2 6 0 -0.252817 1.430763 -0.528081 3 6 0 -0.519177 -1.381831 -0.501871 4 6 0 -1.311066 -0.584335 0.295494 5 6 0 1.504031 0.574036 0.268365 6 1 0 2.118723 1.093282 -0.481648 7 1 0 1.370117 1.110737 1.218913 8 6 0 1.397606 -0.810558 0.236205 9 1 0 1.875503 -1.379698 -0.574022 10 1 0 1.203765 -1.380286 1.155471 11 1 0 -0.499925 -2.469124 -0.344950 12 1 0 -0.048869 2.503132 -0.398228 13 1 0 -0.188873 -1.052747 -1.498002 14 1 0 -0.003205 1.030860 -1.522194 15 1 0 -1.960594 -1.049384 1.054022 16 1 0 -1.701231 1.391432 1.058821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729955 3.8627145 2.4578980 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2147622056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997869 0.002792 -0.000956 0.065189 Ang= 7.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111891818974 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0052 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 0.000237918 -0.001832559 0.000082374 2 6 -0.000017321 -0.000869349 -0.000999429 3 6 0.002426221 0.003179918 -0.001083673 4 6 -0.002863043 -0.001444193 0.002085381 5 6 -0.002774309 0.007427888 -0.000233963 6 1 -0.000299540 -0.000091807 0.001051595 7 1 0.000224391 0.000264085 -0.000224419 8 6 0.002035394 -0.006004282 0.001017796 9 1 0.000809692 -0.000049357 -0.000840063 10 1 -0.000017566 -0.001080853 -0.000530520 11 1 0.000004412 0.000300347 0.000488339 12 1 0.000243274 0.000120583 0.000034280 13 1 0.000287507 0.000013808 0.000568856 14 1 0.000353175 0.000343515 -0.000494816 15 1 -0.000180386 -0.000513579 -0.001324103 16 1 -0.000469818 0.000235836 0.000402368 ------------------------------------------------------------------- Cartesian Forces: Max 0.007427888 RMS 0.001762513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007414065 RMS 0.001132680 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 9 10 11 12 16 18 21 22 23 24 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 --- -0.32189 0.00316 0.01220 0.01731 0.01764 Eigenvalues --- 0.01891 0.02214 0.02328 0.02654 0.02991 Eigenvalues --- 0.03250 0.03828 0.04065 0.04366 0.05511 Eigenvalues --- 0.06510 0.06899 0.07759 0.09182 0.09329 Eigenvalues --- 0.09694 0.10429 0.10971 0.11267 0.11575 Eigenvalues --- 0.13501 0.19119 0.30192 0.31111 0.31211 Eigenvalues --- 0.34181 0.34836 0.36408 0.36865 0.39991 Eigenvalues --- 0.40235 0.40296 0.41690 0.51122 0.56668 Eigenvalues --- 0.61303 0.76939 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.44622 -0.43039 -0.29688 0.27080 -0.21250 R2 R1 R6 D2 D13 1 -0.20363 0.20332 0.19492 0.19054 -0.18433 RFO step: Lambda0=1.095888881D-05 Lambda=-4.61329564D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02387102 RMS(Int)= 0.00032275 Iteration 2 RMS(Cart)= 0.00038029 RMS(Int)= 0.00009400 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61233 0.00047 0.00000 -0.00099 -0.00100 2.61133 R2 2.63833 0.00131 0.00000 0.00274 0.00276 2.64110 R3 2.08211 0.00006 0.00000 -0.00023 -0.00023 2.08189 R4 2.07735 -0.00004 0.00000 -0.00074 -0.00074 2.07662 R5 2.07912 0.00099 0.00000 0.00164 0.00161 2.08072 R6 2.60404 0.00424 0.00000 0.00729 0.00732 2.61136 R7 2.07629 0.00019 0.00000 0.00027 0.00027 2.07656 R8 2.07842 0.00027 0.00000 0.00226 0.00227 2.08069 R9 2.08172 0.00028 0.00000 0.00017 0.00017 2.08189 R10 2.07868 -0.00011 0.00000 0.00040 0.00040 2.07908 R11 2.07829 -0.00018 0.00000 -0.00003 -0.00003 2.07826 R12 2.62493 -0.00741 0.00000 -0.01282 -0.01285 2.61208 R13 4.50633 -0.00072 0.00000 -0.02318 -0.02318 4.48315 R14 2.07765 0.00030 0.00000 0.00154 0.00154 2.07918 R15 2.07631 0.00000 0.00000 0.00169 0.00169 2.07799 R16 4.46513 0.00061 0.00000 0.01278 0.01277 4.47791 A1 2.11503 -0.00048 0.00000 -0.00217 -0.00222 2.11280 A2 2.08291 0.00073 0.00000 0.00708 0.00711 2.09002 A3 2.07093 -0.00029 0.00000 -0.00426 -0.00424 2.06669 A4 2.08985 0.00032 0.00000 0.00443 0.00448 2.09433 A5 2.11679 -0.00009 0.00000 -0.00035 -0.00046 2.11633 A6 2.00338 -0.00031 0.00000 -0.00128 -0.00126 2.00212 A7 2.09456 0.00035 0.00000 0.00065 0.00057 2.09512 A8 2.12174 -0.00036 0.00000 -0.00584 -0.00590 2.11585 A9 2.00444 -0.00014 0.00000 -0.00269 -0.00279 2.00165 A10 2.11497 -0.00014 0.00000 -0.00196 -0.00207 2.11290 A11 2.07250 -0.00056 0.00000 -0.00599 -0.00609 2.06641 A12 2.08628 0.00060 0.00000 0.00446 0.00434 2.09062 A13 2.01196 0.00020 0.00000 -0.00015 -0.00033 2.01164 A14 2.09158 -0.00009 0.00000 0.00363 0.00372 2.09530 A15 1.31895 -0.00097 0.00000 -0.02745 -0.02744 1.29151 A16 2.09107 -0.00016 0.00000 0.00286 0.00283 2.09391 A17 2.06978 -0.00059 0.00000 -0.01043 -0.01042 2.05936 A18 1.69627 0.00148 0.00000 0.02009 0.01992 1.71619 A19 2.09412 -0.00009 0.00000 0.00012 0.00015 2.09427 A20 2.10716 -0.00102 0.00000 -0.01204 -0.01202 2.09514 A21 1.74224 0.00043 0.00000 -0.01935 -0.01948 1.72276 A22 2.00957 0.00075 0.00000 0.00306 0.00273 2.01230 A23 1.26391 0.00010 0.00000 0.02172 0.02177 1.28568 A24 2.02914 0.00056 0.00000 0.02587 0.02585 2.05499 A25 1.12362 0.00102 0.00000 -0.01703 -0.01706 1.10656 A26 1.08668 0.00160 0.00000 0.01656 0.01660 1.10329 D1 -2.96217 0.00024 0.00000 0.00957 0.00960 -2.95258 D2 0.60191 0.00052 0.00000 0.00217 0.00220 0.60411 D3 -0.00399 -0.00005 0.00000 0.01327 0.01329 0.00930 D4 -2.72310 0.00024 0.00000 0.00587 0.00590 -2.71721 D5 0.00327 -0.00010 0.00000 -0.00466 -0.00469 -0.00141 D6 2.99696 -0.00080 0.00000 -0.03143 -0.03140 2.96556 D7 -2.95613 0.00008 0.00000 -0.00950 -0.00950 -2.96563 D8 0.03755 -0.00062 0.00000 -0.03627 -0.03621 0.00134 D9 -1.75290 -0.00004 0.00000 0.00318 0.00324 -1.74966 D10 1.79165 0.00010 0.00000 -0.00516 -0.00509 1.78656 D11 2.93849 -0.00010 0.00000 0.01583 0.01576 2.95425 D12 -0.05404 0.00070 0.00000 0.04369 0.04371 -0.01033 D13 -0.59454 -0.00056 0.00000 -0.00839 -0.00843 -0.60298 D14 2.69611 0.00024 0.00000 0.01947 0.01952 2.71563 D15 1.73846 0.00002 0.00000 0.01223 0.01214 1.75060 D16 -1.77577 -0.00032 0.00000 -0.01007 -0.01009 -1.78586 D17 -0.06650 0.00073 0.00000 0.05703 0.05702 -0.00947 D18 2.65640 -0.00006 0.00000 0.03335 0.03337 2.68976 D19 -1.38043 0.00038 0.00000 0.04261 0.04267 -1.33775 D20 -2.74788 0.00080 0.00000 0.04158 0.04154 -2.70634 D21 -0.02498 0.00000 0.00000 0.01789 0.01788 -0.00710 D22 2.22138 0.00044 0.00000 0.02716 0.02719 2.24857 D23 1.28535 0.00044 0.00000 0.03663 0.03653 1.32188 D24 -2.27494 -0.00035 0.00000 0.01295 0.01287 -2.26207 D25 -0.02858 0.00009 0.00000 0.02221 0.02218 -0.00640 D26 -2.13078 0.00035 0.00000 -0.02522 -0.02547 -2.15624 D27 -0.18967 0.00015 0.00000 -0.03803 -0.03791 -0.22758 D28 2.07481 0.00077 0.00000 -0.02442 -0.02450 2.05031 D29 -2.00537 0.00010 0.00000 -0.03064 -0.03054 -2.03591 D30 2.20957 0.00031 0.00000 -0.03646 -0.03614 2.17342 D31 0.29122 -0.00049 0.00000 -0.04472 -0.04505 0.24617 Item Value Threshold Converged? Maximum Force 0.007414 0.000450 NO RMS Force 0.001133 0.000300 NO Maximum Displacement 0.073432 0.001800 NO RMS Displacement 0.023868 0.001200 NO Predicted change in Energy=-2.316812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167156 0.625136 0.331753 2 6 0 1.189601 0.362951 0.333349 3 6 0 0.218449 3.014083 0.330507 4 6 0 -0.647855 1.937475 0.329518 5 6 0 1.722101 1.322558 -1.478204 6 1 0 2.784259 1.117675 -1.277486 7 1 0 1.197669 0.551953 -2.061835 8 6 0 1.255635 2.623720 -1.475832 9 1 0 1.944982 3.454749 -1.264278 10 1 0 0.364508 2.890148 -2.062418 11 1 0 -0.164419 4.028437 0.151584 12 1 0 1.551814 -0.659310 0.156258 13 1 0 1.179291 2.973151 0.866626 14 1 0 1.897036 1.015870 0.867756 15 1 0 -1.723843 2.101038 0.158590 16 1 0 -0.882290 -0.195366 0.161248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381859 0.000000 3 C 2.419868 2.823411 0.000000 4 C 1.397608 2.419791 1.381872 0.000000 5 C 2.707699 2.118048 2.897181 3.043464 0.000000 6 H 3.397512 2.389001 3.572868 3.877362 1.100202 7 H 2.756332 2.402643 3.569910 3.323281 1.099767 8 C 3.047299 2.896303 2.119197 2.711732 1.382251 9 H 3.874939 3.561212 2.391327 3.400752 2.154455 10 H 3.338413 3.578716 2.400580 2.766554 2.154462 11 H 3.408068 3.911803 1.098870 2.153484 3.679259 12 H 2.153011 1.098898 3.911783 3.407617 2.574542 13 H 2.759019 2.664139 1.101052 2.167850 2.918446 14 H 2.168147 1.101072 2.664422 2.759624 2.372380 15 H 2.152103 3.397006 2.153069 1.101690 3.893541 16 H 1.101686 2.152689 3.397181 2.152274 3.431436 6 7 8 9 10 6 H 0.000000 7 H 1.858094 0.000000 8 C 2.155041 2.153828 0.000000 9 H 2.483238 3.101741 1.100257 0.000000 10 H 3.100480 2.482200 1.099625 1.858414 0.000000 11 H 4.382861 4.340559 2.576483 2.604488 2.545048 12 H 2.594652 2.551963 3.678277 4.370125 4.350963 13 H 3.258209 3.799793 2.369607 2.314946 3.041391 14 H 2.323702 3.047432 2.913585 3.239753 3.800985 15 H 4.832422 3.983113 3.438287 4.161415 3.149093 16 H 4.151820 3.134776 3.898461 4.832074 4.002449 11 12 13 14 15 11 H 0.000000 12 H 4.992039 0.000000 13 H 1.852153 3.719970 0.000000 14 H 3.719954 1.852468 2.084732 0.000000 15 H 2.479258 4.283627 3.112890 3.845942 0.000000 16 H 4.284384 2.477929 3.845410 3.113021 2.445749 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 -1.255801 0.696490 0.286924 2 6 0 -0.386346 1.409866 -0.515994 3 6 0 -0.380870 -1.413537 -0.511854 4 6 0 -1.252508 -0.701112 0.289563 5 6 0 1.451723 0.694844 0.256257 6 1 0 1.997477 1.252695 -0.519242 7 1 0 1.288440 1.238522 1.198191 8 6 0 1.458887 -0.687369 0.249050 9 1 0 2.003298 -1.230467 -0.537860 10 1 0 1.308102 -1.243568 1.185577 11 1 0 -0.266211 -2.497446 -0.372177 12 1 0 -0.276323 2.494579 -0.378627 13 1 0 -0.090406 -1.044964 -1.507896 14 1 0 -0.093268 1.039765 -1.510725 15 1 0 -1.838491 -1.224975 1.061516 16 1 0 -1.843130 1.220767 1.057567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3812351 3.8595425 2.4584802 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2319761573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998989 -0.001167 0.000484 -0.044943 Ang= -5.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111662003340 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0052 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 -0.000161760 0.000271855 0.000028007 2 6 0.000247378 -0.000383375 -0.000021956 3 6 -0.000044259 0.000370195 0.000066511 4 6 0.000037650 -0.000208361 0.000211023 5 6 0.000275853 -0.000862103 0.000031461 6 1 0.000021176 0.000032400 0.000071051 7 1 0.000100048 0.000010755 -0.000079822 8 6 -0.000274118 0.000806685 0.000254567 9 1 0.000013700 0.000023196 -0.000145420 10 1 -0.000007999 0.000010902 -0.000011414 11 1 -0.000054136 -0.000020271 -0.000060995 12 1 -0.000000856 -0.000033204 0.000012493 13 1 -0.000138507 0.000041623 -0.000108477 14 1 -0.000086816 -0.000121663 -0.000216871 15 1 0.000019041 0.000144737 -0.000052769 16 1 0.000053605 -0.000083369 0.000022611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862103 RMS 0.000220951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000979847 RMS 0.000175265 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 16 18 21 22 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 --- -0.32067 0.00154 0.01210 0.01713 0.01805 Eigenvalues --- 0.01829 0.02241 0.02275 0.02707 0.02954 Eigenvalues --- 0.03269 0.03806 0.04093 0.04381 0.05518 Eigenvalues --- 0.06481 0.06901 0.07771 0.09157 0.09332 Eigenvalues --- 0.09652 0.10385 0.10948 0.11291 0.11554 Eigenvalues --- 0.13499 0.19109 0.30184 0.31111 0.31224 Eigenvalues --- 0.34183 0.34802 0.36388 0.36859 0.40015 Eigenvalues --- 0.40237 0.40295 0.41682 0.51293 0.57179 Eigenvalues --- 0.61329 0.76870 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.44977 -0.43165 -0.28525 0.26968 -0.21212 R1 R2 D2 R6 D13 1 0.20398 -0.20374 0.19668 0.19502 -0.18725 RFO step: Lambda0=3.586572300D-08 Lambda=-2.28376735D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01761156 RMS(Int)= 0.00016368 Iteration 2 RMS(Cart)= 0.00019655 RMS(Int)= 0.00003702 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00030 0.00000 0.00057 0.00059 2.61192 R2 2.64110 0.00027 0.00000 -0.00056 -0.00054 2.64056 R3 2.08189 0.00002 0.00000 0.00022 0.00022 2.08211 R4 2.07662 0.00003 0.00000 0.00001 0.00001 2.07663 R5 2.08072 -0.00008 0.00000 -0.00114 -0.00113 2.07959 R6 2.61136 0.00014 0.00000 0.00024 0.00025 2.61161 R7 2.07656 0.00001 0.00000 -0.00002 -0.00002 2.07654 R8 2.08069 -0.00010 0.00000 -0.00073 -0.00075 2.07994 R9 2.08189 0.00001 0.00000 0.00010 0.00010 2.08199 R10 2.07908 0.00003 0.00000 -0.00008 -0.00008 2.07900 R11 2.07826 -0.00001 0.00000 -0.00078 -0.00078 2.07748 R12 2.61208 0.00098 0.00000 0.00377 0.00375 2.61583 R13 4.48315 -0.00009 0.00000 -0.00485 -0.00486 4.47829 R14 2.07918 0.00000 0.00000 -0.00007 -0.00007 2.07912 R15 2.07799 0.00002 0.00000 -0.00002 -0.00002 2.07797 R16 4.47791 -0.00001 0.00000 -0.00341 -0.00340 4.47451 A1 2.11280 0.00034 0.00000 0.00161 0.00160 2.11440 A2 2.09002 -0.00027 0.00000 -0.00272 -0.00272 2.08730 A3 2.06669 -0.00007 0.00000 0.00190 0.00190 2.06859 A4 2.09433 0.00014 0.00000 0.00016 0.00017 2.09450 A5 2.11633 -0.00029 0.00000 -0.00015 -0.00015 2.11618 A6 2.00212 0.00013 0.00000 0.00038 0.00037 2.00248 A7 2.09512 0.00004 0.00000 -0.00091 -0.00089 2.09423 A8 2.11585 -0.00020 0.00000 -0.00001 -0.00005 2.11580 A9 2.00165 0.00014 0.00000 0.00264 0.00265 2.00430 A10 2.11290 0.00034 0.00000 0.00066 0.00063 2.11353 A11 2.06641 -0.00003 0.00000 0.00279 0.00280 2.06921 A12 2.09062 -0.00031 0.00000 -0.00347 -0.00346 2.08716 A13 2.01164 0.00001 0.00000 0.00026 0.00021 2.01184 A14 2.09530 0.00007 0.00000 -0.00264 -0.00260 2.09270 A15 1.29151 -0.00005 0.00000 -0.00837 -0.00830 1.28321 A16 2.09391 -0.00009 0.00000 0.00376 0.00379 2.09770 A17 2.05936 -0.00004 0.00000 -0.01131 -0.01129 2.04807 A18 1.71619 0.00015 0.00000 0.01310 0.01298 1.72916 A19 2.09427 0.00010 0.00000 0.00018 0.00022 2.09449 A20 2.09514 -0.00012 0.00000 0.00061 0.00062 2.09576 A21 1.72276 0.00020 0.00000 -0.01246 -0.01258 1.71019 A22 2.01230 -0.00002 0.00000 -0.00172 -0.00175 2.01055 A23 1.28568 -0.00004 0.00000 0.00937 0.00942 1.29510 A24 2.05499 -0.00005 0.00000 0.00702 0.00707 2.06206 A25 1.10656 0.00028 0.00000 0.00075 0.00078 1.10734 A26 1.10329 0.00030 0.00000 0.00548 0.00550 1.10879 D1 -2.95258 0.00001 0.00000 0.00165 0.00169 -2.95088 D2 0.60411 0.00005 0.00000 0.00049 0.00052 0.60463 D3 0.00930 0.00000 0.00000 0.00701 0.00702 0.01632 D4 -2.71721 0.00004 0.00000 0.00585 0.00585 -2.71135 D5 -0.00141 -0.00001 0.00000 0.00480 0.00481 0.00339 D6 2.96556 -0.00009 0.00000 0.00429 0.00427 2.96983 D7 -2.96563 0.00002 0.00000 -0.00002 0.00000 -2.96563 D8 0.00134 -0.00006 0.00000 -0.00054 -0.00054 0.00080 D9 -1.74966 0.00007 0.00000 -0.00191 -0.00184 -1.75151 D10 1.78656 0.00010 0.00000 -0.00298 -0.00292 1.78364 D11 2.95425 -0.00009 0.00000 0.00005 0.00002 2.95427 D12 -0.01033 -0.00004 0.00000 -0.00005 -0.00006 -0.01039 D13 -0.60298 -0.00010 0.00000 0.00550 0.00547 -0.59751 D14 2.71563 -0.00005 0.00000 0.00540 0.00539 2.72102 D15 1.75060 -0.00006 0.00000 -0.00423 -0.00429 1.74631 D16 -1.78586 -0.00009 0.00000 0.00019 0.00015 -1.78572 D17 -0.00947 0.00008 0.00000 0.02756 0.02757 0.01809 D18 2.68976 -0.00002 0.00000 0.02476 0.02479 2.71456 D19 -1.33775 0.00001 0.00000 0.02367 0.02371 -1.31404 D20 -2.70634 0.00012 0.00000 0.02396 0.02394 -2.68240 D21 -0.00710 0.00002 0.00000 0.02116 0.02117 0.01407 D22 2.24857 0.00005 0.00000 0.02007 0.02009 2.26866 D23 1.32188 0.00010 0.00000 0.02520 0.02516 1.34704 D24 -2.26207 0.00000 0.00000 0.02239 0.02239 -2.23968 D25 -0.00640 0.00003 0.00000 0.02131 0.02131 0.01491 D26 -2.15624 -0.00014 0.00000 -0.03100 -0.03107 -2.18732 D27 -0.22758 -0.00015 0.00000 -0.03334 -0.03328 -0.26086 D28 2.05031 -0.00017 0.00000 -0.02495 -0.02502 2.02529 D29 -2.03591 0.00012 0.00000 -0.02318 -0.02311 -2.05902 D30 2.17342 0.00007 0.00000 -0.02662 -0.02655 2.14688 D31 0.24617 0.00010 0.00000 -0.02808 -0.02810 0.21807 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.065765 0.001800 NO RMS Displacement 0.017606 0.001200 NO Predicted change in Energy=-1.162493D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172654 0.627277 0.329286 2 6 0 1.182569 0.355682 0.330069 3 6 0 0.225093 3.014531 0.333568 4 6 0 -0.646302 1.941871 0.333001 5 6 0 1.734072 1.327059 -1.473916 6 1 0 2.796645 1.142920 -1.256251 7 1 0 1.232471 0.543751 -2.059925 8 6 0 1.245472 2.622176 -1.481018 9 1 0 1.922917 3.466884 -1.286029 10 1 0 0.345555 2.868502 -2.062930 11 1 0 -0.154691 4.030827 0.159223 12 1 0 1.538027 -0.667864 0.146773 13 1 0 1.189865 2.965659 0.861082 14 1 0 1.893742 1.000689 0.867874 15 1 0 -1.721638 2.114709 0.166836 16 1 0 -0.891360 -0.190404 0.159494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382170 0.000000 3 C 2.420166 2.825996 0.000000 4 C 1.397324 2.420903 1.382002 0.000000 5 C 2.716033 2.121813 2.896822 3.051085 0.000000 6 H 3.405371 2.396121 3.555747 3.875297 1.100158 7 H 2.773027 2.397901 3.584463 3.348226 1.099355 8 C 3.044323 2.901894 2.118452 2.707820 1.384235 9 H 3.881240 3.583219 2.389628 3.398207 2.156343 10 H 3.318784 3.569496 2.403963 2.753709 2.156609 11 H 3.407843 3.914606 1.098858 2.153048 3.680343 12 H 2.153399 1.098906 3.913914 3.408326 2.577748 13 H 2.758133 2.663459 1.100656 2.167607 2.904029 14 H 2.167834 1.100471 2.669350 2.761111 2.369808 15 H 2.153648 3.399300 2.151102 1.101741 3.905687 16 H 1.101803 2.151392 3.398290 2.153312 3.444360 6 7 8 9 10 6 H 0.000000 7 H 1.857831 0.000000 8 C 2.155193 2.157580 0.000000 9 H 2.482961 3.101667 1.100221 0.000000 10 H 3.104224 2.488191 1.099613 1.857339 0.000000 11 H 4.365084 4.359877 2.575877 2.592921 2.557188 12 H 2.613720 2.535920 3.682343 4.392858 4.337126 13 H 3.222921 3.794698 2.367806 2.323505 3.045020 14 H 2.312438 3.036129 2.926904 3.274486 3.804631 15 H 4.835746 4.019096 3.431718 4.149937 3.132626 16 H 4.169349 3.158396 3.894603 4.835850 3.978195 11 12 13 14 15 11 H 0.000000 12 H 4.994311 0.000000 13 H 1.853380 3.719401 0.000000 14 H 3.725587 1.852185 2.087246 0.000000 15 H 2.475255 4.285853 3.111743 3.847528 0.000000 16 H 4.285028 2.475893 3.845056 3.110836 2.450095 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 -1.256398 0.694927 0.290721 2 6 0 -0.388475 1.414924 -0.508470 3 6 0 -0.379947 -1.411043 -0.517938 4 6 0 -1.253698 -0.702382 0.284737 5 6 0 1.459242 0.693134 0.244559 6 1 0 2.000195 1.230419 -0.548563 7 1 0 1.310531 1.257326 1.176307 8 6 0 1.453990 -0.690998 0.260555 9 1 0 2.004383 -1.252227 -0.509235 10 1 0 1.287685 -1.230605 1.204121 11 1 0 -0.267381 -2.495809 -0.383405 12 1 0 -0.277746 2.498447 -0.362487 13 1 0 -0.082008 -1.034619 -1.508383 14 1 0 -0.097231 1.052570 -1.505923 15 1 0 -1.841179 -1.233472 1.050662 16 1 0 -1.845530 1.216594 1.061926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776811 3.8555705 2.4542909 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1944864343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000342 0.000086 0.000565 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111670749159 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0052 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 0.000463969 -0.000384977 0.000199106 2 6 -0.000338103 -0.000101810 -0.000154785 3 6 -0.000120042 -0.000013879 -0.000277452 4 6 0.000061949 0.000279437 0.000154953 5 6 -0.000612474 0.001551107 0.000297541 6 1 0.000011734 0.000004487 -0.000105409 7 1 -0.000204360 0.000141489 -0.000089480 8 6 0.000571111 -0.001472351 -0.000100370 9 1 0.000030268 -0.000102114 0.000198946 10 1 0.000103023 -0.000171098 -0.000157850 11 1 0.000057698 0.000014284 0.000048430 12 1 -0.000034061 0.000011857 0.000029474 13 1 -0.000004173 0.000205235 0.000136174 