Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13392. 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 21-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 -1.76897 0.77341 1.16791 C -0.35277 0.61186 1.44229 C -1.301 3.23545 1.44238 C -2.28671 2.20565 1.16869 H -2.14229 0.22573 2.0705 H -2.92282 2.38746 2.07219 C 0.36579 1.66687 -0.34953 H 1.48551 1.6599 -0.36292 H 0.0153 1.12742 -1.26612 C -0.07484 2.88342 -0.35 H 0.78092 3.60554 -0.36467 H -0.69014 3.07275 -1.26627 H -1.68209 4.2897 1.44241 H 0.02831 -0.44239 1.44229 H -0.44907 2.9917 2.68502 H 0.14585 1.3438 2.68527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4516 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5262 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4515 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5262 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.2939 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 96.8039 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.3925 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 115.8699 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.7912 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.0639 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 109.8744 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 96.393 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 115.8712 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 114.7882 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 109.0672 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.8724 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.8765 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2558 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 96.802 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2652 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2461 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8741 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2468 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.266 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -64.2777 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 50.1645 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 179.2785 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 63.5239 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -66.2792 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0591 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -108.5628 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 108.6765 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -61.7407 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 59.4664 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 58.7478 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.9548 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.6732 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 179.2379 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -59.555 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 64.2136 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -179.3389 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 179.9697 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -63.5828 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -50.2318 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 66.2157 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -59.5551 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 61.6739 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) 179.9544 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 58.7461 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -58.8166 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 59.4643 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -61.744 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -179.3067 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0608 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 120.8053 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -120.6898 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -120.6899 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0545 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 118.5594 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 120.8043 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -118.4513 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0536 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -1.768967 0.773412 1.167912 2 6 0 -0.352767 0.611860 1.442291 3 6 0 -1.301001 3.235448 1.442377 4 6 0 -2.286705 2.205654 1.168693 5 1 0 -2.142291 0.225728 2.070499 6 1 0 -2.922816 2.387463 2.072190 7 6 0 0.365795 1.666868 -0.349531 8 1 0 1.485515 1.659898 -0.362917 9 1 0 0.015298 1.127415 -1.266118 10 6 0 -0.074841 2.883425 -0.349999 11 1 0 0.780917 3.605538 -0.364667 12 1 0 -0.690145 3.072751 -1.266271 13 1 0 -1.682089 4.289703 1.442409 14 1 0 0.028309 -0.442391 1.442293 15 1 0 -0.449070 2.991704 2.685025 16 1 0 0.145849 1.343805 2.685266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451553 0.000000 3 C 2.521100 2.789688 0.000000 4 C 1.522948 2.520943 1.451548 0.000000 5 H 1.119818 1.935495 3.187589 2.180417 0.000000 6 H 2.180424 3.186643 1.935466 1.119821 2.298330 7 C 2.767329 2.200000 2.906817 3.103393 3.771462 8 H 3.704180 2.781446 3.675066 4.107715 4.597754 9 H 3.038655 2.781501 3.675920 3.519960 4.074463 10 C 3.102624 2.906811 2.200000 2.767335 4.146868 11 H 4.107511 3.675928 2.781503 3.704211 5.089037 12 H 3.517963 3.675067 2.781436 3.038077 4.620422 13 H 3.528059 3.910707 1.121018 2.187176 4.137895 14 H 2.187159 1.121010 3.910699 3.527930 2.356381 15 H 2.994091 2.686507 1.526228 2.508792 3.300797 16 H 2.508831 1.526220 2.686347 2.993343 2.619852 6 7 8 9 10 6 H 0.000000 7 C 4.147162 0.000000 8 H 5.088465 1.119822 0.000000 9 H 4.622178 1.119817 1.805782 0.000000 10 C 3.771464 1.293897 1.982900 1.982667 0.000000 11 H 4.597784 1.982673 2.069293 2.745884 1.119814 12 H 4.074281 1.982908 2.746943 2.069294 1.119820 13 H 2.356808 3.779436 4.495418 4.496365 2.788116 14 H 4.136905 2.788101 3.130791 3.130488 3.779418 15 H 2.619178 3.409944 3.847892 4.393488 3.059925 16 H 3.298756 3.059859 3.344554 3.959457 3.410567 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 3.130496 3.130794 0.000000 14 H 4.496360 4.495411 5.031717 0.000000 15 H 3.345188 3.959472 2.179273 3.683107 0.000000 16 H 3.849784 4.393493 3.682984 2.179287 1.751999 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 1.196128 0.761577 -0.591133 2 6 0 0.445977 1.394847 0.478096 3 6 0 0.446171 -1.394842 0.478151 4 6 0 1.196794 -0.761371 -0.590620 5 1 0 2.203678 1.149804 -0.294292 6 1 0 2.204399 -1.148525 -0.292557 7 6 0 -1.530612 0.646804 -0.133071 8 1 0 -2.310377 1.033919 0.571279 9 1 0 -1.777386 1.034992 -1.154052 10 6 0 -1.530219 -0.647093 -0.134019 11 1 0 -2.310506 -1.035372 0.569100 12 1 0 -1.775771 -1.034301 -1.155671 13 1 0 0.446284 -2.515860 0.478137 14 1 0 0.445895 2.515857 0.478127 15 1 0 0.763901 -0.876022 1.877881 16 1 0 0.764446 0.875977 1.877632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3159864 3.3898050 2.3411433 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 138.6852562690 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) = 0.478141713058 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0230 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=1.63D-02 Max=1.45D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.30D-03 Max=4.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=9.26D-04 Max=1.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.23D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.40D-05 Max=4.95D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.67D-06 Max=7.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.86D-06 Max=1.68D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.77D-07 Max=2.87D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 42 RMS=6.41D-08 Max=4.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.19D-08 Max=8.36D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.93D-09 Max=1.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.30914 -1.20879 -1.04674 -0.82420 -0.76476 Alpha occ. eigenvalues -- -0.64338 -0.58332 -0.56783 -0.50850 -0.49850 Alpha occ. eigenvalues -- -0.48260 -0.45535 -0.41575 -0.39617 -0.38648 Alpha occ. eigenvalues -- -0.31353 -0.29871 Alpha virt. eigenvalues -- -0.02419 0.00258 0.06462 0.06486 0.10229 Alpha virt. eigenvalues -- 0.14234 0.14916 0.15224 0.17274 0.18069 Alpha virt. eigenvalues -- 0.18117 0.18413 0.18889 0.19773 0.19950 Alpha virt. eigenvalues -- 0.20379 0.21540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157061 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157042 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168889 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871469 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871385 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 H 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 C 4.172682 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.921887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.910949 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.172704 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.921876 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910940 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.895356 0.000000 0.000000 0.000000 14 H 0.000000 0.895359 0.000000 0.000000 15 H 0.000000 0.000000 0.901820 0.000000 16 H 0.000000 0.000000 0.000000 0.901826 Mulliken charges: 1 1 C -0.168755 2 C -0.157061 3 C -0.157042 4 C -0.168889 5 H 0.128531 6 H 0.128615 7 C -0.172682 8 H 0.078113 9 H 0.089051 10 C -0.172704 11 H 0.078124 12 H 0.089060 13 H 0.104644 14 H 0.104641 15 H 0.098180 16 H 0.098174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040224 2 C 0.045754 3 C 0.045782 4 C -0.040274 7 C -0.005518 10 C -0.005519 APT charges: 1 1 C -0.168755 2 C -0.157061 3 C -0.157042 4 C -0.168889 5 H 0.128531 6 H 0.128615 7 C -0.172682 8 H 0.078113 9 H 0.089051 10 C -0.172704 11 H 0.078124 12 H 0.089060 13 H 0.104644 14 H 0.104641 15 H 0.098180 16 H 0.098174 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040224 2 C 0.045754 3 C 0.045782 4 C -0.040274 7 C -0.005518 10 C -0.005519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3576 Y= 0.0005 Z= 2.0187 Tot= 2.0501 N-N= 1.386852562690D+02 E-N=-2.341894897377D+02 KE=-2.081725911550D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 68.737 -0.010 81.044 6.639 -0.013 56.981 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 0.020617566 0.132621277 0.077732660 2 6 0.020683558 0.043650943 -0.017697920 3 6 0.043791228 -0.020330535 -0.017695118 4 6 0.100742306 -0.088798655 0.077482146 5 1 -0.034350177 -0.019426479 -0.028426466 6 1 -0.038882406 -0.007009837 -0.028397261 7 6 0.060891424 -0.186391513 0.027057533 8 1 -0.000560011 -0.021013383 0.017379059 9 1 -0.004450873 -0.023332088 0.016928246 10 6 -0.072569623 0.182181784 0.026937682 11 1 -0.013870412 0.015831583 0.017374900 12 1 -0.018331600 0.015058016 0.016935677 13 1 0.016933651 -0.015313133 -0.002042291 14 1 0.003235935 0.022598776 -0.002044279 15 1 -0.049652637 0.006108729 -0.090750086 16 1 -0.034227929 -0.036435486 -0.090774483 ------------------------------------------------------------------- Cartesian Forces: Max 0.186391513 RMS 0.058130255 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.195932503 RMS 0.034191921 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08487 -0.05688 -0.00268 -0.00005 0.00908 Eigenvalues --- 0.01182 0.01200 0.01541 0.01740 0.02735 Eigenvalues --- 0.02823 0.02918 0.03084 0.03333 0.03458 Eigenvalues --- 0.03533 0.03638 0.03668 0.03880 0.04224 Eigenvalues --- 0.04924 0.05049 0.06813 0.07230 0.07269 Eigenvalues --- 0.08008 0.08349 0.10691 0.13459 0.15040 Eigenvalues --- 0.28796 0.30423 0.30590 0.31438 0.31790 Eigenvalues --- 0.31841 0.32247 0.34049 0.34354 0.42657 Eigenvalues --- 0.44605 0.92707 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D6 1 0.58014 0.58005 0.18297 -0.18292 -0.14049 D25 R2 R1 R7 D20 1 0.14045 0.13803 -0.11393 -0.11387 0.10488 RFO step: Lambda0=7.595968517D-02 Lambda=-2.18129128D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03281695 RMS(Int)= 0.00110321 Iteration 2 RMS(Cart)= 0.00109769 RMS(Int)= 0.00039266 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00039265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74304 -0.02808 0.00000 -0.02447 -0.02445 2.71859 R2 2.87795 -0.10261 0.00000 -0.03292 -0.03283 2.84512 R3 2.11615 -0.00196 0.00000 -0.00205 -0.00205 2.11410 R4 4.15740 -0.07577 0.00000 0.02925 0.02930 4.18670 R5 2.11840 -0.02015 0.00000 -0.00830 -0.00830 2.11010 R6 2.88414 -0.10258 0.00000 -0.12500 -0.12500 2.75914 R7 2.74303 -0.02808 0.00000 -0.02961 -0.02954 2.71348 R8 4.15740 -0.07578 0.00000 0.18276 0.18264 4.34004 R9 2.11842 -0.02016 0.00000 -0.00989 -0.00989 2.10853 R10 2.88415 -0.10258 0.00000 -0.14941 -0.14941 2.73474 R11 2.11615 -0.00196 0.00000 -0.00084 -0.00084 2.11531 R12 2.11616 -0.00064 0.00000 -0.00409 -0.00409 2.11207 R13 2.11615 -0.00122 0.00000 -0.00421 -0.00421 2.11193 R14 2.44511 0.19593 0.00000 0.02572 0.02563 2.47074 R15 2.11614 -0.00062 0.00000 -0.00693 -0.00693 2.10921 R16 2.11615 -0.00124 0.00000 -0.00635 -0.00635 2.10980 A1 2.02222 0.01473 0.00000 0.01313 0.01288 2.03510 A2 1.68955 0.03381 0.00000 0.03080 0.03070 1.72025 A3 1.92432 -0.01309 0.00000 -0.00122 -0.00177 1.92254 A4 1.68237 0.02281 0.00000 -0.00831 -0.00815 1.67421 A5 2.02231 0.01187 0.00000 0.01088 0.01065 2.03296 A6 2.00348 -0.01728 0.00000 0.02326 0.02300 2.02648 A7 1.91767 -0.02271 0.00000 -0.02110 -0.02123 1.89645 A8 1.90352 -0.00501 0.00000 -0.01185 -0.01173 1.89179 A9 1.91767 0.00878 0.00000 0.00108 0.00056 1.91823 A10 1.68237 0.02277 0.00000 -0.03469 -0.03446 1.64791 A11 2.02233 0.01188 0.00000 0.02340 0.02216 2.04450 A12 2.00343 -0.01727 0.00000 0.03635 0.03518 2.03861 A13 1.91768 -0.02271 0.00000 -0.02494 -0.02468 1.89300 A14 1.90358 -0.00498 0.00000 -0.02528 -0.02475 1.87883 A15 1.91763 0.00877 0.00000 0.01148 0.00993 1.92756 A16 2.02243 0.01471 0.00000 0.01036 0.01018 2.03261 A17 1.92433 -0.01310 0.00000 -0.00113 -0.00145 1.92288 A18 1.68951 0.03382 0.00000 0.02614 0.02599 1.71550 A19 1.91064 -0.00844 0.00000 -0.02905 -0.02916 1.88148 A20 1.91071 -0.00998 0.00000 -0.02577 -0.02583 1.88488 A21 1.91766 -0.02545 0.00000 0.00283 0.00299 1.92065 A22 1.87568 -0.00164 0.00000 0.01076 0.00984 1.88552 A23 1.92449 0.02855 0.00000 0.02284 0.02280 1.94729 A24 1.92416 0.01724 0.00000 0.01782 0.01762 1.94178 A25 1.91767 -0.02541 0.00000 -0.02747 -0.02750 1.89016 A26 1.91071 -0.00845 0.00000 -0.02554 -0.02511 1.88561 A27 1.91063 -0.00998 0.00000 -0.02077 -0.02053 1.89010 A28 1.92417 0.02856 0.00000 0.03228 0.03162 1.95579 A29 1.92450 0.01721 0.00000 0.02297 0.02221 1.94671 A30 1.87566 -0.00164 0.00000 0.01892 0.01781 1.89347 D1 -1.12186 -0.01090 0.00000 -0.02546 -0.02551 -1.14737 D2 3.14103 -0.00215 0.00000 0.00020 0.00040 3.14142 D3 0.87554 -0.00969 0.00000 -0.03599 -0.03610 0.83944 D4 3.12900 -0.02138 0.00000 -0.04746 -0.04771 3.08129 D5 1.10870 -0.01263 0.00000 -0.02179 -0.02181 1.08689 D6 -1.15679 -0.02016 0.00000 -0.05799 -0.05830 -1.21509 D7 0.00103 -0.00001 0.00000 -0.02467 -0.02475 -0.02372 D8 -1.89478 -0.04178 0.00000 -0.06212 -0.06206 -1.95684 D9 1.89676 0.04178 0.00000 0.02005 0.01986 1.91663 D10 0.00095 0.00000 0.00000 -0.01741 -0.01745 -0.01650 D11 -3.12947 -0.00494 0.00000 0.01975 0.01948 -3.10999 D12 -1.07758 -0.01768 0.00000 0.00079 0.00083 -1.07675 D13 1.03788 -0.01879 0.00000 0.00821 0.00803 1.04592 D14 -1.02655 0.01161 0.00000 0.02064 0.02044 -1.00610 D15 1.02534 -0.00112 0.00000 0.00168 0.00179 1.02714 D16 3.14080 -0.00224 0.00000 0.00910 0.00900 -3.13338 D17 1.07640 0.00533 0.00000 0.00163 0.00151 1.07791 D18 3.12829 -0.00740 0.00000 -0.01734 -0.01714 3.11116 D19 -1.03943 -0.00852 0.00000 -0.00992 -0.00993 -1.04936 D20 1.12074 0.01093 0.00000 0.02040 0.02024 1.14097 D21 -3.13005 0.02140 0.00000 0.03866 0.03866 -3.09139 D22 3.14106 0.00216 0.00000 -0.02089 -0.02158 3.11949 D23 -1.10973 0.01263 0.00000 -0.00263 -0.00315 -1.11288 D24 -0.87671 0.00970 0.00000 0.05675 0.05738 -0.81933 D25 1.15568 0.02017 0.00000 0.07501 0.07581 1.23149 D26 -1.03943 0.01879 0.00000 0.00512 0.00526 -1.03417 D27 3.12827 0.00492 0.00000 -0.00118 -0.00122 3.12705 D28 1.07641 0.01766 0.00000 0.00293 0.00308 1.07949 D29 3.14080 0.00226 0.00000 0.00438 0.00438 -3.13801 D30 1.02531 -0.01162 0.00000 -0.00193 -0.00210 1.02321 D31 -1.02654 0.00112 0.00000 0.00218 0.00219 -1.02435 D32 1.03785 0.00853 0.00000 0.02134 0.02146 1.05931 D33 -1.07764 -0.00535 0.00000 0.01504 0.01498 -1.06266 D34 -3.12949 0.00739 0.00000 0.01915 0.01927 -3.11022 D35 0.00106 -0.00002 0.00000 -0.01006 -0.01007 -0.00901 D36 2.10845 -0.00862 0.00000 -0.03885 -0.03929 2.06916 D37 -2.10644 0.01776 0.00000 0.01877 0.01917 -2.08727 D38 -2.10644 0.00860 0.00000 0.00962 0.00974 -2.09670 D39 0.00095 0.00000 0.00000 -0.01917 -0.01948 -0.01853 D40 2.06925 0.02638 0.00000 0.03845 0.03898 2.10823 D41 2.10843 -0.01778 0.00000 -0.02888 -0.02904 2.07939 D42 -2.06736 -0.02638 0.00000 -0.05766 -0.05825 -2.12562 D43 0.00094 0.00000 0.00000 -0.00005 0.00020 0.00114 Item Value Threshold Converged? Maximum Force 0.195933 0.000450 NO RMS Force 0.034192 0.000300 NO Maximum Displacement 0.114352 0.001800 NO RMS Displacement 0.032719 0.001200 NO Predicted change in Energy=-4.249075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.748551 0.796025 1.180271 2 6 0 -0.347685 0.625146 1.459543 3 6 0 -1.321394 3.239095 1.502889 4 6 0 -2.270128 2.208347 1.187753 5 1 0 -2.162426 0.227671 2.050469 6 1 0 -2.964953 2.358669 2.052405 7 6 0 0.376271 1.656046 -0.362985 8 1 0 1.492871 1.607429 -0.362290 9 1 0 0.005806 1.087910 -1.251230 10 6 0 -0.051087 2.891592 -0.378644 11 1 0 0.789360 3.625985 -0.368708 12 1 0 -0.687437 3.093882 -1.273416 13 1 0 -1.690700 4.291917 1.490387 14 1 0 0.036929 -0.423125 1.453634 15 1 0 -0.472273 3.014960 2.653125 16 1 0 0.166387 1.336727 2.626247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438617 0.000000 3 C 2.501027 2.789752 0.000000 4 C 1.505573 2.505231 1.435914 0.000000 5 H 1.118733 1.949478 3.174248 2.163090 0.000000 6 H 2.163818 3.194790 1.943812 1.119376 2.277105 7 C 2.763357 2.215507 2.978186 3.116608 3.782855 8 H 3.680311 2.769765 3.749842 4.113867 4.591986 9 H 3.012500 2.772615 3.738212 3.519075 4.042580 10 C 3.114964 2.933203 2.296651 2.800816 4.177897 11 H 4.104753 3.693292 2.847427 3.713857 5.110185 12 H 3.525151 3.698534 2.851466 3.057194 4.630224 13 H 3.510097 3.905106 1.115786 2.183710 4.129687 14 H 2.179218 1.116617 3.906318 3.509679 2.370002 15 H 2.953279 2.674205 1.447164 2.455651 3.314935 16 H 2.459714 1.460074 2.663537 2.960674 2.642895 6 7 8 9 10 6 H 0.000000 7 C 4.182292 0.000000 8 H 5.125165 1.117659 0.000000 9 H 4.621065 1.117588 1.808722 0.000000 10 C 3.832053 1.307461 2.008271 2.004473 0.000000 11 H 4.643570 2.012792 2.137648 2.799040 1.116146 12 H 4.097402 2.006921 2.791674 2.122500 1.116459 13 H 2.382653 3.828208 4.557853 4.545356 2.853511 14 H 4.136206 2.781764 3.088769 3.098464 3.788448 15 H 2.646703 3.415200 3.864669 4.380190 3.063371 16 H 3.343494 3.013556 3.280883 3.888768 3.390321 11 12 13 14 15 11 H 0.000000 12 H 1.811784 0.000000 13 H 3.170236 3.174970 0.000000 14 H 4.503595 4.508974 5.021720 0.000000 15 H 3.331147 3.933224 2.113562 3.676750 0.000000 16 H 3.820805 4.361649 3.670436 2.118692 1.795850 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 1.146907 0.801548 -0.580922 2 6 0 0.396618 1.401591 0.489888 3 6 0 0.564399 -1.383111 0.488229 4 6 0 1.223474 -0.702047 -0.590483 5 1 0 2.150192 1.237098 -0.345807 6 1 0 2.270146 -1.036630 -0.377094 7 6 0 -1.571975 0.597174 -0.131423 8 1 0 -2.340362 0.986514 0.580727 9 1 0 -1.805189 1.001315 -1.146944 10 6 0 -1.540408 -0.709893 -0.137206 11 1 0 -2.271930 -1.150038 0.581772 12 1 0 -1.752131 -1.120511 -1.153595 13 1 0 0.595468 -2.498439 0.480580 14 1 0 0.341301 2.516825 0.495097 15 1 0 0.807450 -0.879869 1.823129 16 1 0 0.690958 0.912168 1.833631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3176842 3.3407726 2.3160624 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 138.5770915004 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.002122 -0.003053 -0.021528 Ang= -2.50 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) = 0.435630442839 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0209 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 0.017624185 0.117979272 0.074519728 2 6 0.023166407 0.040350956 -0.001638575 3 6 0.044724580 -0.015419697 -0.002144896 4 6 0.089458869 -0.079758600 0.074884061 5 1 -0.030908608 -0.021215256 -0.030709400 6 1 -0.036994611 -0.003375741 -0.031360292 7 6 0.048802350 -0.142575547 0.017034963 8 1 -0.002225769 -0.018036856 0.018593415 9 1 -0.005851941 -0.020581957 0.017748518 10 6 -0.049911998 0.140208314 0.013318010 11 1 -0.013353610 0.013059714 0.018389848 12 1 -0.017819482 0.012964289 0.017626031 13 1 0.013981662 -0.012710624 -0.002206046 14 1 0.003029852 0.018896331 -0.002546932 15 1 -0.049944407 0.008049286 -0.090524355 16 1 -0.033777479 -0.037833884 -0.090984080 ------------------------------------------------------------------- Cartesian Forces: Max 0.142575547 RMS 0.049890467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.152242589 RMS 0.029585770 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.10054 -0.04639 -0.00182 -0.00005 0.00908 Eigenvalues --- 0.01181 0.01243 0.01536 0.01741 0.02734 Eigenvalues --- 0.02822 0.02907 0.03083 0.03335 0.03457 Eigenvalues --- 0.03524 0.03635 0.03712 0.03888 0.04220 Eigenvalues --- 0.04922 0.05170 0.06810 0.07199 0.07228 Eigenvalues --- 0.08017 0.08329 0.10678 0.13418 0.15026 Eigenvalues --- 0.28976 0.30422 0.30602 0.31438 0.31789 Eigenvalues --- 0.31840 0.32253 0.34048 0.34354 0.42653 Eigenvalues --- 0.44552 0.92769 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.60251 0.54472 0.19343 -0.18390 0.16059 D6 R2 R7 R1 D42 1 -0.15189 0.13990 -0.11896 -0.11652 -0.10831 RFO step: Lambda0=4.301192285D-02 Lambda=-2.04708491D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.241 Iteration 1 RMS(Cart)= 0.03440568 RMS(Int)= 0.00105233 Iteration 2 RMS(Cart)= 0.00109469 RMS(Int)= 0.00029095 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00029095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71859 -0.02266 0.00000 -0.01040 -0.01035 2.70825 R2 2.84512 -0.08621 0.00000 -0.03148 -0.03125 2.81387 R3 2.11410 -0.00167 0.00000 -0.00272 -0.00272 2.11138 R4 4.18670 -0.06286 0.00000 0.00977 0.00970 4.19640 R5 2.11010 -0.01668 0.00000 -0.00477 -0.00477 2.10533 R6 2.75914 -0.10303 0.00000 -0.16622 -0.16622 2.59292 R7 2.71348 -0.02297 0.00000 -0.01501 -0.01485 2.69864 R8 4.34004 -0.06249 0.00000 0.13546 0.13539 4.47543 R9 2.10853 -0.01660 0.00000 -0.00595 -0.00595 2.10258 R10 2.73474 -0.10250 0.00000 -0.17766 -0.17766 2.55709 R11 2.11531 -0.00171 0.00000 -0.00178 -0.00178 2.11353 R12 2.11207 -0.00143 0.00000 -0.00378 -0.00378 2.10829 R13 2.11193 -0.00170 0.00000 -0.00271 -0.00271 2.10923 R14 2.47074 0.15224 0.00000 0.01613 0.01591 2.48665 R15 2.10921 -0.00130 0.00000 -0.00575 -0.00575 2.10346 R16 2.10980 -0.00162 0.00000 -0.00421 -0.00421 2.10559 A1 2.03510 0.01323 0.00000 0.01752 0.01746 2.05256 A2 1.72025 0.03096 0.00000 0.02540 0.02499 1.74524 A3 1.92254 -0.00968 0.00000 0.00554 0.00482 1.92736 A4 1.67421 0.01734 0.00000 -0.01090 -0.01064 1.66357 A5 2.03296 0.01111 0.00000 0.00315 0.00290 2.03587 A6 2.02648 -0.01199 0.00000 0.02787 0.02761 2.05410 A7 1.89645 -0.01983 0.00000 -0.01853 -0.01879 1.87766 A8 1.89179 -0.00621 0.00000 -0.00185 -0.00175 1.89004 A9 1.91823 0.00713 0.00000 -0.00512 -0.00535 1.91287 A10 1.64791 0.01718 0.00000 -0.03287 -0.03257 1.61535 A11 2.04450 0.01109 0.00000 0.01198 0.01101 2.05550 A12 2.03861 -0.01207 0.00000 0.03610 0.03539 2.07400 A13 1.89300 -0.01964 0.00000 -0.01934 -0.01946 1.87354 A14 1.87883 -0.00635 0.00000 -0.01201 -0.01140 1.86743 A15 1.92756 0.00696 0.00000 0.00156 0.00071 1.92827 A16 2.03261 0.01310 0.00000 0.01636 0.01647 2.04908 A17 1.92288 -0.00953 0.00000 0.00587 0.00520 1.92808 A18 1.71550 0.03108 0.00000 0.02190 0.02158 1.73708 A19 1.88148 -0.00929 0.00000 -0.02485 -0.02503 1.85644 A20 1.88488 -0.01076 0.00000 -0.02517 -0.02516 1.85972 A21 1.92065 -0.01920 0.00000 0.00866 0.00867 1.92932 A22 1.88552 -0.00075 0.00000 0.00736 0.00666 1.89218 A23 1.94729 0.02458 0.00000 0.02218 0.02231 1.96960 A24 1.94178 0.01398 0.00000 0.00920 0.00910 1.95088 A25 1.89016 -0.01896 0.00000 -0.01497 -0.01498 1.87518 A26 1.88561 -0.00914 0.00000 -0.02117 -0.02087 1.86473 A27 1.89010 -0.01058 0.00000 -0.02187 -0.02186 1.86824 A28 1.95579 0.02431 0.00000 0.02860 0.02831 1.98410 A29 1.94671 0.01340 0.00000 0.01266 0.01215 1.95886 A30 1.89347 -0.00089 0.00000 0.01375 0.01297 1.90644 D1 -1.14737 -0.00762 0.00000 -0.01328 -0.01339 -1.16076 D2 3.14142 0.00149 0.00000 0.01375 0.01379 -3.12797 D3 0.83944 -0.00870 0.00000 -0.01258 -0.01263 0.82681 D4 3.08129 -0.02170 0.00000 -0.04390 -0.04416 3.03712 D5 1.08689 -0.01260 0.00000 -0.01686 -0.01698 1.06991 D6 -1.21509 -0.02278 0.00000 -0.04320 -0.04341 -1.25850 D7 -0.02372 -0.00004 0.00000 -0.02043 -0.02035 -0.04407 D8 -1.95684 -0.04041 0.00000 -0.06147 -0.06140 -2.01825 D9 1.91663 0.04026 0.00000 0.02572 0.02572 1.94235 D10 -0.01650 -0.00010 0.00000 -0.01532 -0.01533 -0.03183 D11 -3.10999 -0.00373 0.00000 0.01493 0.01459 -3.09540 D12 -1.07675 -0.01508 0.00000 -0.00253 -0.00253 -1.07928 D13 1.04592 -0.01636 0.00000 -0.00183 -0.00203 1.04388 D14 -1.00610 0.01004 0.00000 0.00754 0.00739 -0.99872 D15 1.02714 -0.00131 0.00000 -0.00992 -0.00973 1.01740 D16 -3.13338 -0.00259 0.00000 -0.00922 -0.00924 3.14056 D17 1.07791 0.00368 0.00000 -0.01027 -0.01047 1.06744 D18 3.11116 -0.00766 0.00000 -0.02774 -0.02759 3.08356 D19 -1.04936 -0.00894 0.00000 -0.02703 -0.02710 -1.07646 D20 1.14097 0.00787 0.00000 0.00859 0.00864 1.14962 D21 -3.09139 0.02183 0.00000 0.03648 0.03664 -3.05475 D22 3.11949 -0.00145 0.00000 -0.02972 -0.02999 3.08950 D23 -1.11288 0.01251 0.00000 -0.00183 -0.00199 -1.11487 D24 -0.81933 0.00881 0.00000 0.03099 0.03145 -0.78788 D25 1.23149 0.02278 0.00000 0.05888 0.05945 1.29094 D26 -1.03417 0.01665 0.00000 0.01311 0.01324 -1.02093 D27 3.12705 0.00382 0.00000 -0.00014 -0.00004 3.12701 D28 1.07949 0.01549 0.00000 0.00679 0.00689 1.08638 D29 -3.13801 0.00272 0.00000 0.01980 0.01973 -3.11828 D30 1.02321 -0.01010 0.00000 0.00656 0.00645 1.02966 D31 -1.02435 0.00157 0.00000 0.01349 0.01339 -1.01096 D32 1.05931 0.00890 0.00000 0.03544 0.03553 1.09483 D33 -1.06266 -0.00392 0.00000 0.02220 0.02224 -1.04041 D34 -3.11022 0.00775 0.00000 0.02913 0.02918 -3.08104 D35 -0.00901 0.00018 0.00000 -0.00847 -0.00854 -0.01755 D36 2.06916 -0.00872 0.00000 -0.02707 -0.02732 2.04184 D37 -2.08727 0.01723 0.00000 0.02038 0.02059 -2.06667 D38 -2.09670 0.00871 0.00000 0.00266 0.00264 -2.09406 D39 -0.01853 -0.00020 0.00000 -0.01595 -0.01615 -0.03468 D40 2.10823 0.02575 0.00000 0.03150 0.03177 2.14000 D41 2.07939 -0.01689 0.00000 -0.02835 -0.02851 2.05089 D42 -2.12562 -0.02579 0.00000 -0.04695 -0.04729 -2.17291 D43 0.00114 0.00016 0.00000 0.00050 0.00062 0.00176 Item Value Threshold Converged? Maximum Force 0.152243 0.000450 NO RMS Force 0.029586 0.000300 NO Maximum Displacement 0.122851 0.001800 NO RMS Displacement 0.034215 0.001200 NO Predicted change in Energy=-4.966866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725842 0.818177 1.196139 2 6 0 -0.332743 0.629212 1.474460 3 6 0 -1.335058 3.254165 1.552827 4 6 0 -2.249136 2.212173 1.209230 5 1 0 -2.172588 0.226037 2.031687 6 1 0 -2.995621 2.342038 2.031902 7 6 0 0.384342 1.648209 -0.363658 8 1 0 1.496660 1.562150 -0.357219 9 1 0 -0.009729 1.060938 -1.227151 10 6 0 -0.031445 2.896355 -0.391750 11 1 0 0.793706 3.643075 -0.368744 12 1 0 -0.688448 3.102279 -1.267795 13 1 0 -1.706003 4.302473 1.515262 14 1 0 0.044561 -0.418696 1.447294 15 1 0 -0.516054 3.079520 2.615726 16 1 0 0.194387 1.280172 2.561237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433142 0.000000 3 C 2.492784 2.810899 0.000000 4 C 1.489037 2.499735 1.428057 0.000000 5 H 1.117296 1.964200 3.178100 2.151053 0.000000 6 H 2.152438 3.214877 1.954216 1.118434 2.270428 7 C 2.752235 2.220640 3.034525 3.118852 3.781287 8 H 3.653893 2.751751 3.811799 4.111846 4.577712 9 H 2.979314 2.754891 3.780875 3.503746 3.999380 10 C 3.116279 2.951856 2.368294 2.819467 4.193821 11 H 4.095978 3.708053 2.894015 3.714347 5.122218 12 H 3.516288 3.709791 2.897772 3.060014 4.621906 13 H 3.498935 3.921779 1.112637 2.181285 4.135423 14 H 2.174227 1.114095 3.924843 3.498455 2.381794 15 H 2.931294 2.709262 1.353153 2.394597 3.350757 16 H 2.400877 1.372115 2.693091 2.944037 2.644654 6 7 8 9 10 6 H 0.000000 7 C 4.200507 0.000000 8 H 5.147496 1.115661 0.000000 9 H 4.601978 1.116154 1.810305 0.000000 10 C 3.868811 1.315878 2.028890 2.016710 0.000000 11 H 4.670632 2.036442 2.196480 2.837217 1.113102 12 H 4.097440 2.020561 2.824154 2.151601 1.114232 13 H 2.402777 3.865876 4.612223 4.572277 2.901381 14 H 4.148027 2.768951 3.047722 3.056946 3.791757 15 H 2.651978 3.425798 3.897670 4.370211 3.051772 16 H 3.403514 2.954072 3.208241 3.800212 3.373897 11 12 13 14 15 11 H 0.000000 12 H 1.815912 0.000000 13 H 3.198880 3.197075 0.000000 14 H 4.511895 4.506249 5.035725 0.000000 15 H 3.307587 3.887413 2.030422 3.730554 0.000000 16 H 3.811467 4.331392 3.720195 2.037024 1.935290 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 1.103785 0.833023 -0.566648 2 6 0 0.346144 1.416386 0.500855 3 6 0 0.659374 -1.377005 0.497426 4 6 0 1.244141 -0.649292 -0.583235 5 1 0 2.094983 1.316643 -0.387792 6 1 0 2.314720 -0.942380 -0.445915 7 6 0 -1.598876 0.550377 -0.130151 8 1 0 -2.363503 0.943572 0.580793 9 1 0 -1.816076 0.961952 -1.144660 10 6 0 -1.537803 -0.764051 -0.139375 11 1 0 -2.230489 -1.248874 0.584591 12 1 0 -1.713456 -1.187175 -1.155065 13 1 0 0.716354 -2.487720 0.465396 14 1 0 0.240023 2.525364 0.490307 15 1 0 0.844280 -0.929655 1.761036 16 1 0 0.612567 0.991639 1.778082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2999400 3.3236859 2.2949599 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 138.5633770189 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.001545 -0.001447 -0.018762 Ang= -2.16 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) = 0.387251264647 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0185 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 0.019551650 0.102664167 0.072098956 2 6 0.019646217 0.034156393 0.009393780 3 6 0.038142323 -0.012473448 0.007098575 4 6 0.081098743 -0.067076177 0.073037200 5 1 -0.028137202 -0.022126921 -0.032570185 6 1 -0.035174816 -0.000776579 -0.033803918 7 6 0.041650294 -0.110990339 0.006634068 8 1 -0.003191785 -0.015624416 0.019737874 9 1 -0.006562444 -0.018878942 0.018251447 10 6 -0.033508019 0.110302340 0.001836738 11 1 -0.012706554 0.011068179 0.019249609 12 1 -0.017528088 0.011944517 0.018099269 13 1 0.010816621 -0.010559225 -0.002431516 14 1 0.002328829 0.015471139 -0.003199584 15 1 -0.044156435 0.005124952 -0.085884959 16 1 -0.032269333 -0.032225641 -0.087547353 ------------------------------------------------------------------- Cartesian Forces: Max 0.110990339 RMS 0.043383083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120965349 RMS 0.025855403 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11332 -0.01052 -0.00005 0.00416 0.00909 Eigenvalues --- 0.01178 0.01347 0.01719 0.01980 0.02732 Eigenvalues --- 0.02818 0.02930 0.03081 0.03327 0.03456 Eigenvalues --- 0.03504 0.03628 0.03682 0.04189 0.04225 