14 1 0.000133715 0.000106685 0.000002950 15 1 -0.000030110 -0.000209590 -0.000034852 16 1 -0.000090146 0.000141237 -0.000147376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551107 RMS 0.000368373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735042 RMS 0.000239115 Search for a saddle point. Step number 29 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 16 18 21 22 24 25 26 27 28 29 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 0 Eigenvalues --- -0.31955 0.00260 0.01263 0.01597 0.01698 Eigenvalues --- 0.01855 0.02172 0.02291 0.02745 0.02930 Eigenvalues --- 0.03304 0.03836 0.04131 0.04424 0.05493 Eigenvalues --- 0.06414 0.06936 0.07730 0.09160 0.09339 Eigenvalues --- 0.09645 0.10353 0.10946 0.11258 0.11546 Eigenvalues --- 0.13603 0.19129 0.30022 0.31111 0.31226 Eigenvalues --- 0.34194 0.34636 0.36181 0.36866 0.40048 Eigenvalues --- 0.40232 0.40296 0.41684 0.50979 0.57881 Eigenvalues --- 0.61532 0.76524 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45189 -0.42931 -0.28049 0.26714 -0.22172 R1 R2 D2 R6 D13 1 0.20541 -0.20372 0.19610 0.19347 -0.18272 RFO step: Lambda0=6.963922077D-07 Lambda=-2.85571491D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01085470 RMS(Int)= 0.00006145 Iteration 2 RMS(Cart)= 0.00007405 RMS(Int)= 0.00001405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61192 -0.00039 0.00000 -0.00052 -0.00052 2.61140 R2 2.64056 0.00012 0.00000 0.00024 0.00024 2.64080 R3 2.08211 -0.00002 0.00000 -0.00007 -0.00007 2.08204 R4 2.07663 -0.00003 0.00000 -0.00003 -0.00003 2.07660 R5 2.07959 0.00014 0.00000 0.00058 0.00058 2.08017 R6 2.61161 0.00003 0.00000 0.00003 0.00004 2.61164 R7 2.07654 -0.00001 0.00000 0.00005 0.00005 2.07660 R8 2.07994 0.00009 0.00000 0.00031 0.00031 2.08024 R9 2.08199 0.00000 0.00000 0.00001 0.00001 2.08199 R10 2.07900 -0.00001 0.00000 0.00013 0.00013 2.07913 R11 2.07748 0.00004 0.00000 0.00053 0.00053 2.07801 R12 2.61583 -0.00174 0.00000 -0.00282 -0.00283 2.61300 R13 4.47829 -0.00004 0.00000 0.00033 0.00033 4.47861 R14 2.07912 -0.00002 0.00000 0.00005 0.00005 2.07916 R15 2.07797 -0.00004 0.00000 0.00011 0.00011 2.07807 R16 4.47451 0.00004 0.00000 0.00471 0.00471 4.47921 A1 2.11440 0.00006 0.00000 -0.00034 -0.00035 2.11405 A2 2.08730 0.00013 0.00000 0.00148 0.00148 2.08878 A3 2.06859 -0.00021 0.00000 -0.00160 -0.00160 2.06699 A4 2.09450 -0.00003 0.00000 -0.00002 -0.00001 2.09448 A5 2.11618 0.00006 0.00000 0.00041 0.00040 2.11659 A6 2.00248 -0.00003 0.00000 -0.00029 -0.00029 2.00219 A7 2.09423 0.00013 0.00000 0.00033 0.00033 2.09456 A8 2.11580 -0.00007 0.00000 -0.00001 -0.00002 2.11578 A9 2.00430 -0.00007 0.00000 -0.00183 -0.00183 2.00247 A10 2.11353 0.00011 0.00000 0.00011 0.00010 2.11364 A11 2.06921 -0.00029 0.00000 -0.00220 -0.00219 2.06702 A12 2.08716 0.00016 0.00000 0.00187 0.00188 2.08903 A13 2.01184 0.00013 0.00000 0.00033 0.00031 2.01216 A14 2.09270 0.00007 0.00000 0.00159 0.00160 2.09430 A15 1.28321 -0.00012 0.00000 0.00358 0.00361 1.28682 A16 2.09770 -0.00027 0.00000 -0.00257 -0.00256 2.09514 A17 2.04807 0.00004 0.00000 0.00758 0.00760 2.05567 A18 1.72916 0.00027 0.00000 -0.00768 -0.00772 1.72144 A19 2.09449 0.00005 0.00000 -0.00020 -0.00018 2.09431 A20 2.09576 -0.00026 0.00000 -0.00108 -0.00107 2.09468 A21 1.71019 0.00030 0.00000 0.00895 0.00890 1.71909 A22 2.01055 0.00017 0.00000 0.00120 0.00118 2.01173 A23 1.29510 -0.00016 0.00000 -0.00599 -0.00597 1.28913 A24 2.06206 0.00000 0.00000 -0.00391 -0.00389 2.05816 A25 1.10734 0.00008 0.00000 -0.00187 -0.00186 1.10548 A26 1.10879 0.00013 0.00000 -0.00200 -0.00200 1.10679 D1 -2.95088 0.00013 0.00000 -0.00189 -0.00188 -2.95276 D2 0.60463 0.00013 0.00000 -0.00209 -0.00207 0.60256 D3 0.01632 -0.00005 0.00000 -0.00517 -0.00517 0.01116 D4 -2.71135 -0.00005 0.00000 -0.00536 -0.00536 -2.71671 D5 0.00339 -0.00001 0.00000 -0.00264 -0.00264 0.00075 D6 2.96983 -0.00010 0.00000 -0.00382 -0.00382 2.96600 D7 -2.96563 0.00014 0.00000 0.00030 0.00031 -2.96532 D8 0.00080 0.00004 0.00000 -0.00087 -0.00087 -0.00007 D9 -1.75151 0.00013 0.00000 0.00250 0.00252 -1.74899 D10 1.78364 0.00013 0.00000 0.00227 0.00229 1.78593 D11 2.95427 -0.00011 0.00000 -0.00116 -0.00118 2.95309 D12 -0.01039 0.00003 0.00000 0.00043 0.00043 -0.00997 D13 -0.59751 -0.00018 0.00000 -0.00588 -0.00589 -0.60340 D14 2.72102 -0.00004 0.00000 -0.00428 -0.00429 2.71673 D15 1.74631 -0.00013 0.00000 0.00335 0.00333 1.74964 D16 -1.78572 -0.00015 0.00000 -0.00068 -0.00070 -1.78642 D17 0.01809 -0.00010 0.00000 -0.01521 -0.01521 0.00288 D18 2.71456 -0.00016 0.00000 -0.01512 -0.01511 2.69945 D19 -1.31404 -0.00008 0.00000 -0.01331 -0.01330 -1.32733 D20 -2.68240 0.00003 0.00000 -0.01362 -0.01363 -2.69602 D21 0.01407 -0.00003 0.00000 -0.01352 -0.01352 0.00055 D22 2.26866 0.00005 0.00000 -0.01171 -0.01171 2.25695 D23 1.34704 -0.00008 0.00000 -0.01529 -0.01531 1.33173 D24 -2.23968 -0.00014 0.00000 -0.01520 -0.01520 -2.25488 D25 0.01491 -0.00006 0.00000 -0.01339 -0.01339 0.00152 D26 -2.18732 0.00005 0.00000 0.01848 0.01845 -2.16886 D27 -0.26086 0.00014 0.00000 0.01950 0.01952 -0.24134 D28 2.02529 0.00004 0.00000 0.01483 0.01480 2.04009 D29 -2.05902 0.00009 0.00000 0.01453 0.01455 -2.04447 D30 2.14688 0.00012 0.00000 0.01695 0.01698 2.16386 D31 0.21807 0.00000 0.00000 0.01798 0.01797 0.23605 Item Value Threshold Converged? Maximum Force 0.001735 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.040475 0.001800 NO RMS Displacement 0.010852 0.001200 NO Predicted change in Energy=-1.399832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168908 0.626064 0.330980 2 6 0 1.186998 0.359327 0.331927 3 6 0 0.221070 3.014806 0.331808 4 6 0 -0.646797 1.939265 0.331362 5 6 0 1.726585 1.324398 -1.476644 6 1 0 2.788843 1.127478 -1.268494 7 1 0 1.211052 0.549239 -2.061924 8 6 0 1.251497 2.622957 -1.477386 9 1 0 1.936360 3.459333 -1.272500 10 1 0 0.357296 2.881239 -2.063018 11 1 0 -0.161207 4.029561 0.153790 12 1 0 1.545918 -0.663766 0.152991 13 1 0 1.182602 2.971996 0.866058 14 1 0 1.896847 1.009300 0.866117 15 1 0 -1.722488 2.106060 0.161336 16 1 0 -0.885885 -0.192989 0.160732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381894 0.000000 3 C 2.420366 2.825702 0.000000 4 C 1.397453 2.420539 1.382021 0.000000 5 C 2.710732 2.119776 2.897336 3.046291 0.000000 6 H 3.399709 2.391090 3.566011 3.875843 1.100226 7 H 2.763364 2.401493 3.576177 3.333406 1.099636 8 C 3.045541 2.898585 2.118610 2.709709 1.382738 9 H 3.876947 3.570122 2.390321 3.399365 2.154908 10 H 3.330755 3.575502 2.402413 2.761987 2.154656 11 H 3.408114 3.914078 1.098887 2.153292 3.679671 12 H 2.153131 1.098891 3.913961 3.408165 2.577043 13 H 2.759762 2.666713 1.100818 2.167749 2.915262 14 H 2.168083 1.100776 2.667540 2.760602 2.369980 15 H 2.152388 3.397835 2.152277 1.101744 3.897445 16 H 1.101766 2.152024 3.397730 2.152391 3.436345 6 7 8 9 10 6 H 0.000000 7 H 1.858310 0.000000 8 C 2.154884 2.154908 0.000000 9 H 2.482799 3.101276 1.100246 0.000000 10 H 3.101511 2.483371 1.099669 1.858105 0.000000 11 H 4.375816 4.348002 2.575849 2.599856 2.549847 12 H 2.602698 2.547423 3.680674 4.380002 4.346329 13 H 3.246316 3.800479 2.370296 2.319285 3.044479 14 H 2.316503 3.042268 2.917596 3.252370 3.801868 15 H 4.832612 3.996528 3.434702 4.156249 3.142316 16 H 4.158118 3.144558 3.896329 4.833082 3.992673 11 12 13 14 15 11 H 0.000000 12 H 4.994156 0.000000 13 H 1.852456 3.722799 0.000000 14 H 3.723570 1.852255 2.088617 0.000000 15 H 2.477400 4.284213 3.112238 3.846970 0.000000 16 H 4.284289 2.476966 3.846200 3.112341 2.446534 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 -1.255926 0.695675 0.288245 2 6 0 -0.387542 1.412428 -0.512884 3 6 0 -0.380205 -1.413264 -0.514040 4 6 0 -1.252743 -0.701774 0.287484 5 6 0 1.454559 0.694335 0.251614 6 1 0 1.997554 1.244252 -0.531486 7 1 0 1.297601 1.245757 1.189962 8 6 0 1.456717 -0.688400 0.253292 9 1 0 2.003686 -1.238535 -0.526911 10 1 0 1.300919 -1.237610 1.193168 11 1 0 -0.266033 -2.497337 -0.375102 12 1 0 -0.278364 2.496803 -0.372273 13 1 0 -0.088370 -1.043157 -1.508853 14 1 0 -0.093555 1.045453 -1.508178 15 1 0 -1.838477 -1.228076 1.058043 16 1 0 -1.844125 1.218451 1.059358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783721 3.8589791 2.4566103 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2155721111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 -0.000101 -0.000434 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111656402936 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0052 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 0.000053116 -0.000038888 0.000148851 2 6 0.000002040 -0.000204473 -0.000062666 3 6 -0.000193310 0.000092245 -0.000017932 4 6 0.000087913 0.000088152 0.000058648 5 6 0.000083188 -0.000221970 0.000127931 6 1 0.000003616 0.000001908 -0.000054653 7 1 0.000016378 0.000037277 -0.000038137 8 6 -0.000030380 0.000222563 0.000025338 9 1 0.000001424 -0.000006075 0.000016498 10 1 0.000017661 -0.000008199 -0.000013620 11 1 -0.000012399 -0.000008001 -0.000021496 12 1 -0.000014328 -0.000005306 -0.000022079 13 1 -0.000003536 0.000050983 -0.000074139 14 1 -0.000013690 -0.000014499 -0.000031132 15 1 -0.000001586 0.000023110 -0.000013266 16 1 0.000003891 -0.000008828 -0.000028146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222563 RMS 0.000076443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252953 RMS 0.000081556 Search for a saddle point. Step number 30 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 16 18 21 22 24 25 26 27 28 29 30 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 0 0 Eigenvalues --- -0.31965 0.00211 0.01278 0.01691 0.01742 Eigenvalues --- 0.01882 0.02150 0.02328 0.02762 0.02871 Eigenvalues --- 0.03305 0.03872 0.04140 0.04464 0.05479 Eigenvalues --- 0.06350 0.06940 0.07787 0.09159 0.09344 Eigenvalues --- 0.09628 0.10352 0.10978 0.11219 0.11580 Eigenvalues --- 0.13554 0.19108 0.29573 0.31111 0.31202 Eigenvalues --- 0.34195 0.34465 0.36086 0.36857 0.40034 Eigenvalues --- 0.40246 0.40297 0.41681 0.51277 0.58237 Eigenvalues --- 0.61621 0.75910 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45367 -0.42974 -0.27756 0.26722 -0.21872 R1 R2 D2 R6 D13 1 0.20487 -0.20356 0.19674 0.19371 -0.18526 RFO step: Lambda0=5.187009813D-08 Lambda=-1.84334357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329797 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 0.00004 0.00000 0.00036 0.00036 2.61176 R2 2.64080 0.00022 0.00000 0.00007 0.00007 2.64088 R3 2.08204 0.00001 0.00000 0.00002 0.00002 2.08206 R4 2.07660 0.00000 0.00000 -0.00005 -0.00005 2.07655 R5 2.08017 0.00003 0.00000 -0.00014 -0.00014 2.08003 R6 2.61164 -0.00001 0.00000 -0.00001 -0.00001 2.61163 R7 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R8 2.08024 0.00004 0.00000 -0.00011 -0.00010 2.08014 R9 2.08199 0.00001 0.00000 0.00009 0.00009 2.08208 R10 2.07913 -0.00001 0.00000 -0.00003 -0.00003 2.07909 R11 2.07801 -0.00001 0.00000 -0.00010 -0.00010 2.07791 R12 2.61300 0.00025 0.00000 0.00078 0.00078 2.61378 R13 4.47861 -0.00001 0.00000 -0.00070 -0.00070 4.47791 R14 2.07916 0.00000 0.00000 -0.00001 -0.00001 2.07915 R15 2.07807 -0.00001 0.00000 -0.00010 -0.00010 2.07797 R16 4.47921 -0.00004 0.00000 -0.00240 -0.00240 4.47681 A1 2.11405 0.00017 0.00000 -0.00013 -0.00013 2.11392 A2 2.08878 -0.00009 0.00000 -0.00020 -0.00020 2.08858 A3 2.06699 -0.00008 0.00000 0.00028 0.00028 2.06727 A4 2.09448 0.00005 0.00000 0.00022 0.00022 2.09471 A5 2.11659 -0.00015 0.00000 -0.00118 -0.00118 2.11541 A6 2.00219 0.00008 0.00000 0.00081 0.00081 2.00300 A7 2.09456 0.00005 0.00000 -0.00022 -0.00022 2.09435 A8 2.11578 -0.00013 0.00000 0.00011 0.00011 2.11589 A9 2.00247 0.00007 0.00000 0.00024 0.00024 2.00271 A10 2.11364 0.00020 0.00000 0.00067 0.00066 2.11430 A11 2.06702 -0.00008 0.00000 0.00011 0.00011 2.06713 A12 2.08903 -0.00012 0.00000 -0.00069 -0.00069 2.08835 A13 2.01216 0.00001 0.00000 -0.00049 -0.00049 2.01167 A14 2.09430 0.00006 0.00000 0.00004 0.00004 2.09433 A15 1.28682 -0.00001 0.00000 0.00213 0.00213 1.28895 A16 2.09514 -0.00010 0.00000 0.00017 0.00017 2.09531 A17 2.05567 -0.00001 0.00000 0.00131 0.00131 2.05698 A18 1.72144 0.00011 0.00000 -0.00242 -0.00243 1.71901 A19 2.09431 0.00007 0.00000 -0.00040 -0.00040 2.09391 A20 2.09468 -0.00009 0.00000 0.00062 0.00062 2.09530 A21 1.71909 0.00013 0.00000 0.00267 0.00267 1.72175 A22 2.01173 0.00002 0.00000 -0.00007 -0.00007 2.01166 A23 1.28913 -0.00006 0.00000 -0.00145 -0.00145 1.28768 A24 2.05816 -0.00003 0.00000 -0.00219 -0.00219 2.05598 A25 1.10548 0.00021 0.00000 0.00136 0.00136 1.10684 A26 1.10679 0.00020 0.00000 -0.00020 -0.00020 1.10659 D1 -2.95276 0.00005 0.00000 0.00088 0.00088 -2.95188 D2 0.60256 0.00007 0.00000 0.00110 0.00110 0.60365 D3 0.01116 -0.00001 0.00000 0.00057 0.00057 0.01172 D4 -2.71671 0.00002 0.00000 0.00078 0.00078 -2.71593 D5 0.00075 -0.00001 0.00000 -0.00198 -0.00198 -0.00122 D6 2.96600 -0.00005 0.00000 -0.00147 -0.00147 2.96454 D7 -2.96532 0.00004 0.00000 -0.00162 -0.00162 -2.96694 D8 -0.00007 0.00001 0.00000 -0.00111 -0.00111 -0.00118 D9 -1.74899 0.00001 0.00000 -0.00044 -0.00044 -1.74943 D10 1.78593 0.00004 0.00000 -0.00013 -0.00013 1.78579 D11 2.95309 -0.00004 0.00000 -0.00020 -0.00020 2.95289 D12 -0.00997 -0.00001 0.00000 -0.00080 -0.00080 -0.01076 D13 -0.60340 -0.00006 0.00000 0.00023 0.00023 -0.60317 D14 2.71673 -0.00002 0.00000 -0.00037 -0.00037 2.71636 D15 1.74964 -0.00002 0.00000 0.00046 0.00045 1.75009 D16 -1.78642 -0.00004 0.00000 0.00077 0.00076 -1.78565 D17 0.00288 -0.00003 0.00000 -0.00477 -0.00477 -0.00189 D18 2.69945 -0.00005 0.00000 -0.00440 -0.00440 2.69505 D19 -1.32733 -0.00004 0.00000 -0.00458 -0.00458 -1.33191 D20 -2.69602 0.00003 0.00000 -0.00391 -0.00391 -2.69994 D21 0.00055 0.00002 0.00000 -0.00354 -0.00354 -0.00299 D22 2.25695 0.00002 0.00000 -0.00372 -0.00372 2.25323 D23 1.33173 0.00002 0.00000 -0.00366 -0.00366 1.32807 D24 -2.25488 0.00000 0.00000 -0.00329 -0.00329 -2.25817 D25 0.00152 0.00001 0.00000 -0.00347 -0.00347 -0.00195 D26 -2.16886 -0.00005 0.00000 0.00532 0.00531 -2.16355 D27 -0.24134 -0.00004 0.00000 0.00558 0.00558 -0.23577 D28 2.04009 -0.00009 0.00000 0.00465 0.00465 2.04474 D29 -2.04447 0.00010 0.00000 0.00489 0.00490 -2.03958 D30 2.16386 0.00007 0.00000 0.00599 0.00599 2.16985 D31 0.23605 0.00007 0.00000 0.00649 0.00649 0.24253 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010192 0.001800 NO RMS Displacement 0.003298 0.001200 NO Predicted change in Energy=-8.972975D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168395 0.625379 0.332226 2 6 0 1.187923 0.359755 0.331815 3 6 0 0.219141 3.015009 0.330972 4 6 0 -0.647237 1.938274 0.331094 5 6 0 1.725258 1.323501 -1.477490 6 1 0 2.787478 1.123249 -1.272431 7 1 0 1.206361 0.550250 -2.062219 8 6 0 1.253947 2.623874 -1.476310 9 1 0 1.941313 3.457465 -1.268498 10 1 0 0.361395 2.886633 -2.062364 11 1 0 -0.164632 4.028953 0.151563 12 1 0 1.547727 -0.663069 0.153278 13 1 0 1.180517 2.974077 0.865536 14 1 0 1.896786 1.011341 0.865198 15 1 0 -1.723067 2.104232 0.160820 16 1 0 -0.884734 -0.194655 0.163947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382083 0.000000 3 C 2.420850 2.826467 0.000000 4 C 1.397492 2.420648 1.382017 0.000000 5 C 2.710787 2.119226 2.898296 3.045924 0.000000 6 H 3.399997 2.390628 3.570156 3.877219 1.100209 7 H 2.762057 2.401671 3.574493 3.330222 1.099582 8 C 3.047596 2.898260 2.118980 2.711320 1.383151 9 H 3.877356 3.567128 2.391640 3.401062 2.155031 10 H 3.335867 3.577758 2.400994 2.765026 2.155361 11 H 3.408367 3.914704 1.098886 2.153155 3.680349 12 H 2.153415 1.098865 3.914713 3.408295 2.576312 13 H 2.760500 2.668256 1.100762 2.167764 2.917347 14 H 2.167487 1.100704 2.667317 2.759806 2.369610 15 H 2.152531 3.397985 2.151892 1.101791 3.896735 16 H 1.101778 2.152082 3.398291 2.152610 3.436738 6 7 8 9 10 6 H 0.000000 7 H 1.857962 0.000000 8 C 2.155263 2.155336 0.000000 9 H 2.482857 3.101942 1.100241 0.000000 10 H 3.101515 2.484482 1.099614 1.858013 0.000000 11 H 4.380163 4.345322 2.576156 2.603492 2.546188 12 H 2.600107 2.548941 3.680470 4.376660 4.349349 13 H 3.252506 3.800967 2.369024 2.316587 3.041580 14 H 2.318472 3.042870 2.914818 3.246253 3.800627 15 H 4.833379 3.992281 3.436981 4.159551 3.146377 16 H 4.157546 3.143783 3.899808 4.834916 4.000454 11 12 13 14 15 11 H 0.000000 12 H 4.994722 0.000000 13 H 1.852551 3.724377 0.000000 14 H 3.723533 1.852653 2.089348 0.000000 15 H 2.476561 4.284403 3.111921 3.846283 0.000000 16 H 4.284573 2.477174 3.846862 3.111757 2.446977 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 -1.257179 0.695381 0.286863 2 6 0 -0.387658 1.411949 -0.513525 3 6 0 -0.379638 -1.414506 -0.512396 4 6 0 -1.252610 -0.702102 0.287837 5 6 0 1.453406 0.695743 0.253711 6 1 0 1.997393 1.249240 -0.526147 7 1 0 1.293554 1.244050 1.193332 8 6 0 1.458422 -0.687396 0.251098 9 1 0 2.005069 -1.233597 -0.532083 10 1 0 1.305371 -1.240400 1.189134 11 1 0 -0.264951 -2.498246 -0.371310 12 1 0 -0.278962 2.496455 -0.373760 13 1 0 -0.087673 -1.045947 -1.507683 14 1 0 -0.092842 1.043395 -1.507909 15 1 0 -1.838276 -1.228159 1.058683 16 1 0 -1.847136 1.218800 1.056213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780479 3.8580410 2.4553343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2069308209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000099 -0.000355 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655950383 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0052 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 0.000111216 0.000059284 0.000036124 2 6 -0.000142299 -0.000044959 -0.000103194 3 6 -0.000064405 0.000026053 -0.000107686 4 6 0.000054485 -0.000020938 0.000090583 5 6 -0.000084760 0.000114803 0.000183634 6 1 0.000009750 0.000034045 0.000004704 7 1 -0.000016375 0.000060869 -0.000101755 8 6 0.000034652 -0.000162455 0.000105745 9 1 0.000005622 -0.000013853 -0.000015602 10 1 0.000007959 -0.000067730 -0.000040578 11 1 0.000006205 -0.000002509 -0.000010895 12 1 -0.000016867 0.000000499 0.000011575 13 1 -0.000001175 0.000052393 0.000002726 14 1 0.000097398 -0.000034216 -0.000007500 15 1 0.000002668 -0.000028653 -0.000005632 16 1 -0.000004075 0.000027366 -0.000042250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183634 RMS 0.000066274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196254 RMS 0.000056940 Search for a saddle point. Step number 31 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 16 18 21 22 24 25 26 27 28 29 30 31 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 0 0 0 Eigenvalues --- -0.31933 0.00264 0.01342 0.01669 0.01753 Eigenvalues --- 0.01878 0.02156 0.02373 0.02723 0.02783 Eigenvalues --- 0.03346 0.03862 0.04101 0.04524 0.05473 Eigenvalues --- 0.06332 0.06943 0.07851 0.09161 0.09346 Eigenvalues --- 0.09621 0.10396 0.11003 0.11174 0.11581 Eigenvalues --- 0.13543 0.19100 0.28560 0.31111 0.31181 Eigenvalues --- 0.34129 0.34196 0.35964 0.36850 0.39982 Eigenvalues --- 0.40261 0.40298 0.41680 0.51447 0.58428 Eigenvalues --- 0.61668 0.74376 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45536 -0.42956 -0.27473 0.26633 -0.21835 R1 R2 D2 R6 D13 1 0.20455 -0.20364 0.19618 0.19338 -0.18559 RFO step: Lambda0=8.492499037D-09 Lambda=-1.42189866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081230 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61176 -0.00008 0.00000 -0.00049 -0.00049 2.61127 R2 2.64088 -0.00002 0.00000 -0.00018 -0.00018 2.64069 R3 2.08206 -0.00001 0.00000 0.00004 0.00004 2.08210 R4 2.07655 -0.00001 0.00000 0.00004 0.00004 2.07659 R5 2.08003 0.00007 0.00000 0.00024 0.00024 2.08027 R6 2.61163 -0.00003 0.00000 -0.00032 -0.00032 2.61131 R7 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R8 2.08014 0.00002 0.00000 0.00000 0.00000 2.08014 R9 2.08208 -0.00001 0.00000 0.00003 0.00003 2.08211 R10 2.07909 0.00000 0.00000 0.00006 0.00006 2.07916 R11 2.07791 0.00002 0.00000 0.00016 0.00016 2.07807 R12 2.61378 -0.00020 0.00000 -0.00077 -0.00077 2.61301 R13 4.47791 -0.00007 0.00000 -0.00144 -0.00144 4.47647 R14 2.07915 -0.00001 0.00000 0.00000 0.00000 2.07915 R15 2.07797 0.00000 0.00000 0.00008 0.00008 2.07805 R16 4.47681 -0.00005 0.00000 0.00004 0.00004 4.47685 A1 2.11392 0.00013 0.00000 0.00059 0.00059 2.11451 A2 2.08858 -0.00004 0.00000 0.00003 0.00003 2.08861 A3 2.06727 -0.00009 0.00000 -0.00069 -0.00069 2.06658 A4 2.09471 0.00000 0.00000 -0.00022 -0.00022 2.09449 A5 2.11541 -0.00001 0.00000 0.00089 0.00089 2.11630 A6 2.00300 0.00000 0.00000 -0.00051 -0.00051 2.00249 A7 2.09435 0.00003 0.00000 0.00003 0.00003 2.09438 A8 2.11589 -0.00002 0.00000 0.00070 0.00070 2.11659 A9 2.00271 -0.00001 0.00000 -0.00043 -0.00043 2.00228 A10 2.11430 0.00008 0.00000 0.00019 0.00019 2.11450 A11 2.06713 -0.00008 0.00000 -0.00063 -0.00063 2.06650 A12 2.08835 -0.00001 0.00000 0.00028 0.00028 2.08863 A13 2.01167 0.00006 0.00000 0.00044 0.00044 2.01210 A14 2.09433 0.00004 0.00000 0.00004 0.00004 2.09437 A15 1.28895 -0.00004 0.00000 -0.00068 -0.00068 1.28827 A16 2.09531 -0.00013 0.00000 -0.00083 -0.00083 2.09447 A17 2.05698 0.00003 0.00000 0.00135 0.00135 2.05832 A18 1.71901 0.00011 0.00000 0.00025 0.00025 1.71927 A19 2.09391 0.00004 0.00000 0.00014 0.00014 2.09405 A20 2.09530 -0.00011 0.00000 -0.00058 -0.00058 2.09472 A21 1.72175 0.00011 0.00000 0.00098 0.00098 1.72274 A22 2.01166 0.00004 0.00000 0.00024 0.00024 2.01191 A23 1.28768 -0.00004 0.00000 -0.00083 -0.00083 1.28685 A24 2.05598 0.00000 0.00000 0.00029 0.00029 2.05627 A25 1.10684 0.00000 0.00000 0.00029 0.00029 1.10713 A26 1.10659 -0.00002 0.00000 0.00019 0.00019 1.10678 D1 -2.95188 0.00005 0.00000 -0.00070 -0.00070 -2.95258 D2 0.60365 0.00006 0.00000 -0.00104 -0.00104 0.60261 D3 0.01172 -0.00001 0.00000 -0.00114 -0.00114 0.01058 D4 -2.71593 0.00001 0.00000 -0.00149 -0.00149 -2.71742 D5 -0.00122 0.00002 0.00000 0.00049 0.00049 -0.00074 D6 2.96454 -0.00004 0.00000 -0.00050 -0.00050 2.96404 D7 -2.96694 0.00007 0.00000 0.00086 0.00086 -2.96608 D8 -0.00118 0.00001 0.00000 -0.00013 -0.00012 -0.00131 D9 -1.74943 0.00006 0.00000 0.00071 0.00071 -1.74872 D10 1.78579 0.00007 0.00000 0.00034 0.00034 1.78613 D11 2.95289 -0.00008 0.00000 -0.00113 -0.00113 2.95175 D12 -0.01076 -0.00001 0.00000 -0.00005 -0.00005 -0.01081 D13 -0.60317 -0.00009 0.00000 -0.00038 -0.00038 -0.60355 D14 2.71636 -0.00002 0.00000 0.00071 0.00071 2.71707 D15 1.75009 -0.00007 0.00000 -0.00064 -0.00064 1.74945 D16 -1.78565 -0.00007 0.00000 0.00016 0.00016 -1.78549 D17 -0.00189 0.00000 0.00000 -0.00030 -0.00030 -0.00219 D18 2.69505 -0.00005 0.00000 -0.00075 -0.00075 2.69430 D19 -1.33191 -0.00001 0.00000 0.00011 0.00011 -1.33180 D20 -2.69994 0.00007 0.00000 0.00051 0.00051 -2.69943 D21 -0.00299 0.00002 0.00000 0.00006 0.00006 -0.00293 D22 2.25323 0.00005 0.00000 0.00092 0.00092 2.25415 D23 1.32807 0.00001 0.00000 -0.00095 -0.00095 1.32712 D24 -2.25817 -0.00003 0.00000 -0.00140 -0.00140 -2.25957 D25 -0.00195 0.00000 0.00000 -0.00054 -0.00054 -0.00249 D26 -2.16355 -0.00006 0.00000 -0.00051 -0.00051 -2.16406 D27 -0.23577 -0.00002 0.00000 -0.00048 -0.00048 -0.23624 D28 2.04474 -0.00007 0.00000 -0.00047 -0.00047 2.04426 D29 -2.03958 0.00004 0.00000 0.00103 0.00103 -2.03855 D30 2.16985 0.00002 0.00000 0.00114 0.00114 2.17099 D31 0.24253 -0.00001 0.00000 0.00128 0.00128 0.24381 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002964 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-7.066717D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167838 0.625721 0.332165 2 6 0 1.188145 0.359724 0.331850 3 6 0 0.218743 3.015406 0.331377 4 6 0 -0.647017 1.938390 0.331502 5 6 0 1.724853 1.323285 -1.477191 6 1 0 2.787062 1.122698 -1.272234 7 1 0 1.205509 0.550946 -2.062889 8 6 0 1.254012 2.623397 -1.475850 9 1 0 1.941434 3.456865 -1.267748 10 1 0 0.361815 2.885995 -2.062593 11 1 0 -0.165381 4.029116 0.151275 12 1 0 1.547413 -0.663357 0.153574 13 1 0 1.180302 2.975646 0.865703 14 1 0 1.898062 1.010916 0.864574 15 1 0 -1.722899 2.103460 0.160601 16 1 0 -0.884434 -0.193938 0.163020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381826 0.000000 3 C 2.420752 2.827081 0.000000 4 C 1.397395 2.420745 1.381848 0.000000 5 C 2.709731 2.118758 2.898716 3.045569 0.000000 6 H 3.398899 2.389927 3.570739 3.876883 1.100242 7 H 2.761875 2.402424 3.574881 3.330159 1.099667 8 C 3.046521 2.897643 2.119322 2.711027 1.382745 9 H 3.876097 3.566293 2.391600 3.400507 2.154748 10 H 3.335302 3.577461 2.401731 2.765391 2.154676 11 H 3.408200 3.915237 1.098907 2.153043 3.680544 12 H 2.153068 1.098885 3.915389 3.408264 2.576359 13 H 2.761212 2.669852 1.100763 2.168033 2.918215 14 H 2.167896 1.100831 2.668781 2.760761 2.368848 15 H 2.152060 3.397664 2.151925 1.101806 3.895898 16 H 1.101799 2.151890 3.397828 2.152109 3.435206 6 7 8 9 10 6 H 0.000000 7 H 1.858318 0.000000 8 C 2.154948 2.154534 0.000000 9 H 2.482629 3.101322 1.100239 0.000000 10 H 3.100921 2.482795 1.099655 1.858190 0.000000 11 H 4.380704 4.345058 2.576483 2.603798 2.546738 12 H 2.599932 2.550320 3.680198 4.376258 4.349130 13 H 3.253593 3.802164 2.369047 2.315709 3.041854 14 H 2.317060 3.043229 2.914186 3.245204 3.800564 15 H 4.832666 3.991212 3.436613 4.159233 3.146583 16 H 4.156125 3.142831 3.898234 4.833321 3.999060 11 12 13 14 15 11 H 0.000000 12 H 4.995295 0.000000 13 H 1.852315 3.726156 0.000000 14 H 3.725067 1.852475 2.091732 0.000000 15 H 2.476712 4.283721 3.112306 3.847153 0.000000 16 H 4.283849 2.476757 3.847488 3.112256 2.445622 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 -1.254264 0.699387 0.286694 2 6 0 -0.382894 1.413262 -0.513644 3 6 0 -0.384676 -1.413818 -0.512193 4 6 0 -1.254866 -0.698008 0.287738 5 6 0 1.455253 0.691087 0.253698 6 1 0 2.000930 1.243034 -0.526124 7 1 0 1.297882 1.239003 1.194065 8 6 0 1.455904 -0.691654 0.250874 9 1 0 2.000482 -1.239587 -0.532535 10 1 0 1.301830 -1.243784 1.189306 11 1 0 -0.273343 -2.497814 -0.370218 12 1 0 -0.271252 2.497480 -0.373798 13 1 0 -0.091043 -1.047358 -1.507766 14 1 0 -0.088326 1.044372 -1.508117 15 1 0 -1.841990 -1.221251 1.059410 16 1 0 -1.841915 1.224369 1.056773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775394 3.8594595 2.4557755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2121344369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000054 -0.000032 0.001633 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655389739 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0052 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 -0.000055363 -0.000074817 0.000096530 2 6 0.000099191 -0.000097971 -0.000025314 3 6 -0.000033571 0.000155682 -0.000075767 4 6 -0.000020085 0.000057228 0.000031538 5 6 0.000093098 -0.000220306 0.000024808 6 1 -0.000004727 -0.000001206 -0.000008565 7 1 0.000038922 0.000007034 -0.000023968 8 6 -0.000050070 0.000240786 -0.000018122 9 1 -0.000014177 0.000007925 -0.000007579 10 1 -0.000004987 -0.000008439 0.000019402 11 1 -0.000008247 -0.000005633 -0.000004032 12 1 -0.000005293 -0.000004024 -0.000013785 13 1 -0.000016317 -0.000015497 0.000006058 14 1 -0.000021917 -0.000047173 0.000000509 15 1 -0.000005216 0.000025571 0.000015220 16 1 0.000008760 -0.000019161 -0.000016933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240786 RMS 0.000064669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274457 RMS 0.000059840 Search for a saddle point. Step number 32 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 16 18 21 22 24 25 26 27 28 29 30 31 32 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 0 0 0 0 Eigenvalues --- -0.31969 0.00067 0.01211 0.01578 0.01732 Eigenvalues --- 0.01853 0.02143 0.02325 0.02379 0.02820 Eigenvalues --- 0.03347 0.03849 0.04101 0.04613 0.05477 Eigenvalues --- 0.06463 0.06967 0.07877 0.09161 0.09353 Eigenvalues --- 0.09627 0.10531 0.11007 0.11273 0.11707 Eigenvalues --- 0.13517 0.19134 0.27524 0.31111 0.31190 Eigenvalues --- 0.33851 0.34198 0.36014 0.36849 0.39933 Eigenvalues --- 0.40290 0.40333 0.41681 0.51802 0.58839 Eigenvalues --- 0.61722 0.74048 Eigenvectors required to have negative eigenvalues: A26 A25 R12 R13 R16 1 0.45841 0.43222 -0.26569 0.26536 0.21607 R1 R2 D2 R6 D13 1 -0.20410 0.20336 -0.19938 -0.19344 0.18420 RFO step: Lambda0=6.510204043D-09 Lambda=-6.46670849D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118377 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00012 0.00000 0.00029 0.00029 2.61156 R2 2.64069 0.00021 0.00000 0.00027 0.00027 2.64097 R3 2.08210 0.00001 0.00000 0.00006 0.00006 2.08215 R4 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 2.08027 -0.00001 0.00000 -0.00018 -0.00018 2.08009 R6 2.61131 0.00007 0.00000 0.00021 0.00021 2.61153 R7 2.07663 0.00000 0.00000 -0.00001 -0.00001 2.07663 R8 2.08014 0.00002 0.00000 -0.00011 -0.00011 2.08003 R9 2.08211 0.00001 0.00000 0.00007 0.00007 2.08218 R10 2.07916 -0.00001 0.00000 -0.00001 -0.00001 2.07914 R11 2.07807 -0.00001 0.00000 -0.00012 -0.00012 2.07795 R12 2.61301 0.00027 0.00000 0.00069 0.00069 2.61370 R13 4.47647 0.00003 0.00000 -0.00190 -0.00190 4.47457 R14 2.07915 0.00000 0.00000 -0.00003 -0.00003 2.07912 R15 2.07805 -0.00001 0.00000 -0.00012 -0.00012 2.07793 R16 4.47685 0.00000 0.00000 -0.00095 -0.00095 4.47590 A1 2.11451 0.00008 0.00000 0.00018 0.00018 2.11470 A2 2.08861 -0.00006 0.00000 -0.00020 -0.00020 2.08842 A3 2.06658 -0.00002 0.00000 -0.00014 -0.00014 2.06644 A4 2.09449 0.00003 0.00000 -0.00007 -0.00007 2.09441 A5 2.11630 -0.00009 0.00000 -0.00003 -0.00003 2.11627 A6 2.00249 0.00005 0.00000 0.00015 0.00015 2.00264 A7 2.09438 0.00003 0.00000 -0.00019 -0.00019 2.09420 A8 2.11659 -0.00010 0.00000 -0.00008 -0.00008 2.11651 A9 2.00228 0.00005 0.00000 0.00024 0.00024 2.00252 A10 2.11450 0.00011 0.00000 0.00044 0.00044 2.11494 A11 2.06650 -0.00003 0.00000 -0.00017 -0.00017 2.06632 A12 2.08863 -0.00008 0.00000 -0.00037 -0.00037 2.08826 A13 2.01210 -0.00001 0.00000 -0.00022 -0.00022 2.01188 A14 2.09437 0.00003 0.00000 -0.00028 -0.00028 2.09409 A15 1.28827 -0.00001 0.00000 -0.00040 -0.00040 1.28786 A16 2.09447 -0.00004 0.00000 0.00033 0.00033 2.09481 A17 2.05832 -0.00002 0.00000 0.00101 0.00101 2.05933 A18 1.71927 0.00006 0.00000 -0.00043 -0.00043 1.71884 A19 2.09405 0.00004 0.00000 -0.00033 -0.00033 2.09372 A20 2.09472 -0.00003 0.00000 0.00037 0.00037 2.09509 A21 1.72274 0.00006 0.00000 0.00114 0.00114 1.72388 A22 2.01191 0.00000 0.00000 -0.00004 -0.00004 2.01187 A23 1.28685 -0.00003 0.00000 -0.00121 -0.00121 1.28564 A24 2.05627 -0.00002 0.00000 -0.00036 -0.00036 2.05591 A25 1.10713 0.00012 0.00000 0.00046 0.00046 1.10759 A26 1.10678 0.00014 0.00000 0.00093 0.00093 1.10771 D1 -2.95258 0.00002 0.00000 -0.00019 -0.00019 -2.95277 D2 0.60261 0.00005 0.00000 -0.00038 -0.00038 0.60224 D3 0.01058 0.00000 0.00000 -0.00123 -0.00123 0.00935 D4 -2.71742 0.00002 0.00000 -0.00141 -0.00141 -2.71883 D5 -0.00074 0.00000 0.00000 -0.00008 -0.00008 -0.00082 D6 2.96404 -0.00001 0.00000 -0.00077 -0.00077 2.96327 D7 -2.96608 0.00003 0.00000 0.00095 0.00095 -2.96513 D8 -0.00131 0.00002 0.00000 0.00026 0.00026 -0.00104 D9 -1.74872 -0.00001 0.00000 0.00012 0.00012 -1.74859 D10 1.78613 0.00002 0.00000 0.00000 0.00000 1.78613 D11 2.95175 0.00000 0.00000 -0.00096 -0.00096 2.95079 D12 -0.01081 0.00000 0.00000 -0.00029 -0.00029 -0.01110 D13 -0.60355 -0.00004 0.00000 -0.00099 -0.00099 -0.60453 D14 2.71707 -0.00004 0.00000 -0.00031 -0.00031 2.71676 D15 1.74945 0.00002 0.00000 0.00065 0.00065 1.75010 D16 -1.78549 -0.00002 0.00000 0.00054 0.00054 -1.78495 D17 -0.00219 -0.00001 0.00000 -0.00105 -0.00105 -0.00324 D18 2.69430 -0.00001 0.00000 -0.00105 -0.00105 2.69325 D19 -1.33180 -0.00001 0.00000 -0.00028 -0.00028 -1.33209 D20 -2.69943 0.00002 0.00000 -0.00057 -0.00057 -2.69999 D21 -0.00293 0.00002 0.00000 -0.00056 -0.00057 -0.00350 D22 2.25415 0.00002 0.00000 0.00020 0.00020 2.25435 D23 1.32712 0.00002 0.00000 -0.00176 -0.00176 1.32536 D24 -2.25957 0.00002 0.00000 -0.00176 -0.00176 -2.26133 D25 -0.00249 0.00001 0.00000 -0.00099 -0.00099 -0.00348 D26 -2.16406 -0.00003 0.00000 0.00042 0.00042 -2.16364 D27 -0.23624 -0.00005 0.00000 -0.00013 -0.00013 -0.23637 D28 2.04426 -0.00005 0.00000 0.00061 0.00061 2.04487 D29 -2.03855 0.00003 0.00000 0.00160 0.00160 -2.03695 D30 2.17099 0.00000 0.00000 0.00224 0.00224 2.17323 D31 0.24381 0.00002 0.00000 0.00279 0.00279 0.24660 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003526 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-3.201819D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167803 0.625441 0.333125 2 6 0 1.188315 0.359337 0.331720 3 6 0 0.218019 3.015779 0.330957 4 6 0 -0.647199 1.938185 0.332271 5 6 0 1.724665 1.322950 -1.477556 6 1 0 2.786767 1.121799 -1.272626 7 1 0 1.205332 0.551175 -2.063888 8 6 0 1.254634 2.623744 -1.475567 9 1 0 1.942700 3.456292 -1.265998 10 1 0 0.363310 2.887861 -2.062840 11 1 0 -0.166882 4.029004 0.149804 12 1 0 1.547283 -0.663903 0.153778 13 1 0 1.179556 2.977051 0.865273 14 1 0 1.898699 1.010900 0.863173 15 1 0 -1.723193 2.102899 0.161503 16 1 0 -0.884420 -0.194245 0.164008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381980 0.000000 3 C 2.421276 2.828101 0.000000 4 C 1.397540 2.421130 1.381960 0.000000 5 C 2.710447 2.118891 2.899374 3.046264 0.000000 6 H 3.399161 2.389628 3.571709 3.877409 1.100235 7 H 2.763456 2.403338 3.575520 3.331253 1.099604 8 C 3.047607 2.897969 2.119385 2.712054 1.383112 9 H 3.876227 3.565519 2.391410 3.400983 2.154865 10 H 3.337855 3.578824 2.401612 2.767592 2.155178 11 H 3.408496 3.916134 1.098904 2.153026 3.680894 12 H 2.153159 1.098882 3.916426 3.408588 2.576878 13 H 2.761997 2.671550 1.100703 2.168034 2.919254 14 H 2.167940 1.100737 2.669734 2.761035 2.367842 15 H 2.152108 3.397919 2.151829 1.101841 3.896480 16 H 1.101828 2.151932 3.398161 2.152172 3.435686 6 7 8 9 10 6 H 0.000000 7 H 1.858129 0.000000 8 C 2.155100 2.155016 0.000000 9 H 2.482408 3.101620 1.100223 0.000000 10 H 3.101057 2.483768 1.099593 1.858102 0.000000 11 H 4.381688 4.344963 2.576295 2.604386 2.545409 12 H 2.599938 2.551743 3.680901 4.375857 4.350887 13 H 3.255104 3.803357 2.368543 2.313952 3.041062 14 H 2.315729 3.042991 2.913038 3.242722 3.800257 15 H 4.833117 3.992051 3.437838 4.160312 3.149184 16 H 4.156140 3.144238 3.899336 4.833626 4.001882 11 12 13 14 15 11 H 0.000000 12 H 4.996174 0.000000 13 H 1.852403 3.728001 0.000000 14 H 3.726187 1.852485 2.093543 0.000000 15 H 2.476312 4.283837 3.112135 3.847454 0.000000 16 H 4.283795 2.476664 3.848232 3.112388 2.445489 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 -1.254929 0.699479 0.286073 2 6 0 -0.382835 1.413592 -0.513529 3 6 0 -0.384517 -1.414508 -0.511436 4 6 0 -1.255369 -0.698060 0.287396 5 6 0 1.455319 0.691472 0.254218 6 1 0 2.000736 1.243965 -0.525390 7 1 0 1.298458 1.238855 1.194907 8 6 0 1.456423 -0.691634 0.250262 9 1 0 2.000290 -1.238427 -0.534414 10 1 0 1.303756 -1.244898 1.188183 11 1 0 -0.273007 -2.498298 -0.368067 12 1 0 -0.271793 2.497873 -0.373715 13 1 0 -0.090671 -1.049004 -1.507231 14 1 0 -0.086942 1.044536 -1.507444 15 1 0 -1.842693 -1.221065 1.059128 16 1 0 -1.842684 1.224422 1.056141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764698 3.8583036 2.4543839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2000662228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000034 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655446707 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 1.0052 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 0.000084397 0.000096508 0.000003679 2 6 -0.000125091 -0.000004173 -0.000062857 3 6 -0.000090069 -0.000035921 -0.000081442 4 6 0.000110000 -0.000018335 -0.000054779 5 6 -0.000036964 0.000167207 0.000041904 6 1 0.000004663 0.000007105 -0.000005395 7 1 -0.000013041 0.000016285 -0.000011866 8 6 0.000071109 -0.000159726 0.000021799 9 1 0.000003469 0.000012641 -0.000029921 10 1 -0.000028185 -0.000046923 0.000010124 11 1 -0.000001797 -0.000000548 0.000015295 12 1 -0.000004893 0.000010078 -0.000032045 13 1 0.000009168 -0.000023456 0.000039215 14 1 -0.000002769 -0.000026082 0.000082584 15 1 0.000005348 0.000008293 0.000032445 16 1 0.000014655 -0.000002952 0.000031263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167207 RMS 0.000055514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185982 RMS 0.000037868 Search for a saddle point. Step number 33 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 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 0 0 0 0 0 Eigenvalues --- -0.31952 0.00070 0.01395 0.01640 0.01686 Eigenvalues --- 0.01887 0.02126 0.02219 0.02471 0.02947 Eigenvalues --- 0.03332 0.03814 0.04096 0.04618 0.05474 Eigenvalues --- 0.06461 0.06955 0.07892 0.09157 0.09375 Eigenvalues --- 0.09624 0.10536 0.10986 0.11238 0.11686 Eigenvalues --- 0.13506 0.19140 0.26576 0.31111 0.31182 Eigenvalues --- 0.33751 0.34202 0.36083 0.36842 0.39896 Eigenvalues --- 0.40291 0.40376 0.41681 0.52191 0.58995 Eigenvalues --- 0.61789 0.73275 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45796 -0.43254 -0.26589 0.26534 -0.21676 R1 R2 D2 R6 D13 1 0.20362 -0.20315 0.19714 0.19337 -0.18241 RFO step: Lambda0=2.355626805D-11 Lambda=-2.23293558D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00816589 RMS(Int)= 0.00003524 Iteration 2 RMS(Cart)= 0.00004349 RMS(Int)= 0.00000801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61156 -0.00012 0.00000 0.00072 0.00071 2.61228 R2 2.64097 -0.00009 0.00000 0.00046 0.00046 2.64143 R3 2.08215 -0.00001 0.00000 -0.00007 -0.00007 2.08209 R4 2.07659 -0.00001 0.00000 0.00016 0.00016 2.07674 R5 2.08009 0.00004 0.00000 -0.00030 -0.00030 2.07979 R6 2.61153 -0.00012 0.00000 0.00116 0.00117 2.61269 R7 2.07663 0.00000 0.00000 -0.00007 -0.00007 2.07655 R8 2.08003 0.00003 0.00000 -0.00034 -0.00034 2.07969 R9 2.08218 -0.00001 0.00000 -0.00015 -0.00015 2.08202 R10 2.07914 0.00000 0.00000 -0.00007 -0.00007 2.07907 R11 2.07795 0.00000 0.00000 -0.00019 -0.00019 2.07776 R12 2.61370 -0.00019 0.00000 0.00099 0.00099 2.61469 R13 4.47457 -0.00001 0.00000 0.00598 0.00598 4.48055 R14 2.07912 0.00001 0.00000 -0.00008 -0.00008 2.07904 R15 2.07793 0.00001 0.00000 -0.00014 -0.00014 2.07779 R16 4.47590 -0.00002 0.00000 0.00409 0.00408 4.47998 A1 2.11470 0.00004 0.00000 -0.00061 -0.00062 2.11408 A2 2.08842 -0.00003 0.00000 0.00098 0.00099 2.08941 A3 2.06644 -0.00001 0.00000 -0.00031 -0.00031 2.06613 A4 2.09441 0.00001 0.00000 -0.00087 -0.00086 2.09356 A5 2.11627 -0.00002 0.00000 0.00118 0.00117 2.11744 A6 2.00264 0.00001 0.00000 -0.00092 -0.00092 2.00172 A7 2.09420 0.00001 0.00000 0.00028 0.00028 2.09448 A8 2.11651 -0.00001 0.00000 -0.00147 -0.00146 2.11505 A9 2.00252 -0.00001 0.00000 0.00128 0.00128 2.00380 A10 2.11494 0.00002 0.00000 -0.00145 -0.00146 2.11348 A11 2.06632 0.00000 0.00000 -0.00016 -0.00016 2.06616 A12 2.08826 -0.00002 0.00000 0.00149 0.00149 2.08975 A13 2.01188 0.00002 0.00000 0.00069 0.00068 2.01256 A14 2.09409 0.00001 0.00000 -0.00096 -0.00095 2.09314 A15 1.28786 0.00001 0.00000 -0.00442 -0.00442 1.28345 A16 2.09481 -0.00004 0.00000 0.00123 0.00123 2.09604 A17 2.05933 -0.00002 0.00000 -0.00485 -0.00484 2.05449 A18 1.71884 0.00004 