Eigenvalues --- 0.04919 0.06000 0.06804 0.07104 0.07221 Eigenvalues --- 0.08079 0.08288 0.10650 0.13415 0.14988 Eigenvalues --- 0.29036 0.30421 0.30685 0.31438 0.31788 Eigenvalues --- 0.31839 0.32277 0.34047 0.34354 0.42642 Eigenvalues --- 0.44490 0.92759 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D25 D3 1 -0.62586 -0.50612 -0.19567 -0.17914 0.17586 D6 R2 D42 R7 R1 1 0.16143 -0.13132 0.12228 0.11805 0.11324 RFO step: Lambda0=1.251654452D-02 Lambda=-1.77678347D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.03688321 RMS(Int)= 0.00106842 Iteration 2 RMS(Cart)= 0.00109441 RMS(Int)= 0.00027173 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00027173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70825 -0.02189 0.00000 -0.01234 -0.01224 2.69600 R2 2.81387 -0.07176 0.00000 -0.03497 -0.03485 2.77902 R3 2.11138 -0.00138 0.00000 -0.00095 -0.00095 2.11043 R4 4.19640 -0.05123 0.00000 0.13731 0.13730 4.33370 R5 2.10533 -0.01369 0.00000 -0.00444 -0.00444 2.10090 R6 2.59292 -0.09703 0.00000 -0.18921 -0.18921 2.40371 R7 2.69864 -0.02243 0.00000 -0.00677 -0.00675 2.69188 R8 4.47543 -0.05088 0.00000 -0.05239 -0.05245 4.42297 R9 2.10258 -0.01347 0.00000 -0.00217 -0.00217 2.10041 R10 2.55709 -0.09485 0.00000 -0.14457 -0.14457 2.41252 R11 2.11353 -0.00148 0.00000 -0.00257 -0.00257 2.11096 R12 2.10829 -0.00186 0.00000 -0.00648 -0.00648 2.10182 R13 2.10923 -0.00187 0.00000 -0.00449 -0.00449 2.10473 R14 2.48665 0.12097 0.00000 0.01637 0.01625 2.50290 R15 2.10346 -0.00160 0.00000 -0.00240 -0.00240 2.10106 R16 2.10559 -0.00169 0.00000 -0.00150 -0.00150 2.10409 A1 2.05256 0.01083 0.00000 0.01346 0.01374 2.06630 A2 1.74524 0.02865 0.00000 0.02070 0.02036 1.76560 A3 1.92736 -0.00765 0.00000 0.00721 0.00660 1.93396 A4 1.66357 0.01478 0.00000 -0.02748 -0.02737 1.63620 A5 2.03587 0.00933 0.00000 0.00669 0.00562 2.04149 A6 2.05410 -0.00832 0.00000 0.03526 0.03485 2.08895 A7 1.87766 -0.01817 0.00000 -0.02620 -0.02635 1.85131 A8 1.89004 -0.00794 0.00000 -0.00784 -0.00738 1.88266 A9 1.91287 0.00691 0.00000 0.00541 0.00469 1.91756 A10 1.61535 0.01446 0.00000 0.00458 0.00470 1.62005 A11 2.05550 0.00915 0.00000 -0.00793 -0.00800 2.04751 A12 2.07400 -0.00866 0.00000 0.01910 0.01894 2.09294 A13 1.87354 -0.01760 0.00000 -0.01958 -0.01971 1.85383 A14 1.86743 -0.00803 0.00000 0.00931 0.00908 1.87651 A15 1.92827 0.00655 0.00000 -0.00672 -0.00663 1.92164 A16 2.04908 0.01064 0.00000 0.01738 0.01743 2.06651 A17 1.92808 -0.00743 0.00000 0.00627 0.00553 1.93361 A18 1.73708 0.02889 0.00000 0.02713 0.02658 1.76366 A19 1.85644 -0.00966 0.00000 -0.01653 -0.01617 1.84027 A20 1.85972 -0.01120 0.00000 -0.01931 -0.01931 1.84041 A21 1.92932 -0.01593 0.00000 -0.02118 -0.02117 1.90815 A22 1.89218 -0.00031 0.00000 0.01252 0.01186 1.90405 A23 1.96960 0.02168 0.00000 0.02848 0.02807 1.99767 A24 1.95088 0.01270 0.00000 0.01240 0.01186 1.96274 A25 1.87518 -0.01540 0.00000 0.01845 0.01840 1.89358 A26 1.86473 -0.00940 0.00000 -0.02137 -0.02167 1.84307 A27 1.86824 -0.01100 0.00000 -0.02717 -0.02720 1.84104 A28 1.98410 0.02113 0.00000 0.01678 0.01692 2.00102 A29 1.95886 0.01177 0.00000 0.00650 0.00664 1.96550 A30 1.90644 -0.00051 0.00000 0.00269 0.00208 1.90852 D1 -1.16076 -0.00612 0.00000 -0.00095 -0.00088 -1.16164 D2 -3.12797 0.00346 0.00000 0.04342 0.04370 -3.08427 D3 0.82681 -0.00915 0.00000 -0.01531 -0.01561 0.81120 D4 3.03712 -0.02214 0.00000 -0.03104 -0.03115 3.00598 D5 1.06991 -0.01256 0.00000 0.01333 0.01343 1.08334 D6 -1.25850 -0.02517 0.00000 -0.04539 -0.04588 -1.30437 D7 -0.04407 -0.00011 0.00000 0.03043 0.03026 -0.01381 D8 -2.01825 -0.03865 0.00000 -0.01998 -0.02011 -2.03836 D9 1.94235 0.03832 0.00000 0.07115 0.07112 2.01347 D10 -0.03183 -0.00023 0.00000 0.02074 0.02074 -0.01109 D11 -3.09540 -0.00262 0.00000 -0.00806 -0.00809 -3.10348 D12 -1.07928 -0.01274 0.00000 -0.01054 -0.01068 -1.08996 D13 1.04388 -0.01353 0.00000 -0.01979 -0.01982 1.02407 D14 -0.99872 0.00845 0.00000 -0.01997 -0.01977 -1.01849 D15 1.01740 -0.00167 0.00000 -0.02245 -0.02237 0.99503 D16 3.14056 -0.00245 0.00000 -0.03170 -0.03151 3.10906 D17 1.06744 0.00242 0.00000 -0.03213 -0.03208 1.03537 D18 3.08356 -0.00770 0.00000 -0.03460 -0.03467 3.04889 D19 -1.07646 -0.00849 0.00000 -0.04386 -0.04381 -1.12027 D20 1.14962 0.00641 0.00000 0.00717 0.00711 1.15672 D21 -3.05475 0.02226 0.00000 0.04184 0.04207 -3.01268 D22 3.08950 -0.00325 0.00000 -0.01483 -0.01490 3.07460 D23 -1.11487 0.01260 0.00000 0.01984 0.02006 -1.09481 D24 -0.78788 0.00929 0.00000 -0.01145 -0.01170 -0.79958 D25 1.29094 0.02514 0.00000 0.02322 0.02326 1.31420 D26 -1.02093 0.01397 0.00000 0.00449 0.00448 -1.01645 D27 3.12701 0.00276 0.00000 -0.01367 -0.01343 3.11358 D28 1.08638 0.01348 0.00000 0.00731 0.00712 1.09350 D29 -3.11828 0.00266 0.00000 0.01580 0.01574 -3.10254 D30 1.02966 -0.00855 0.00000 -0.00236 -0.00217 1.02749 D31 -1.01096 0.00217 0.00000 0.01862 0.01838 -0.99259 D32 1.09483 0.00833 0.00000 0.02894 0.02898 1.12381 D33 -1.04041 -0.00288 0.00000 0.01078 0.01107 -1.02935 D34 -3.08104 0.00784 0.00000 0.03176 0.03162 -3.04942 D35 -0.01755 0.00028 0.00000 0.01191 0.01196 -0.00559 D36 2.04184 -0.00916 0.00000 0.00752 0.00756 2.04939 D37 -2.06667 0.01663 0.00000 0.02986 0.02991 -2.03676 D38 -2.09406 0.00919 0.00000 0.02867 0.02897 -2.06509 D39 -0.03468 -0.00025 0.00000 0.02429 0.02457 -0.01011 D40 2.14000 0.02554 0.00000 0.04663 0.04692 2.18692 D41 2.05089 -0.01609 0.00000 -0.01828 -0.01846 2.03243 D42 -2.17291 -0.02552 0.00000 -0.02267 -0.02286 -2.19577 D43 0.00176 0.00027 0.00000 -0.00032 -0.00051 0.00125 Item Value Threshold Converged? Maximum Force 0.120965 0.000450 NO RMS Force 0.025855 0.000300 NO Maximum Displacement 0.170266 0.001800 NO RMS Displacement 0.036709 0.001200 NO Predicted change in Energy=-4.697002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.711153 0.825866 1.223325 2 6 0 -0.334059 0.606500 1.524759 3 6 0 -1.311204 3.258677 1.549080 4 6 0 -2.216483 2.206906 1.227519 5 1 0 -2.206085 0.219901 2.020240 6 1 0 -2.992490 2.342715 2.019490 7 6 0 0.404556 1.659485 -0.373889 8 1 0 1.512392 1.562650 -0.354276 9 1 0 0.001379 1.059967 -1.221549 10 6 0 -0.036681 2.908275 -0.382480 11 1 0 0.761231 3.682189 -0.358680 12 1 0 -0.724443 3.113521 -1.233715 13 1 0 -1.694848 4.299776 1.483201 14 1 0 0.035750 -0.439938 1.460032 15 1 0 -0.529547 3.141716 2.551659 16 1 0 0.192677 1.190071 2.524732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426664 0.000000 3 C 2.486895 2.826561 0.000000 4 C 1.470594 2.488608 1.424483 0.000000 5 H 1.116792 1.974700 3.202650 2.139324 0.000000 6 H 2.139284 3.213480 1.971546 1.117072 2.263797 7 C 2.778891 2.293294 3.032995 3.119939 3.823572 8 H 3.663729 2.802566 3.804204 4.101420 4.611764 9 H 2.994157 2.803633 3.772743 3.497473 4.010961 10 C 3.117514 3.004024 2.340537 2.799205 4.207937 11 H 4.095608 3.769199 2.848490 3.682290 5.143118 12 H 3.499144 3.747897 2.847684 3.017583 4.599622 13 H 3.483655 3.936211 1.111489 2.171999 4.146704 14 H 2.170244 1.111747 3.937254 3.483159 2.403132 15 H 2.919559 2.742272 1.276649 2.339437 3.410306 16 H 2.334711 1.271988 2.737278 2.919035 2.636248 6 7 8 9 10 6 H 0.000000 7 C 4.211293 0.000000 8 H 5.151429 1.112233 0.000000 9 H 4.594892 1.113778 1.813287 0.000000 10 C 3.850470 1.324477 2.052104 2.030204 0.000000 11 H 4.641153 2.053966 2.248712 2.863209 1.111833 12 H 4.039990 2.031786 2.860427 2.178084 1.113437 13 H 2.408644 3.850638 4.599409 4.548541 2.857719 14 H 4.150469 2.811915 3.079374 3.072746 3.822385 15 H 2.643425 3.410042 3.886826 4.341965 2.984390 16 H 3.424784 2.944019 3.188910 3.753418 3.384777 11 12 13 14 15 11 H 0.000000 12 H 1.815570 0.000000 13 H 3.131495 3.119378 0.000000 14 H 4.563547 4.523410 5.045829 0.000000 15 H 3.229286 3.790492 1.959753 3.786747 0.000000 16 H 3.853306 4.320497 3.783887 1.953239 2.081166 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 1.149568 0.767755 -0.557623 2 6 0 0.459502 1.419861 0.507241 3 6 0 0.569890 -1.404543 0.505271 4 6 0 1.198783 -0.702008 -0.562479 5 1 0 2.173965 1.198638 -0.447283 6 1 0 2.251267 -1.063759 -0.466237 7 6 0 -1.593070 0.623195 -0.134214 8 1 0 -2.319968 1.068321 0.580310 9 1 0 -1.772391 1.047669 -1.148199 10 6 0 -1.567941 -0.701040 -0.137286 11 1 0 -2.268712 -1.179807 0.580958 12 1 0 -1.729546 -1.129990 -1.151992 13 1 0 0.561021 -2.514625 0.450072 14 1 0 0.388572 2.528250 0.458004 15 1 0 0.752538 -1.026623 1.710945 16 1 0 0.662868 1.052608 1.707958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2819429 3.3304007 2.2806077 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 138.6536805730 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999664 0.002656 0.000098 0.025794 Ang= 2.97 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) = 0.342147593291 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0163 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 0.020960905 0.087615582 0.070300214 2 6 0.014927211 0.022843166 0.005306621 3 6 0.027730936 -0.007854909 0.005985393 4 6 0.071933198 -0.054414125 0.070607997 5 1 -0.025500679 -0.022255472 -0.034349896 6 1 -0.033671855 0.000894618 -0.034669910 7 6 0.036124027 -0.084569585 -0.001191754 8 1 -0.003442031 -0.013863476 0.020049498 9 1 -0.006652654 -0.018014602 0.018255466 10 6 -0.025021589 0.087819900 -0.002301073 11 1 -0.011783525 0.008696685 0.019881664 12 1 -0.016633739 0.010020304 0.018346146 13 1 0.008636613 -0.008468613 -0.002837473 14 1 0.001348317 0.011846563 -0.003165489 15 1 -0.033301714 -0.000515593 -0.075706671 16 1 -0.025653419 -0.019780443 -0.074510733 ------------------------------------------------------------------- Cartesian Forces: Max 0.087819900 RMS 0.036986000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095723932 RMS 0.021981889 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11572 -0.00640 -0.00005 0.00749 0.00931 Eigenvalues --- 0.01219 0.01299 0.01766 0.02511 0.02765 Eigenvalues --- 0.02815 0.02991 0.03080 0.03309 0.03454 Eigenvalues --- 0.03477 0.03604 0.03629 0.04205 0.04684 Eigenvalues --- 0.04927 0.06794 0.06960 0.07212 0.07818 Eigenvalues --- 0.08252 0.10374 0.10632 0.13363 0.14948 Eigenvalues --- 0.29084 0.30419 0.30764 0.31438 0.31788 Eigenvalues --- 0.31839 0.32293 0.34046 0.34354 0.42633 Eigenvalues --- 0.44454 0.92728 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D25 D3 1 0.60538 0.52312 0.19226 0.18115 -0.17944 D6 R2 D42 R7 D40 1 -0.16987 0.12998 -0.12591 -0.11783 0.11609 RFO step: Lambda0=5.181078787D-03 Lambda=-1.45772960D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04484197 RMS(Int)= 0.00131975 Iteration 2 RMS(Cart)= 0.00133077 RMS(Int)= 0.00052425 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00052425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69600 -0.02046 0.00000 -0.02960 -0.02973 2.66628 R2 2.77902 -0.05758 0.00000 -0.03665 -0.03655 2.74247 R3 2.11043 -0.00113 0.00000 -0.00241 -0.00241 2.10802 R4 4.33370 -0.04416 0.00000 0.13877 0.13867 4.47237 R5 2.10090 -0.01052 0.00000 -0.00746 -0.00746 2.09344 R6 2.40371 -0.07827 0.00000 -0.09449 -0.09449 2.30922 R7 2.69188 -0.02038 0.00000 -0.01669 -0.01646 2.67542 R8 4.42297 -0.04430 0.00000 -0.15274 -0.15270 4.27027 R9 2.10041 -0.01075 0.00000 -0.00397 -0.00397 2.09644 R10 2.41252 -0.07980 0.00000 -0.12145 -0.12145 2.29107 R11 2.11096 -0.00108 0.00000 -0.00483 -0.00483 2.10613 R12 2.10182 -0.00187 0.00000 -0.00850 -0.00850 2.09332 R13 2.10473 -0.00179 0.00000 -0.00752 -0.00752 2.09721 R14 2.50290 0.09572 0.00000 0.02311 0.02301 2.52591 R15 2.10106 -0.00198 0.00000 -0.00373 -0.00373 2.09733 R16 2.10409 -0.00190 0.00000 -0.00388 -0.00388 2.10021 A1 2.06630 0.00824 0.00000 0.00559 0.00571 2.07202 A2 1.76560 0.02674 0.00000 0.04408 0.04345 1.80905 A3 1.93396 -0.00578 0.00000 0.01124 0.01030 1.94426 A4 1.63620 0.01322 0.00000 -0.01790 -0.01782 1.61838 A5 2.04149 0.00744 0.00000 0.01920 0.01819 2.05968 A6 2.08895 -0.00621 0.00000 0.02228 0.02100 2.10994 A7 1.85131 -0.01608 0.00000 -0.02643 -0.02621 1.82510 A8 1.88266 -0.00978 0.00000 -0.04409 -0.04386 1.83880 A9 1.91756 0.00695 0.00000 0.02048 0.01871 1.93627 A10 1.62005 0.01311 0.00000 0.03079 0.03121 1.65126 A11 2.04751 0.00746 0.00000 -0.00486 -0.00482 2.04268 A12 2.09294 -0.00639 0.00000 0.00904 0.00932 2.10226 A13 1.85383 -0.01593 0.00000 -0.02983 -0.03000 1.82383 A14 1.87651 -0.00972 0.00000 -0.02051 -0.02100 1.85551 A15 1.92164 0.00680 0.00000 0.00784 0.00737 1.92902 A16 2.06651 0.00811 0.00000 0.00802 0.00841 2.07492 A17 1.93361 -0.00573 0.00000 0.01202 0.01065 1.94426 A18 1.76366 0.02683 0.00000 0.05089 0.04989 1.81355 A19 1.84027 -0.00962 0.00000 -0.02482 -0.02426 1.81601 A20 1.84041 -0.01132 0.00000 -0.02720 -0.02665 1.81376 A21 1.90815 -0.01277 0.00000 -0.03400 -0.03421 1.87394 A22 1.90405 -0.00005 0.00000 0.02109 0.01963 1.92367 A23 1.99767 0.01843 0.00000 0.03137 0.03029 2.02796 A24 1.96274 0.01131 0.00000 0.02470 0.02353 1.98627 A25 1.89358 -0.01266 0.00000 0.02355 0.02343 1.91701 A26 1.84307 -0.00958 0.00000 -0.03609 -0.03617 1.80690 A27 1.84104 -0.01125 0.00000 -0.03485 -0.03514 1.80590 A28 2.00102 0.01833 0.00000 0.01664 0.01670 2.01772 A29 1.96550 0.01106 0.00000 0.01655 0.01693 1.98243 A30 1.90852 -0.00013 0.00000 0.00636 0.00508 1.91361 D1 -1.16164 -0.00436 0.00000 0.00523 0.00562 -1.15602 D2 -3.08427 0.00475 0.00000 0.04085 0.04162 -3.04265 D3 0.81120 -0.00942 0.00000 -0.05198 -0.05224 0.75895 D4 3.00598 -0.02174 0.00000 -0.04526 -0.04540 2.96058 D5 1.08334 -0.01263 0.00000 -0.00964 -0.00940 1.07394 D6 -1.30437 -0.02680 0.00000 -0.10247 -0.10326 -1.40764 D7 -0.01381 -0.00003 0.00000 0.04653 0.04648 0.03268 D8 -2.03836 -0.03670 0.00000 -0.03600 -0.03614 -2.07449 D9 2.01347 0.03663 0.00000 0.11784 0.11791 2.13137 D10 -0.01109 -0.00004 0.00000 0.03531 0.03529 0.02420 D11 -3.10348 -0.00195 0.00000 -0.02063 -0.02034 -3.12383 D12 -1.08996 -0.01115 0.00000 -0.01961 -0.01961 -1.10958 D13 1.02407 -0.01107 0.00000 -0.02416 -0.02390 1.00017 D14 -1.01849 0.00703 0.00000 -0.01302 -0.01304 -1.03153 D15 0.99503 -0.00217 0.00000 -0.01200 -0.01232 0.98272 D16 3.10906 -0.00209 0.00000 -0.01654 -0.01660 3.09246 D17 1.03537 0.00198 0.00000 -0.02464 -0.02449 1.01087 D18 3.04889 -0.00721 0.00000 -0.02362 -0.02377 3.02512 D19 -1.12027 -0.00714 0.00000 -0.02816 -0.02805 -1.14832 D20 1.15672 0.00445 0.00000 0.00578 0.00544 1.16216 D21 -3.01268 0.02180 0.00000 0.06357 0.06395 -2.94874 D22 3.07460 -0.00465 0.00000 -0.01225 -0.01261 3.06199 D23 -1.09481 0.01270 0.00000 0.04554 0.04590 -1.04891 D24 -0.79958 0.00943 0.00000 0.00784 0.00731 -0.79226 D25 1.31420 0.02678 0.00000 0.06563 0.06582 1.38003 D26 -1.01645 0.01124 0.00000 -0.00581 -0.00614 -1.02259 D27 3.11358 0.00202 0.00000 -0.01760 -0.01739 3.09619 D28 1.09350 0.01139 0.00000 0.00663 0.00600 1.09950 D29 -3.10254 0.00207 0.00000 -0.00518 -0.00512 -3.10765 D30 1.02749 -0.00715 0.00000 -0.01698 -0.01636 1.01113 D31 -0.99259 0.00222 0.00000 0.00726 0.00702 -0.98556 D32 1.12381 0.00714 0.00000 0.01113 0.01079 1.13460 D33 -1.02935 -0.00209 0.00000 -0.00067 -0.00046 -1.02980 D34 -3.04942 0.00728 0.00000 0.02357 0.02293 -3.02649 D35 -0.00559 0.00007 0.00000 0.02218 0.02198 0.01639 D36 2.04939 -0.00946 0.00000 0.00328 0.00304 2.05244 D37 -2.03676 0.01546 0.00000 0.04055 0.04041 -1.99635 D38 -2.06509 0.00947 0.00000 0.05753 0.05805 -2.00704 D39 -0.01011 -0.00006 0.00000 0.03862 0.03911 0.02900 D40 2.18692 0.02486 0.00000 0.07589 0.07648 2.26340 D41 2.03243 -0.01531 0.00000 -0.01839 -0.01895 2.01348 D42 -2.19577 -0.02484 0.00000 -0.03729 -0.03788 -2.23366 D43 0.00125 0.00008 0.00000 -0.00003 -0.00052 0.00074 Item Value Threshold Converged? Maximum Force 0.095724 0.000450 NO RMS Force 0.021982 0.000300 NO Maximum Displacement 0.199756 0.001800 NO RMS Displacement 0.044820 0.001200 NO Predicted change in Energy=-4.697357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702348 0.827502 1.253958 2 6 0 -0.349103 0.584796 