0.00000 0.00568 0.00566 1.72450 A19 2.09372 0.00001 0.00000 0.00025 0.00026 2.09398 A20 2.09509 -0.00003 0.00000 0.00006 0.00006 2.09515 A21 1.72388 0.00001 0.00000 -0.00762 -0.00764 1.71624 A22 2.01187 0.00002 0.00000 0.00002 0.00001 2.01188 A23 1.28564 0.00001 0.00000 0.00406 0.00408 1.28972 A24 2.05591 0.00000 0.00000 0.00396 0.00396 2.05988 A25 1.10759 -0.00002 0.00000 -0.00271 -0.00271 1.10488 A26 1.10771 -0.00005 0.00000 -0.00129 -0.00128 1.10643 D1 -2.95277 0.00004 0.00000 0.00028 0.00029 -2.95248 D2 0.60224 0.00005 0.00000 0.00222 0.00222 0.60446 D3 0.00935 0.00003 0.00000 0.00066 0.00066 0.01001 D4 -2.71883 0.00005 0.00000 0.00260 0.00260 -2.71623 D5 -0.00082 0.00001 0.00000 0.00287 0.00287 0.00205 D6 2.96327 0.00001 0.00000 0.00220 0.00220 2.96547 D7 -2.96513 0.00001 0.00000 0.00236 0.00237 -2.96277 D8 -0.00104 0.00001 0.00000 0.00169 0.00169 0.00065 D9 -1.74859 0.00001 0.00000 -0.00192 -0.00191 -1.75050 D10 1.78613 0.00002 0.00000 -0.00006 -0.00005 1.78608 D11 2.95079 0.00000 0.00000 0.00078 0.00077 2.95157 D12 -0.01110 -0.00001 0.00000 0.00163 0.00162 -0.00948 D13 -0.60453 -0.00002 0.00000 0.00135 0.00135 -0.60319 D14 2.71676 -0.00003 0.00000 0.00220 0.00220 2.71896 D15 1.75010 -0.00003 0.00000 -0.00095 -0.00096 1.74914 D16 -1.78495 -0.00004 0.00000 -0.00058 -0.00060 -1.78555 D17 -0.00324 0.00000 0.00000 0.01164 0.01164 0.00840 D18 2.69325 0.00000 0.00000 0.01250 0.01250 2.70575 D19 -1.33209 -0.00001 0.00000 0.01118 0.01118 -1.32091 D20 -2.69999 0.00002 0.00000 0.00899 0.00898 -2.69101 D21 -0.00350 0.00001 0.00000 0.00985 0.00985 0.00635 D22 2.25435 0.00000 0.00000 0.00853 0.00852 2.26287 D23 1.32536 0.00003 0.00000 0.00969 0.00968 1.33504 D24 -2.26133 0.00003 0.00000 0.01055 0.01054 -2.25079 D25 -0.00348 0.00002 0.00000 0.00923 0.00922 0.00574 D26 -2.16364 -0.00001 0.00000 -0.01317 -0.01319 -2.17683 D27 -0.23637 0.00001 0.00000 -0.01387 -0.01386 -0.25023 D28 2.04487 -0.00002 0.00000 -0.01071 -0.01073 2.03414 D29 -2.03695 -0.00001 0.00000 -0.01314 -0.01313 -2.05008 D30 2.17323 -0.00002 0.00000 -0.01537 -0.01535 2.15788 D31 0.24660 -0.00004 0.00000 -0.01677 -0.01678 0.22981 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.025149 0.001800 NO RMS Displacement 0.008171 0.001200 NO Predicted change in Energy=-1.145540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169824 0.626497 0.331078 2 6 0 1.186256 0.358240 0.331485 3 6 0 0.223010 3.015444 0.332583 4 6 0 -0.646477 1.940497 0.332822 5 6 0 1.728501 1.324879 -1.476046 6 1 0 2.790720 1.132940 -1.263238 7 1 0 1.218640 0.547241 -2.062754 8 6 0 1.248554 2.622606 -1.478821 9 1 0 1.930904 3.461483 -1.276130 10 1 0 0.352646 2.876938 -2.063288 11 1 0 -0.158194 4.030515 0.154204 12 1 0 1.543133 -0.665397 0.151122 13 1 0 1.184917 2.970407 0.865368 14 1 0 1.897283 1.005286 0.867250 15 1 0 -1.722093 2.107662 0.162589 16 1 0 -0.888194 -0.190968 0.158911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382359 0.000000 3 C 2.421030 2.826407 0.000000 4 C 1.397783 2.421249 1.382576 0.000000 5 C 2.712393 2.120281 2.897525 3.048198 0.000000 6 H 3.400463 2.391152 3.561404 3.874774 1.100198 7 H 2.768492 2.401906 3.580634 3.340450 1.099502 8 C 3.044993 2.899732 2.118313 2.708960 1.383637 9 H 3.877282 3.573380 2.388265 3.397795 2.155460 10 H 3.327229 3.574030 2.403371 2.759803 2.155625 11 H 3.408630 3.914662 1.098865 2.153718 3.679375 12 H 2.153043 1.098965 3.914619 3.408532 2.577448 13 H 2.759475 2.666167 1.100524 2.167562 2.912982 14 H 2.168846 1.100578 2.670168 2.762417 2.371005 15 H 2.152156 3.398161 2.153228 1.101759 3.899291 16 H 1.101793 2.152848 3.397943 2.152166 3.437728 6 7 8 9 10 6 H 0.000000 7 H 1.858414 0.000000 8 C 2.154961 2.156156 0.000000 9 H 2.482250 3.101435 1.100181 0.000000 10 H 3.102550 2.485444 1.099517 1.858011 0.000000 11 H 4.370489 4.352444 2.574475 2.594992 2.551268 12 H 2.605936 2.545002 3.681637 4.383897 4.343848 13 H 3.238186 3.800890 2.370704 2.320273 3.046053 14 H 2.313764 3.042250 2.922434 3.260079 3.804871 15 H 4.832033 4.004369 3.432804 4.152966 3.138608 16 H 4.160486 3.149523 3.894106 4.831879 3.986214 11 12 13 14 15 11 H 0.000000 12 H 4.994608 0.000000 13 H 1.852979 3.722571 0.000000 14 H 3.726316 1.851876 2.090256 0.000000 15 H 2.478551 4.283887 3.112706 3.848593 0.000000 16 H 4.284139 2.477195 3.845928 3.113142 2.445220 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 -1.255901 0.695916 0.289152 2 6 0 -0.387239 1.413573 -0.511667 3 6 0 -0.380232 -1.412822 -0.515715 4 6 0 -1.253471 -0.701862 0.286473 5 6 0 1.456200 0.693780 0.249399 6 1 0 1.997353 1.238625 -0.538467 7 1 0 1.304176 1.249615 1.185797 8 6 0 1.455290 -0.689841 0.255912 9 1 0 2.002021 -1.243564 -0.521825 10 1 0 1.296500 -1.235793 1.197008 11 1 0 -0.265634 -2.496891 -0.377266 12 1 0 -0.277908 2.497695 -0.368661 13 1 0 -0.087820 -1.040719 -1.509288 14 1 0 -0.094825 1.049525 -1.508279 15 1 0 -1.838986 -1.228084 1.057275 16 1 0 -1.842761 1.217129 1.062380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759251 3.8579432 2.4557641 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2001461801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000241 -0.000144 -0.000946 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111660271008 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0052 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 0.000369957 0.000476308 0.000093198 2 6 -0.000553865 -0.000261304 -0.000236848 3 6 -0.000676627 -0.000512826 -0.000296071 4 6 0.000583005 -0.000027744 -0.000063465 5 6 -0.000244062 0.000643893 0.000411399 6 1 0.000038994 -0.000012195 -0.000172891 7 1 -0.000067692 0.000067964 -0.000002894 8 6 0.000251498 -0.000654521 0.000246782 9 1 0.000056168 0.000003242 -0.000010279 10 1 0.000016918 -0.000053326 -0.000117236 11 1 -0.000007690 -0.000012439 0.000070950 12 1 -0.000003555 0.000026497 -0.000043707 13 1 0.000124009 0.000117913 0.000039288 14 1 -0.000035896 0.000123172 -0.000007623 15 1 0.000048551 0.000115625 0.000055106 16 1 0.000100286 -0.000040260 0.000034291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676627 RMS 0.000262220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000746084 RMS 0.000162605 Search for a saddle point. Step number 34 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 34 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 0 0 0 0 0 0 Eigenvalues --- -0.31618 0.00261 0.01389 0.01582 0.01750 Eigenvalues --- 0.01820 0.02062 0.02153 0.02496 0.02931 Eigenvalues --- 0.03280 0.03823 0.04101 0.04719 0.05497 Eigenvalues --- 0.06469 0.06941 0.07895 0.09163 0.09471 Eigenvalues --- 0.09623 0.10552 0.10987 0.11232 0.11698 Eigenvalues --- 0.13511 0.19148 0.26693 0.31111 0.31186 Eigenvalues --- 0.33763 0.34208 0.36092 0.36838 0.39869 Eigenvalues --- 0.40293 0.40346 0.41680 0.52103 0.59332 Eigenvalues --- 0.61953 0.73620 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45620 -0.43063 -0.27070 0.26245 -0.22478 R2 R1 D2 R6 D13 1 -0.20449 0.20046 0.19518 0.18944 -0.17798 RFO step: Lambda0=1.088997870D-07 Lambda=-1.19596737D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00422182 RMS(Int)= 0.00000998 Iteration 2 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61228 -0.00054 0.00000 -0.00137 -0.00137 2.61090 R2 2.64143 -0.00035 0.00000 -0.00090 -0.00090 2.64053 R3 2.08209 -0.00004 0.00000 0.00010 0.00010 2.08218 R4 2.07674 -0.00002 0.00000 -0.00010 -0.00010 2.07664 R5 2.07979 0.00017 0.00000 0.00043 0.00042 2.08022 R6 2.61269 -0.00066 0.00000 -0.00183 -0.00183 2.61086 R7 2.07655 -0.00002 0.00000 0.00009 0.00009 2.07664 R8 2.07969 0.00022 0.00000 0.00064 0.00064 2.08033 R9 2.08202 -0.00004 0.00000 0.00018 0.00018 2.08221 R10 2.07907 0.00001 0.00000 0.00020 0.00020 2.07927 R11 2.07776 -0.00002 0.00000 0.00023 0.00023 2.07799 R12 2.61469 -0.00075 0.00000 -0.00192 -0.00192 2.61277 R13 4.48055 -0.00021 0.00000 -0.00620 -0.00620 4.47435 R14 2.07904 0.00004 0.00000 0.00020 0.00020 2.07924 R15 2.07779 0.00004 0.00000 0.00023 0.00023 2.07802 R16 4.47998 -0.00013 0.00000 -0.00419 -0.00419 4.47579 A1 2.11408 0.00018 0.00000 0.00085 0.00084 2.11492 A2 2.08941 -0.00019 0.00000 -0.00122 -0.00122 2.08819 A3 2.06613 0.00001 0.00000 0.00032 0.00032 2.06645 A4 2.09356 0.00008 0.00000 0.00081 0.00081 2.09437 A5 2.11744 -0.00015 0.00000 -0.00120 -0.00121 2.11623 A6 2.00172 0.00006 0.00000 0.00059 0.00059 2.00231 A7 2.09448 0.00002 0.00000 -0.00022 -0.00022 2.09426 A8 2.11505 -0.00002 0.00000 0.00205 0.00205 2.11710 A9 2.00380 -0.00003 0.00000 -0.00175 -0.00175 2.00205 A10 2.11348 0.00016 0.00000 0.00180 0.00180 2.11528 A11 2.06616 0.00004 0.00000 0.00044 0.00044 2.06660 A12 2.08975 -0.00020 0.00000 -0.00204 -0.00204 2.08771 A13 2.01256 0.00002 0.00000 -0.00099 -0.00099 2.01157 A14 2.09314 0.00006 0.00000 0.00055 0.00055 2.09369 A15 1.28345 0.00005 0.00000 0.00245 0.00245 1.28590 A16 2.09604 -0.00012 0.00000 -0.00067 -0.00067 2.09537 A17 2.05449 -0.00002 0.00000 0.00231 0.00232 2.05681 A18 1.72450 0.00010 0.00000 -0.00166 -0.00167 1.72283 A19 2.09398 0.00006 0.00000 -0.00010 -0.00009 2.09389 A20 2.09515 -0.00014 0.00000 -0.00021 -0.00021 2.09495 A21 1.71624 0.00009 0.00000 0.00471 0.00470 1.72094 A22 2.01188 0.00005 0.00000 0.00001 0.00000 2.01189 A23 1.28972 0.00000 0.00000 -0.00283 -0.00282 1.28690 A24 2.05988 0.00002 0.00000 -0.00191 -0.00192 2.05796 A25 1.10488 0.00004 0.00000 0.00248 0.00248 1.10736 A26 1.10643 -0.00002 0.00000 0.00097 0.00097 1.10740 D1 -2.95248 0.00007 0.00000 0.00133 0.00133 -2.95116 D2 0.60446 0.00010 0.00000 0.00064 0.00064 0.60510 D3 0.01001 0.00005 0.00000 0.00098 0.00098 0.01099 D4 -2.71623 0.00008 0.00000 0.00029 0.00029 -2.71594 D5 0.00205 0.00000 0.00000 -0.00223 -0.00223 -0.00018 D6 2.96547 -0.00002 0.00000 -0.00117 -0.00117 2.96430 D7 -2.96277 0.00004 0.00000 -0.00173 -0.00173 -2.96450 D8 0.00065 0.00002 0.00000 -0.00067 -0.00067 -0.00002 D9 -1.75050 0.00003 0.00000 -0.00003 -0.00003 -1.75053 D10 1.78608 0.00006 0.00000 -0.00076 -0.00076 1.78532 D11 2.95157 0.00000 0.00000 -0.00039 -0.00039 2.95117 D12 -0.00948 0.00000 0.00000 -0.00172 -0.00172 -0.01120 D13 -0.60319 -0.00009 0.00000 -0.00058 -0.00058 -0.60377 D14 2.71896 -0.00009 0.00000 -0.00191 -0.00191 2.71705 D15 1.74914 -0.00006 0.00000 -0.00012 -0.00012 1.74902 D16 -1.78555 -0.00013 0.00000 -0.00001 -0.00002 -1.78557 D17 0.00840 -0.00005 0.00000 -0.00628 -0.00628 0.00211 D18 2.70575 -0.00012 0.00000 -0.00704 -0.00704 2.69871 D19 -1.32091 -0.00010 0.00000 -0.00564 -0.00564 -1.32655 D20 -2.69101 0.00005 0.00000 -0.00318 -0.00319 -2.69420 D21 0.00635 -0.00002 0.00000 -0.00394 -0.00394 0.00241 D22 2.26287 -0.00001 0.00000 -0.00254 -0.00255 2.26033 D23 1.33504 0.00007 0.00000 -0.00437 -0.00437 1.33067 D24 -2.25079 0.00000 0.00000 -0.00512 -0.00513 -2.25591 D25 0.00574 0.00001 0.00000 -0.00373 -0.00373 0.00201 D26 -2.17683 0.00001 0.00000 0.00536 0.00535 -2.17148 D27 -0.25023 0.00006 0.00000 0.00506 0.00506 -0.24517 D28 2.03414 -0.00002 0.00000 0.00433 0.00433 2.03847 D29 -2.05008 0.00012 0.00000 0.00807 0.00807 -2.04201 D30 2.15788 0.00009 0.00000 0.00936 0.00937 2.16724 D31 0.22981 0.00003 0.00000 0.01045 0.01044 0.24026 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.011832 0.001800 NO RMS Displacement 0.004218 0.001200 NO Predicted change in Energy=-5.924211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168791 0.626196 0.332542 2 6 0 1.186574 0.358081 0.330339 3 6 0 0.219648 3.015831 0.331481 4 6 0 -0.646387 1.939346 0.333001 5 6 0 1.727183 1.324215 -1.475808 6 1 0 2.789527 1.127985 -1.267035 7 1 0 1.213578 0.549372 -2.063180 8 6 0 1.252084 2.622643 -1.476828 9 1 0 1.937037 3.458730 -1.270856 10 1 0 0.358615 2.881288 -2.063361 11 1 0 -0.164455 4.029615 0.151720 12 1 0 1.543915 -0.665317 0.149862 13 1 0 1.182284 2.976183 0.864083 14 1 0 1.897894 1.006671 0.864308 15 1 0 -1.722372 2.105856 0.163832 16 1 0 -0.886553 -0.192427 0.163036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381631 0.000000 3 C 2.421000 2.828176 0.000000 4 C 1.397306 2.420775 1.381607 0.000000 5 C 2.711471 2.118453 2.898365 3.046967 0.000000 6 H 3.400306 2.390358 3.567000 3.876071 1.100304 7 H 2.767007 2.401303 3.578508 3.336642 1.099626 8 C 3.046064 2.897997 2.119081 2.710455 1.382618 9 H 3.876680 3.569460 2.390203 3.399259 2.154576 10 H 3.332258 3.575177 2.402641 2.764025 2.154686 11 H 3.408223 3.916293 1.098912 2.152753 3.680534 12 H 2.152844 1.098912 3.916315 3.408113 2.575777 13 H 2.762314 2.671958 1.100865 2.168205 2.915648 14 H 2.167654 1.100803 2.671542 2.761437 2.367725 15 H 2.152086 3.397707 2.151187 1.101857 3.898565 16 H 1.101843 2.151489 3.397790 2.151982 3.437677 6 7 8 9 10 6 H 0.000000 7 H 1.858024 0.000000 8 C 2.154471 2.154934 0.000000 9 H 2.481759 3.100892 1.100285 0.000000 10 H 3.101216 2.483706 1.099638 1.858203 0.000000 11 H 4.377023 4.349350 2.576495 2.601135 2.549282 12 H 2.602898 2.546005 3.679941 4.379583 4.345307 13 H 3.246649 3.802533 2.368486 2.315269 3.042591 14 H 2.313514 3.040985 2.917080 3.251623 3.801948 15 H 4.833306 4.000253 3.436019 4.156907 3.145185 16 H 4.159585 3.149103 3.897119 4.833183 3.994372 11 12 13 14 15 11 H 0.000000 12 H 4.996091 0.000000 13 H 1.852265 3.728460 0.000000 14 H 3.728171 1.852371 2.095490 0.000000 15 H 2.475501 4.283483 3.112049 3.847753 0.000000 16 H 4.283363 2.476080 3.848590 3.111714 2.445547 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 -1.253428 0.701533 0.286681 2 6 0 -0.380093 1.415050 -0.511494 3 6 0 -0.387015 -1.413118 -0.512583 4 6 0 -1.256676 -0.695769 0.286127 5 6 0 1.457773 0.687899 0.250964 6 1 0 2.003333 1.234393 -0.532858 7 1 0 1.306029 1.240703 1.189344 8 6 0 1.453580 -0.694711 0.253319 9 1 0 1.997387 -1.247352 -0.527379 10 1 0 1.296198 -1.242980 1.193445 11 1 0 -0.278299 -2.497384 -0.370611 12 1 0 -0.265978 2.498691 -0.368989 13 1 0 -0.090551 -1.047300 -1.507665 14 1 0 -0.086788 1.048186 -1.507059 15 1 0 -1.845906 -1.218900 1.056342 16 1 0 -1.840275 1.226640 1.057351 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775816 3.8595262 2.4547055 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2089802363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000226 0.000173 0.002064 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655400742 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0052 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 -0.000255125 -0.000088470 -0.000038830 2 6 0.000372714 -0.000113150 0.000058347 3 6 0.000272362 0.000309830 -0.000034154 4 6 -0.000266755 -0.000042483 0.000036567 5 6 0.000200919 -0.000384097 0.000007157 6 1 0.000003891 -0.000010229 -0.000046238 7 1 -0.000053204 0.000024122 -0.000006048 8 6 -0.000103183 0.000404231 -0.000011015 9 1 -0.000026689 0.000007935 -0.000004917 10 1 0.000005330 -0.000010808 -0.000010067 11 1 -0.000010050 0.000008456 -0.000001965 12 1 -0.000000257 -0.000007969 -0.000001401 13 1 -0.000081328 -0.000061619 0.000007119 14 1 -0.000016573 0.000005636 0.000028929 15 1 -0.000024942 -0.000037271 0.000012291 16 1 -0.000017111 -0.000004114 0.000004225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404231 RMS 0.000133729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426221 RMS 0.000083193 Search for a saddle point. Step number 35 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 34 35 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 0 0 0 0 0 0 0 Eigenvalues --- -0.31741 0.00216 0.01379 0.01556 0.01758 Eigenvalues --- 0.01862 0.01940 0.02218 0.02526 0.02911 Eigenvalues --- 0.03294 0.03822 0.04086 0.04894 0.05561 Eigenvalues --- 0.06493 0.06927 0.07913 0.09174 0.09551 Eigenvalues --- 0.09623 0.10553 0.10995 0.11236 0.11666 Eigenvalues --- 0.13553 0.19162 0.27180 0.31111 0.31221 Eigenvalues --- 0.33747 0.34220 0.36239 0.36834 0.39892 Eigenvalues --- 0.40292 0.40476 0.41678 0.52377 0.59646 Eigenvalues --- 0.61951 0.74199 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45411 -0.42694 -0.28079 0.26230 -0.22639 R2 D2 R1 R6 D13 1 -0.20276 0.20271 0.19780 0.18851 -0.18241 RFO step: Lambda0=6.935897953D-08 Lambda=-2.02662206D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00365684 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 0.00036 0.00000 0.00070 0.00070 2.61161 R2 2.64053 0.00020 0.00000 0.00052 0.00052 2.64105 R3 2.08218 0.00001 0.00000 0.00000 0.00000 2.08218 R4 2.07664 0.00001 0.00000 0.00001 0.00001 2.07665 R5 2.08022 -0.00002 0.00000 -0.00013 -0.00013 2.08008 R6 2.61086 0.00034 0.00000 0.00071 0.00071 2.61157 R7 2.07664 0.00001 0.00000 0.00004 0.00004 2.07668 R8 2.08033 -0.00004 0.00000 -0.00045 -0.00045 2.07988 R9 2.08221 0.00002 0.00000 0.00001 0.00001 2.08222 R10 2.07927 0.00000 0.00000 -0.00010 -0.00010 2.07917 R11 2.07799 0.00001 0.00000 0.00000 0.00000 2.07799 R12 2.61277 0.00043 0.00000 0.00094 0.00094 2.61371 R13 4.47435 0.00007 0.00000 0.00080 0.00080 4.47515 R14 2.07924 -0.00001 0.00000 -0.00013 -0.00013 2.07910 R15 2.07802 0.00000 0.00000 -0.00011 -0.00011 2.07791 R16 4.47579 0.00001 0.00000 -0.00007 -0.00007 4.47572 A1 2.11492 0.00003 0.00000 0.00015 0.00015 2.11507 A2 2.08819 0.00000 0.00000 0.00020 0.00020 2.08839 A3 2.06645 -0.00003 0.00000 -0.00027 -0.00027 2.06618 A4 2.09437 0.00000 0.00000 -0.00020 -0.00020 2.09417 A5 2.11623 0.00000 0.00000 0.00054 0.00054 2.11677 A6 2.00231 0.00000 0.00000 0.00025 0.00025 2.00256 A7 2.09426 0.00001 0.00000 -0.00011 -0.00011 2.09414 A8 2.11710 -0.00006 0.00000 -0.00001 -0.00001 2.11709 A9 2.00205 0.00003 0.00000 0.00028 0.00028 2.00233 A10 2.11528 0.00000 0.00000 -0.00010 -0.00011 2.11518 A11 2.06660 -0.00004 0.00000 -0.00068 -0.00068 2.06591 A12 2.08771 0.00004 0.00000 0.00079 0.00079 2.08850 A13 2.01157 0.00002 0.00000 0.00042 0.00042 2.01200 A14 2.09369 0.00003 0.00000 0.00017 0.00017 2.09386 A15 1.28590 0.00000 0.00000 0.00130 0.00130 1.28720 A16 2.09537 -0.00005 0.00000 -0.00084 -0.00084 2.09453 A17 2.05681 0.00002 0.00000 0.00247 0.00247 2.05927 A18 1.72283 0.00002 0.00000 -0.00259 -0.00260 1.72024 A19 2.09389 0.00002 0.00000 -0.00020 -0.00020 2.09369 A20 2.09495 -0.00002 0.00000 0.00025 0.00026 2.09520 A21 1.72094 0.00002 0.00000 0.00275 0.00275 1.72368 A22 2.01189 -0.00001 0.00000 0.00017 0.00017 2.01205 A23 1.28690 0.00001 0.00000 -0.00155 -0.00154 1.28535 A24 2.05796 -0.00002 0.00000 -0.00220 -0.00219 2.05577 A25 1.10736 0.00005 0.00000 0.00102 0.00102 1.10838 A26 1.10740 0.00007 0.00000 0.00023 0.00023 1.10763 D1 -2.95116 0.00000 0.00000 0.00027 0.00027 -2.95089 D2 0.60510 -0.00001 0.00000 -0.00144 -0.00144 0.60366 D3 0.01099 0.00001 0.00000 0.00075 0.00075 0.01174 D4 -2.71594 0.00000 0.00000 -0.00096 -0.00096 -2.71690 D5 -0.00018 0.00001 0.00000 -0.00058 -0.00058 -0.00076 D6 2.96430 0.00001 0.00000 -0.00052 -0.00053 2.96378 D7 -2.96450 0.00000 0.00000 -0.00110 -0.00110 -2.96560 D8 -0.00002 0.00000 0.00000 -0.00105 -0.00105 -0.00107 D9 -1.75053 0.00002 0.00000 0.00103 0.00103 -1.74950 D10 1.78532 0.00002 0.00000 -0.00049 -0.00049 1.78484 D11 2.95117 0.00001 0.00000 -0.00103 -0.00104 2.95014 D12 -0.01120 0.00001 0.00000 -0.00094 -0.00094 -0.01214 D13 -0.60377 -0.00002 0.00000 -0.00054 -0.00054 -0.60431 D14 2.71705 -0.00002 0.00000 -0.00044 -0.00044 2.71660 D15 1.74902 0.00003 0.00000 0.00080 0.00079 1.74981 D16 -1.78557 0.00000 0.00000 0.00118 0.00118 -1.78439 D17 0.00211 -0.00002 0.00000 -0.00492 -0.00492 -0.00281 D18 2.69871 -0.00002 0.00000 -0.00430 -0.00430 2.69441 D19 -1.32655 -0.00004 0.00000 -0.00466 -0.00466 -1.33121 D20 -2.69420 0.00000 0.00000 -0.00439 -0.00439 -2.69859 D21 0.00241 -0.00001 0.00000 -0.00377 -0.00377 -0.00137 D22 2.26033 -0.00002 0.00000 -0.00413 -0.00413 2.25619 D23 1.33067 0.00000 0.00000 -0.00486 -0.00486 1.32581 D24 -2.25591 -0.00001 0.00000 -0.00424 -0.00424 -2.26015 D25 0.00201 -0.00003 0.00000 -0.00460 -0.00460 -0.00259 D26 -2.17148 0.00002 0.00000 0.00530 0.00530 -2.16619 D27 -0.24517 0.00003 0.00000 0.00608 0.00609 -0.23909 D28 2.03847 -0.00001 0.00000 0.00446 0.00445 2.04292 D29 -2.04201 -0.00001 0.00000 0.00500 0.00500 -2.03701 D30 2.16724 -0.00003 0.00000 0.00591 0.00591 2.17316 D31 0.24026 -0.00003 0.00000 0.00617 0.00617 0.24643 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.011521 0.001800 NO RMS Displacement 0.003657 0.001200 NO Predicted change in Energy=-9.796758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168123 0.625597 0.333498 2 6 0 1.187880 0.358796 0.331505 3 6 0 0.217770 3.016144 0.331058 4 6 0 -0.647352 1.938446 0.332835 5 6 0 1.725569 1.323128 -1.477213 6 1 0 2.787691 1.122950 -1.271360 7 1 0 1.207481 0.551199 -2.064485 8 6 0 1.254740 2.623636 -1.476082 9 1 0 1.942240 3.456688 -1.266703 10 1 0 0.363083 2.886866 -2.063225 11 1 0 -0.167296 4.029253 0.149440 12 1 0 1.546066 -0.664416 0.151632 13 1 0 1.179729 2.978052 0.864500 14 1 0 1.899094 1.008937 0.863579 15 1 0 -1.723560 2.102835 0.162975 16 1 0 -0.885232 -0.193843 0.165181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382003 0.000000 3 C 2.421494 2.828889 0.000000 4 C 1.397581 2.421440 1.381981 0.000000 5 C 2.711327 2.119082 2.899933 3.047236 0.000000 6 H 3.399965 2.390084 3.571614 3.877886 1.100249 7 H 2.765528 2.403782 3.576886 3.333468 1.099626 8 C 3.048160 2.898507 2.120171 2.712863 1.383114 9 H 3.876770 3.566547 2.391802 3.401407 2.154841 10 H 3.337634 3.578569 2.402170 2.767957 2.155239 11 H 3.408628 3.916874 1.098931 2.153035 3.681311 12 H 2.153057 1.098915 3.917026 3.408638 2.575983 13 H 2.762736 2.672948 1.100626 2.168334 2.918961 14 H 2.168253 1.100732 2.671948 2.762257 2.368150 15 H 2.151904 3.398022 2.152009 1.101862 3.898032 16 H 1.101843 2.151945 3.398256 2.152057 3.437287 6 7 8 9 10 6 H 0.000000 7 H 1.858227 0.000000 8 C 2.154973 2.154866 0.000000 9 H 2.482165 3.101321 1.100214 0.000000 10 H 3.101156 2.483617 1.099581 1.858193 0.000000 11 H 4.381462 4.346071 2.576871 2.604502 2.546023 12 H 2.600233 2.550203 3.680436 4.376314 4.349327 13 H 3.254050 3.803858 2.368451 2.313556 3.040855 14 H 2.315290 3.043256 2.914868 3.245219 3.801595 15 H 4.834136 3.995016 3.439188 4.161128 3.150358 16 H 4.157878 3.147371 3.900182 4.834384 4.001856 11 12 13 14 15 11 H 0.000000 12 H 4.996613 0.000000 13 H 1.852245 3.729605 0.000000 14 H 3.728574 1.852460 2.096401 0.000000 15 H 2.476535 4.283487 3.112431 3.848516 0.000000 16 H 4.283715 2.476456 3.848900 3.112380 2.444898 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 -1.254160 0.701369 0.285909 2 6 0 -0.380667 1.414619 -0.512975 3 6 0 -0.386950 -1.414262 -0.511387 4 6 0 -1.256931 -0.696208 0.286988 5 6 0 1.456946 0.689215 0.253493 6 1 0 2.002979 1.239870 -0.527004 7 1 0 1.302393 1.237447 1.194095 8 6 0 1.455689 -0.693896 0.250769 9 1 0 1.998559 -1.242282 -0.533473 10 1 0 1.301484 -1.246164 1.189012 11 1 0 -0.277095 -2.498182 -0.367514 12 1 0 -0.267046 2.498419 -0.371262 13 1 0 -0.091375 -1.049726 -1.506940 14 1 0 -0.085522 1.046667 -1.507516 15 1 0 -1.846031 -1.217979 1.058230 16 1 0 -1.841911 1.226914 1.055590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758900 3.8566754 2.4531132 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1883524513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000010 -0.000306 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655411151 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0052 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 0.000203110 0.000092307 0.000033322 2 6 -0.000211763 -0.000025979 -0.000080493 3 6 -0.000229424 -0.000100220 -0.000096642 4 6 0.000237639 0.000068931 -0.000014862 5 6 -0.000064477 0.000329279 -0.000077106 6 1 -0.000015070 -0.000014938 0.000011474 7 1 -0.000019369 -0.000007460 0.000055254 8 6 0.000121671 -0.000277081 0.000008039 9 1 -0.000020302 0.000019106 -0.000008910 10 1 -0.000020870 -0.000044043 0.000018707 11 1 -0.000007732 -0.000017911 0.000025006 12 1 -0.000010398 0.000003398 0.000026673 13 1 0.000029395 -0.000087675 0.000059676 14 1 -0.000048733 0.000023996 0.000042331 15 1 0.000025875 0.000043398 0.000010164 16 1 0.000030448 -0.000005107 -0.000012633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329279 RMS 0.000099648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311460 RMS 0.000065417 Search for a saddle point. Step number 36 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31708 0.00208 0.01371 0.01544 0.01800 Eigenvalues --- 0.01863 0.01952 0.02464 0.02543 0.02922 Eigenvalues --- 0.03360 0.03873 0.04074 0.04918 0.05528 Eigenvalues --- 0.06588 0.06923 0.08031 0.09175 0.09619 Eigenvalues --- 0.09630 0.10575 0.10992 0.11325 0.11609 Eigenvalues --- 0.13576 0.19172 0.27441 0.31112 0.31244 Eigenvalues --- 0.33732 0.34228 0.36390 0.36835 0.39908 Eigenvalues --- 0.40292 0.40617 0.41679 0.52663 0.59938 Eigenvalues --- 0.61971 0.75086 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45571 -0.42829 -0.27736 0.26184 -0.22302 D2 R2 R1 R6 D13 1 0.20490 -0.20176 0.19598 0.18849 -0.18429 RFO step: Lambda0=3.989470601D-08 Lambda=-1.50214366D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297765 RMS(Int)= 0.00000470 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61161 -0.00027 0.00000 -0.00016 -0.00016 2.61145 R2 2.64105 -0.00011 0.00000 -0.00014 -0.00014 2.64090 R3 2.08218 -0.00001 0.00000 -0.00004 -0.00004 2.08215 R4 2.07665 -0.00001 0.00000 -0.00002 -0.00002 2.07663 R5 2.08008 0.00001 0.00000 0.00005 0.00005 2.08013 R6 2.61157 -0.00031 0.00000 -0.00002 -0.00002 2.61154 R7 2.07668 -0.00002 0.00000 -0.00006 -0.00006 2.07662 R8 2.07988 0.00004 0.00000 0.00025 0.00026 2.08014 R9 2.08222 -0.00002 0.00000 -0.00007 -0.00007 2.08214 R10 2.07917 -0.00001 0.00000 -0.00001 -0.00001 2.07916 R11 2.07799 -0.00002 0.00000 0.00000 0.00000 2.07799 R12 2.61371 -0.00031 0.00000 -0.00021 -0.00021 2.61349 R13 4.47515 0.00000 0.00000 0.00110 0.00110 4.47625 R14 2.07910 0.00000 0.00000 0.00006 0.00006 2.07916 R15 2.07791 0.00000 0.00000 0.00011 0.00011 2.07802 R16 4.47572 0.00000 0.00000 0.00057 0.00057 4.47630 A1 2.11507 0.00001 0.00000 -0.00032 -0.00032 2.11475 A2 2.08839 -0.00003 0.00000 0.00006 0.00006 2.08845 A3 2.06618 0.00002 0.00000 0.00029 0.00029 2.06648 A4 2.09417 0.00001 0.00000 0.00018 0.00018 2.09435 A5 2.11677 -0.00003 0.00000 -0.00027 -0.00027 2.11650 A6 2.00256 0.00001 0.00000 -0.00014 -0.00014 2.00242 A7 2.09414 0.00000 0.00000 0.00024 0.00024 2.09438 A8 2.11709 -0.00002 0.00000 -0.00065 -0.00065 2.11643 A9 2.00233 0.00001 0.00000 0.00001 0.00001 2.00233 A10 2.11518 0.00002 0.00000 -0.00049 -0.00049 2.11468 A11 2.06591 0.00004 0.00000 0.00053 0.00053 2.06645 A12 2.08850 -0.00006 0.00000 -0.00002 -0.00002 2.08848 A13 2.01200 -0.00001 0.00000 -0.00002 -0.00002 2.01197 A14 2.09386 0.00001 0.00000 0.00009 0.00009 2.09394 A15 1.28720 0.00001 0.00000 -0.00050 -0.00050 1.28670 A16 2.09453 0.00002 0.00000 0.00040 0.00040 2.09493 A17 2.05927 -0.00004 0.00000 -0.00231 -0.00231 2.05697 A18 1.72024 0.00000 0.00000 0.00156 0.00155 1.72179 A19 2.09369 0.00001 0.00000 0.00031 0.00031 2.09401 A20 2.09520 -0.00001 0.00000 -0.00045 -0.00045 2.09475 A21 1.72368 -0.00002 0.00000 -0.00281 -0.00281 1.72087 A22 2.01205 0.00000 0.00000 -0.00021 -0.00021 2.01184 A23 1.28535 0.00001 0.00000 0.00232 0.00232 1.28768 A24 2.05577 0.00001 0.00000 0.00194 0.00194 2.05770 A25 1.10838 -0.00005 0.00000 -0.00118 -0.00118 1.10720 A26 1.10763 -0.00005 0.00000 -0.00016 -0.00016 1.10748 D1 -2.95089 -0.00001 0.00000 -0.00067 -0.00067 -2.95156 D2 0.60366 0.00001 0.00000 0.00002 0.00002 0.60368 D3 0.01174 -0.00001 0.00000 -0.00038 -0.00038 0.01136 D4 -2.71690 0.00000 0.00000 0.00031 0.00032 -2.71658 D5 -0.00076 0.00000 0.00000 0.00112 0.00112 0.00036 D6 2.96378 0.00000 0.00000 0.00124 0.00124 2.96502 D7 -2.96560 0.00001 0.00000 0.00085 0.00085 -2.96475 D8 -0.00107 0.00001 0.00000 0.00097 0.00097 -0.00010 D9 -1.74950 0.00002 0.00000 -0.00017 -0.00017 -1.74967 D10 1.78484 0.00004 0.00000 0.00041 0.00041 1.78525 D11 2.95014 0.00001 0.00000 0.00171 0.00170 2.95184 D12 -0.01214 0.00000 0.00000 0.00153 0.00152 -0.01061 D13 -0.60431 0.00000 0.00000 0.00055 0.00055 -0.60376 D14 2.71660 -0.00001 0.00000 0.00037 0.00037 2.71697 D15 1.74981 -0.00002 0.00000 -0.00030 -0.00030 1.74951 D16 -1.78439 -0.00003 0.00000 -0.00134 -0.00134 -1.78572 D17 -0.00281 0.00001 0.00000 0.00432 0.00431 0.00151 D18 2.69441 0.00002 0.00000 0.00336 0.00336 2.69778 D19 -1.33121 0.00001 0.00000 0.00319 0.00319 -1.32802 D20 -2.69859 -0.00002 0.00000 0.00314 0.00314 -2.69544 D21 -0.00137 -0.00001 0.00000 0.00219 0.00219 0.00083 D22 2.25619 -0.00003 0.00000 0.00202 0.00202 2.25822 D23 1.32581 0.00002 0.00000 0.00460 0.00460 1.33041 D24 -2.26015 0.00003 0.00000 0.00365 0.00365 -2.25650 D25 -0.00259 0.00002 0.00000 0.00348 0.00348 0.00089 D26 -2.16619 0.00002 0.00000 -0.00337 -0.00337 -2.16956 D27 -0.23909 0.00002 0.00000 -0.00336 -0.00336 -0.24245 D28 2.04292 0.00002 0.00000 -0.00306 -0.00307 2.03986 D29 -2.03701 -0.00003 0.00000 -0.00489 -0.00489 -2.04190 D30 2.17316 -0.00005 0.00000 -0.00595 -0.00595 2.16720 D31 0.24643 -0.00006 0.00000 -0.00654 -0.00654 0.23989 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.008221 0.001800 NO RMS Displacement 0.002979 0.001200 NO Predicted change in Energy=-7.314023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168812 0.625953 0.332343 2 6 0 1.186972 0.358463 0.331340 3 6 0 0.219636 3.015667 0.331381 4 6 0 -0.646913 1.939132 0.332576 5 6 0 1.726889 1.324036 -1.476451 6 1 0 2.789165 1.126757 -1.268645 7 1 0 1.211565 0.549854 -2.063185 8 6 0 1.252578 2.623160 -1.476861 9 1 0 1.938055 3.458738 -1.270789 10 1 0 0.359298 2.882516 -2.063372 11 1 0 -0.164087 4.029664 0.152076 12 1 0 1.544951 -0.664800 0.151404 13 1 0 1.181810 2.975091 0.864534 14 1 0 1.897819 1.007868 0.864852 15 1 0 -1.722903 2.105100 0.163123 16 1 0 -0.886240 -0.192932 0.162811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381919 0.000000 3 C 2.421079 2.827802 0.000000 4 C 1.397505 2.421085 1.381968 0.000000 5 C 2.711593 2.119422 2.898565 3.047270 0.000000 6 H 3.400528 2.391076 3.567988 3.876918 1.100243 7 H 2.765825 2.402287 3.577443 3.335222 1.099624 8 C 3.046704 2.898749 2.119144 2.711092 1.383002 9 H 3.877318 3.569684 2.390862 3.400300 2.154958 10 H 3.333231 3.576385 2.402515 2.764597 2.154911 11 H 3.408485 3.916020 1.098902 2.153143 3.680803 12 H 2.153082 1.098905 3.915952 3.408453 2.576525 13 H 2.761495 2.670405 1.100761 2.168045 2.916042 14 H 2.168037 1.100757 2.670607 2.761563 2.368730 15 H 2.152141 3.398001 2.151953 1.101823 3.898631 16 H 1.101824 2.151894 3.398012 2.152160 3.437560 6 7 8 9 10 6 H 0.000000 7 H 1.858207 0.000000 8 C 2.154920 2.155007 0.000000 9 H 2.482445 3.101175 1.100244 0.000000 10 H 3.101377 2.483480 1.099641 1.858143 0.000000 11 H 4.378015 4.348434 2.576553 2.601826 2.549135 12 H 2.602745 2.547731 3.680681 4.379581 4.346775 13 H 3.248135 3.801868 2.368754 2.316338 3.042651 14 H 2.315263 3.042059 2.917041 3.251053 3.802085 15 H 4.833826 3.998292 3.436775 4.158251 3.145984 16 H 4.159236 3.147631 3.897877 4.833896 3.995702 11 12 13 14 15 11 H 0.000000 12 H 4.995878 0.000000 13 H 1.852338 3.726826 0.000000 14 H 3.727030 1.852388 2.093474 0.000000 15 H 2.476687 4.283848 3.112269 3.847852 0.000000 16 H 4.283916 2.476586 3.847807 3.112196 2.445599 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 -1.254940 0.698937 0.287053 2 6 0 -0.383569 1.414100 -0.512294 3 6 0 -0.383930 -1.413703 -0.512771 4 6 0 -1.255295 -0.698568 0.286692 5 6 0 1.456412 0.691137 0.251737 6 1 0 2.001085 1.239958 -0.530989 7 1 0 1.302023 1.242201 1.190707 8 6 0 1.455576 -0.691865 0.252695 9 1 0 2.000742 -1.242486 -0.528424 10 1 0 1.299727 -1.241277 1.192411 11 1 0 -0.272810 -2.497826 -0.371655 12 1 0 -0.271731 2.498052 -0.370404 13 1 0 -0.089231 -1.046312 -1.507684 14 1 0 -0.089300 1.047162 -1.507497 15 1 0 -1.843293 -1.222650 1.057153 16 1 0 -1.842738 1.222949 1.057717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768905 3.8578413 2.4544067 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994909905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000026 -0.000794 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654834553 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0052 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 0.000062398 0.000052717 0.000040581 2 6 -0.000027988 -0.000063802 -0.000072811 3 6 -0.000085885 -0.000006907 -0.000049241 4 6 0.000108644 0.000023675 0.000001019 5 6 -0.000016548 0.000069092 0.000051224 6 1 -0.000009376 -0.000007361 -0.000019276 7 1 -0.000019205 0.000018980 0.000013614 8 6 0.000035206 -0.000051395 -0.000004074 9 1 -0.000016207 -0.000004060 0.000019765 10 1 0.000004555 -0.000020843 0.000005215 11 1 -0.000009980 -0.000012593 -0.000015466 12 1 -0.000011432 0.000003232 0.000001616 13 1 -0.000012096 -0.000020052 0.000012171 14 1 -0.000025071 0.000005934 0.000014876 15 1 0.000009054 0.000016435 0.000006972 16 1 0.000013930 -0.000003052 -0.000006186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108644 RMS 0.000034672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110205 RMS 0.000027707 Search for a saddle point. Step number 37 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31652 0.00259 0.01335 0.01501 0.01752 Eigenvalues --- 0.01857 0.02048 0.02195 0.02548 0.02968 Eigenvalues --- 0.03379 0.03804 0.04101 0.04911 0.05488 Eigenvalues --- 0.06568 0.06940 0.08054 0.09184 0.09632 Eigenvalues --- 0.09696 0.10587 0.10978 0.11331 0.11614 Eigenvalues --- 0.13611 0.19209 0.28220 0.31112 0.31303 Eigenvalues --- 0.33732 0.34235 0.36552 0.36833 0.39922 Eigenvalues --- 0.40291 0.40797 0.41680 0.52615 0.60181 Eigenvalues --- 0.62008 0.75353 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 0.45387 0.42579 0.27887 -0.26247 0.22769 D2 R2 R1 R6 D13 1 -0.20404 0.20212 -0.19638 -0.18916 0.18192 RFO step: Lambda0=1.137125644D-09 Lambda=-4.06290266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143281 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00008 0.00000 -0.00024 -0.00024 2.61121 R2 2.64090 -0.00002 0.00000 -0.00010 -0.00010 2.64080 R3 2.08215 -0.00001 0.00000 0.00001 0.00001 2.08216 R4 2.07663 -0.00001 0.00000 -0.00004 -0.00004 2.07659 R5 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 R6 2.61154 -0.00011 0.00000 -0.00028 -0.00028 2.61126 R7 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R8 2.08014 0.00001 0.00000 -0.00002 -0.00002 2.08012 R9 2.08214 -0.00001 0.00000 0.00001 0.00001 2.08215 R10 2.07916 -0.00001 0.00000 -0.00006 -0.00006 2.07910 R11 2.07799 -0.00001 0.00000 -0.00001 -0.00001 2.07798 R12 2.61349 -0.00007 0.00000 -0.00031 -0.00031 2.61318 R13 4.47625 -0.00003 0.00000 -0.00021 -0.00021 4.47604 R14 2.07916 -0.00001 0.00000 -0.00004 -0.00004 2.07912 R15 2.07802 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R16 4.47630 -0.00003 0.00000 -0.00041 -0.00041 4.47588 A1 2.11475 0.00005 0.00000 0.00020 0.00020 2.11495 A2 2.08845 -0.00004 0.00000 -0.00022 -0.00022 2.08823 A3 2.06648 -0.00001 0.00000 0.00001 0.00001 2.06649 A4 2.09435 0.00001 0.00000 0.00004 0.00004 2.09439 A5 2.11650 -0.00004 0.00000 -0.00016 -0.00016 2.11634 A6 2.00242 0.00002 0.00000 0.00022 0.00022 2.00264 A7 2.09438 0.00000 0.00000 -0.00006 -0.00006 2.09432 A8 2.11643 -0.00003 0.00000 -0.00035 -0.00035 2.11608 A9 2.00233 0.00003 0.00000 0.00038 0.00038 2.00271 A10 2.11468 0.00005 0.00000 0.00020 0.00020 2.11488 A11 2.06645 -0.00001 0.00000 0.00000 0.00000 2.06645 A12 2.08848 -0.00004 0.00000 -0.00021 -0.00021 2.08827 A13 2.01197 0.00001 0.00000 -0.00005 -0.00005 2.01193 A14 2.09394 0.00002 0.00000 0.00033 0.00033 2.09428 A15 1.28670 -0.00001 0.00000 0.00060 0.00060 1.28730 A16 2.09493 -0.00003 0.00000 -0.00015 -0.00015 2.09478 A17 2.05697 -0.00001 0.00000 0.00023 0.00023 2.05720 A18 1.72179 0.00004 0.00000 -0.00087 -0.00087 1.72092 A19 2.09401 0.00002 0.00000 0.00020 0.00020 2.09420 A20 2.09475 -0.00003 0.00000 -0.00008 -0.00008 2.09467 A21 1.72087 0.00003 0.00000 0.00107 0.00107 1.72194 A22 2.01184 0.00001 0.00000 0.00004 0.00004 2.01188 A23 1.28768 -0.00002 0.00000 -0.00080 -0.00080 1.28688 A24 2.05770 -0.00001 0.00000 -0.00073 -0.00073 2.05697 A25 1.10720 -0.00003 0.00000 -0.00004 -0.00004 1.10716 A26 1.10748 -0.00002 0.00000 0.00000 0.00000 1.10747 D1 -2.95156 0.00003 0.00000 0.00002 0.00002 -2.95155 D2 0.60368 0.00004 0.00000 -0.00032 -0.00032 0.60336 D3 0.01136 0.00000 0.00000 -0.00007 -0.00007 0.01129 D4 -2.71658 0.00001 0.00000 -0.00041 -0.00041 -2.71699 D5 0.00036 -0.00001 0.00000 -0.00035 -0.00035 0.00001 D6 2.96502 -0.00002 0.00000 -0.00042 -0.00042 2.96460 D7 -2.96475 0.00002 0.00000 -0.00024 -0.00024 -2.96499 D8 -0.00010 0.00000 0.00000 -0.00031 -0.00031 -0.00041 D9 -1.74967 0.00004 0.00000 0.00064 0.00064 -1.74903 D10 1.78525 0.00005 0.00000 0.00035 0.00035 1.78560 D11 2.95184 -0.00003 0.00000 -0.00050 -0.00050 2.95134 D12 -0.01061 -0.00002 0.00000 -0.00045 -0.00045 -0.01107 D13 -0.60376 -0.00003 0.00000 -0.00051 -0.00051 -0.60427 D14 2.71697 -0.00002 0.00000 -0.00046 -0.00046 2.71651 D15 1.74951 -0.00002 0.00000 0.00037 0.00037 1.74988 D16 -1.78572 -0.00003 0.00000 0.00028 0.00027 -1.78545 D17 0.00151 -0.00002 0.00000 -0.00226 -0.00226 -0.00076 D18 2.69778 -0.00001 0.00000 -0.00185 -0.00185 2.69593 D19 -1.32802 -0.00001 0.00000 -0.00194 -0.00194 -1.32996 D20 -2.69544 -0.00001 0.00000 -0.00260 -0.00260 -2.69804 D21 0.00083 0.00000 0.00000 -0.00218 -0.00218 -0.00135 D22 2.25822 -0.00001 0.00000 -0.00227 -0.00227 2.25594 D23 1.33041 0.00000 0.00000 -0.00205 -0.00205 1.32836 D24 -2.25650 0.00000 0.00000 -0.00163 -0.00163 -2.25813 D25 0.00089 0.00000 0.00000 -0.00173 -0.00173 -0.00084 D26 -2.16956 0.00001 0.00000 0.00249 0.00249 -2.16706 D27 -0.24245 0.00001 0.00000 0.00269 0.00269 -0.23976 D28 2.03986 0.00000 0.00000 0.00192 0.00192 2.04178 D29 -2.04190 0.00001 0.00000 0.00175 0.00175 -2.04015 D30 2.16720 -0.00001 0.00000 0.00182 0.00182 2.16903 D31 0.23989 -0.00001 0.00000 0.00206 0.00206 0.24195 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005431 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-2.025858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168194 0.625856 0.332557 2 6 0 1.187513 0.358642 0.331533 3 6 0 0.219050 3.015727 0.330914 4 6 0 -0.646780 1.938803 0.332256 5 6 0 1.726015 1.323880 -1.476739 6 1 0 2.788196 1.124825 -1.270309 7 1 0 1.208691 0.550552 -2.062834 8 6 0 1.253440 2.623459 -1.476268 9 1 0 1.939628 3.458065 -1.268745 10 1 0 0.360804 2.884398 -2.063046 11 1 0 -0.165208 4.029351 0.150722 12 1 0 1.545699 -0.664596 0.152006 13 1 0 1.180826 2.975690 0.864804 14 1 0 1.898194 1.008691 0.864491 15 1 0 -1.722788 2.104311 0.162437 16 1 0 -0.885305 -0.193386 0.163355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381791 0.000000 3 C 2.421042 2.828077 0.000000 4 C 1.397453 2.421061 1.381821 0.000000 5 C 2.710871 2.119320 2.898431 3.046432 0.000000 6 H 3.399764 2.390631 3.569304 3.876832 1.100211 7 H 2.763943 2.402138 3.575822 3.332637 1.099621 8 C 3.046853 2.898601 2.118901 2.711153 1.382836 9 H 3.876660 3.568331 2.390598 3.400127 2.154910 10 H 3.334632 3.577275 2.401746 2.765294 2.154710 11 H 3.408350 3.916203 1.098889 2.152964 3.680344 12 H 2.152973 1.098883 3.916220 3.408392 2.576696 13 H 2.761316 