1.571057 3 6 0 -1.268317 3.243279 1.520672 4 6 0 -2.182356 2.197063 1.247963 5 1 0 -2.261353 0.203544 1.990550 6 1 0 -2.992891 2.347141 1.998063 7 6 0 0.421674 1.674378 -0.383389 8 1 0 1.523522 1.573056 -0.330974 9 1 0 0.018480 1.054764 -1.211134 10 6 0 -0.057872 2.921833 -0.360253 11 1 0 0.703953 3.727910 -0.319644 12 1 0 -0.783628 3.134413 -1.174663 13 1 0 -1.649066 4.281493 1.431877 14 1 0 0.028806 -0.452499 1.479290 15 1 0 -0.490058 3.153618 2.445952 16 1 0 0.191549 1.165987 2.500123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410932 0.000000 3 C 2.468906 2.813366 0.000000 4 C 1.451255 2.462644 1.415770 0.000000 5 H 1.115517 1.994499 3.232165 2.128801 0.000000 6 H 2.128027 3.205903 2.001279 1.114513 2.264997 7 C 2.812396 2.366674 2.990480 3.116967 3.872670 8 H 3.670708 2.846244 3.743341 4.076268 4.646538 9 H 3.014892 2.845448 3.729371 3.492232 4.021567 10 C 3.113872 3.045738 2.259731 2.761356 4.215531 11 H 4.083977 3.816129 2.740708 3.623764 5.152785 12 H 3.473338 3.772047 2.740730 2.950285 4.559850 13 H 3.458981 3.921078 1.109389 2.159415 4.161331 14 H 2.164734 1.107798 3.917017 3.458747 2.436516 15 H 2.881200 2.717381 1.212382 2.283430 3.470996 16 H 2.292236 1.221987 2.721338 2.875144 2.683783 6 7 8 9 10 6 H 0.000000 7 C 4.217010 0.000000 8 H 5.140195 1.107738 0.000000 9 H 4.586670 1.109797 1.818917 0.000000 10 C 3.808709 1.336654 2.078668 2.053235 0.000000 11 H 4.576565 2.073822 2.305475 2.900058 1.109859 12 H 3.945482 2.051967 2.910771 2.229271 1.111384 13 H 2.422426 3.792124 4.528641 4.491993 2.755414 14 H 4.151839 2.854387 3.100662 3.083883 3.844158 15 H 2.667430 3.320328 3.776771 4.247126 2.848737 16 H 3.433344 2.937016 3.155150 3.716955 3.365555 11 12 13 14 15 11 H 0.000000 12 H 1.815543 0.000000 13 H 2.985126 2.976378 0.000000 14 H 4.600849 4.535356 5.022767 0.000000 15 H 3.066594 3.632548 1.908861 3.769315 0.000000 16 H 3.844099 4.281323 3.772982 1.920438 2.101951 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 1.226461 0.657782 -0.541052 2 6 0 0.625363 1.387106 0.506563 3 6 0 0.399422 -1.417170 0.510650 4 6 0 1.128084 -0.790082 -0.528685 5 1 0 2.289993 0.993642 -0.519214 6 1 0 2.134631 -1.265585 -0.474840 7 6 0 -1.556922 0.746580 -0.148038 8 1 0 -2.217072 1.258999 0.579089 9 1 0 -1.675693 1.195046 -1.156215 10 6 0 -1.598900 -0.589407 -0.143492 11 1 0 -2.315123 -1.044379 0.571919 12 1 0 -1.745371 -1.033132 -1.151871 13 1 0 0.277902 -2.518110 0.448138 14 1 0 0.624026 2.492705 0.436804 15 1 0 0.550817 -1.070959 1.662643 16 1 0 0.734841 1.022915 1.667869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3284429 3.3580902 2.2912846 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 139.0874508019 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 0.003653 0.003655 0.043670 Ang= 5.04 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) = 0.296305983434 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0141 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 0.015154658 0.070323132 0.066971012 2 6 0.019658088 0.016075715 -0.000193787 3 6 0.020272987 -0.000376537 -0.001735338 4 6 0.057040470 -0.043501732 0.065758395 5 1 -0.021585924 -0.021207592 -0.035476735 6 1 -0.030800802 0.002519407 -0.034607945 7 6 0.028269458 -0.059719136 -0.003643657 8 1 -0.003250929 -0.011661875 0.018554645 9 1 -0.006449108 -0.016038463 0.016847790 10 6 -0.018339572 0.066009946 -0.002863440 11 1 -0.009849697 0.005973101 0.018946321 12 1 -0.014466412 0.006907368 0.016891978 13 1 0.006287486 -0.005876913 -0.002424817 14 1 0.000652584 0.008347097 -0.001823951 15 1 -0.022176320 -0.003397382 -0.059085637 16 1 -0.020416967 -0.014376137 -0.062114834 ------------------------------------------------------------------- Cartesian Forces: Max 0.070323132 RMS 0.030391262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070634329 RMS 0.017679858 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.11333 -0.00829 -0.00005 0.00718 0.00931 Eigenvalues --- 0.01084 0.01524 0.01900 0.02507 0.02797 Eigenvalues --- 0.02811 0.03057 0.03097 0.03295 0.03418 Eigenvalues --- 0.03504 0.03609 0.03645 0.04230 0.04704 Eigenvalues --- 0.04950 0.06776 0.06899 0.07220 0.07836 Eigenvalues --- 0.08200 0.10540 0.11805 0.13328 0.14853 Eigenvalues --- 0.29221 0.30419 0.30760 0.31438 0.31789 Eigenvalues --- 0.31836 0.32292 0.34049 0.34354 0.42625 Eigenvalues --- 0.45054 0.92789 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.62976 0.50794 0.19307 -0.17635 0.17589 D6 R2 D42 R7 D40 1 -0.16264 0.13450 -0.12785 -0.11635 0.11258 RFO step: Lambda0=4.895333975D-03 Lambda=-1.15272121D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.04532640 RMS(Int)= 0.00116107 Iteration 2 RMS(Cart)= 0.00118843 RMS(Int)= 0.00042332 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00042332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66628 -0.01166 0.00000 -0.01131 -0.01113 2.65515 R2 2.74247 -0.03996 0.00000 -0.01684 -0.01676 2.72571 R3 2.10802 -0.00075 0.00000 -0.00472 -0.00472 2.10331 R4 4.47237 -0.03890 0.00000 -0.19084 -0.19079 4.28157 R5 2.09344 -0.00744 0.00000 -0.00240 -0.00240 2.09104 R6 2.30922 -0.06310 0.00000 -0.07866 -0.07866 2.23056 R7 2.67542 -0.01196 0.00000 -0.02205 -0.02215 2.65327 R8 4.27027 -0.03798 0.00000 0.12181 0.12171 4.39198 R9 2.09644 -0.00746 0.00000 -0.00515 -0.00515 2.09129 R10 2.29107 -0.05908 0.00000 -0.12033 -0.12033 2.17074 R11 2.10613 -0.00055 0.00000 -0.00248 -0.00248 2.10365 R12 2.09332 -0.00129 0.00000 -0.00145 -0.00145 2.09187 R13 2.09721 -0.00127 0.00000 -0.00145 -0.00145 2.09576 R14 2.52591 0.07063 0.00000 0.01724 0.01716 2.54307 R15 2.09733 -0.00173 0.00000 -0.00710 -0.00710 2.09023 R16 2.10021 -0.00161 0.00000 -0.00586 -0.00586 2.09435 A1 2.07202 0.00647 0.00000 0.00316 0.00356 2.07558 A2 1.80905 0.02358 0.00000 0.04651 0.04588 1.85493 A3 1.94426 -0.00376 0.00000 0.00480 0.00379 1.94804 A4 1.61838 0.01047 0.00000 0.03488 0.03519 1.65358 A5 2.05968 0.00617 0.00000 -0.00115 -0.00124 2.05844 A6 2.10994 -0.00455 0.00000 -0.00255 -0.00218 2.10777 A7 1.82510 -0.01250 0.00000 -0.01429 -0.01447 1.81063 A8 1.83880 -0.01041 0.00000 -0.02775 -0.02796 1.81084 A9 1.93627 0.00550 0.00000 0.00689 0.00660 1.94287 A10 1.65126 0.01067 0.00000 -0.02075 -0.02069 1.63057 A11 2.04268 0.00619 0.00000 0.01561 0.01469 2.05737 A12 2.10226 -0.00404 0.00000 0.01943 0.01781 2.12007 A13 1.82383 -0.01292 0.00000 -0.01663 -0.01639 1.80744 A14 1.85551 -0.01052 0.00000 -0.05031 -0.05011 1.80540 A15 1.92902 0.00579 0.00000 0.02325 0.02175 1.95077 A16 2.07492 0.00609 0.00000 -0.00096 -0.00078 2.07414 A17 1.94426 -0.00365 0.00000 0.00678 0.00618 1.95044 A18 1.81355 0.02336 0.00000 0.03977 0.03936 1.85291 A19 1.81601 -0.00932 0.00000 -0.02858 -0.02867 1.78734 A20 1.81376 -0.01073 0.00000 -0.02805 -0.02829 1.78547 A21 1.87394 -0.00773 0.00000 0.02695 0.02679 1.90073 A22 1.92367 0.00013 0.00000 -0.00016 -0.00094 1.92273 A23 2.02796 0.01412 0.00000 0.01219 0.01229 2.04025 A24 1.98627 0.00825 0.00000 0.01010 0.01048 1.99675 A25 1.91701 -0.00870 0.00000 -0.03166 -0.03185 1.88516 A26 1.80690 -0.00916 0.00000 -0.01833 -0.01787 1.78903 A27 1.80590 -0.01055 0.00000 -0.02112 -0.02071 1.78519 A28 2.01772 0.01461 0.00000 0.02751 0.02674 2.04445 A29 1.98243 0.00881 0.00000 0.01844 0.01755 1.99998 A30 1.91361 0.00010 0.00000 0.01472 0.01374 1.92734 D1 -1.15602 -0.00116 0.00000 -0.00294 -0.00262 -1.15864 D2 -3.04265 0.00587 0.00000 -0.00625 -0.00599 -3.04864 D3 0.75895 -0.00798 0.00000 -0.01401 -0.01364 0.74531 D4 2.96058 -0.02000 0.00000 -0.04981 -0.05006 2.91051 D5 1.07394 -0.01296 0.00000 -0.05312 -0.05343 1.02051 D6 -1.40764 -0.02681 0.00000 -0.06089 -0.06108 -1.46872 D7 0.03268 -0.00010 0.00000 -0.05279 -0.05279 -0.02011 D8 -2.07449 -0.03405 0.00000 -0.11306 -0.11306 -2.18755 D9 2.13137 0.03414 0.00000 0.01785 0.01783 2.14921 D10 0.02420 0.00020 0.00000 -0.04241 -0.04244 -0.01824 D11 -3.12383 -0.00185 0.00000 0.02222 0.02201 -3.10181 D12 -1.10958 -0.00962 0.00000 -0.00027 0.00016 -1.10942 D13 1.00017 -0.00930 0.00000 0.00980 0.01002 1.01019 D14 -1.03153 0.00551 0.00000 0.02950 0.02908 -1.00245 D15 0.98272 -0.00225 0.00000 0.00701 0.00723 0.98994 D16 3.09246 -0.00193 0.00000 0.01708 0.01709 3.10955 D17 1.01087 0.00168 0.00000 0.01896 0.01883 1.02970 D18 3.02512 -0.00608 0.00000 -0.00353 -0.00303 3.02209 D19 -1.14832 -0.00577 0.00000 0.00654 0.00684 -1.14148 D20 1.16216 0.00110 0.00000 -0.00604 -0.00642 1.15574 D21 -2.94874 0.01999 0.00000 0.03568 0.03568 -2.91305 D22 3.06199 -0.00613 0.00000 -0.03291 -0.03353 3.02846 D23 -1.04891 0.01275 0.00000 0.00881 0.00857 -1.04034 D24 -0.79226 0.00797 0.00000 0.06209 0.06237 -0.72989 D25 1.38003 0.02686 0.00000 0.10381 0.10447 1.48450 D26 -1.02259 0.00899 0.00000 0.01881 0.01844 -1.00416 D27 3.09619 0.00172 0.00000 0.01393 0.01354 3.10972 D28 1.09950 0.00896 0.00000 0.01253 0.01239 1.11188 D29 -3.10765 0.00186 0.00000 0.01334 0.01337 -3.09428 D30 1.01113 -0.00541 0.00000 0.00846 0.00847 1.01960 D31 -0.98556 0.00182 0.00000 0.00706 0.00732 -0.97825 D32 1.13460 0.00587 0.00000 0.01678 0.01684 1.15144 D33 -1.02980 -0.00140 0.00000 0.01190 0.01194 -1.01786 D34 -3.02649 0.00584 0.00000 0.01049 0.01079 -3.01571 D35 0.01639 -0.00026 0.00000 -0.02158 -0.02136 -0.00497 D36 2.05244 -0.00884 0.00000 -0.05007 -0.05042 2.00202 D37 -1.99635 0.01325 0.00000 0.01429 0.01470 -1.98165 D38 -2.00704 0.00860 0.00000 -0.01158 -0.01142 -2.01846 D39 0.02900 0.00003 0.00000 -0.04007 -0.04048 -0.01147 D40 2.26340 0.02211 0.00000 0.02429 0.02464 2.28804 D41 2.01348 -0.01372 0.00000 -0.03344 -0.03325 1.98023 D42 -2.23366 -0.02229 0.00000 -0.06193 -0.06231 -2.29597 D43 0.00074 -0.00020 0.00000 0.00243 0.00281 0.00355 Item Value Threshold Converged? Maximum Force 0.070634 0.000450 NO RMS Force 0.017680 0.000300 NO Maximum Displacement 0.193473 0.001800 NO RMS Displacement 0.045394 0.001200 NO Predicted change in Energy=-3.618080D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684205 0.850980 1.265128 2 6 0 -0.323281 0.623902 1.530583 3 6 0 -1.290014 3.250656 1.567989 4 6 0 -2.179695 2.205571 1.271983 5 1 0 -2.251915 0.203187 1.970029 6 1 0 -3.041403 2.326136 1.966350 7 6 0 0.408465 1.647628 -0.353555 8 1 0 1.504153 1.502024 -0.293143 9 1 0 -0.018892 1.007060 -1.151670 10 6 0 -0.037468 2.917310 -0.361163 11 1 0 0.721664 3.719086 -0.295330 12 1 0 -0.770926 3.143733 -1.160574 13 1 0 -1.657911 4.289008 1.462264 14 1 0 0.058465 -0.410109 1.433106 15 1 0 -0.513929 3.157256 2.409710 16 1 0 0.227883 1.204851 2.397742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405043 0.000000 3 C 2.450623 2.799252 0.000000 4 C 1.442384 2.452514 1.404049 0.000000 5 H 1.113021 2.022311 3.220863 2.121797 0.000000 6 H 2.123625 3.236616 2.020097 1.113204 2.264998 7 C 2.762978 2.265710 3.024377 3.106806 3.816159 8 H 3.608004 2.727010 3.785352 4.063906 4.573507 9 H 2.939139 2.726526 3.747802 3.461155 3.921429 10 C 3.102625 2.986655 2.324138 2.786193 4.207694 11 H 4.055769 3.742463 2.781768 3.628372 5.131819 12 H 3.460465 3.713793 2.779557 2.963462 4.543216 13 H 3.443776 3.901143 1.106663 2.156195 4.159880 14 H 2.157652 1.106530 3.903561 3.446317 2.449954 15 H 2.828165 2.688325 1.148706 2.230449 3.455493 16 H 2.250360 1.180360 2.679145 2.839930 2.708443 6 7 8 9 10 6 H 0.000000 7 C 4.212353 0.000000 8 H 5.142621 1.106970 0.000000 9 H 4.538456 1.109031 1.817065 0.000000 10 C 3.845832 1.345736 2.093862 2.067439 0.000000 11 H 4.606102 2.095810 2.351097 2.938848 1.106101 12 H 3.949833 2.068954 2.936602 2.265172 1.108281 13 H 2.453777 3.813659 4.565894 4.504467 2.798621 14 H 4.169001 2.747533 2.954014 2.948800 3.781576 15 H 2.697305 3.281070 3.757374 4.189491 2.821759 16 H 3.483046 2.792543 2.992998 3.563474 3.257987 11 12 13 14 15 11 H 0.000000 12 H 1.818654 0.000000 13 H 3.012694 2.996277 0.000000 14 H 4.525215 4.477148 5.002849 0.000000 15 H 3.026481 3.579547 1.867408 3.742657 0.000000 16 H 3.717235 4.173547 3.734081 1.888736 2.088614 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 1.149477 0.764823 -0.509668 2 6 0 0.430747 1.408858 0.511504 3 6 0 0.574286 -1.386710 0.512885 4 6 0 1.212857 -0.676154 -0.516042 5 1 0 2.165213 1.219899 -0.511074 6 1 0 2.263686 -1.042773 -0.539933 7 6 0 -1.586750 0.621289 -0.153988 8 1 0 -2.278306 1.101039 0.565021 9 1 0 -1.700040 1.079759 -1.157443 10 6 0 -1.549851 -0.723934 -0.158224 11 1 0 -2.203609 -1.248871 0.563235 12 1 0 -1.634158 -1.184449 -1.162766 13 1 0 0.538534 -2.490042 0.434892 14 1 0 0.316720 2.507860 0.451478 15 1 0 0.629710 -1.038450 1.606122 16 1 0 0.517654 1.047000 1.631663 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640264 3.4117235 2.3131531 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 139.6045770163 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998809 -0.004248 0.004556 -0.048390 Ang= -5.59 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) = 0.261834819748 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0124 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 0.009295178 0.060201883 0.062774857 2 6 0.018356190 0.008978292 -0.007694095 3 6 0.010643197 0.006533195 -0.018954468 4 6 0.045333842 -0.041038617 0.062954512 5 1 -0.018968309 -0.020594822 -0.034726359 6 1 -0.027308363 0.003863139 -0.035157696 7 6 0.022380705 -0.047866072 -0.003200715 8 1 -0.003414851 -0.008778383 0.017571173 9 1 -0.006499726 -0.012829436 0.015403271 10 6 -0.012743890 0.050553455 -0.003242983 11 1 -0.008362969 0.004899018 0.017608473 12 1 -0.013435509 0.006116381 0.015562551 13 1 0.003738650 -0.003994845 -0.001586003 14 1 0.000510095 0.006057593 -0.001841984 15 1 -0.005397603 -0.004079048 -0.037572517 16 1 -0.014126638 -0.008021733 -0.047898018 ------------------------------------------------------------------- Cartesian Forces: Max 0.062954512 RMS 0.025681336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054455623 RMS 0.014233700 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10793 -0.00486 -0.00147 0.00024 0.00821 Eigenvalues --- 0.00965 0.01513 0.02000 0.02463 0.02599 Eigenvalues --- 0.02804 0.03061 0.03120 0.03156 0.03374 Eigenvalues --- 0.03532 0.03596 0.03635 0.04217 0.04771 Eigenvalues --- 0.04994 0.06656 0.06802 0.07225 0.07850 Eigenvalues --- 0.08169 0.10485 0.12939 0.14754 0.16334 Eigenvalues --- 0.29126 0.30417 0.30749 0.31438 0.31793 Eigenvalues --- 0.31837 0.32299 0.34053 0.34354 0.42622 Eigenvalues --- 0.45630 0.92777 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.60433 -0.55587 -0.18328 0.17438 -0.16262 D6 R2 D42 D40 R7 1 0.15557 -0.12991 0.12356 -0.11703 0.11101 RFO step: Lambda0=6.552491833D-03 Lambda=-1.01824801D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.05892332 RMS(Int)= 0.00308704 Iteration 2 RMS(Cart)= 0.00295369 RMS(Int)= 0.00109276 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00109274 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65515 -0.00423 0.00000 -0.01117 -0.01077 2.64438 R2 2.72571 -0.03040 0.00000 -0.02989 -0.02933 2.69638 R3 2.10331 -0.00033 0.00000 -0.01012 -0.01012 2.09318 R4 4.28157 -0.03455 0.00000 -0.13438 -0.13457 4.14700 R5 2.09104 -0.00532 0.00000 -0.00421 -0.00421 2.08683 R6 2.23056 -0.04573 0.00000 -0.12315 -0.12315 2.10740 R7 2.65327 -0.00428 0.00000 -0.02565 -0.02552 2.62775 R8 4.39198 -0.03538 0.00000 0.03023 0.03007 4.42205 R9 2.09129 -0.00484 0.00000 -0.00705 -0.00705 2.08424 R10 2.17074 -0.03085 0.00000 0.08159 0.08159 2.25233 R11 2.10365 -0.00037 0.00000 -0.00851 -0.00851 2.09514 R12 2.09187 -0.00127 0.00000 -0.00613 -0.00613 2.08574 R13 2.09576 -0.00117 0.00000 -0.00583 -0.00583 2.08994 R14 2.54307 0.05446 0.00000 0.01899 0.01843 2.56151 R15 2.09023 -0.00114 0.00000 -0.00784 -0.00784 2.08239 R16 2.09435 -0.00108 0.00000 -0.00760 -0.00760 2.08675 A1 2.07558 0.00500 0.00000 0.00038 0.00024 2.07582 A2 1.85493 0.02051 0.00000 0.07498 0.07217 1.92711 A3 1.94804 -0.00204 0.00000 0.03365 0.02995 1.97800 A4 1.65358 0.00881 0.00000 