2.670836 1.100752 2.167691 2.916939 14 H 2.167828 1.100762 2.670659 2.761390 2.368617 15 H 2.152099 3.397911 2.151697 1.101828 3.897463 16 H 1.101832 2.151648 3.397952 2.152127 3.436713 6 7 8 9 10 6 H 0.000000 7 H 1.858149 0.000000 8 C 2.154947 2.154764 0.000000 9 H 2.482755 3.101366 1.100221 0.000000 10 H 3.101090 2.483093 1.099635 1.858142 0.000000 11 H 4.379291 4.346201 2.576080 2.602228 2.547229 12 H 2.601693 2.548661 3.680761 4.378361 4.348079 13 H 3.250853 3.801728 2.368535 2.315275 3.041887 14 H 2.315807 3.042127 2.915876 3.248360 3.801621 15 H 4.833335 3.994943 3.436976 4.158632 3.146851 16 H 4.157845 3.145502 3.898360 4.833658 3.997800 11 12 13 14 15 11 H 0.000000 12 H 4.996032 0.000000 13 H 1.852545 3.727318 0.000000 14 H 3.727127 1.852506 2.093729 0.000000 15 H 2.476282 4.283685 3.111848 3.847697 0.000000 16 H 4.283713 2.476276 3.847592 3.111984 2.445565 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 -1.255935 0.697034 0.286623 2 6 0 -0.385744 1.413485 -0.512633 3 6 0 -0.381637 -1.414589 -0.512186 4 6 0 -1.253936 -0.700417 0.286864 5 6 0 1.454721 0.693413 0.252679 6 1 0 1.998882 1.244884 -0.528495 7 1 0 1.297777 1.242621 1.192309 8 6 0 1.456966 -0.689421 0.251628 9 1 0 2.002347 -1.237868 -0.530836 10 1 0 1.303069 -1.240466 1.190703 11 1 0 -0.268533 -2.498368 -0.370106 12 1 0 -0.275887 2.497659 -0.371063 13 1 0 -0.088189 -1.047231 -1.507471 14 1 0 -0.090409 1.046497 -1.507507 15 1 0 -1.840930 -1.225160 1.057648 16 1 0 -1.844733 1.220401 1.056972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769292 3.8589082 2.4546665 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2052177454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000006 -0.000834 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654757437 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0052 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 -0.000060194 -0.000027463 0.000047390 2 6 0.000073360 -0.000040256 -0.000023540 3 6 0.000000938 0.000076404 0.000008019 4 6 -0.000054102 -0.000020754 -0.000007916 5 6 0.000046091 -0.000086509 0.000011941 6 1 0.000011124 0.000000521 0.000000048 7 1 -0.000001514 0.000009891 -0.000028362 8 6 -0.000022636 0.000083219 -0.000021053 9 1 0.000015117 0.000005617 -0.000017699 10 1 -0.000009178 -0.000008735 -0.000004565 11 1 0.000004317 0.000008249 0.000006577 12 1 0.000004053 -0.000003020 -0.000000096 13 1 0.000010714 0.000015093 0.000013065 14 1 -0.000003589 -0.000011443 0.000019356 15 1 -0.000007105 -0.000001455 0.000003558 16 1 -0.000007395 0.000000643 -0.000006724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086509 RMS 0.000030370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099444 RMS 0.000028135 Search for a saddle point. Step number 38 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31641 0.00267 0.01328 0.01700 0.01802 Eigenvalues --- 0.01843 0.02226 0.02443 0.02522 0.03081 Eigenvalues --- 0.03376 0.03852 0.04060 0.04916 0.05535 Eigenvalues --- 0.06606 0.06935 0.08158 0.09181 0.09629 Eigenvalues --- 0.09666 0.10606 0.10964 0.11311 0.11625 Eigenvalues --- 0.13651 0.19205 0.26488 0.31112 0.31231 Eigenvalues --- 0.33647 0.34232 0.36576 0.36828 0.39878 Eigenvalues --- 0.40290 0.40764 0.41679 0.52710 0.60252 Eigenvalues --- 0.62095 0.76362 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45636 -0.42384 -0.27518 0.26366 -0.22438 D2 R2 R1 R6 D13 1 0.20829 -0.20211 0.19749 0.19016 -0.17888 RFO step: Lambda0=3.057376990D-09 Lambda=-1.70850019D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058581 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61121 0.00010 0.00000 0.00012 0.00012 2.61133 R2 2.64080 0.00007 0.00000 0.00004 0.00004 2.64084 R3 2.08216 0.00001 0.00000 0.00001 0.00001 2.08217 R4 2.07659 0.00000 0.00000 0.00002 0.00002 2.07661 R5 2.08014 0.00001 0.00000 0.00000 0.00000 2.08014 R6 2.61126 0.00009 0.00000 0.00008 0.00008 2.61135 R7 2.07660 0.00001 0.00000 0.00001 0.00001 2.07661 R8 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 R9 2.08215 0.00001 0.00000 0.00002 0.00002 2.08217 R10 2.07910 0.00001 0.00000 0.00003 0.00003 2.07913 R11 2.07798 0.00001 0.00000 0.00002 0.00002 2.07800 R12 2.61318 0.00010 0.00000 0.00012 0.00012 2.61330 R13 4.47604 0.00002 0.00000 -0.00003 -0.00003 4.47601 R14 2.07912 0.00001 0.00000 0.00001 0.00001 2.07913 R15 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 R16 4.47588 0.00004 0.00000 0.00010 0.00010 4.47598 A1 2.11495 0.00003 0.00000 0.00004 0.00004 2.11499 A2 2.08823 -0.00001 0.00000 0.00002 0.00002 2.08824 A3 2.06649 -0.00002 0.00000 -0.00009 -0.00009 2.06640 A4 2.09439 0.00002 0.00000 -0.00003 -0.00003 2.09435 A5 2.11634 -0.00003 0.00000 -0.00001 -0.00001 2.11633 A6 2.00264 0.00001 0.00000 -0.00007 -0.00007 2.00257 A7 2.09432 0.00002 0.00000 0.00001 0.00001 2.09433 A8 2.11608 -0.00002 0.00000 0.00023 0.00023 2.11630 A9 2.00271 0.00000 0.00000 -0.00017 -0.00017 2.00255 A10 2.11488 0.00003 0.00000 0.00010 0.00010 2.11498 A11 2.06645 -0.00002 0.00000 -0.00004 -0.00004 2.06641 A12 2.08827 -0.00001 0.00000 -0.00005 -0.00005 2.08822 A13 2.01193 0.00001 0.00000 0.00004 0.00004 2.01196 A14 2.09428 0.00002 0.00000 -0.00013 -0.00013 2.09415 A15 1.28730 0.00000 0.00000 -0.00026 -0.00026 1.28704 A16 2.09478 -0.00003 0.00000 -0.00005 -0.00005 2.09473 A17 2.05720 0.00000 0.00000 -0.00002 -0.00002 2.05718 A18 1.72092 0.00003 0.00000 0.00050 0.00050 1.72142 A19 2.09420 0.00001 0.00000 -0.00007 -0.00007 2.09413 A20 2.09467 -0.00002 0.00000 0.00002 0.00002 2.09469 A21 1.72194 0.00002 0.00000 -0.00022 -0.00022 1.72173 A22 2.01188 0.00001 0.00000 0.00004 0.00004 2.01192 A23 1.28688 0.00000 0.00000 0.00010 0.00010 1.28697 A24 2.05697 0.00000 0.00000 0.00016 0.00016 2.05713 A25 1.10716 0.00008 0.00000 0.00022 0.00022 1.10738 A26 1.10747 0.00006 0.00000 -0.00002 -0.00002 1.10746 D1 -2.95155 0.00000 0.00000 0.00015 0.00015 -2.95139 D2 0.60336 0.00002 0.00000 0.00048 0.00048 0.60384 D3 0.01129 -0.00001 0.00000 -0.00006 -0.00006 0.01123 D4 -2.71699 0.00001 0.00000 0.00026 0.00026 -2.71673 D5 0.00001 0.00000 0.00000 0.00008 0.00008 0.00008 D6 2.96460 0.00000 0.00000 0.00013 0.00013 2.96473 D7 -2.96499 0.00000 0.00000 0.00028 0.00028 -2.96472 D8 -0.00041 0.00001 0.00000 0.00033 0.00033 -0.00007 D9 -1.74903 -0.00002 0.00000 -0.00046 -0.00046 -1.74949 D10 1.78560 -0.00001 0.00000 -0.00016 -0.00016 1.78544 D11 2.95134 0.00001 0.00000 -0.00008 -0.00008 2.95126 D12 -0.01107 0.00000 0.00000 -0.00014 -0.00014 -0.01120 D13 -0.60427 0.00000 0.00000 0.00008 0.00008 -0.60418 D14 2.71651 0.00000 0.00000 0.00002 0.00002 2.71654 D15 1.74988 0.00000 0.00000 -0.00018 -0.00018 1.74969 D16 -1.78545 0.00000 0.00000 0.00001 0.00001 -1.78544 D17 -0.00076 0.00000 0.00000 0.00068 0.00068 -0.00008 D18 2.69593 -0.00001 0.00000 0.00066 0.00066 2.69659 D19 -1.32996 -0.00001 0.00000 0.00069 0.00069 -1.32927 D20 -2.69804 0.00002 0.00000 0.00104 0.00104 -2.69701 D21 -0.00135 0.00001 0.00000 0.00102 0.00102 -0.00034 D22 2.25594 0.00001 0.00000 0.00105 0.00105 2.25699 D23 1.32836 0.00002 0.00000 0.00066 0.00066 1.32902 D24 -2.25813 0.00000 0.00000 0.00064 0.00064 -2.25749 D25 -0.00084 0.00001 0.00000 0.00067 0.00067 -0.00017 D26 -2.16706 -0.00001 0.00000 -0.00112 -0.00112 -2.16819 D27 -0.23976 -0.00001 0.00000 -0.00120 -0.00120 -0.24096 D28 2.04178 -0.00002 0.00000 -0.00086 -0.00086 2.04092 D29 -2.04015 0.00002 0.00000 -0.00039 -0.00039 -2.04054 D30 2.16903 0.00001 0.00000 -0.00036 -0.00036 2.16866 D31 0.24195 0.00001 0.00000 -0.00044 -0.00044 0.24150 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002353 0.001800 NO RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-8.389800D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168418 0.625900 0.332639 2 6 0 1.187303 0.358430 0.331320 3 6 0 0.219082 3.015854 0.331075 4 6 0 -0.646825 1.938934 0.332567 5 6 0 1.726469 1.323915 -1.476584 6 1 0 2.788685 1.125524 -1.269614 7 1 0 1.209936 0.550366 -2.063100 8 6 0 1.253259 2.623334 -1.476513 9 1 0 1.939157 3.458292 -1.269410 10 1 0 0.360411 2.883658 -2.063241 11 1 0 -0.165158 4.029511 0.150990 12 1 0 1.545244 -0.664847 0.151469 13 1 0 1.181087 2.975937 0.864568 14 1 0 1.898150 1.008051 0.864576 15 1 0 -1.722880 2.104561 0.163099 16 1 0 -0.885719 -0.193153 0.163293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 C 2.421165 2.828313 0.000000 4 C 1.397474 2.421160 1.381865 0.000000 5 C 2.711293 2.119287 2.898707 3.046933 0.000000 6 H 3.400190 2.390783 3.569091 3.877028 1.100226 7 H 2.764983 2.402206 3.576660 3.333902 1.099630 8 C 3.046957 2.898689 2.119191 2.711364 1.382901 9 H 3.876968 3.568860 2.390808 3.400306 2.154930 10 H 3.334272 3.576932 2.402123 2.765307 2.154780 11 H 3.408457 3.916440 1.098896 2.153017 3.680692 12 H 2.153018 1.098892 3.916443 3.408466 2.576543 13 H 2.761664 2.671279 1.100755 2.167870 2.916781 14 H 2.167879 1.100760 2.671173 2.761607 2.368602 15 H 2.152101 3.398005 2.151717 1.101838 3.898202 16 H 1.101837 2.151720 3.398008 2.152097 3.437182 6 7 8 9 10 6 H 0.000000 7 H 1.858191 0.000000 8 C 2.154942 2.154799 0.000000 9 H 2.482641 3.101248 1.100228 0.000000 10 H 3.101192 2.483132 1.099634 1.858174 0.000000 11 H 4.379091 4.347129 2.576433 2.602300 2.547944 12 H 2.602123 2.548232 3.680722 4.378851 4.347488 13 H 3.250097 3.802035 2.368586 2.315426 3.042054 14 H 2.315517 3.042104 2.916457 3.249501 3.801928 15 H 4.833776 3.996610 3.437275 4.158748 3.147011 16 H 4.158530 3.146652 3.898307 4.833799 3.997131 11 12 13 14 15 11 H 0.000000 12 H 4.996246 0.000000 13 H 1.852455 3.727791 0.000000 14 H 3.727689 1.852472 2.094458 0.000000 15 H 2.476303 4.283736 3.111974 3.847891 0.000000 16 H 4.283719 2.476332 3.847935 3.112012 2.445471 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 -1.255188 0.698591 0.286648 2 6 0 -0.383906 1.414091 -0.512381 3 6 0 -0.383515 -1.414222 -0.512256 4 6 0 -1.255034 -0.698883 0.286679 5 6 0 1.455878 0.691646 0.252240 6 1 0 2.000595 1.241739 -0.529539 7 1 0 1.300427 1.241601 1.191692 8 6 0 1.456098 -0.691255 0.252016 9 1 0 2.000936 -1.240901 -0.529996 10 1 0 1.301134 -1.241531 1.191367 11 1 0 -0.271887 -2.498164 -0.370201 12 1 0 -0.272585 2.498081 -0.370478 13 1 0 -0.089120 -1.047349 -1.507444 14 1 0 -0.089242 1.047109 -1.507455 15 1 0 -1.842962 -1.222932 1.057237 16 1 0 -1.843290 1.222539 1.057142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766558 3.8582714 2.4542169 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003124466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000004 0.000648 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654663794 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0052 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 0.000006282 0.000000783 0.000018398 2 6 0.000010168 -0.000028335 -0.000017953 3 6 -0.000018193 0.000026999 -0.000007995 4 6 0.000009891 0.000008655 -0.000003241 5 6 0.000012342 -0.000009410 0.000005427 6 1 -0.000000596 -0.000003470 -0.000003383 7 1 -0.000005770 0.000008157 -0.000004028 8 6 0.000004601 0.000016080 -0.000012760 9 1 -0.000001676 0.000002044 -0.000003085 10 1 -0.000003568 -0.000010561 0.000002631 11 1 -0.000001382 -0.000001527 0.000000601 12 1 -0.000001672 0.000000347 0.000000312 13 1 -0.000000722 -0.000010386 0.000011584 14 1 -0.000011072 0.000001495 0.000013655 15 1 0.000000526 -0.000000729 0.000000799 16 1 0.000000843 -0.000000141 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028335 RMS 0.000009660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018194 RMS 0.000007506 Search for a saddle point. Step number 39 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 16 18 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31622 0.00168 0.01350 0.01686 0.01792 Eigenvalues --- 0.01798 0.02235 0.02531 0.02614 0.03168 Eigenvalues --- 0.03375 0.03827 0.04043 0.04969 0.05558 Eigenvalues --- 0.06618 0.06938 0.08163 0.09183 0.09634 Eigenvalues --- 0.09648 0.10617 0.10938 0.11241 0.11647 Eigenvalues --- 0.13680 0.19209 0.24830 0.31112 0.31199 Eigenvalues --- 0.33584 0.34231 0.36612 0.36827 0.39842 Eigenvalues --- 0.40291 0.40792 0.41679 0.52973 0.60419 Eigenvalues --- 0.62192 0.76043 Eigenvectors required to have negative eigenvalues: A26 A25 R13 R12 R16 1 -0.45625 -0.42372 -0.27540 0.26359 -0.22417 D2 R2 R1 R6 D13 1 0.20594 -0.20297 0.19854 0.19052 -0.17593 RFO step: Lambda0=3.557415751D-10 Lambda=-2.61111012D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044476 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00000 0.00000 -0.00004 -0.00004 2.61129 R2 2.64084 0.00002 0.00000 0.00000 0.00000 2.64084 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 2.07661 0.00000 0.00000 0.00000 0.00000 2.07660 R5 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R6 2.61135 0.00000 0.00000 -0.00003 -0.00003 2.61132 R7 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R8 2.08013 0.00001 0.00000 0.00000 0.00000 2.08013 R9 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R10 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R11 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R12 2.61330 0.00001 0.00000 -0.00002 -0.00002 2.61329 R13 4.47601 0.00001 0.00000 0.00014 0.00014 4.47615 R14 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 4.47598 0.00001 0.00000 0.00003 0.00003 4.47600 A1 2.11499 0.00002 0.00000 0.00007 0.00007 2.11506 A2 2.08824 -0.00001 0.00000 -0.00005 -0.00005 2.08820 A3 2.06640 -0.00001 0.00000 -0.00004 -0.00004 2.06637 A4 2.09435 0.00001 0.00000 -0.00001 -0.00001 2.09435 A5 2.11633 -0.00002 0.00000 -0.00004 -0.00004 2.11629 A6 2.00257 0.00001 0.00000 0.00000 0.00000 2.00258 A7 2.09433 0.00001 0.00000 0.00002 0.00002 2.09435 A8 2.11630 -0.00002 0.00000 -0.00012 -0.00012 2.11618 A9 2.00255 0.00001 0.00000 0.00013 0.00013 2.00267 A10 2.11498 0.00002 0.00000 0.00004 0.00004 2.11502 A11 2.06641 -0.00001 0.00000 -0.00006 -0.00006 2.06635 A12 2.08822 -0.00001 0.00000 0.00001 0.00001 2.08824 A13 2.01196 0.00000 0.00000 0.00001 0.00001 2.01197 A14 2.09415 0.00001 0.00000 0.00004 0.00004 2.09419 A15 1.28704 0.00000 0.00000 -0.00016 -0.00016 1.28688 A16 2.09473 -0.00001 0.00000 -0.00005 -0.00005 2.09467 A17 2.05718 0.00000 0.00000 -0.00028 -0.00028 2.05690 A18 1.72142 0.00001 0.00000 0.00043 0.00043 1.72185 A19 2.09413 0.00001 0.00000 0.00010 0.00010 2.09422 A20 2.09469 -0.00001 0.00000 -0.00010 -0.00010 2.09459 A21 1.72173 0.00001 0.00000 -0.00037 -0.00037 1.72136 A22 2.01192 0.00000 0.00000 0.00004 0.00004 2.01196 A23 1.28697 0.00000 0.00000 0.00019 0.00019 1.28717 A24 2.05713 0.00000 0.00000 0.00021 0.00021 2.05734 A25 1.10738 0.00001 0.00000 -0.00005 -0.00005 1.10733 A26 1.10746 0.00001 0.00000 -0.00001 -0.00001 1.10744 D1 -2.95139 0.00000 0.00000 0.00016 0.00016 -2.95124 D2 0.60384 0.00001 0.00000 0.00026 0.00026 0.60410 D3 0.01123 0.00000 0.00000 0.00007 0.00007 0.01130 D4 -2.71673 0.00000 0.00000 0.00018 0.00018 -2.71655 D5 0.00008 0.00000 0.00000 0.00008 0.00008 0.00016 D6 2.96473 0.00000 0.00000 0.00005 0.00005 2.96478 D7 -2.96472 0.00000 0.00000 0.00016 0.00016 -2.96455 D8 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D9 -1.74949 0.00000 0.00000 -0.00010 -0.00010 -1.74960 D10 1.78544 0.00001 0.00000 0.00000 0.00000 1.78544 D11 2.95126 0.00000 0.00000 0.00001 0.00001 2.95127 D12 -0.01120 0.00000 0.00000 0.00005 0.00005 -0.01115 D13 -0.60418 0.00000 0.00000 0.00010 0.00010 -0.60408 D14 2.71654 0.00000 0.00000 0.00014 0.00014 2.71668 D15 1.74969 0.00000 0.00000 -0.00011 -0.00011 1.74959 D16 -1.78544 -0.00001 0.00000 -0.00004 -0.00004 -1.78548 D17 -0.00008 0.00000 0.00000 0.00048 0.00048 0.00040 D18 2.69659 0.00000 0.00000 0.00058 0.00058 2.69717 D19 -1.32927 0.00000 0.00000 0.00046 0.00046 -1.32880 D20 -2.69701 0.00000 0.00000 0.00050 0.00050 -2.69650 D21 -0.00034 0.00000 0.00000 0.00060 0.00060 0.00026 D22 2.25699 0.00000 0.00000 0.00048 0.00048 2.25747 D23 1.32902 0.00000 0.00000 0.00054 0.00054 1.32956 D24 -2.25749 0.00000 0.00000 0.00063 0.00063 -2.25686 D25 -0.00017 0.00000 0.00000 0.00052 0.00052 0.00036 D26 -2.16819 0.00000 0.00000 -0.00070 -0.00070 -2.16888 D27 -0.24096 0.00001 0.00000 -0.00072 -0.00072 -0.24168 D28 2.04092 0.00000 0.00000 -0.00062 -0.00062 2.04029 D29 -2.04054 0.00000 0.00000 -0.00065 -0.00065 -2.04119 D30 2.16866 0.00000 0.00000 -0.00085 -0.00085 2.16782 D31 0.24150 -0.00001 0.00000 -0.00095 -0.00095 0.24055 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-1.287813D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,15) 1.1018 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R13 R(5,14) 2.3686 -DE/DX = 0.0 ! ! R14 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3686 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1798 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.6476 -DE/DX = 0.0 ! ! A3 A(4,1,16) 118.3962 -DE/DX = 0.0 ! ! A4 A(1,2,12) 119.9977 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.2567 -DE/DX = 0.0 ! ! A6 A(12,2,14) 114.739 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9964 -DE/DX = 0.0 ! ! A8 A(4,3,13) 121.2552 -DE/DX = 0.0 ! ! A9 A(11,3,13) 114.7375 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.1794 -DE/DX = 0.0 ! ! A11 A(1,4,15) 118.3965 -DE/DX = 0.0 ! ! A12 A(3,4,15) 119.6464 -DE/DX = 0.0 ! ! A13 A(6,5,7) 115.2769 -DE/DX = 0.0 ! ! A14 A(6,5,8) 119.986 -DE/DX = 0.0 ! ! A15 A(6,5,14) 73.7421 -DE/DX = 0.0 ! ! A16 A(7,5,8) 120.0191 -DE/DX = 0.0 ! ! A17 A(7,5,14) 117.8678 -DE/DX = 0.0 ! ! A18 A(8,5,14) 98.6302 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.9847 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.0169 -DE/DX = 0.0 ! ! A21 A(5,8,13) 98.6476 -DE/DX = 0.0 ! ! A22 A(9,8,10) 115.2748 -DE/DX = 0.0 ! ! A23 A(9,8,13) 73.7381 -DE/DX = 0.0 ! ! A24 A(10,8,13) 117.8648 -DE/DX = 0.0 ! ! A25 A(3,13,8) 63.4483 -DE/DX = 0.0 ! ! A26 A(2,14,5) 63.4526 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -169.1023 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 34.5973 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 0.6434 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) -155.657 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0048 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 169.8664 -DE/DX = 0.0 ! ! D7 D(16,1,4,3) -169.8657 -DE/DX = 0.0 ! ! D8 D(16,1,4,15) -0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,14,5) -100.2384 -DE/DX = 0.0 ! ! D10 D(12,2,14,5) 102.2983 -DE/DX = 0.0 ! ! D11 D(11,3,4,1) 169.0949 -DE/DX = 0.0 ! ! D12 D(11,3,4,15) -0.6419 -DE/DX = 0.0 ! ! D13 D(13,3,4,1) -34.6171 -DE/DX = 0.0 ! ! D14 D(13,3,4,15) 155.6461 -DE/DX = 0.0 ! ! D15 D(4,3,13,8) 100.2501 -DE/DX = 0.0 ! ! D16 D(11,3,13,8) -102.2983 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0046 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5032 -DE/DX = 0.0 ! ! D19 D(6,5,8,13) -76.1614 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5271 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.0193 -DE/DX = 0.0 ! ! D22 D(7,5,8,13) 129.316 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 76.1473 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -129.3449 -DE/DX = 0.0 ! ! D25 D(14,5,8,13) -0.0095 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) -124.2279 -DE/DX = 0.0 ! ! D27 D(7,5,14,2) -13.8059 -DE/DX = 0.0 ! ! D28 D(8,5,14,2) 116.9359 -DE/DX = 0.0 ! ! D29 D(5,8,13,3) -116.9143 -DE/DX = 0.0 ! ! D30 D(9,8,13,3) 124.2552 -DE/DX = 0.0 ! ! D31 D(10,8,13,3) 13.8372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168418 0.625900 0.332639 2 6 0 1.187303 0.358430 0.331320 3 6 0 0.219082 3.015854 0.331075 4 6 0 -0.646825 1.938934 0.332567 