0.02869 0.02963 1.68321 A5 2.05844 0.00517 0.00000 0.00435 0.00395 2.06238 A6 2.10777 -0.00291 0.00000 0.02251 0.02255 2.13032 A7 1.81063 -0.01062 0.00000 -0.03704 -0.03766 1.77298 A8 1.81084 -0.01025 0.00000 -0.07120 -0.07157 1.73926 A9 1.94287 0.00461 0.00000 0.02005 0.01736 1.96023 A10 1.63057 0.00878 0.00000 0.00585 0.00652 1.63710 A11 2.05737 0.00505 0.00000 0.02286 0.02199 2.07936 A12 2.12007 -0.00321 0.00000 0.01045 0.00860 2.12867 A13 1.80744 -0.01030 0.00000 -0.01758 -0.01808 1.78936 A14 1.80540 -0.01030 0.00000 -0.08822 -0.08836 1.71704 A15 1.95077 0.00456 0.00000 0.02408 0.02144 1.97221 A16 2.07414 0.00522 0.00000 0.00557 0.00498 2.07912 A17 1.95044 -0.00231 0.00000 0.02737 0.02350 1.97394 A18 1.85291 0.02071 0.00000 0.07698 0.07434 1.92725 A19 1.78734 -0.00863 0.00000 -0.05359 -0.05314 1.73420 A20 1.78547 -0.00993 0.00000 -0.04366 -0.04355 1.74191 A21 1.90073 -0.00544 0.00000 0.01231 0.01184 1.91257 A22 1.92273 0.00037 0.00000 0.01550 0.01287 1.93560 A23 2.04025 0.01166 0.00000 0.02576 0.02527 2.06552 A24 1.99675 0.00666 0.00000 0.02409 0.02397 2.02072 A25 1.88516 -0.00503 0.00000 -0.01750 -0.01779 1.86737 A26 1.78903 -0.00884 0.00000 -0.04486 -0.04420 1.74483 A27 1.78519 -0.01002 0.00000 -0.04913 -0.04833 1.73686 A28 2.04445 0.01156 0.00000 0.03195 0.03043 2.07488 A29 1.99998 0.00642 0.00000 0.02964 0.02804 2.02803 A30 1.92734 0.00035 0.00000 0.02519 0.02212 1.94946 D1 -1.15864 0.00104 0.00000 0.00629 0.00681 -1.15183 D2 -3.04864 0.00686 0.00000 0.03137 0.03214 -3.01650 D3 0.74531 -0.00632 0.00000 -0.05366 -0.05316 0.69215 D4 2.91051 -0.01869 0.00000 -0.10872 -0.10955 2.80097 D5 1.02051 -0.01286 0.00000 -0.08363 -0.08422 0.93629 D6 -1.46872 -0.02604 0.00000 -0.16867 -0.16952 -1.63824 D7 -0.02011 0.00014 0.00000 -0.03255 -0.03264 -0.05275 D8 -2.18755 -0.03173 0.00000 -0.17282 -0.17276 -2.36032 D9 2.14921 0.03178 0.00000 0.10642 0.10644 2.25565 D10 -0.01824 -0.00008 0.00000 -0.03385 -0.03369 -0.05192 D11 -3.10181 -0.00182 0.00000 0.02648 0.02612 -3.07569 D12 -1.10942 -0.00770 0.00000 0.01030 0.01107 -1.09835 D13 1.01019 -0.00784 0.00000 0.02050 0.02075 1.03094 D14 -1.00245 0.00403 0.00000 0.03174 0.03046 -0.97199 D15 0.98994 -0.00185 0.00000 0.01556 0.01541 1.00535 D16 3.10955 -0.00200 0.00000 0.02576 0.02509 3.13464 D17 1.02970 0.00088 0.00000 0.01112 0.01137 1.04107 D18 3.02209 -0.00501 0.00000 -0.00506 -0.00369 3.01841 D19 -1.14148 -0.00515 0.00000 0.00514 0.00600 -1.13549 D20 1.15574 -0.00096 0.00000 -0.01164 -0.01221 1.14354 D21 -2.91305 0.01866 0.00000 0.10018 0.10111 -2.81194 D22 3.02846 -0.00668 0.00000 -0.02338 -0.02428 3.00418 D23 -1.04034 0.01295 0.00000 0.08845 0.08903 -0.95130 D24 -0.72989 0.00644 0.00000 0.08773 0.08740 -0.64249 D25 1.48450 0.02606 0.00000 0.19956 0.20072 1.68522 D26 -1.00416 0.00799 0.00000 0.04004 0.03958 -0.96458 D27 3.10972 0.00187 0.00000 0.03598 0.03580 -3.13766 D28 1.11188 0.00793 0.00000 0.04088 0.04033 1.15222 D29 -3.09428 0.00209 0.00000 0.01786 0.01833 -3.07596 D30 1.01960 -0.00404 0.00000 0.01381 0.01455 1.03415 D31 -0.97825 0.00203 0.00000 0.01871 0.01909 -0.95916 D32 1.15144 0.00511 0.00000 0.03266 0.03242 1.18386 D33 -1.01786 -0.00102 0.00000 0.02860 0.02864 -0.98922 D34 -3.01571 0.00504 0.00000 0.03351 0.03318 -2.98253 D35 -0.00497 0.00011 0.00000 -0.03609 -0.03588 -0.04085 D36 2.00202 -0.00785 0.00000 -0.08663 -0.08730 1.91472 D37 -1.98165 0.01211 0.00000 0.01918 0.01992 -1.96174 D38 -2.01846 0.00789 0.00000 0.00770 0.00826 -2.01020 D39 -0.01147 -0.00007 0.00000 -0.04284 -0.04317 -0.05464 D40 2.28804 0.01989 0.00000 0.06296 0.06405 2.35209 D41 1.98023 -0.01188 0.00000 -0.06840 -0.06856 1.91167 D42 -2.29597 -0.01984 0.00000 -0.11895 -0.11998 -2.41595 D43 0.00355 0.00012 0.00000 -0.01314 -0.01277 -0.00922 Item Value Threshold Converged? Maximum Force 0.054456 0.000450 NO RMS Force 0.014234 0.000300 NO Maximum Displacement 0.249267 0.001800 NO RMS Displacement 0.058717 0.001200 NO Predicted change in Energy=-4.877175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666830 0.868622 1.301821 2 6 0 -0.299751 0.662791 1.518380 3 6 0 -1.306638 3.254901 1.579083 4 6 0 -2.172575 2.202850 1.301679 5 1 0 -2.265320 0.172691 1.921829 6 1 0 -3.111884 2.312014 1.880464 7 6 0 0.389941 1.626937 -0.328393 8 1 0 1.472138 1.428226 -0.241335 9 1 0 -0.075330 0.957296 -1.075537 10 6 0 -0.027865 2.916230 -0.351166 11 1 0 0.716908 3.719301 -0.229980 12 1 0 -0.781885 3.170883 -1.116667 13 1 0 -1.662300 4.291097 1.451569 14 1 0 0.099079 -0.359792 1.396969 15 1 0 -0.433795 3.157970 2.384896 16 1 0 0.277098 1.256261 2.265835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399347 0.000000 3 C 2.429185 2.781464 0.000000 4 C 1.426864 2.434381 1.390544 0.000000 5 H 1.107664 2.065534 3.246007 2.124790 0.000000 6 H 2.122826 3.280112 2.058830 1.108698 2.301105 7 C 2.731839 2.194498 3.027724 3.091164 3.772100 8 H 3.542260 2.611911 3.791077 4.032972 4.497137 9 H 2.862266 2.620211 3.720500 3.406023 3.794188 10 C 3.100205 2.940597 2.340048 2.800105 4.207103 11 H 4.019327 3.665053 2.753746 3.604818 5.109051 12 H 3.454362 3.669666 2.747634 2.952880 4.519091 13 H 3.425752 3.876288 1.102931 2.154907 4.188800 14 H 2.153251 1.104301 3.882681 3.425876 2.479799 15 H 2.816831 2.644756 1.191883 2.260303 3.532818 16 H 2.204187 1.115190 2.640911 2.797592 2.785023 6 7 8 9 10 6 H 0.000000 7 C 4.196565 0.000000 8 H 5.127999 1.103727 0.000000 9 H 4.449030 1.105947 1.819979 0.000000 10 C 3.854404 1.355492 2.115709 2.089111 0.000000 11 H 4.592830 2.120042 2.412369 2.995209 1.101951 12 H 3.892216 2.092444 2.980549 2.323979 1.104258 13 H 2.490385 3.804958 4.570192 4.474256 2.794905 14 H 4.205068 2.647369 2.786815 2.806853 3.715428 15 H 2.853464 3.222505 3.677184 4.116559 2.776554 16 H 3.570479 2.623004 2.782732 3.373181 3.114032 11 12 13 14 15 11 H 0.000000 12 H 1.825749 0.000000 13 H 2.969039 2.936979 0.000000 14 H 4.434825 4.422683 4.973550 0.000000 15 H 2.911492 3.518846 1.914237 3.692506 0.000000 16 H 3.533991 4.028466 3.692495 1.843433 2.033725 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 1.118073 0.817875 -0.462578 2 6 0 0.312302 1.399779 0.522456 3 6 0 0.654242 -1.360545 0.507108 4 6 0 1.263909 -0.601330 -0.485621 5 1 0 2.081062 1.359191 -0.543505 6 1 0 2.312883 -0.928437 -0.633495 7 6 0 -1.586631 0.555265 -0.182295 8 1 0 -2.275457 1.045432 0.527262 9 1 0 -1.644790 1.029153 -1.179875 10 6 0 -1.512060 -0.798159 -0.176033 11 1 0 -2.098821 -1.360110 0.568425 12 1 0 -1.525893 -1.291726 -1.163751 13 1 0 0.654942 -2.459949 0.418987 14 1 0 0.110598 2.483571 0.457716 15 1 0 0.583742 -0.983861 1.635702 16 1 0 0.302728 1.029420 1.574308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179423 3.4705798 2.3429204 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 140.1800991644 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999606 -0.002373 0.008795 -0.026565 Ang= -3.22 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) = 0.219718306216 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0104 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 0.009338035 0.041239856 0.056159794 2 6 0.005090031 -0.007171258 -0.023959174 3 6 0.030713916 0.007436279 -0.003182623 4 6 0.031300056 -0.027824061 0.058754473 5 1 -0.014113599 -0.017933116 -0.032734133 6 1 -0.020770993 0.004713004 -0.033420567 7 6 0.015414377 -0.030727238 -0.005376902 8 1 -0.002390788 -0.005407276 0.015004294 9 1 -0.005785336 -0.008997426 0.011917680 10 6 -0.007265049 0.032590454 -0.002269393 11 1 -0.006205645 0.003112488 0.014610249 12 1 -0.011184002 0.004354927 0.012932546 13 1 0.003302064 -0.003406570 0.001064679 14 1 -0.000438110 0.002209744 -0.000276308 15 1 -0.026424420 -0.000342534 -0.048133279 16 1 -0.000580535 0.006152727 -0.021091335 ------------------------------------------------------------------- Cartesian Forces: Max 0.058754473 RMS 0.021368835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051865474 RMS 0.011323366 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.10657 -0.01445 -0.00087 0.00083 0.00814 Eigenvalues --- 0.00963 0.01619 0.02356 0.02431 0.02715 Eigenvalues --- 0.02784 0.03063 0.03123 0.03344 0.03371 Eigenvalues --- 0.03558 0.03563 0.03970 0.04736 0.04744 Eigenvalues --- 0.06447 0.06557 0.07012 0.07818 0.08063 Eigenvalues --- 0.10299 0.11707 0.12791 0.14526 0.16625 Eigenvalues --- 0.29227 0.30419 0.30774 0.31438 0.31791 Eigenvalues --- 0.31841 0.32367 0.34053 0.34352 0.42606 Eigenvalues --- 0.45637 0.92706 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.61148 -0.56543 -0.18192 0.17082 -0.15625 D6 R2 D42 D40 R7 1 0.14597 -0.13496 0.12237 -0.11575 0.10832 RFO step: Lambda0=4.262135063D-03 Lambda=-8.80274571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.05401964 RMS(Int)= 0.00311862 Iteration 2 RMS(Cart)= 0.00297457 RMS(Int)= 0.00117209 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00117207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64438 -0.00180 0.00000 -0.01563 -0.01531 2.62908 R2 2.69638 -0.01353 0.00000 -0.00860 -0.00789 2.68849 R3 2.09318 0.00057 0.00000 -0.00835 -0.00835 2.08484 R4 4.14700 -0.02467 0.00000 -0.05160 -0.05176 4.09524 R5 2.08683 -0.00217 0.00000 -0.00360 -0.00360 2.08323 R6 2.10740 -0.01116 0.00000 0.13444 0.13444 2.24185 R7 2.62775 -0.00097 0.00000 -0.00593 -0.00556 2.62219 R8 4.42205 -0.02907 0.00000 -0.03692 -0.03720 4.38485 R9 2.08424 -0.00439 0.00000 -0.00446 -0.00446 2.07977 R10 2.25233 -0.05187 0.00000 -0.16811 -0.16811 2.08422 R11 2.09514 0.00061 0.00000 -0.00947 -0.00947 2.08567 R12 2.08574 -0.00019 0.00000 -0.00434 -0.00434 2.08140 R13 2.08994 -0.00017 0.00000 -0.00409 -0.00409 2.08585 R14 2.56151 0.03516 0.00000 0.01211 0.01141 2.57292 R15 2.08239 -0.00032 0.00000 -0.00434 -0.00434 2.07805 R16 2.08675 -0.00032 0.00000 -0.00434 -0.00434 2.08241 A1 2.07582 0.00377 0.00000 0.00528 0.00459 2.08041 A2 1.92711 0.01478 0.00000 0.06719 0.06372 1.99083 A3 1.97800 -0.00084 0.00000 0.03051 0.02593 2.00392 A4 1.68321 0.00583 0.00000 0.01910 0.02013 1.70334 A5 2.06238 0.00377 0.00000 0.01563 0.01516 2.07754 A6 2.13032 -0.00225 0.00000 0.00768 0.00726 2.13758 A7 1.77298 -0.00651 0.00000 -0.01606 -0.01688 1.75610 A8 1.73926 -0.00855 0.00000 -0.06920 -0.06939 1.66987 A9 1.96023 0.00306 0.00000 0.01099 0.00947 1.96970 A10 1.63710 0.00618 0.00000 0.01186 0.01283 1.64993 A11 2.07936 0.00490 0.00000 0.00931 0.00854 2.08790 A12 2.12867 -0.00302 0.00000 0.01427 0.01331 2.14198 A13 1.78936 -0.00683 0.00000 -0.01800 -0.01863 1.77073 A14 1.71704 -0.00882 0.00000 -0.07899 -0.07900 1.63803 A15 1.97221 0.00228 0.00000 0.01620 0.01403 1.98624 A16 2.07912 0.00451 0.00000 0.00989 0.00876 2.08788 A17 1.97394 -0.00134 0.00000 0.03111 0.02603 1.99997 A18 1.92725 0.01485 0.00000 0.06853 0.06466 1.99191 A19 1.73420 -0.00714 0.00000 -0.04527 -0.04483 1.68937 A20 1.74191 -0.00771 0.00000 -0.03953 -0.03909 1.70283 A21 1.91257 -0.00272 0.00000 -0.00235 -0.00267 1.90990 A22 1.93560 0.00037 0.00000 0.01744 0.01526 1.95087 A23 2.06552 0.00805 0.00000 0.02383 0.02295 2.08847 A24 2.02072 0.00393 0.00000 0.02076 0.02008 2.04080 A25 1.86737 -0.00073 0.00000 0.00938 0.00906 1.87643 A26 1.74483 -0.00783 0.00000 -0.05552 -0.05503 1.68980 A27 1.73686 -0.00892 0.00000 -0.05317 -0.05285 1.68401 A28 2.07488 0.00756 0.00000 0.02482 0.02394 2.09883 A29 2.02803 0.00363 0.00000 0.02154 0.02089 2.04891 A30 1.94946 0.00039 0.00000 0.02006 0.01680 1.96626 D1 -1.15183 0.00333 0.00000 0.01864 0.01900 -1.13283 D2 -3.01650 0.00642 0.00000 0.02169 0.02220 -2.99430 D3 0.69215 -0.00374 0.00000 -0.05021 -0.04963 0.64252 D4 2.80097 -0.01577 0.00000 -0.10892 -0.10996 2.69100 D5 0.93629 -0.01268 0.00000 -0.10587 -0.10676 0.82953 D6 -1.63824 -0.02284 0.00000 -0.17778 -0.17859 -1.81683 D7 -0.05275 0.00050 0.00000 -0.01258 -0.01259 -0.06533 D8 -2.36032 -0.02623 0.00000 -0.16663 -0.16635 -2.52666 D9 2.25565 0.02691 0.00000 0.13378 0.13351 2.38916 D10 -0.05192 0.00018 0.00000 -0.02027 -0.02025 -0.07217 D11 -3.07569 -0.00229 0.00000 0.00267 0.00257 -3.07312 D12 -1.09835 -0.00571 0.00000 -0.00086 -0.00039 -1.09875 D13 1.03094 -0.00644 0.00000 0.00103 0.00125 1.03219 D14 -0.97199 0.00181 0.00000 0.02087 0.02021 -0.95178 D15 1.00535 -0.00161 0.00000 0.01735 0.01724 1.02259 D16 3.13464 -0.00234 0.00000 0.01924 0.01888 -3.12966 D17 1.04107 0.00057 0.00000 0.00667 0.00672 1.04779 D18 3.01841 -0.00285 0.00000 0.00315 0.00375 3.02216 D19 -1.13549 -0.00358 0.00000 0.00504 0.00539 -1.13009 D20 1.14354 -0.00320 0.00000 -0.01614 -0.01660 1.12694 D21 -2.81194 0.01601 0.00000 0.11885 0.11997 -2.69197 D22 3.00418 -0.00631 0.00000 -0.02785 -0.02859 2.97559 D23 -0.95130 0.01291 0.00000 0.10714 0.10798 -0.84333 D24 -0.64249 0.00393 0.00000 0.06769 0.06718 -0.57531 D25 1.68522 0.02314 0.00000 0.20268 0.20375 1.88896 D26 -0.96458 0.00706 0.00000 0.03396 0.03358 -0.93100 D27 -3.13766 0.00269 0.00000 0.02928 0.02959 -3.10807 D28 1.15222 0.00672 0.00000 0.03709 0.03613 1.18835 D29 -3.07596 0.00152 0.00000 0.02447 0.02489 -3.05107 D30 1.03415 -0.00285 0.00000 0.01979 0.02090 1.05505 D31 -0.95916 0.00119 0.00000 0.02760 0.02744 -0.93172 D32 1.18386 0.00377 0.00000 0.03736 0.03697 1.22083 D33 -0.98922 -0.00060 0.00000 0.03268 0.03298 -0.95624 D34 -2.98253 0.00343 0.00000 0.04049 0.03952 -2.94300 D35 -0.04085 0.00003 0.00000 -0.01732 -0.01741 -0.05826 D36 1.91472 -0.00625 0.00000 -0.06729 -0.06783 1.84689 D37 -1.96174 0.00957 0.00000 0.03090 0.03119 -1.93054 D38 -2.01020 0.00631 0.00000 0.02824 0.02867 -1.98154 D39 -0.05464 0.00003 0.00000 -0.02173 -0.02175 -0.07639 D40 2.35209 0.01585 0.00000 0.07646 0.07727 2.42937 D41 1.91167 -0.00915 0.00000 -0.05637 -0.05673 1.85494 D42 -2.41595 -0.01543 0.00000 -0.10634 -0.10714 -2.52310 D43 -0.00922 0.00039 0.00000 -0.00815 -0.00812 -0.01734 Item Value Threshold Converged? Maximum Force 0.051865 0.000450 NO RMS Force 0.011323 0.000300 NO Maximum Displacement 0.225776 0.001800 NO RMS Displacement 0.054270 0.001200 NO Predicted change in Energy=-4.563553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653361 0.870633 1.339952 2 6 0 -0.288502 0.660164 1.508572 3 6 0 -1.293039 3.260226 1.587543 4 6 0 -2.155726 2.201673 1.341228 5 1 0 -2.289710 0.135033 1.860633 6 1 0 -3.152692 2.315839 1.800739 7 6 0 0.376405 1.613544 -0.320451 8 1 0 1.446045 1.375024 -0.210312 9 1 0 -0.124182 0.932005 -1.029853 10 6 0 -0.026852 2.913973 -0.325819 11 1 0 0.699873 3.720131 -0.149115 12 1 0 -0.810086 3.198966 -1.046684 13 1 0 -1.641576 4.292955 1.435078 14 1 0 0.117735 -0.354937 1.367785 15 1 0 -0.426901 3.178236 2.265421 16 1 0 0.373560 1.324811 2.234731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391247 0.000000 3 C 2.429257 2.788485 0.000000 4 C 1.422688 2.427093 1.387601 0.000000 5 H 1.103248 2.098700 3.291620 2.135119 0.000000 6 H 2.132825 3.321176 2.096576 1.103687 2.346112 7 C 2.725583 2.167109 3.023086 3.085250 3.748505 8 H 3.502005 2.544452 3.780059 4.007915 4.447724 9 H 2.821015 2.558222 3.692912 3.370646 3.698592 10 C 3.097670 2.917722 2.320360 2.796162 4.198047 11 H 3.984303 3.617763 2.683130 3.561079 5.082285 12 H 3.439227 3.639629 2.678834 2.916757 4.475430 13 H 3.423665 3.877290 1.100569 2.155602 4.229597 14 H 2.153967 1.102397 3.886898 3.421342 2.505745 15 H 2.772315 2.632995 1.102921 2.190124 3.590960 16 H 2.261707 1.186335 2.634812 2.822149 2.940838 6 7 8 9 10 6 H 0.000000 7 C 4.176984 0.000000 8 H 5.106647 1.101432 0.000000 9 H 4.370254 1.103782 1.825795 0.000000 10 C 3.827648 1.361529 2.133338 2.105549 0.000000 11 H 4.540509 2.138153 2.461716 3.037831 1.099656 12 H 3.791509 2.109204 3.019339 2.368515 1.101964 13 H 2.515187 3.785945 4.555769 4.435579 2.758566 14 H 4.244548 2.606140 2.692129 2.731924 3.684422 15 H 2.896480 3.127347 3.590091 3.999503 2.635222 16 H 3.688488 2.571446 2.670390 3.325591 3.040095 11 12 13 14 15 11 H 0.000000 12 H 1.832271 0.000000 13 H 2.884472 2.836782 0.000000 14 H 4.387032 4.395536 4.970171 0.000000 15 H 2.719054 3.334262 1.845942 3.685877 0.000000 16 H 3.395108 3.959945 3.675609 1.907510 2.019125 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 1.117638 0.843119 -0.418576 2 6 0 0.261641 1.402494 0.524788 3 6 0 0.664616 -1.356664 0.507176 4 6 0 1.289202 -0.568854 -0.449215 5 1 0 2.038639 1.425339 -0.591588 6 1 0 2.307730 -0.902118 -0.713149 7 6 0 -1.582383 0.533889 -0.211053 8 1 0 -2.256966 1.041894 0.496068 9 1 0 -1.586620 1.019890 -1.202072 10 6 0 -1.483266 -0.823872 -0.190542 11 1 0 -2.017217 -1.406885 0.573811 12 1 0 -1.431303 -1.343171 -1.161084 13 1 0 0.665510 -2.451529 0.395275 14 1 0 0.020920 2.476257 0.458717 15 1 0 0.493315 -1.015088 1.541786 16 1 0 0.161298 0.974738 1.626762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4224961 3.5306427 2.3581733 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 140.5514641156 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.003195 0.008265 -0.009472 Ang= -1.49 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) = 0.184955631259 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0087 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 0.011371767 0.033163036 0.050658730 2 6 0.023061063 0.012416668 0.002999663 3 6 -0.002446172 0.005033595 -0.026191602 4 6 0.023617498 -0.018209386 0.051776777 5 1 -0.010032259 -0.014234501 -0.029763567 6 1 -0.014930577 0.004712657 -0.029993588 7 6 0.010527485 -0.016893693 -0.007725622 8 1 -0.001662532 -0.003185133 0.012338598 9 1 -0.004640406 -0.006355475 0.008903537 10 6 -0.003046584 0.019710366 -0.003257587 11 1 -0.004313404 0.001288551 0.011737740 12 1 -0.008771160 0.002812703 0.010623398 13 1 -0.000190030 -0.001140313 0.001191264 14 1 -0.000232042 0.002967891 0.002311071 15 1 0.006045105 -0.003574767 -0.015121414 16 1 -0.024357754 -0.018512201 -0.040487399 ------------------------------------------------------------------- Cartesian Forces: Max 0.051776777 RMS 0.017974730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048747413 RMS 0.009003565 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.10723 -0.00405 -0.00181 0.00783 0.00904 Eigenvalues --- 0.01073 0.01618 0.02357 0.02393 0.02736 Eigenvalues --- 0.03001 0.03058 0.03139 0.03335 0.03404 Eigenvalues --- 0.03501 0.03731 0.04023 0.04708 0.04720 Eigenvalues --- 0.06420 0.06530 0.06924 0.07743 0.07936 Eigenvalues --- 0.10098 0.12442 0.14263 0.15452 0.22156 Eigenvalues --- 0.29137 0.30440 0.30782 0.31440 0.31790 Eigenvalues --- 0.31871 0.32358 0.34053 0.34350 0.42594 Eigenvalues --- 0.45619 0.92657 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.60496 0.56827 0.18376 -0.17251 0.16367 D6 R2 D42 D40 R7 1 -0.15379 0.13603 -0.12716 0.12056 -0.10989 RFO step: Lambda0=1.245018222D-03 Lambda=-6.57198594D-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)= 0.04980122 RMS(Int)= 0.00178402 Iteration 2 RMS(Cart)= 0.00175275 RMS(Int)= 0.00078216 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00078216 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62908 -0.00421 0.00000 -0.01238 -0.01239 2.61669 R2 2.68849 -0.00855 0.00000 -0.00211 -0.00174 2.68675 R3 2.08484 0.00123 0.00000 -0.00409 -0.00409 2.08074 R4 4.09524 -0.01579 0.00000 0.12794 0.12799 4.22323 R5 2.08323 -0.00311 0.00000 -0.00314 -0.00314 2.08009 R6 2.24185 -0.04875 0.00000 -0.10973 -0.10973 2.13212 R7 2.62219 -0.00412 0.00000 -0.00236 -0.00197 2.62022 R8 4.38485 -0.02142 0.00000 -0.19973 -0.20001 4.18483 R9 2.07977 -0.00117 0.00000 0.00110 0.00110 2.08088 R10 2.08422 -0.00428 0.00000 0.01737 0.01737 2.10159 R11 2.08567 0.00149 0.00000 -0.00538 -0.00538 2.08028 R12 2.08140 0.00031 0.00000 -0.00337 -0.00337 2.07804 R13 2.08585 0.00031 0.00000 -0.00293 -0.00293 2.08291 R14 2.57292 0.01995 0.00000 0.00575 0.00536 2.57828 R15 2.07805 -0.00002 0.00000 0.00036 0.00036 2.07841 R16 2.08241 0.00001 0.00000 -0.00015 -0.00015 2.08226 A1 2.08041 0.00353 0.00000 0.00785 0.00738 2.08779 A2 1.99083 0.00939 0.00000 0.03960 0.03729 2.02811 A3 2.00392 -0.00085 0.00000 0.02159 0.01857 2.02249 A4 1.70334 0.00413 0.00000 -0.01889 -0.01857 1.68477 A5 2.07754 0.00399 0.00000 0.01518 0.01468 2.09222 A6 2.13758 -0.00284 0.00000 0.00278 0.00131 2.13888 A7 1.75610 -0.00418 0.00000 0.00560 0.00540 1.76150 A8 1.66987 -0.00645 0.00000 -0.05232 -0.05234 1.61753 A9 1.96970 0.00159 0.00000 0.01279 0.01227 1.98197 A10 1.64993 0.00493 0.00000 0.04495 0.04568 1.69560 A11 2.08790 0.00274 0.00000 -0.00405 -0.00443 2.08347 A12 2.14198 -0.00217 0.00000 0.00280 0.00354 2.14553 A13 1.77073 -0.00459 0.00000 -0.01258 -0.01282 1.75791 A14 1.63803 -0.00727 0.00000 -0.04039 -0.04087 1.59717 A15 1.98624 0.00186 0.00000 0.00328 0.00285 1.98909 A16 2.08788 0.00289 0.00000 0.00976 0.00951 2.09739 A17 1.99997 -0.00095 0.00000 0.01860 0.01535 2.01532 A18 1.99191 0.00990 0.00000 0.04316 0.04023 2.03214 A19 1.68937 -0.00523 0.00000 -0.02928 -0.02895 1.66042 A20 1.70283 -0.00566 0.00000 -0.02395 -0.02354 1.67928 A21 1.90990 -0.00174 0.00000 -0.02426 -0.02444 1.88547 A22 1.95087 0.00035 0.00000 0.01852 0.01734 1.96820 A23 2.08847 0.00532 0.00000 0.01995 0.01879 2.10726 A24 2.04080 0.00227 0.00000 0.01265 0.01171 2.05251 A25 1.87643 0.00025 0.00000 0.03791 0.03733 1.91376 A26 1.68980 -0.00616 0.00000 -0.04194 -0.04168 1.64812 A27 1.68401 -0.00702 0.00000 -0.04132 -0.04138 1.64263 A28 2.09883 0.00494 0.00000 0.00831 0.00841 2.10724 A29 2.04891 0.00224 0.00000 0.01081 0.01145 2.06036 A30 1.96626 0.00020 0.00000 0.00525 0.00373 1.97000 D1 -1.13283 0.00355 0.00000 0.02542 0.02542 -1.10741 D2 -2.99430 0.00471 0.00000 0.02586 0.02627 -2.96803 D3 0.64252 -0.00225 0.00000 -0.05021 -0.04994 0.59259 D4 2.69100 -0.01333 0.00000 -0.08140 -0.08223 2.60877 D5 0.82953 -0.01217 0.00000 -0.08096 -0.08138 0.74815 D6 -1.81683 -0.01914 0.00000 -0.15703 -0.15759 -1.97442 D7 -0.06533 0.00055 0.00000 0.05092 0.05047 -0.01486 D8 -2.52666 -0.02036 0.00000 -0.06961 -0.06977 -2.59644 D9 2.38916 0.02137 0.00000 0.16513 0.16476 2.55392 D10 -0.07217 0.00045 0.00000 0.04460 0.04451 -0.02766 D11 -3.07312 -0.00320 0.00000 -0.02590 -0.02533 -3.09845 D12 -1.09875 -0.00492 0.00000 -0.01708 -0.01665 -1.11540 D13 1.03219 -0.00585 0.00000 -0.02398 -0.02342 1.00877 D14 -0.95178 0.00112 0.00000 -0.01410 -0.01405 -0.96583 D15 1.02259 -0.00060 0.00000 -0.00527 -0.00538 1.01721 D16 -3.12966 -0.00153 0.00000 -0.01217 -0.01215 3.14138 D17 1.04779 0.00034 0.00000 -0.01292 -0.01319 1.03459 D18 3.02216 -0.00139 0.00000 -0.00409 -0.00452 3.01764 D19 -1.13009 -0.00231 0.00000 -0.01099 -0.01129 -1.14138 D20 1.12694 -0.00322 0.00000 -0.01442 -0.01504 1.11190 D21 -2.69197 0.01365 0.00000 0.09669 0.09710 -2.59487 D22 2.97559 -0.00493 0.00000 -0.00261 -0.00309 2.97250 D23 -0.84333 0.01195 0.00000 0.10850 0.10905 -0.73427 D24 -0.57531 0.00261 0.00000 0.00399 0.00325 -0.57205 D25 1.88896 0.01949 0.00000 0.11509 0.11540 2.00436 D26 -0.93100 0.00516 0.00000 0.01630 0.01595 -0.91505 D27 -3.10807 0.00246 0.00000 0.01285 0.01331 -3.09477 D28 1.18835 0.00462 0.00000 0.02238 0.02165 1.21000 D29 -3.05107 0.00189 0.00000 0.01040 0.01028 -3.04079 D30 1.05505 -0.00081 0.00000 0.00694 0.00764 1.06269 D31 -0.93172 0.00135 0.00000 0.01648 0.01598 -0.91573 D32 1.22083 0.00260 0.00000 0.01947 0.01891 1.23975 D33 -0.95624 -0.00010 0.00000 0.01602 0.01627 -0.93996 D34 -2.94300 0.00206 0.00000 0.02555 0.02462 -2.91839 D35 -0.05826 0.00021 0.00000 0.00719 0.00692 -0.05134 D36 1.84689 -0.00481 0.00000 -0.01431 -0.01461 1.83228 D37 -1.93054 0.00757 0.00000 0.02836 0.02813 -1.90241 D38 -1.98154 0.00514 0.00000 0.05119 0.05150 -1.93003 D39 -0.07639 0.00011 0.00000 0.02970 0.02998 -0.04641 D40 2.42937 0.01250 0.00000 0.07237 0.07272 2.50208 D41 1.85494 -0.00677 0.00000 -0.03190 -0.03221 1.82273 D42 -2.52310 -0.01179 0.00000 -0.05339 -0.05373 -2.57683 D43 -0.01734 0.00059 0.00000 -0.01072 -0.01099 -0.02834 Item Value Threshold Converged? Maximum Force 0.048747 0.000450 NO RMS Force 0.009004 0.000300 NO Maximum Displacement 0.164552 0.001800 NO RMS Displacement 0.050014 0.001200 NO Predicted change in Energy=-2.818745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642319 0.861217 1.383795 2 6 0 -0.287903 0.628984 1.554071 3 6 0 -1.255716 3.259661 1.537268 4 6 0 -2.129608 2.196762 1.366671 5 1 0 -2.322206 0.106971 1.809527 6 1 0 -3.149714 2.333523 1.757217 7 6 0 0.380666 1.633505 -0.327005 8 1 0 1.445838 1.395833 -0.192277 9 1 0 -0.126678 0.941376 -1.018721 10 6 0 -0.055098 2.925973 -0.293377 11 1 0 0.644056 3.749728 -0.087773 12 1 0 -0.869785 3.216043 -0.976231 13 1 0 -1.613557 4.286402 1.363224 14 1 0 0.117737 -0.383437 1.405474 15 1 0 -0.348939 3.199879 2.178344 16 1 0 0.364218 1.285857 2.199242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384691 0.000000 3 C 2.434245 2.803106 0.000000 4 C 1.421768 2.425887 1.386559 0.000000 5 H 1.101082 2.115690 3.339308 2.144864 0.000000 6 H 2.139947 3.337168 2.119750 1.100839 2.375930 7 C 2.759663 2.234837 2.966082 3.080142 3.768368 8 H 3.508067 2.577528 3.709929 3.981912 4.457190 9 H 2.841773 2.596698 3.630736 3.358246 3.676351 10 C 3.097644 2.956928 2.214518 2.755195 4.184347 11 H 3.966929 3.647361 2.547558 3.495758 5.066373 12 H 3.422242 3.665227 2.543329 2.848733 4.419989 13 H 3.425368 3.894932 1.101154 2.152422 4.262513 14 H 2.155789 1.100736 3.895625 3.421913 2.521325 15 H 2.788096 2.646308 1.112113 2.199054 3.687260 16 H 2.207139 1.128268 2.637858 2.782461 2.959480 6 7 8 9 10 6 H 0.000000 7 C 4.159038 0.000000 8 H 5.079261 1.099651 0.000000 9 H 4.333896 1.102230 1.833671 0.000000 10 C 3.759333 1.364366 2.145777 2.114208 0.000000 11 H 4.449979 2.145928 2.488895 3.057374 1.099846 12 H 3.667241 2.118855 3.047927 2.393350 1.101883 13 H 2.515700 3.724468 4.487190 4.367341 2.650262 14 H 4.264016 2.671829 2.735409 2.773371 3.723998 15 H 2.961800 3.043456 3.477881 3.920645 2.504150 16 H 3.693333 2.550109 2.627044 3.273366 3.013130 11 12 13 14 15 11 H 0.000000 12 H 1.834637 0.000000 13 H 2.736828 2.678044 0.000000 14 H 4.426042 4.427637 4.980618 0.000000 15 H 2.534494 3.197325 1.855859 3.695303 0.000000 16 H 3.373337 3.915611 3.689687 1.864768 2.042672 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 1.237156 0.699471 -0.396151 2 6 0 0.468087 1.391761 0.523977 3 6 0 0.424874 -1.410947 0.504893 4 6 0 1.206683 -0.721905 -0.409734 5 1 0 2.196877 1.162293 -0.673844 6 1 0 2.140837 -1.212453 -0.723689 7 6 0 -1.517863 0.704281 -0.236201 8 1 0 -2.107360 1.300233 0.475534 9 1 0 -1.437549 1.180097 -1.227190 10 6 0 -1.538975 -0.659121 -0.189470 11 1 0 -2.111387 -1.186122 0.587883 12 1 0 -1.502405 -1.210876 -1.142557 13 1 0 0.282867 -2.496270 0.384691 14 1 0 0.358563 2.483507 0.436146 15 1 0 0.234430 -1.041959 1.536578 16 1 0 0.265356 1.000314 1.562562 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033130 3.5912368 2.3650127 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 140.8350296780 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997987 0.005605 0.005427 0.062932 Ang= 7.27 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) = 0.160411057355 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0075 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 0.008367569 0.027900923 0.044596065 2 6 0.008284784 0.000835348 -0.009968695 3 6 -0.001794493 0.002296250 -0.015082228 4 6 0.021395306 -0.014233326 0.045813259 5 1 -0.007156993 -0.011155011 -0.027188385 6 1 -0.011649404 0.003989970 -0.026621342 7 6 0.006993128 -0.009289088 -0.007310584 8 1 -0.002017155 -0.002458458 0.010930826 9 1 -0.003676812 -0.005639584 0.008361486 10 6 0.000493936 0.013454845 -0.007101516 11 1 -0.002495158 0.000019735 0.009014119 12 1 -0.006334967 0.001323664 0.007834952 13 1 0.000039478 -0.001125578 0.002085234 14 1 -0.000974431 0.001123033 0.001750583 15 1 -0.001347863 -0.003408504 -0.015194751 16 1 -0.008126923 -0.003634218 -0.021919022 ------------------------------------------------------------------- Cartesian Forces: Max 0.045813259 RMS 0.014029128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019346877 RMS 0.006254622 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.10753 -0.00281 0.00416 0.00811 0.00986 Eigenvalues --- 0.01537 0.01616 0.02365 0.02439 0.02703 Eigenvalues --- 0.03032 0.03043 0.03182 0.03365 0.03421 Eigenvalues --- 0.03486 0.03853 0.04151 0.04686 0.04776 Eigenvalues --- 0.06348 0.06617 0.06864 0.07598 0.07903 Eigenvalues --- 0.09940 0.12406 0.14126 0.16430 0.24178 Eigenvalues --- 0.29072 0.30440 0.30786 0.31441 0.31789 Eigenvalues --- 0.31899 0.32349 0.34052 0.34349 0.42619 Eigenvalues --- 0.45614 0.92648 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.58988 0.57521 0.18286 -0.17664 0.17090 D6 R2 D42 D40 R7 1 -0.16597 0.13592 -0.13120 0.12622 -0.10964 RFO step: Lambda0=1.671712098D-04 Lambda=-4.10876482D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.07308400 RMS(Int)= 0.00467553 Iteration 2 RMS(Cart)= 0.00499367 RMS(Int)= 0.00175851 Iteration 3 RMS(Cart)= 0.00002327 RMS(Int)= 0.00175834 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00175834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61669 -0.00397 0.00000 -0.00605 -0.00611 2.61057 R2 2.68675 -0.00866 0.00000 -0.03010 -0.02990 2.65686 R3 2.08074 0.00155 0.00000 -0.00190 -0.00190 2.07885 R4 4.22323 -0.01396 0.00000 -0.21083 -0.21052 4.01271 R5 2.08009 -0.00163 0.00000 -0.00191 -0.00191 2.07818 R6 2.13212 -0.01935 0.00000 -0.07219 -0.07219 2.05993 R7 2.62022 -0.00582 0.00000 -0.01968 -0.01937 2.60084 R8 4.18483 -0.01099 0.00000 0.05132 0.05090 4.23573 R9 2.08088 -0.00139 0.00000 -0.00415 -0.00415 2.07673 R10 2.10159 -0.00967 0.00000 -0.01266 -0.01266 2.08893 R11 2.08028 0.00185 0.00000 0.00166 0.00166 2.08194 R12 2.07804 -0.00008 0.00000 0.00049 0.00049 2.07853 R13 2.08291 -0.00001 0.00000 0.00067 0.00067 2.08358 R14 2.57828 0.01141 0.00000 0.00872 0.00848 2.58676 R15 2.07841 0.00011 0.00000 -0.00249 -0.00249 2.07591 R16 2.08226 0.00018 0.00000 -0.00177 -0.00177 2.08048 A1 2.08779 0.00278 0.00000 0.01629 0.01489 2.10267 A2 2.02811 0.00686 0.00000 0.04946 0.04298 2.07109 A3 2.02249 -0.00127 0.00000 0.02660 0.01965 2.04214 A4 1.68477 0.00355 0.00000 0.03118 0.03152 1.71629 A5 2.09222 0.00255 0.00000 0.00950 0.00834 2.10056 A6 2.13888 -0.00195 0.00000 -0.02452 -0.02338 2.11551 A7 1.76150 -0.00356 0.00000 0.00451 0.00468 1.76617 A8 1.61753 -0.00586 0.00000 -0.04470 -0.04542 1.57211 A9 1.98197 0.00149 0.00000 0.01713 0.01712 1.99909 A10 1.69560 0.00401 0.00000 0.02086 0.01997 1.71557 A11 2.08347 0.00234 0.00000 0.02315 0.02154 2.10501 A12 2.14553 -0.00210 0.00000 -0.02783 -0.02683 2.11870 A13 1.75791 -0.00354 0.00000 0.01440 0.01497 1.77289 A14 1.59717 -0.00518 0.00000 -0.07585 -0.07704 1.52013 A15 1.98909 0.00134 0.00000 0.01874 0.01868 2.00777 A16 2.09739 0.00190 0.00000 0.01934 0.01891 2.11630 A17 2.01532 -0.00020 0.00000 0.03210 0.02560 2.04092 A18 2.03214 0.00621 0.00000 0.03564 0.02884 2.06098 A19 1.66042 -0.00528 0.00000 -0.06484 -0.06412 1.59630 A20 1.67928 -0.00529 0.00000 -0.04915 -0.04825 1.63103 A21 1.88547 0.00011 0.00000 0.04900 0.04670 1.93217 A22 1.96820 0.00031 0.00000 0.00792 0.00501 1.97321 A23 2.10726 0.00379 0.00000 0.01415 0.01416 2.12142 A24 2.05251 0.00166 0.00000 0.01184 0.01317 2.06568 A25 1.91376 -0.00171 0.00000 -0.03304 -0.03525 1.87850 A26 1.64812 -0.00325 0.00000 -0.01614 -0.01449 1.63363 A27 1.64263 -0.00455 0.00000 -0.03825 -0.03760 1.60503 A28 2.10724 0.00324 0.00000 0.01661 0.01452 2.12176 A29 2.06036 0.00179 0.00000 0.01026 0.00969 2.07005 A30 1.97000 0.00010 0.00000 0.02324 0.02180 1.99179 D1 -1.10741 0.00263 0.00000 0.03684 0.03919 -1.06823 D2 -2.96803 0.00387 0.00000 0.00895 0.01047 -2.95756 D3 0.59259 -0.00247 0.00000 -0.00125 0.00043 0.59302 D4 2.60877 -0.01201 0.00000 -0.13798 -0.13821 2.47056 D5 0.74815 -0.01077 0.00000 -0.16587 -0.16693 0.58122 D6 -1.97442 -0.01711 0.00000 -0.17608 -0.17697 -2.15138 D7 -0.01486 -0.00023 0.00000 -0.05429 -0.05396 -0.06883 D8 -2.59644 -0.01673 0.00000 -0.22605 -0.22720 -2.82363 D9 2.55392 0.01693 0.00000 0.12723 0.12802 2.68193 D10 -0.02766 0.00043 0.00000 -0.04453 -0.04522 -0.07287 D11 -3.09845 -0.00258 0.00000 0.05668 0.05611 -3.04234 D12 -1.11540 -0.00387 0.00000 0.04731 0.04885 -1.06655 D13 1.00877 -0.00438 0.00000 0.05437 0.05579 1.06456 D14 -0.96583 0.00025 0.00000 0.07717 0.07621 -0.88962 D15 1.01721 -0.00104 0.00000 0.06780 0.06896 1.08617 D16 3.14138 -0.00155 0.00000 0.07486 0.07589 -3.06591 D17 1.03459 -0.00008 0.00000 0.08497 0.08404 1.11863 D18 3.01764 -0.00137 0.00000 0.07560 0.07678 3.09442 D19 -1.14138 -0.00189 0.00000 0.08266 0.08372 -1.05766 D20 1.11190 -0.00270 0.00000 -0.04198 -0.04435 1.06756 D21 -2.59487 0.01197 0.00000 0.13022 0.12976 -2.46511 D22 2.97250 -0.00370 0.00000 -0.00496 -0.00638 2.96612 D23 -0.73427 0.01097 0.00000 0.16724 0.16773 -0.56654 D24 -0.57205 0.00130 0.00000 0.04132 0.03980 -0.53225 D25 2.00436 0.01597 0.00000 0.21352 0.21391 2.21827 D26 -0.91505 0.00401 0.00000 0.12875 0.12635 -0.78871 D27 -3.09477 0.00257 0.00000 0.12946 0.12829 -2.96648 D28 1.21000 0.00336 0.00000 0.11222 0.11140 1.32140 D29 -3.04079 0.00129 0.00000 0.09432 0.09279 -2.94800 D30 1.06269 -0.00015 0.00000 0.09502 0.09473 1.15742 D31 -0.91573 0.00063 0.00000 0.07779 0.07785 -0.83789 D32 1.23975 0.00147 0.00000 0.09018 0.08883 1.32858 D33 -0.93996 0.00003 0.00000 0.09089 0.09077 -0.84920 D34 -2.91839 0.00082 0.00000 0.07365 0.07389 -2.84450 D35 -0.05134 -0.00041 0.00000 -0.10858 -0.10902 -0.16036 D36 1.83228 -0.00404 0.00000 -0.14451 -0.14576 1.68652 D37 -1.90241 0.00545 0.00000 -0.04449 -0.04464 -1.94705 D38 -1.93003 0.00425 0.00000 -0.06882 -0.06835 -1.99838 D39 -0.04641 0.00061 0.00000 -0.10475 -0.10509 -0.15150 D40 2.50208 0.01011 0.00000 -0.00473 -0.00397 2.49812 D41 1.82273 -0.00603 0.00000 -0.13153 -0.13151 1.69123 D42 -2.57683 -0.00967 0.00000 -0.16745 -0.16824 -2.74507 D43 -0.02834 -0.00017 0.00000 -0.06743 -0.06712 -0.09546 Item Value Threshold Converged? Maximum Force 0.019347 0.000450 NO RMS Force 0.006255 0.000300 NO Maximum Displacement 0.267203 0.001800 NO RMS Displacement 0.074797 0.001200 NO Predicted change in Energy=-2.603106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.601252 0.875177 1.439590 2 6 0 -0.238991 0.659587 1.518244 3 6 0 -1.291069 3.277921 1.536923 4 6 0 -2.115539 2.183331 1.409084 5 1 0 -2.281806 0.078571 1.774904 6 1 0 -3.182407 2.306022 1.655090 7 6 0 0.328232 1.609935 -0.293959 8 1 0 1.371498 1.283816 -0.171308 9 1 0 -0.268076 0.923974 -0.918111 10 6 0 -0.015074 2.934886 -0.273678 11 1 0 0.709413 3.712494 0.004177 12 1 0 -0.812412 3.283183 -0.948229 13 1 0 -1.672961 4.291093 1.348902 14 1 0 0.173613 -0.348780 1.368749 15 1 0 -0.360684 3.231635 2.132057 16 1 0 0.408507 1.335434 2.077014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.424637 2.821860 0.000000 4 C 1.405947 2.419740 1.376307 0.000000 5 H 1.100078 2.139286 3.357684 2.142775 0.000000 6 H 2.143317 3.375377 2.129721 1.101717 2.405613 7 C 2.695917 2.123437 2.959128 3.033340 3.665729 8 H 3.405763 2.416180 3.739488 3.932708 4.311263 9 H 2.708966 2.450832 3.551729 3.227218 3.467297 10 C 3.113463 2.904843 2.241453 2.794365 4.182499 11 H 3.930643 3.537247 2.557360 3.506060 5.028744 12 H 3.481730 3.646308 2.530834 2.909422 4.454673 13 H 3.417872 3.908041 1.098959 2.154567 4.277559 14 H 2.157137 1.099725 3.914913 3.413713 2.525208 15 H 2.751620 2.647075 1.105415 2.168213 3.709458 16 H 2.158073 1.090068 2.636952 2.745154 2.984755 6 7 8 9 10 6 H 0.000000 7 C 4.075280 0.000000 8 H 5.011854 1.099910 0.000000 9 H 4.126105 1.102585 1.837227 0.000000 10 C 3.761331 1.368855 2.158493 2.126751 0.000000 11 H 4.455327 2.157530 2.523416 3.095471 1.098526 12 H 3.653627 2.128121 3.061134 2.421379 1.100945 13 H 2.512506 3.727247 4.541309 4.295410 2.687128 14 H 4.288687 2.573921 2.544027 2.654190 3.676362 15 H 3.007720 2.998344 3.478497 3.825886 2.448483 16 H 3.743625 2.388160 2.446419 3.098038 2.874617 11 12 13 14 15 11 H 0.000000 12 H 1.845898 0.000000 13 H 2.796207 2.652026 0.000000 14 H 4.317764 4.419479 4.993862 0.000000 15 H 2.429858 3.113660 1.859530 3.699661 0.000000 16 H 3.168219 3.799536 3.687626 1.842116 2.047014 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 1.201120 0.770208 -0.326640 2 6 0 0.316406 1.401268 0.526276 3 6 0 0.516107 -1.413054 0.475227 4 6 0 1.266546 -0.633378 -0.375165 5 1 0 2.086643 1.323810 -0.672394 6 1 0 2.171464 -1.075675 -0.821569 7 6 0 -1.490560 0.627522 -0.276952 8 1 0 -2.091945 1.265398 0.387315 9 1 0 -1.319982 1.077041 -1.269187 10 6 0 -1.518896 -0.737442 -0.177785 11 1 0 -2.029400 -1.243203 0.653087 12 1 0 -1.462257 -1.334308 -1.101161 13 1 0 0.446988 -2.499344 0.323872 14 1 0 0.140703 2.483687 0.443258 15 1 0 0.245288 -1.063731 1.488426 16 1 0 0.068154 0.975579 1.498597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4323336 3.6936623 2.3886667 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 141.5195362066 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 -0.002768 0.008745 -0.029087 Ang= -3.50 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) = 0.137690295349 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0064 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 0.001427087 0.011054429 0.033738949 2 6 -0.002029645 -0.008792230 -0.013080909 3 6 0.005823857 0.004636236 -0.014241383 4 6 0.003413687 -0.005512027 0.034956976 5 1 -0.004090714 -0.007781995 -0.021748977 6 1 -0.005873377 0.001770006 -0.020902533 7 6 0.005425524 -0.008989486 -0.009554186 8 1 -0.000023546 0.000520100 0.006570896 9 1 -0.001268772 -0.001776543 0.002492860 10 6 -0.002554555 0.008619177 -0.001965623 11 1 -0.001497118 -0.000756052 0.004931833 12 1 -0.004434595 0.001429822 0.006544081 13 1 -0.000098255 -0.000781464 0.001628965 14 1 -0.001233325 -0.000742615 0.001948270 15 1 0.000613973 -0.000459979 -0.008988220 16 1 0.006399772 0.007562620 -0.002331000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034956976 RMS 0.009883287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012607190 RMS 0.003967055 Search for a saddle point. Step number 10 out of a maximum of 99 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 --- -0.10740 -0.00337 0.00605 0.00812 0.01195 Eigenvalues --- 0.01405 0.01635 0.02322 0.02504 0.02652 Eigenvalues --- 0.03007 0.03086 0.03198 0.03334 0.03445 Eigenvalues --- 0.03560 0.03728 0.04413 0.04696 0.04787 Eigenvalues --- 0.06054 0.06450 0.06780 0.07240 0.07861 Eigenvalues --- 0.09681 0.12273 0.13938 0.16781 0.24531 Eigenvalues --- 0.28966 0.30438 0.30777 0.31439 0.31788 Eigenvalues --- 0.31902 0.32325 0.34049 0.34349 0.42566 Eigenvalues --- 0.45887 0.92601 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.58771 -0.57502 -0.18305 0.17483 -0.17289 D6 R2 D42 D40 R7 1 0.16700 -0.13757 0.13313 -0.12787 0.11109 RFO step: Lambda0=5.195931826D-06 Lambda=-2.65331178D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.07541982 RMS(Int)= 0.00557648 Iteration 2 RMS(Cart)= 0.00663683 RMS(Int)= 0.00197036 Iteration 3 RMS(Cart)= 0.00002192 RMS(Int)= 0.00197026 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00197026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00388 0.00000 0.00426 0.00472 2.61529 R2 2.65686 0.00170 0.00000 -0.02855 -0.02700 2.62985 R3 2.07885 0.00154 0.00000 -0.00315 -0.00315 2.07569 R4 4.01271 -0.00179 0.00000 0.07057 0.07047 4.08319 R5 2.07818 -0.00005 0.00000 -0.00284 -0.00284 2.07534 R6 2.05993 0.00730 0.00000 0.08387 0.08387 2.14380 R7 2.60084 0.00351 0.00000 0.01535 0.01650 2.61734 R8 4.23573 -0.00970 0.00000 -0.22470 -0.22558 4.01015 R9 2.07673 -0.00097 0.00000 -0.00140 -0.00140 2.07534 R10 2.08893 -0.00430 0.00000 0.00637 0.00637 2.09530 R11 2.08194 0.00122 0.00000 -0.00576 -0.00576 2.07619 R12 2.07853 0.00056 0.00000 0.00032 0.00032 2.07885 R13 2.08358 0.00038 0.00000 -0.00060 -0.00060 2.08299 R14 2.58676 0.00822 0.00000 0.01206 0.01040 2.59717 R15 2.07591 -0.00028 0.00000 0.00098 0.00098 2.07689 R16 2.08048 -0.00035 0.00000 -0.00164 -0.00164 2.07884 A1 2.10267 0.00047 0.00000 0.00252 -0.00094 2.10173 A2 2.07109 0.00296 0.00000 0.02156 0.01366 2.08475 A3 2.04214 0.00062 0.00000 0.04761 0.03982 2.08196 A4 1.71629 0.00157 0.00000 -0.01722 -0.01652 1.69977 A5 2.10056 0.00061 0.00000 0.00910 0.00915 2.10971 A6 2.11551 -0.00032 0.00000 -0.01196 -0.01211 2.10340 A7 1.76617 -0.00179 0.00000 0.01310 0.01238 1.77855 A8 1.57211 -0.00197 0.00000 0.00199 0.00205 1.57416 A9 1.99909 0.00048 0.00000 0.00367 0.00367 2.00276 A10 1.71557 0.00240 0.00000 0.06679 0.06745 1.78303 A11 2.10501 0.00087 0.00000 -0.00917 -0.00976 2.09525 A12 2.11870 -0.00007 0.00000 0.00320 0.00387 2.12257 A13 1.77289 -0.00236 0.00000 -0.01753 -0.01764 1.75524 A14 1.52013 -0.00315 0.00000 -0.02989 -0.03044 1.48969 A15 2.00777 0.00015 0.00000 -0.00193 -0.00237 2.00540 A16 2.11630 0.00007 0.00000 0.00376 0.00075 2.11705 A17 2.04092 0.00012 0.00000 0.04221 0.03400 2.07492 A18 2.06098 0.00379 0.00000 0.02558 0.01702 2.07800 A19 1.59630 -0.00124 0.00000 -0.00793 -0.00708 1.58923 A20 1.63103 -0.00089 0.00000 0.01070 0.01205 1.64308 A21 1.93217 -0.00216 0.00000 -0.04190 -0.04518 1.88699 A22 1.97321 0.00054 0.00000 0.02319 0.02286 1.99606 A23 2.12142 0.00133 0.00000 0.00035 -0.00008 2.12134 A24 2.06568 0.00040 0.00000 0.00016 0.00017 2.06586 A25 1.87850 0.00272 0.00000 0.03836 0.03478 1.91328 A26 1.63363 -0.00328 0.00000 -0.02523 -0.02341 1.61022 A27 1.60503 -0.00487 0.00000 -0.06272 -0.06146 1.54358 A28 2.12176 0.00077 0.00000 -0.00401 -0.00396 2.11780 A29 2.07005 0.00139 0.00000 0.01810 0.01904 2.08909 A30 1.99179 0.00018 0.00000 0.00701 0.00529 1.99708 D1 -1.06823 0.00175 0.00000 0.02880 0.02761 -1.04061 D2 -2.95756 0.00266 0.00000 0.02123 0.02054 -2.93702 D3 0.59302 0.00032 0.00000 0.01804 0.01764 0.61065 D4 2.47056 -0.00984 0.00000 -0.18420 -0.18465 2.28591 D5 0.58122 -0.00893 0.00000 -0.19176 -0.19172 0.38949 D6 -2.15138 -0.01126 0.00000 -0.19496 -0.19463 -2.34601 D7 -0.06883 0.00069 0.00000 0.01997 0.01913 -0.04970 D8 -2.82363 -0.01148 0.00000 -0.18979 -0.19204 -3.01567 D9 2.68193 0.01261 0.00000 0.22404 0.22533 2.90726 D10 -0.07287 0.00043 0.00000 0.01428 0.01416 -0.05871 D11 -3.04234 -0.00171 0.00000 0.05495 0.05513 -2.98721 D12 -1.06655 -0.00130 0.00000 0.07819 0.07813 -0.98841 D13 1.06456 -0.00196 0.00000 0.07062 0.07038 1.13494 D14 -0.88962 -0.00108 0.00000 0.06290 0.06304 -0.82658 D15 1.08617 -0.00067 0.00000 0.08614 0.08604 1.17221 D16 -3.06591 -0.00133 0.00000 0.07857 0.07829 -2.98762 D17 1.11863 -0.00119 0.00000 0.06833 0.06849 1.18712 D18 3.09442 -0.00078 0.00000 0.09156 0.09149 -3.09727 D19 -1.05766 -0.00144 0.00000 0.08399 0.08374 -0.97392 D20 1.06756 -0.00226 0.00000 -0.03241 -0.03239 1.03516 D21 -2.46511 0.00925 0.00000 0.18314 0.18275 -2.28235 D22 2.96612 -0.00320 0.00000 -0.01192 -0.01176 2.95435 D23 -0.56654 0.00831 0.00000 0.20363 0.20338 -0.36316 D24 -0.53225 0.00000 0.00000 -0.03864 -0.03870 -0.57095 D25 2.21827 0.01151 0.00000 0.17691 0.17644 2.39472 D26 -0.78871 0.00153 0.00000 0.11812 0.11771 -0.67100 D27 -2.96648 0.00130 0.00000 0.12195 0.12220 -2.84428 D28 1.32140 0.00175 0.00000 0.12187 0.12108 1.44248 D29 -2.94800 0.00052 0.00000 0.11042 0.11028 -2.83771 D30 1.15742 0.00028 0.00000 0.11425 0.11477 1.27219 D31 -0.83789 0.00073 0.00000 0.11418 0.11365 -0.72423 D32 1.32858 0.00109 0.00000 0.11913 0.11864 1.44721 D33 -0.84920 0.00086 0.00000 0.12296 0.12313 -0.72607 D34 -2.84450 0.00131 0.00000 0.12289 0.12201 -2.72249 D35 -0.16036 -0.00012 0.00000 -0.10869 -0.10898 -0.26934 D36 1.68652 -0.00195 0.00000 -0.11499 -0.11570 1.57082 D37 -1.94705 0.00351 0.00000 -0.06414 -0.06399 -2.01104 D38 -1.99838 0.00234 0.00000 -0.06757 -0.06725 -2.06563 D39 -0.15150 0.00052 0.00000 -0.07386 -0.07397 -0.22547 D40 2.49812 0.00598 0.00000 -0.02301 -0.02226 2.47586 D41 1.69123 -0.00248 0.00000 -0.12321 -0.12365 1.56758 D42 -2.74507 -0.00430 0.00000 -0.12951 -0.13037 -2.87544 D43 -0.09546 0.00115 0.00000 -0.07866 -0.07866 -0.17412 Item Value Threshold Converged? Maximum Force 0.012607 0.000450 NO RMS Force 0.003967 0.000300 NO Maximum Displacement 0.258566 0.001800 NO RMS Displacement 0.077508 0.001200 NO Predicted change in Energy=-1.843136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581606 0.866290 1.513867 2 6 0 -0.214141 0.658613 1.561195 3 6 0 -1.266142 3.265585 1.474574 4 6 0 -2.096202 2.157311 1.441991 5 1 0 -2.262386 0.026546 1.708465 6 1 0 -3.182136 2.301224 1.526324 7 6 0 0.275878 1.604850 -0.318503 8 1 0 1.311657 1.239624 -0.255645 9 1 0 -0.397761 0.962537 -0.908962 10 6 0 -0.022459 2.942379 -0.214217 11 1 0 0.722439 3.668216 0.141004 12 1 0 -0.814954 3.374620 -0.842937 13 1 0 -1.667990 4.260665 1.241289 14 1 0 0.208377 -0.346025 1.426001 15 1 0 -0.322255 3.267908 2.056361 16 1 0 0.460672 1.387934 2.108642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383954 0.000000 3 C 2.420264 2.812563 0.000000 4 C 1.391657 2.408830 1.385038 0.000000 5 H 1.098409 2.148605 3.396849 2.153785 0.000000 6 H 2.149625 3.392401 2.145624 1.098670 2.460342 7 C 2.711696 2.160729 2.889809 3.005215 3.611430 8 H 3.411966 2.442650 3.707185 3.916327 4.254770 9 H 2.698305 2.495549 3.426275 3.136745 3.347212 10 C 3.118871 2.899038 2.122080 2.767628 4.149224 11 H 3.878680 3.457143 2.427957 3.452555 4.962648 12 H 3.526187 3.676619 2.363539 2.888656 4.451328 13 H 3.406397 3.897537 1.098220 2.155863 4.301084 14 H 2.163671 1.098225 3.901320 3.402652 2.514611 15 H 2.765508 2.658063 1.108785 2.181230 3.793623 16 H 2.190153 1.134451 2.628594 2.752085 3.070597 6 7 8 9 10 6 H 0.000000 7 C 3.980727 0.000000 8 H 4.949402 1.100081 0.000000 9 H 3.933884 1.102269 1.850867 0.000000 10 C 3.663894 1.374361 2.163552 2.131502 0.000000 11 H 4.362739 2.160566 2.530329 3.110945 1.099042 12 H 3.516977 2.144070 3.070113 2.448787 1.100077 13 H 2.492647 3.642105 4.499533 4.136993 2.562059 14 H 4.302741 2.617969 2.561140 2.744410 3.682011 15 H 3.065019 2.960322 3.482668 3.756804 2.313303 16 H 3.800428 2.443815 2.517145 3.166039 2.836440 11 12 13 14 15 11 H 0.000000 12 H 1.848761 0.000000 13 H 2.697364 2.420071 0.000000 14 H 4.246129 4.476437 4.977597 0.000000 15 H 2.218158 2.942800 1.860352 3.706675 0.000000 16 H 3.023212 3.779678 3.679143 1.880496 2.037158 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 1.347516 0.548795 -0.281407 2 6 0 0.561208 1.335779 0.541823 3 6 0 0.200278 -1.452085 0.452076 4 6 0 1.145708 -0.826737 -0.343810 5 1 0 2.240804 0.982667 -0.750763 6 1 0 1.857619 -1.442392 -0.910579 7 6 0 -1.346138 0.853133 -0.351391 8 1 0 -1.844836 1.632890 0.243132 9 1 0 -1.044581 1.174707 -1.361663 10 6 0 -1.592596 -0.481925 -0.137511 11 1 0 -2.126059 -0.828329 0.758768 12 1 0 -1.647798 -1.169982 -0.994074 13 1 0 -0.067814 -2.500805 0.266602 14 1 0 0.579189 2.430783 0.459718 15 1 0 -0.040049 -1.081632 1.469136 16 1 0 0.197667 0.940331 1.541041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4589491 3.7569153 2.4259708 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 141.9101823221 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996105 0.005451 0.005789 0.087812 Ang= 10.12 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) = 0.123859246503 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0058 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 0.005177126 0.001248883 0.021767691 2 6 0.014827185 0.011853855 -0.003526231 3 6 0.006690312 0.000839128 -0.008177712 4 6 -0.000167953 0.005164611 0.022509847 5 1 -0.002616351 -0.003761043 -0.014401376 6 1 -0.003148284 -0.000008653 -0.012630755 7 6 0.001816816 -0.011874989 0.000296844 8 1 -0.001144099 0.000213395 0.005335409 9 1 0.000900910 -0.001255203 0.001452326 10 6 -0.005577951 0.009717186 0.001039846 11 1 0.002176265 -0.000678936 -0.001009391 12 1 -0.001646306 0.000191100 0.000348715 13 1 -0.000829698 0.000402171 0.002216891 14 1 -0.000847270 0.000752246 0.001560193 