5 6 0 1.726469 1.323915 -1.476584 6 1 0 2.788685 1.125524 -1.269614 7 1 0 1.209936 0.550366 -2.063100 8 6 0 1.253259 2.623334 -1.476513 9 1 0 1.939157 3.458292 -1.269410 10 1 0 0.360411 2.883658 -2.063241 11 1 0 -0.165158 4.029511 0.150990 12 1 0 1.545244 -0.664847 0.151469 13 1 0 1.181087 2.975937 0.864568 14 1 0 1.898150 1.008051 0.864576 15 1 0 -1.722880 2.104561 0.163099 16 1 0 -0.885719 -0.193153 0.163293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 C 2.421165 2.828313 0.000000 4 C 1.397474 2.421160 1.381865 0.000000 5 C 2.711293 2.119287 2.898707 3.046933 0.000000 6 H 3.400190 2.390783 3.569091 3.877028 1.100226 7 H 2.764983 2.402206 3.576660 3.333902 1.099630 8 C 3.046957 2.898689 2.119191 2.711364 1.382901 9 H 3.876968 3.568860 2.390808 3.400306 2.154930 10 H 3.334272 3.576932 2.402123 2.765307 2.154780 11 H 3.408457 3.916440 1.098896 2.153017 3.680692 12 H 2.153018 1.098892 3.916443 3.408466 2.576543 13 H 2.761664 2.671279 1.100755 2.167870 2.916781 14 H 2.167879 1.100760 2.671173 2.761607 2.368602 15 H 2.152101 3.398005 2.151717 1.101838 3.898202 16 H 1.101837 2.151720 3.398008 2.152097 3.437182 6 7 8 9 10 6 H 0.000000 7 H 1.858191 0.000000 8 C 2.154942 2.154799 0.000000 9 H 2.482641 3.101248 1.100228 0.000000 10 H 3.101192 2.483132 1.099634 1.858174 0.000000 11 H 4.379091 4.347129 2.576433 2.602300 2.547944 12 H 2.602123 2.548232 3.680722 4.378851 4.347488 13 H 3.250097 3.802035 2.368586 2.315426 3.042054 14 H 2.315517 3.042104 2.916457 3.249501 3.801928 15 H 4.833776 3.996610 3.437275 4.158748 3.147011 16 H 4.158530 3.146652 3.898307 4.833799 3.997131 11 12 13 14 15 11 H 0.000000 12 H 4.996246 0.000000 13 H 1.852455 3.727791 0.000000 14 H 3.727689 1.852472 2.094458 0.000000 15 H 2.476303 4.283736 3.111974 3.847891 0.000000 16 H 4.283719 2.476332 3.847935 3.112012 2.445471 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 -1.255188 0.698591 0.286648 2 6 0 -0.383906 1.414091 -0.512381 3 6 0 -0.383515 -1.414222 -0.512256 4 6 0 -1.255034 -0.698883 0.286679 5 6 0 1.455878 0.691646 0.252240 6 1 0 2.000595 1.241739 -0.529539 7 1 0 1.300427 1.241601 1.191692 8 6 0 1.456098 -0.691255 0.252016 9 1 0 2.000936 -1.240901 -0.529996 10 1 0 1.301134 -1.241531 1.191367 11 1 0 -0.271887 -2.498164 -0.370201 12 1 0 -0.272585 2.498081 -0.370478 13 1 0 -0.089120 -1.047349 -1.507444 14 1 0 -0.089242 1.047109 -1.507455 15 1 0 -1.842962 -1.222932 1.057237 16 1 0 -1.843290 1.222539 1.057142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766558 3.8582714 2.4542169 ********************************************************************** 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) Virtual (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 -- -1.36477 -1.17081 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46891 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891984 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891988 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890068 0.000000 0.000000 0.000000 14 H 0.000000 0.890062 0.000000 0.000000 15 H 0.000000 0.000000 0.878530 0.000000 16 H 0.000000 0.000000 0.000000 0.878528 Mulliken charges: 1 1 C -0.165102 2 C -0.169157 3 C -0.169133 4 C -0.165128 5 C -0.212138 6 H 0.104613 7 H 0.108016 8 C -0.212139 9 H 0.104602 10 H 0.108012 11 H 0.102368 12 H 0.102374 13 H 0.109932 14 H 0.109938 15 H 0.121470 16 H 0.121472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043155 3 C 0.043166 4 C -0.043658 5 C 0.000491 8 C 0.000475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0001 Z= -0.1266 Tot= 0.5606 N-N= 1.422003124466D+02 E-N=-2.403682113516D+02 KE=-2.140090539999D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RAM1|ZDO|C6H10|LT611|02-Dec-2013|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Requ ired||0,1|C,-0.1684181744,0.6258995628,0.3326392339|C,1.1873027108,0.3 584303115,0.3313195837|C,0.2190816606,3.0158538206,0.3310749305|C,-0.6 46824713,1.9389343334,0.3325673176|C,1.726468854,1.3239154563,-1.47658 36458|H,2.7886845121,1.1255240704,-1.2696136302|H,1.2099363806,0.55036 60454,-2.0630996358|C,1.2532592861,2.6233341834,-1.4765131067|H,1.9391 569809,3.4582921413,-1.2694095204|H,0.3604108855,2.8836578845,-2.06324 05605|H,-0.1651582136,4.0295110788,0.1509895878|H,1.5452443992,-0.6648 46745,0.1514685267|H,1.1810867913,2.9759369193,0.8645684581|H,1.898150 1214,1.0080509618,0.8645762263|H,-1.7228802602,2.1045613762,0.16309856 78|H,-0.8857192812,-0.1931528508,0.1632933367||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.1116547|RMSD=6.861e-009|RMSF=9.660e-006|Dipole=0.1803 117,0.0656563,-0.1087017|PG=C01 [X(C6H10)]||@ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:31:00 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1684181744,0.6258995628,0.3326392339 C,0,1.1873027108,0.3584303115,0.3313195837 C,0,0.2190816606,3.0158538206,0.3310749305 C,0,-0.646824713,1.9389343334,0.3325673176 C,0,1.726468854,1.3239154563,-1.4765836458 H,0,2.7886845121,1.1255240704,-1.2696136302 H,0,1.2099363806,0.5503660454,-2.0630996358 C,0,1.2532592861,2.6233341834,-1.4765131067 H,0,1.9391569809,3.4582921413,-1.2694095204 H,0,0.3604108855,2.8836578845,-2.0632405605 H,0,-0.1651582136,4.0295110788,0.1509895878 H,0,1.5452443992,-0.664846745,0.1514685267 H,0,1.1810867913,2.9759369193,0.8645684581 H,0,1.8981501214,1.0080509618,0.8645762263 H,0,-1.7228802602,2.1045613762,0.1630985678 H,0,-0.8857192812,-0.1931528508,0.1632933367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,12) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1008 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.0989 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.3686 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.3686 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1798 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(4,1,16) 118.3962 calculate D2E/DX2 analytically ! ! A4 A(1,2,12) 119.9977 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 121.2567 calculate D2E/DX2 analytically ! ! A6 A(12,2,14) 114.739 calculate D2E/DX2 analytically ! ! A7 A(4,3,11) 119.9964 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 121.2552 calculate D2E/DX2 analytically ! ! A9 A(11,3,13) 114.7375 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 121.1794 calculate D2E/DX2 analytically ! ! A11 A(1,4,15) 118.3965 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 119.6464 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 115.2769 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 119.986 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 73.7421 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 120.0191 calculate D2E/DX2 analytically ! ! A17 A(7,5,14) 117.8678 calculate D2E/DX2 analytically ! ! A18 A(8,5,14) 98.6302 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 119.9847 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 120.0169 calculate D2E/DX2 analytically ! ! A21 A(5,8,13) 98.6476 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 115.2748 calculate D2E/DX2 analytically ! ! A23 A(9,8,13) 73.7381 calculate D2E/DX2 analytically ! ! A24 A(10,8,13) 117.8648 calculate D2E/DX2 analytically ! ! A25 A(3,13,8) 63.4483 calculate D2E/DX2 analytically ! ! A26 A(2,14,5) 63.4526 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,12) -169.1023 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 34.5973 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,12) 0.6434 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) -155.657 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.0048 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,15) 169.8664 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,3) -169.8657 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,15) -0.0042 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,5) -100.2384 calculate D2E/DX2 analytically ! ! D10 D(12,2,14,5) 102.2983 calculate D2E/DX2 analytically ! ! D11 D(11,3,4,1) 169.0949 calculate D2E/DX2 analytically ! ! D12 D(11,3,4,15) -0.6419 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,1) -34.6171 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,15) 155.6461 calculate D2E/DX2 analytically ! ! D15 D(4,3,13,8) 100.2501 calculate D2E/DX2 analytically ! ! D16 D(11,3,13,8) -102.2983 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0046 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.5032 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,13) -76.1614 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -154.5271 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -0.0193 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,13) 129.316 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) 76.1473 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) -129.3449 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,13) -0.0095 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,2) -124.2279 calculate D2E/DX2 analytically ! ! D27 D(7,5,14,2) -13.8059 calculate D2E/DX2 analytically ! ! D28 D(8,5,14,2) 116.9359 calculate D2E/DX2 analytically ! ! D29 D(5,8,13,3) -116.9143 calculate D2E/DX2 analytically ! ! D30 D(9,8,13,3) 124.2552 calculate D2E/DX2 analytically ! ! D31 D(10,8,13,3) 13.8372 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 -0.168418 0.625900 0.332639 2 6 0 1.187303 0.358430 0.331320 3 6 0 0.219082 3.015854 0.331075 4 6 0 -0.646825 1.938934 0.332567 5 6 0 1.726469 1.323915 -1.476584 6 1 0 2.788685 1.125524 -1.269614 7 1 0 1.209936 0.550366 -2.063100 8 6 0 1.253259 2.623334 -1.476513 9 1 0 1.939157 3.458292 -1.269410 10 1 0 0.360411 2.883658 -2.063241 11 1 0 -0.165158 4.029511 0.150990 12 1 0 1.545244 -0.664847 0.151469 13 1 0 1.181087 2.975937 0.864568 14 1 0 1.898150 1.008051 0.864576 15 1 0 -1.722880 2.104561 0.163099 16 1 0 -0.885719 -0.193153 0.163293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381854 0.000000 3 C 2.421165 2.828313 0.000000 4 C 1.397474 2.421160 1.381865 0.000000 5 C 2.711293 2.119287 2.898707 3.046933 0.000000 6 H 3.400190 2.390783 3.569091 3.877028 1.100226 7 H 2.764983 2.402206 3.576660 3.333902 1.099630 8 C 3.046957 2.898689 2.119191 2.711364 1.382901 9 H 3.876968 3.568860 2.390808 3.400306 2.154930 10 H 3.334272 3.576932 2.402123 2.765307 2.154780 11 H 3.408457 3.916440 1.098896 2.153017 3.680692 12 H 2.153018 1.098892 3.916443 3.408466 2.576543 13 H 2.761664 2.671279 1.100755 2.167870 2.916781 14 H 2.167879 1.100760 2.671173 2.761607 2.368602 15 H 2.152101 3.398005 2.151717 1.101838 3.898202 16 H 1.101837 2.151720 3.398008 2.152097 3.437182 6 7 8 9 10 6 H 0.000000 7 H 1.858191 0.000000 8 C 2.154942 2.154799 0.000000 9 H 2.482641 3.101248 1.100228 0.000000 10 H 3.101192 2.483132 1.099634 1.858174 0.000000 11 H 4.379091 4.347129 2.576433 2.602300 2.547944 12 H 2.602123 2.548232 3.680722 4.378851 4.347488 13 H 3.250097 3.802035 2.368586 2.315426 3.042054 14 H 2.315517 3.042104 2.916457 3.249501 3.801928 15 H 4.833776 3.996610 3.437275 4.158748 3.147011 16 H 4.158530 3.146652 3.898307 4.833799 3.997131 11 12 13 14 15 11 H 0.000000 12 H 4.996246 0.000000 13 H 1.852455 3.727791 0.000000 14 H 3.727689 1.852472 2.094458 0.000000 15 H 2.476303 4.283736 3.111974 3.847891 0.000000 16 H 4.283719 2.476332 3.847935 3.112012 2.445471 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 -1.255188 0.698591 0.286648 2 6 0 -0.383906 1.414091 -0.512381 3 6 0 -0.383515 -1.414222 -0.512256 4 6 0 -1.255034 -0.698883 0.286679 5 6 0 1.455878 0.691646 0.252240 6 1 0 2.000595 1.241739 -0.529539 7 1 0 1.300427 1.241601 1.191692 8 6 0 1.456098 -0.691255 0.252016 9 1 0 2.000936 -1.240901 -0.529996 10 1 0 1.301134 -1.241531 1.191367 11 1 0 -0.271887 -2.498164 -0.370201 12 1 0 -0.272585 2.498081 -0.370478 13 1 0 -0.089120 -1.047349 -1.507444 14 1 0 -0.089242 1.047109 -1.507455 15 1 0 -1.842962 -1.222932 1.057237 16 1 0 -1.843290 1.222539 1.057142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766558 3.8582714 2.4542169 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2003124466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\am1_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654663794 A.U. after 2 cycles NFock= 1 Conv=0.88D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.34D-09 Max=1.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36477 -1.17081 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46891 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03378 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169157 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165128 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891984 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895398 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891988 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897632 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890068 0.000000 0.000000 0.000000 14 H 0.000000 0.890062 0.000000 0.000000 15 H 0.000000 0.000000 0.878530 0.000000 16 H 0.000000 0.000000 0.000000 0.878528 Mulliken charges: 1 1 C -0.165102 2 C -0.169157 3 C -0.169133 4 C -0.165128 5 C -0.212138 6 H 0.104613 7 H 0.108016 8 C -0.212139 9 H 0.104602 10 H 0.108012 11 H 0.102368 12 H 0.102374 13 H 0.109932 14 H 0.109938 15 H 0.121470 16 H 0.121472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043630 2 C 0.043155 3 C 0.043166 4 C -0.043658 5 C 0.000491 8 C 0.000475 APT charges: 1 1 C -0.168900 2 C -0.032876 3 C -0.032809 4 C -0.168970 5 C -0.129051 6 H 0.064613 7 H 0.052447 8 C -0.129082 9 H 0.064594 10 H 0.052450 11 H 0.067318 12 H 0.067325 13 H 0.044904 14 H 0.044914 15 H 0.101544 16 H 0.101542 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067359 2 C 0.079363 3 C 0.079413 4 C -0.067426 5 C -0.011991 8 C -0.012038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0001 Z= -0.1266 Tot= 0.5606 N-N= 1.422003124466D+02 E-N=-2.403682113536D+02 KE=-2.140090540009D+01 Exact polarizability: 66.762 -0.001 74.359 -8.394 -0.002 41.026 Approx polarizability: 55.347 0.000 63.267 -7.302 -0.001 28.363 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 --- -956.1958 -3.5605 -0.1104 -0.0693 -0.0032 0.4779 Low frequencies --- 1.5457 147.2098 246.6259 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3285885 1.4056493 1.2375638 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 -- -956.1958 147.2098 246.6259 Red. masses -- 6.2260 1.9527 4.8562 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6202 0.2693 0.3403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 6 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 7 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 8 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 9 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 10 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 11 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 12 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 13 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 14 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 15 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 16 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 4 5 6 A A A Frequencies -- 272.4064 389.7213 422.1104 Red. masses -- 2.8229 2.8258 2.0649 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4650 0.0432 2.4978 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 6 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 8 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 9 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 10 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 11 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 12 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 13 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 14 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 15 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 16 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 7 8 9 A A A Frequencies -- 505.9958 629.6495 685.4577 Red. masses -- 3.5550 2.0822 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8470 0.5525 1.2949 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 2 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 3 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 4 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 5 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 6 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 7 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 8 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 9 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 10 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 11 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 12 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 13 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 14 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 15 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 16 1 0.25 -0.06 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 10 11 12 A A A Frequencies -- 729.5007 816.7710 876.3141 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2783 0.3666 0.3659 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 0.07 0.02 0.02 -0.01 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 0.01 0.02 -0.01 0.00 0.02 6 1 0.00 -0.02 -0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 7 1 0.01 0.01 -0.02 0.04 -0.02 0.03 -0.09 0.42 -0.26 8 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 9 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 10 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.04 -0.09 -0.42 -0.26 11 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 12 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 0.01 0.00 0.02 13 1 0.25 0.14 0.15 0.36 0.12 0.18 0.04 -0.01 0.01 14 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 15 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 16 1 -0.31 0.03 -0.26 0.04 0.01 0.07 0.03 0.00 0.03 13 14 15 A A A Frequencies -- 916.2754 923.2463 938.4778 Red. masses -- 1.2148 1.1524 1.0718 Frc consts -- 0.6009 0.5787 0.5562 IR Inten -- 2.2051 29.2929 0.9492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 5 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 6 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 7 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 8 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 9 1 0.29 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 10 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 11 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 12 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 13 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 14 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 15 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 16 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 16 17 18 A A A Frequencies -- 984.3582 992.5194 1046.4320 Red. masses -- 1.4585 1.2843 1.0830 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6388 2.4723 1.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 0.01 0.00 0.00 2 6 -0.02 0.01 -0.02 0.01 0.09 0.04 -0.03 0.00 -0.01 3 6 0.02 0.01 0.02 0.01 -0.09 0.04 0.03 0.00 0.01 4 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 6 1 -0.01 0.02 0.00 0.12 -0.03 0.06 -0.32 0.07 -0.17 7 1 -0.04 0.00 0.00 0.07 -0.01 0.03 -0.26 0.12 -0.11 8 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 9 1 0.01 0.02 0.00 0.12 0.03 0.06 0.32 0.07 0.17 10 1 0.04 0.00 0.00 0.07 0.01 0.03 0.26 0.12 0.11 11 1 -0.15 -0.02 -0.06 0.26 -0.11 -0.42 -0.27 -0.06 -0.16 12 1 0.15 -0.02 0.06 0.26 0.11 -0.42 0.27 -0.06 0.16 13 1 0.17 0.02 0.07 -0.29 0.29 0.06 -0.36 -0.10 -0.15 14 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 0.36 -0.10 0.15 15 1 0.49 0.05 0.42 0.02 0.13 0.12 -0.04 0.02 -0.01 16 1 -0.49 0.05 -0.42 0.02 -0.13 0.12 0.04 0.02 0.01 19 20 21 A A A Frequencies -- 1088.5003 1100.6395 1101.1286 Red. masses -- 1.5753 1.2070 1.3598 Frc consts -- 1.0997 0.8615 0.9714 IR Inten -- 0.1027 35.2437 0.0660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 2 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 3 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 6 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 7 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 0.29 -0.04 0.07 8 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 9 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 10 1 0.20 0.01 0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 11 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 12 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 0.38 0.00 -0.02 13 1 0.37 -0.22 -0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 14 1 -0.37 -0.22 0.02 -0.34 0.06 -0.11 0.23 -0.18 0.14 15 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 16 1 0.01 -0.21 0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 22 23 24 A A A Frequencies -- 1170.6351 1208.3097 1268.0037 Red. masses -- 1.4780 1.1965 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0812 0.2404 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 -0.05 -0.03 -0.01 0.04 0.02 2 6 0.01 0.00 0.00 -0.02 -0.05 0.01 0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 -0.02 0.05 0.01 -0.05 0.00 0.06 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 0.01 0.04 -0.02 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 -0.05 0.02 -0.02 7 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 -0.47 0.10 0.04 0.01 0.02 0.05 0.02 0.02 10 1 0.03 0.45 0.15 0.03 0.01 0.01 0.01 0.00 0.00 11 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 0.01 0.05 12 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 0.01 -0.05 13 1 0.07 0.03 0.03 -0.01 0.10 0.03 -0.12 0.18 0.10 14 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 0.12 0.18 -0.10 15 1 0.01 0.00 0.00 -0.22 0.62 0.16 0.26 -0.56 -0.22 16 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 -0.26 -0.56 0.22 25 26 27 A A A Frequencies -- 1353.7103 1370.8883 1393.0917 Red. masses -- 1.1963 1.2492 1.1026 Frc consts -- 1.2916 1.3832 1.2608 IR Inten -- 0.0218 0.4082 0.7301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 2 6 0.02 0.02 -0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 3 6 0.02 -0.02 -0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 4 6 -0.04 -0.02 0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 5 6 0.01 0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 6 1 -0.08 0.39 0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 7 1 0.07 0.39 -0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 8 6 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 9 1 -0.08 -0.39 0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 10 1 0.07 -0.39 -0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 11 1 0.10 -0.03 -0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 12 1 0.10 0.03 -0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 13 1 0.16 -0.19 -0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 14 1 0.16 0.19 -0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 15 1 -0.09 0.13 0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 16 1 -0.09 -0.13 0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 28 29 30 A A A Frequencies -- 1395.6162 1484.1477 1540.6443 Red. masses -- 1.1157 1.8383 3.7966 Frc consts -- 1.2803 2.3857 5.3094 IR Inten -- 0.2947 0.9731 3.6763 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 2 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 3 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 4 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 5 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 6 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 7 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 8 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 9 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 10 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 11 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 12 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 13 1 0.08 -0.18 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 14 1 -0.08 -0.18 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 15 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 16 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 31 32 33 A A A Frequencies -- 1689.7201 1720.4349 3144.6350 Red. masses -- 6.6521 8.8674 1.0978 Frc consts -- 11.1903 15.4640 6.3963 IR Inten -- 3.8891 0.0623 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 6 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 7 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 8 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 9 1 0.05 0.02 0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 10 1 0.01 0.01 0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 11 1 0.04 0.16 -0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 12 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 13 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.16 14 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.16 15 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 16 1 0.05 0.36 0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 34 35 36 A A A Frequencies -- 3149.2059 3150.6721 3174.1597 Red. masses -- 1.0938 1.0915 1.1085 Frc consts -- 6.3913 6.3835 6.5805 IR Inten -- 3.0224 0.7715 7.6795 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 6 1 -0.02 -0.03 0.03 -0.08 -0.08 0.11 0.28 0.30 -0.40 7 1 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 8 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 9 1 -0.02 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 10 1 0.00 -0.02 0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 11 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 12 1 -0.04 -0.31 -0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 13 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 14 1 0.16 -0.18 -0.53 -0.14 0.16 0.45 0.00 0.00 -0.01 15 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 16 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 37 38 39 A A A Frequencies -- 3174.6194 3183.4907 3187.2331 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4430 6.4836 6.2890 IR Inten -- 12.4265 42.1948 18.2560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 3 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 4 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 6 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 7 1 0.00 -0.01 -0.02 -0.01 0.02 0.05 -0.09 0.28 0.49 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 9 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 10 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 -0.09 -0.28 0.49 11 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 12 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 13 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 -0.02 -0.03 0.07 14 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 15 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 16 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 40 41 42 A A A Frequencies -- 3195.8927 3197.8462 3198.5510 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3558 6.3319 IR Inten -- 2.1697 4.4394 40.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 6 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 0.18 0.18 -0.27 7 1 0.05 -0.16 -0.29 0.01 -0.03 -0.05 -0.06 0.19 0.34 8 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 9 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.18 0.18 0.27 10 1 -0.05 -0.16 0.29 0.01 0.03 -0.05 0.06 0.19 -0.34 11 1 -0.05 0.46 -0.07 -0.06 0.61 -0.09 -0.04 0.37 -0.05 12 1 0.05 0.46 0.07 -0.06 -0.61 -0.09 0.04 0.37 0.05 13 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 -0.06 -0.09 0.21 14 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 0.06 -0.09 -0.21 15 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 16 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 -- 412.35621 467.75901 735.36337 X 0.99964 -0.00007 -0.02694 Y 0.00007 1.00000 0.00000 Z 0.02694 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18517 0.11778 Rotational constants (GHZ): 4.37666 3.85827 2.45422 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.4 (Joules/Mol) 88.86911 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.80 354.84 391.93 560.72 607.32 (Kelvin) 728.01 905.92 986.22 1049.59 1175.15 1260.82 1318.31 1328.34 1350.26 1416.27 1428.01 1505.58 1566.11 1583.57 1584.28 1684.28 1738.49 1824.37 1947.68 1972.40 2004.35 2007.98 2135.35 2216.64 2431.13 2475.32 4524.42 4531.00 4533.11 4566.90 4567.56 4580.33 4585.71 4598.17 4600.98 4602.00 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.923 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207634D-51 -51.682701 -119.003816 Total V=0 0.287563D+14 13.458732 30.989877 Vib (Bot) 0.526935D-64 -64.278243 -148.006124 Vib (Bot) 1 0.137851D+01 0.139411 0.321007 Vib (Bot) 2 0.792626D+00 -0.100932 -0.232404 Vib (Bot) 3 0.708587D+00 -0.149607 -0.344483 Vib (Bot) 4 0.460757D+00 -0.336528 -0.774884 Vib (Bot) 5 0.415308D+00 -0.381630 -0.878735 Vib (Bot) 6 0.323079D+00 -0.490692 -1.129859 Vib (V=0) 0.729777D+01 0.863190 1.987569 Vib (V=0) 1 0.196639D+01 0.293670 0.676200 Vib (V=0) 2 0.143715D+01 0.157503 0.362664 Vib (V=0) 3 0.136723D+01 0.135843 0.312790 Vib (V=0) 4 0.117992D+01 0.071854 0.165450 Vib (V=0) 5 0.114999D+01 0.060692 0.139749 Vib (V=0) 6 0.109530D+01 0.039532 0.091027 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129745 11.811674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006279 0.000000784 0.000018399 2 6 0.000010170 -0.000028334 -0.000017955 3 6 -0.000018190 0.000027000 -0.000007997 4 6 0.000009891 0.000008652 -0.000003240 5 6 0.000012341 -0.000009414 0.000005430 6 1 -0.000000596 -0.000003469 -0.000003384 7 1 -0.000005770 0.000008157 -0.000004028 8 6 0.000004600 0.000016083 -0.000012757 9 1 -0.000001676 0.000002044 -0.000003086 10 1 -0.000003569 -0.000010561 0.000002631 11 1 -0.000001382 -0.000001527 0.000000601 12 1 -0.000001672 0.000000347 0.000000312 13 1 -0.000000723 -0.000010386 0.000011585 14 1 -0.000011072 0.000001495 0.000013655 15 1 0.000000526 -0.000000729 0.000000799 16 1 0.000000843 -0.000000141 -0.000000963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028334 RMS 0.000009660 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018194 RMS 0.000007506 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 --- -0.23958 0.00370 0.01297 0.01626 0.01784 Eigenvalues --- 0.01833 0.01956 0.02228 0.02435 0.03010 Eigenvalues --- 0.03306 0.03747 0.04234 0.04438 0.05758 Eigenvalues --- 0.06851 0.07200 0.07863 0.08966 0.09797 Eigenvalues --- 0.10134 0.10521 0.11159 0.11645 0.13161 Eigenvalues --- 0.14375 0.15565 0.18890 0.32147 0.34454 Eigenvalues --- 0.34902 0.35115 0.35543 0.36446 0.36645 Eigenvalues --- 0.37019 0.37408 0.37530 0.53185 0.62917 Eigenvalues --- 0.63874 0.76812 Eigenvectors required to have negative eigenvalues: A25 A26 R16 R13 R12 1 -0.41556 -0.41551 -0.27989 -0.27983 0.23760 D13 D2 R2 R6 R1 1 -0.21025 0.21021 -0.19919 0.17838 0.17836 Angle between quadratic step and forces= 62.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018025 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00000 0.00000 0.00001 0.00001 2.61134 R2 2.64084 0.00002 0.00000 0.00001 0.00001 2.64085 R3 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R4 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R6 2.61135 0.00000 0.00000 -0.00001 -0.00001 2.61134 R7 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R8 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 R9 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R10 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R11 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R12 2.61330 0.00001 0.00000 0.00002 0.00002 2.61333 R13 4.47601 0.00001 0.00000 0.00027 0.00027 4.47628 R14 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 4.47598 0.00001 0.00000 0.00030 0.00030 4.47628 A1 2.11499 0.00002 0.00000 0.00008 0.00008 2.11507 A2 2.08824 -0.00001 0.00000 -0.00004 -0.00004 2.08820 A3 2.06640 -0.00001 0.00000 -0.00006 -0.00006 2.06635 A4 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 A5 2.11633 -0.00002 0.00000 -0.00018 -0.00018 2.11615 A6 2.00257 0.00001 0.00000 0.00007 0.00007 2.00265 A7 2.09433 0.00001 0.00000 0.00005 0.00005 2.09438 A8 2.11630 -0.00002 0.00000 -0.00016 -0.00016 2.11615 A9 2.00255 0.00001 0.00000 0.00010 0.00010 2.00265 A10 2.11498 0.00002 0.00000 0.00009 0.00009 2.11507 A11 2.06641 -0.00001 0.00000 -0.00006 -0.00006 2.06635 A12 2.08822 -0.00001 0.00000 -0.00002 -0.00002 2.08820 A13 2.01196 0.00000 0.00000 0.00003 0.00003 2.01199 A14 2.09415 0.00001 0.00000 0.00009 0.00009 2.09424 A15 1.28704 0.00000 0.00000 0.00007 0.00007 1.28711 A16 2.09473 -0.00001 0.00000 -0.00018 -0.00018 2.09455 A17 2.05718 0.00000 0.00000 -0.00007 -0.00007 2.05711 A18 1.72142 0.00001 0.00000 0.00018 0.00018 1.72161 A19 2.09413 0.00001 0.00000 0.00011 0.00011 2.09424 A20 2.09469 -0.00001 0.00000 -0.00014 -0.00014 2.09455 A21 1.72173 0.00001 0.00000 -0.00012 -0.00012 1.72161 A22 2.01192 0.00000 0.00000 0.00007 0.00007 2.01199 A23 1.28697 0.00000 0.00000 0.00014 0.00014 1.28711 A24 2.05713 0.00000 0.00000 -0.00002 -0.00002 2.05711 A25 1.10738 0.00001 0.00000 -0.00006 -0.00006 1.10732 A26 1.10746 0.00001 0.00000 -0.00014 -0.00014 1.10732 D1 -2.95139 0.00000 0.00000 0.00014 0.00014 -2.95126 D2 0.60384 0.00001 0.00000 0.00035 0.00035 0.60419 D3 0.01123 0.00000 0.00000 0.00000 0.00000 0.01123 D4 -2.71673 0.00000 0.00000 0.00022 0.00022 -2.71651 D5 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D6 2.96473 0.00000 0.00000 -0.00006 -0.00006 2.96467 D7 -2.96472 0.00000 0.00000 0.00005 0.00005 -2.96467 D8 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D9 -1.74949 0.00000 0.00000 -0.00013 -0.00013 -1.74962 D10 1.78544 0.00001 0.00000 0.00008 0.00008 1.78552 D11 2.95126 0.00000 0.00000 -0.00001 -0.00001 2.95126 D12 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D13 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D14 2.71654 0.00000 0.00000 -0.00003 -0.00003 2.71651 D15 1.74969 0.00000 0.00000 -0.00007 -0.00007 1.74962 D16 -1.78544 -0.00001 0.00000 -0.00008 -0.00008 -1.78552 D17 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D18 2.69659 0.00000 0.00000 0.00020 0.00020 2.69679 D19 -1.32927 0.00000 0.00000 -0.00002 -0.00002 -1.32929 D20 -2.69701 0.00000 0.00000 0.00021 0.00021 -2.69679 D21 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D22 2.25699 0.00000 0.00000 0.00011 0.00011 2.25710 D23 1.32902 0.00000 0.00000 0.00027 0.00027 1.32929 D24 -2.25749 0.00000 0.00000 0.00039 0.00039 -2.25710 D25 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D26 -2.16819 0.00000 0.00000 -0.00009 -0.00009 -2.16827 D27 -0.24096 0.00001 0.00000 -0.00001 -0.00001 -0.24097 D28 2.04092 0.00000 0.00000 -0.00013 -0.00013 2.04078 D29 -2.04054 0.00000 0.00000 -0.00024 -0.00024 -2.04078 D30 2.16866 0.00000 0.00000 -0.00039 -0.00039 2.16827 D31 0.24150 -0.00001 0.00000 -0.00054 -0.00054 0.24097 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.890302D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,16) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R7 R(3,11) 1.0989 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,15) 1.1018 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R12 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R13 R(5,14) 2.3686 -DE/DX = 0.0 ! ! R14 R(8,9) 1.1002 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3686 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1798 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.6476 -DE/DX = 0.0 ! ! A3 A(4,1,16) 118.3962 -DE/DX = 0.0 ! ! A4 A(1,2,12) 119.9977 -DE/DX = 0.0 ! ! A5 A(1,2,14) 121.2567 -DE/DX = 0.0 ! ! A6 A(12,2,14) 114.739 -DE/DX = 0.0 ! ! A7 A(4,3,11) 119.9964 -DE/DX = 0.0 ! ! A8 A(4,3,13) 121.2552 -DE/DX = 0.0 ! ! A9 A(11,3,13) 114.7375 -DE/DX = 0.0 ! ! A10 A(1,4,3) 121.1794 -DE/DX = 0.0 ! ! A11 A(1,4,15) 118.3965 -DE/DX = 0.0 ! ! A12 A(3,4,15) 119.6464 -DE/DX = 0.0 ! ! A13 A(6,5,7) 115.2769 -DE/DX = 0.0 ! ! A14 A(6,5,8) 119.986 -DE/DX = 0.0 ! ! A15 A(6,5,14) 73.7421 -DE/DX = 0.0 ! ! A16 A(7,5,8) 120.0191 -DE/DX = 0.0 ! ! A17 A(7,5,14) 117.8678 -DE/DX = 0.0 ! ! A18 A(8,5,14) 98.6302 -DE/DX = 0.0 ! ! A19 A(5,8,9) 119.9847 -DE/DX = 0.0 ! ! A20 A(5,8,10) 120.0169 -DE/DX = 0.0 ! ! A21 A(5,8,13) 98.6476 -DE/DX = 0.0 ! ! A22 A(9,8,10) 115.2748 -DE/DX = 0.0 ! ! A23 A(9,8,13) 73.7381 -DE/DX = 0.0 ! ! A24 A(10,8,13) 117.8648 -DE/DX = 0.0 ! ! A25 A(3,13,8) 63.4483 -DE/DX = 0.0 ! ! A26 A(2,14,5) 63.4526 -DE/DX = 0.0 ! ! D1 D(4,1,2,12) -169.1023 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 34.5973 -DE/DX = 0.0 ! ! D3 D(16,1,2,12) 0.6434 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) -155.657 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0048 -DE/DX = 0.0 ! ! D6 D(2,1,4,15) 169.8664 -DE/DX = 0.0 ! ! D7 D(16,1,4,3) -169.8657 -DE/DX = 0.0 ! ! D8 D(16,1,4,15) -0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,14,5) -100.2384 -DE/DX = 0.0 ! ! D10 D(12,2,14,5) 102.2983 -DE/DX = 0.0 ! ! D11 D(11,3,4,1) 169.0949 -DE/DX = 0.0 ! ! D12 D(11,3,4,15) -0.6419 -DE/DX = 0.0 ! ! D13 D(13,3,4,1) -34.6171 -DE/DX = 0.0 ! ! D14 D(13,3,4,15) 155.6461 -DE/DX = 0.0 ! ! D15 D(4,3,13,8) 100.2501 -DE/DX = 0.0 ! ! D16 D(11,3,13,8) -102.2983 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0046 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.5032 -DE/DX = 0.0 ! ! D19 D(6,5,8,13) -76.1614 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -154.5271 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -0.0193 -DE/DX = 0.0 ! ! D22 D(7,5,8,13) 129.316 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) 76.1473 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) -129.3449 -DE/DX = 0.0 ! ! D25 D(14,5,8,13) -0.0095 -DE/DX = 0.0 ! ! D26 D(6,5,14,2) -124.2279 -DE/DX = 0.0 ! ! D27 D(7,5,14,2) -13.8059 -DE/DX = 0.0 ! ! D28 D(8,5,14,2) 116.9359 -DE/DX = 0.0 ! ! D29 D(5,8,13,3) -116.9143 -DE/DX = 0.0 ! ! D30 D(9,8,13,3) 124.2552 -DE/DX = 0.0 ! ! D31 D(10,8,13,3) 13.8372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RAM1|ZDO|C6H10|LT611|02-Dec-2013|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.1684181744,0.6258995628,0.3326392339|C,1.1873 027108,0.3584303115,0.3313195837|C,0.2190816606,3.0158538206,0.3310749 305|C,-0.646824713,1.9389343334,0.3325673176|C,1.726468854,1.323915456 3,-1.4765836458|H,2.7886845121,1.1255240704,-1.2696136302|H,1.20993638 06,0.5503660454,-2.0630996358|C,1.2532592861,2.6233341834,-1.476513106 7|H,1.9391569809,3.4582921413,-1.2694095204|H,0.3604108855,2.883657884 5,-2.0632405605|H,-0.1651582136,4.0295110788,0.1509895878|H,1.54524439 92,-0.664846745,0.1514685267|H,1.1810867913,2.9759369193,0.8645684581| H,1.8981501214,1.0080509618,0.8645762263|H,-1.7228802602,2.1045613762, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 13:31:05 2013.