15 1 -0.004763786 -0.000735749 -0.002017059 16 1 -0.010846917 -0.012068002 -0.014765238 ------------------------------------------------------------------- Cartesian Forces: Max 0.022509847 RMS 0.007570606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021335661 RMS 0.003569107 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10720 -0.00430 0.00693 0.00814 0.01103 Eigenvalues --- 0.01479 0.01637 0.02293 0.02554 0.02595 Eigenvalues --- 0.02987 0.03067 0.03217 0.03292 0.03514 Eigenvalues --- 0.03632 0.03845 0.04391 0.04713 0.04885 Eigenvalues --- 0.05751 0.06023 0.06787 0.06906 0.07837 Eigenvalues --- 0.09463 0.12244 0.13828 0.17558 0.25104 Eigenvalues --- 0.28759 0.30440 0.30775 0.31439 0.31790 Eigenvalues --- 0.31915 0.32329 0.34049 0.34354 0.42499 Eigenvalues --- 0.45819 0.92507 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.59784 -0.56823 -0.18372 0.17335 -0.16830 D6 R2 D40 D42 R7 1 0.16073 -0.13925 -0.13031 0.12837 0.11469 RFO step: Lambda0=1.081701499D-04 Lambda=-1.70316972D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.09345559 RMS(Int)= 0.00903969 Iteration 2 RMS(Cart)= 0.00783782 RMS(Int)= 0.00244438 Iteration 3 RMS(Cart)= 0.00008215 RMS(Int)= 0.00244265 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00244265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61529 0.00110 0.00000 0.01708 0.01688 2.63217 R2 2.62985 0.00701 0.00000 0.03384 0.03458 2.66443 R3 2.07569 0.00195 0.00000 -0.00523 -0.00523 2.07047 R4 4.08319 -0.00934 0.00000 -0.17321 -0.17370 3.90949 R5 2.07534 -0.00121 0.00000 0.00272 0.00272 2.07806 R6 2.14380 -0.02134 0.00000 -0.13108 -0.13108 2.01272 R7 2.61734 0.00064 0.00000 0.01127 0.01222 2.62957 R8 4.01015 -0.00038 0.00000 0.09092 0.09098 4.10113 R9 2.07534 0.00020 0.00000 0.00612 0.00612 2.08146 R10 2.09530 -0.00512 0.00000 -0.05077 -0.05077 2.04453 R11 2.07619 0.00214 0.00000 -0.00260 -0.00260 2.07359 R12 2.07885 -0.00084 0.00000 0.00021 0.00021 2.07906 R13 2.08299 -0.00060 0.00000 -0.00046 -0.00046 2.08253 R14 2.59717 0.00929 0.00000 0.01613 0.01524 2.61241 R15 2.07689 0.00070 0.00000 0.00597 0.00597 2.08286 R16 2.07884 0.00106 0.00000 0.00330 0.00330 2.08215 A1 2.10173 0.00114 0.00000 -0.00495 -0.00730 2.09443 A2 2.08475 0.00120 0.00000 0.01671 0.00672 2.09146 A3 2.08196 -0.00112 0.00000 0.02461 0.01450 2.09646 A4 1.69977 0.00021 0.00000 -0.02683 -0.02614 1.67363 A5 2.10971 0.00097 0.00000 -0.02085 -0.02208 2.08763 A6 2.10340 -0.00013 0.00000 0.02677 0.02793 2.13133 A7 1.77855 -0.00118 0.00000 0.00091 0.00117 1.77972 A8 1.57416 -0.00113 0.00000 0.04428 0.04288 1.61704 A9 2.00276 -0.00007 0.00000 -0.01082 -0.01090 1.99186 A10 1.78303 -0.00082 0.00000 -0.03517 -0.03413 1.74889 A11 2.09525 0.00046 0.00000 -0.02743 -0.02932 2.06593 A12 2.12257 -0.00111 0.00000 0.01107 0.01272 2.13529 A13 1.75524 0.00039 0.00000 0.03696 0.03670 1.79194 A14 1.48969 0.00202 0.00000 0.08310 0.08187 1.57156 A15 2.00540 0.00008 0.00000 -0.01188 -0.01489 1.99051 A16 2.11705 0.00049 0.00000 0.00690 0.00684 2.12389 A17 2.07492 -0.00027 0.00000 0.00672 -0.00321 2.07171 A18 2.07800 0.00087 0.00000 0.01886 0.00890 2.08690 A19 1.58923 -0.00299 0.00000 -0.04913 -0.04732 1.54190 A20 1.64308 -0.00170 0.00000 0.01131 0.01346 1.65654 A21 1.88699 0.00218 0.00000 0.02310 0.01803 1.90501 A22 1.99606 0.00020 0.00000 0.00799 0.00773 2.00379 A23 2.12134 0.00078 0.00000 -0.00368 -0.00409 2.11725 A24 2.06586 0.00010 0.00000 0.00235 0.00344 2.06930 A25 1.91328 -0.00068 0.00000 -0.03104 -0.03327 1.88001 A26 1.61022 0.00133 0.00000 0.05073 0.05211 1.66234 A27 1.54358 -0.00020 0.00000 -0.01186 -0.01131 1.53227 A28 2.11780 -0.00097 0.00000 -0.02274 -0.02368 2.09411 A29 2.08909 0.00028 0.00000 0.01056 0.01187 2.10097 A30 1.99708 0.00057 0.00000 0.01084 0.01073 2.00781 D1 -1.04061 0.00074 0.00000 -0.02699 -0.02508 -1.06569 D2 -2.93702 0.00170 0.00000 -0.00293 -0.00258 -2.93960 D3 0.61065 -0.00048 0.00000 0.01362 0.01438 0.62504 D4 2.28591 -0.00673 0.00000 -0.25544 -0.25372 2.03219 D5 0.38949 -0.00577 0.00000 -0.23138 -0.23121 0.15828 D6 -2.34601 -0.00796 0.00000 -0.21483 -0.21426 -2.56027 D7 -0.04970 -0.00073 0.00000 -0.03470 -0.03491 -0.08461 D8 -3.01567 -0.00795 0.00000 -0.25054 -0.25066 3.01685 D9 2.90726 0.00698 0.00000 0.19256 0.19356 3.10082 D10 -0.05871 -0.00024 0.00000 -0.02328 -0.02219 -0.08091 D11 -2.98721 -0.00134 0.00000 0.10666 0.10730 -2.87991 D12 -0.98841 -0.00149 0.00000 0.11096 0.11146 -0.87696 D13 1.13494 -0.00149 0.00000 0.12501 0.12676 1.26170 D14 -0.82658 -0.00059 0.00000 0.07560 0.07569 -0.75089 D15 1.17221 -0.00074 0.00000 0.07991 0.07985 1.25206 D16 -2.98762 -0.00074 0.00000 0.09395 0.09515 -2.89247 D17 1.18712 -0.00105 0.00000 0.07498 0.07515 1.26227 D18 -3.09727 -0.00121 0.00000 0.07929 0.07931 -3.01796 D19 -0.97392 -0.00121 0.00000 0.09333 0.09461 -0.87931 D20 1.03516 -0.00156 0.00000 -0.01937 -0.02084 1.01432 D21 -2.28235 0.00556 0.00000 0.19565 0.19555 -2.08680 D22 2.95435 -0.00144 0.00000 -0.01014 -0.01114 2.94321 D23 -0.36316 0.00568 0.00000 0.20487 0.20525 -0.15791 D24 -0.57095 -0.00320 0.00000 -0.09961 -0.10067 -0.67163 D25 2.39472 0.00392 0.00000 0.11540 0.11572 2.51044 D26 -0.67100 0.00037 0.00000 0.10063 0.09723 -0.57377 D27 -2.84428 0.00102 0.00000 0.11144 0.10994 -2.73434 D28 1.44248 0.00047 0.00000 0.10157 0.10015 1.54263 D29 -2.83771 0.00002 0.00000 0.12926 0.12828 -2.70943 D30 1.27219 0.00067 0.00000 0.14007 0.14100 1.41319 D31 -0.72423 0.00012 0.00000 0.13020 0.13121 -0.59303 D32 1.44721 -0.00039 0.00000 0.12755 0.12468 1.57189 D33 -0.72607 0.00026 0.00000 0.13835 0.13739 -0.58868 D34 -2.72249 -0.00029 0.00000 0.12849 0.12760 -2.59489 D35 -0.26934 -0.00026 0.00000 -0.13124 -0.13213 -0.40147 D36 1.57082 0.00044 0.00000 -0.10077 -0.10192 1.46890 D37 -2.01104 0.00029 0.00000 -0.10151 -0.10207 -2.11311 D38 -2.06563 0.00162 0.00000 -0.08355 -0.08296 -2.14860 D39 -0.22547 0.00233 0.00000 -0.05308 -0.05276 -0.27823 D40 2.47586 0.00218 0.00000 -0.05382 -0.05290 2.42295 D41 1.56758 -0.00090 0.00000 -0.10112 -0.10169 1.46589 D42 -2.87544 -0.00020 0.00000 -0.07065 -0.07149 -2.94693 D43 -0.17412 -0.00035 0.00000 -0.07140 -0.07163 -0.24575 Item Value Threshold Converged? Maximum Force 0.021336 0.000450 NO RMS Force 0.003569 0.000300 NO Maximum Displacement 0.338415 0.001800 NO RMS Displacement 0.096702 0.001200 NO Predicted change in Energy=-1.341088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524156 0.872084 1.555167 2 6 0 -0.141307 0.705379 1.563188 3 6 0 -1.279667 3.306002 1.512093 4 6 0 -2.077800 2.166602 1.479823 5 1 0 -2.179089 -0.006198 1.566005 6 1 0 -3.163170 2.269094 1.355235 7 6 0 0.186543 1.561257 -0.291528 8 1 0 1.194366 1.120105 -0.281502 9 1 0 -0.576843 0.958682 -0.809800 10 6 0 -0.000385 2.927909 -0.199738 11 1 0 0.822937 3.574559 0.144985 12 1 0 -0.757918 3.429750 -0.822890 13 1 0 -1.739822 4.274611 1.260566 14 1 0 0.285693 -0.299144 1.429529 15 1 0 -0.407573 3.383993 2.147642 16 1 0 0.509181 1.393591 2.050672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392885 0.000000 3 C 2.446546 2.839316 0.000000 4 C 1.409956 2.427371 1.391507 0.000000 5 H 1.095643 2.158450 3.432570 2.176867 0.000000 6 H 2.162863 3.408828 2.155776 1.097294 2.487929 7 C 2.609930 2.068812 2.906365 2.937921 3.391690 8 H 3.290172 2.314930 3.757123 3.860634 4.007748 9 H 2.549111 2.425886 3.375657 2.992376 3.023679 10 C 3.102900 2.840317 2.170226 2.777799 4.058766 11 H 3.847185 3.342643 2.522311 3.489758 4.883982 12 H 3.575463 3.673659 2.395764 2.939408 4.419535 13 H 3.422059 3.922530 1.101459 2.146160 4.314113 14 H 2.159424 1.099664 3.931189 3.415924 2.485879 15 H 2.812023 2.754534 1.081921 2.172023 3.869104 16 H 2.156840 1.065088 2.673455 2.759690 3.069383 6 7 8 9 10 6 H 0.000000 7 C 3.799137 0.000000 8 H 4.794498 1.100192 0.000000 9 H 3.618514 1.102026 1.855354 0.000000 10 C 3.585414 1.382427 2.168472 2.140638 0.000000 11 H 4.365547 2.156137 2.518769 3.116699 1.102202 12 H 3.446243 2.160004 3.072292 2.477728 1.101826 13 H 2.461093 3.671807 4.575843 4.078519 2.640404 14 H 4.300700 2.536328 2.401579 2.709370 3.626323 15 H 3.076398 3.102400 3.686752 3.828478 2.425697 16 H 3.838789 2.370254 2.446080 3.090452 2.770944 11 12 13 14 15 11 H 0.000000 12 H 1.859262 0.000000 13 H 2.881376 2.453307 0.000000 14 H 4.116341 4.479639 5.005046 0.000000 15 H 2.358200 2.991471 1.831664 3.815993 0.000000 16 H 2.913195 3.742839 3.739326 1.816898 2.193522 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 1.272342 0.684430 -0.241368 2 6 0 0.380713 1.361617 0.587213 3 6 0 0.348750 -1.474044 0.446787 4 6 0 1.214353 -0.720845 -0.340433 5 1 0 1.990500 1.249051 -0.846253 6 1 0 1.844015 -1.222993 -1.085703 7 6 0 -1.332494 0.742754 -0.393557 8 1 0 -1.883982 1.531958 0.138837 9 1 0 -0.974216 1.025227 -1.396705 10 6 0 -1.552024 -0.594954 -0.122545 11 1 0 -2.079878 -0.890946 0.798654 12 1 0 -1.597611 -1.329410 -0.942616 13 1 0 0.207061 -2.537727 0.198366 14 1 0 0.299792 2.456177 0.519012 15 1 0 0.150814 -1.233095 1.482797 16 1 0 0.053668 0.958008 1.517026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3554899 3.8731800 2.4683147 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 142.1808051980 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999004 -0.005402 0.002602 -0.044221 Ang= -5.12 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) = 0.118073319793 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.001345614 0.021951201 0.010020438 2 6 -0.018777899 -0.013329458 -0.018621249 3 6 -0.010715985 -0.006402022 -0.014957124 4 6 0.012084223 -0.013139082 0.010982168 5 1 -0.002323332 -0.000884382 -0.006114958 6 1 -0.001517895 -0.000368797 -0.004890431 7 6 0.001863603 -0.008420254 0.001827101 8 1 0.001367093 0.001493169 0.000343149 9 1 0.001703863 -0.000121216 -0.002660985 10 6 -0.006338906 0.008221409 0.007394681 11 1 -0.001970438 -0.001146137 -0.000497476 12 1 -0.000134574 -0.001135506 0.002574571 13 1 0.001003339 -0.000429597 -0.000734831 14 1 -0.001229815 -0.002028506 0.000917771 15 1 0.011717553 -0.002399120 0.003616402 16 1 0.014614784 0.018138298 0.010800773 ------------------------------------------------------------------- Cartesian Forces: Max 0.021951201 RMS 0.008467079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025589394 RMS 0.004291368 Search for a saddle point. Step number 12 out of a maximum of 99 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 --- -0.10663 -0.00224 0.00675 0.00771 0.00863 Eigenvalues --- 0.01470 0.01621 0.02367 0.02489 0.02534 Eigenvalues --- 0.02923 0.03085 0.03183 0.03272 0.03495 Eigenvalues --- 0.03635 0.03798 0.03824 0.04695 0.04787 Eigenvalues --- 0.05191 0.05792 0.06758 0.06822 0.07828 Eigenvalues --- 0.09325 0.12212 0.13827 0.19471 0.25801 Eigenvalues --- 0.28865 0.30439 0.30760 0.31439 0.31788 Eigenvalues --- 0.31936 0.32372 0.34046 0.34375 0.42420 Eigenvalues --- 0.45868 0.92382 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 -0.58893 -0.57912 -0.19198 0.17488 -0.16166 D6 R2 D40 D42 R7 1 0.14744 -0.13710 -0.13684 0.12187 0.11856 RFO step: Lambda0=6.080856767D-04 Lambda=-1.34924381D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.07955240 RMS(Int)= 0.00905796 Iteration 2 RMS(Cart)= 0.00806893 RMS(Int)= 0.00191922 Iteration 3 RMS(Cart)= 0.00006000 RMS(Int)= 0.00191814 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00191814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 -0.00273 0.00000 -0.01962 -0.01732 2.61485 R2 2.66443 -0.02031 0.00000 -0.07646 -0.07480 2.58963 R3 2.07047 0.00204 0.00000 0.01247 0.01247 2.08294 R4 3.90949 -0.00266 0.00000 -0.03156 -0.03144 3.87805 R5 2.07806 0.00126 0.00000 -0.00189 -0.00189 2.07618 R6 2.01272 0.02559 0.00000 0.15485 0.15485 2.16758 R7 2.62957 -0.00702 0.00000 -0.04336 -0.04396 2.58560 R8 4.10113 -0.01022 0.00000 0.03574 0.03414 4.13528 R9 2.08146 -0.00063 0.00000 -0.00683 -0.00683 2.07462 R10 2.04453 0.01140 0.00000 0.11651 0.11651 2.16104 R11 2.07359 0.00202 0.00000 0.01298 0.01298 2.08657 R12 2.07906 0.00066 0.00000 0.00336 0.00336 2.08242 R13 2.08253 0.00014 0.00000 0.00007 0.00007 2.08259 R14 2.61241 0.00282 0.00000 0.00841 0.00740 2.61981 R15 2.08286 -0.00230 0.00000 -0.00543 -0.00543 2.07743 R16 2.08215 -0.00188 0.00000 -0.00854 -0.00854 2.07361 A1 2.09443 0.00079 0.00000 0.00438 0.00364 2.09807 A2 2.09146 0.00109 0.00000 -0.00990 -0.01762 2.07384 A3 2.09646 -0.00195 0.00000 -0.00179 -0.00942 2.08705 A4 1.67363 0.00407 0.00000 0.03445 0.03384 1.70747 A5 2.08763 0.00025 0.00000 0.02272 0.02104 2.10867 A6 2.13133 -0.00231 0.00000 -0.04124 -0.03997 2.09136 A7 1.77972 -0.00196 0.00000 0.01531 0.01450 1.79423 A8 1.61704 -0.00071 0.00000 -0.02803 -0.02733 1.58971 A9 1.99186 0.00134 0.00000 0.00780 0.00784 1.99970 A10 1.74889 0.00515 0.00000 0.02559 0.02514 1.77403 A11 2.06593 0.00049 0.00000 0.02845 0.02884 2.09477 A12 2.13529 -0.00126 0.00000 -0.01172 -0.01234 2.12294 A13 1.79194 -0.00327 0.00000 -0.03138 -0.03100 1.76093 A14 1.57156 -0.00366 0.00000 -0.06588 -0.06648 1.50508 A15 1.99051 0.00136 0.00000 0.01291 0.01081 2.00132 A16 2.12389 -0.00103 0.00000 -0.02114 -0.02426 2.09963 A17 2.07171 0.00010 0.00000 0.02617 0.01990 2.09160 A18 2.08690 0.00086 0.00000 -0.01134 -0.01663 2.07027 A19 1.54190 0.00367 0.00000 0.03121 0.03141 1.57332 A20 1.65654 0.00325 0.00000 0.09472 0.09374 1.75028 A21 1.90501 -0.00653 0.00000 -0.09593 -0.09805 1.80697 A22 2.00379 -0.00013 0.00000 0.01712 0.01419 2.01798 A23 2.11725 0.00020 0.00000 -0.02116 -0.02217 2.09508 A24 2.06930 -0.00003 0.00000 -0.00460 -0.00079 2.06850 A25 1.88001 0.00016 0.00000 0.02083 0.01798 1.89799 A26 1.66234 -0.00104 0.00000 -0.02339 -0.02370 1.63864 A27 1.53227 -0.00014 0.00000 -0.02736 -0.02482 1.50745 A28 2.09411 0.00044 0.00000 -0.01701 -0.01618 2.07794 A29 2.10097 -0.00008 0.00000 0.02720 0.02687 2.12784 A30 2.00781 0.00005 0.00000 0.00227 0.00155 2.00936 D1 -1.06569 -0.00119 0.00000 -0.02496 -0.02517 -1.09086 D2 -2.93960 -0.00149 0.00000 -0.07123 -0.07161 -3.01121 D3 0.62504 0.00018 0.00000 -0.04363 -0.04408 0.58096 D4 2.03219 -0.00322 0.00000 -0.21739 -0.21711 1.81508 D5 0.15828 -0.00353 0.00000 -0.26366 -0.26355 -0.10527 D6 -2.56027 -0.00186 0.00000 -0.23606 -0.23602 -2.79629 D7 -0.08461 0.00016 0.00000 -0.03149 -0.03165 -0.11626 D8 3.01685 -0.00180 0.00000 -0.21497 -0.21680 2.80005 D9 3.10082 0.00213 0.00000 0.16170 0.16195 -3.02042 D10 -0.08091 0.00017 0.00000 -0.02179 -0.02320 -0.10411 D11 -2.87991 -0.00207 0.00000 0.05020 0.05011 -2.82979 D12 -0.87696 -0.00187 0.00000 0.07066 0.07350 -0.80346 D13 1.26170 -0.00250 0.00000 0.07875 0.07932 1.34101 D14 -0.75089 -0.00103 0.00000 0.08886 0.08817 -0.66272 D15 1.25206 -0.00083 0.00000 0.10932 0.11155 1.36361 D16 -2.89247 -0.00146 0.00000 0.11741 0.11737 -2.77510 D17 1.26227 -0.00012 0.00000 0.09206 0.09124 1.35351 D18 -3.01796 0.00008 0.00000 0.11251 0.11462 -2.90334 D19 -0.87931 -0.00055 0.00000 0.12060 0.12044 -0.75887 D20 1.01432 -0.00001 0.00000 -0.03219 -0.03221 0.98211 D21 -2.08680 0.00198 0.00000 0.15201 0.14988 -1.93692 D22 2.94321 -0.00044 0.00000 -0.04225 -0.04132 2.90190 D23 -0.15791 0.00156 0.00000 0.14196 0.14078 -0.01713 D24 -0.67163 0.00135 0.00000 0.03370 0.03472 -0.63691 D25 2.51044 0.00335 0.00000 0.21791 0.21681 2.72725 D26 -0.57377 0.00109 0.00000 0.10445 0.10505 -0.46872 D27 -2.73434 0.00101 0.00000 0.12681 0.12778 -2.60655 D28 1.54263 0.00098 0.00000 0.12681 0.12738 1.67001 D29 -2.70943 -0.00024 0.00000 0.07502 0.07568 -2.63375 D30 1.41319 -0.00031 0.00000 0.09737 0.09841 1.51160 D31 -0.59303 -0.00035 0.00000 0.09737 0.09800 -0.49503 D32 1.57189 -0.00039 0.00000 0.08131 0.08071 1.65260 D33 -0.58868 -0.00046 0.00000 0.10367 0.10344 -0.48523 D34 -2.59489 -0.00050 0.00000 0.10367 0.10304 -2.49186 D35 -0.40147 0.00132 0.00000 -0.10151 -0.09800 -0.49948 D36 1.46890 0.00035 0.00000 -0.12513 -0.12370 1.34520 D37 -2.11311 0.00143 0.00000 -0.09221 -0.09018 -2.20329 D38 -2.14860 0.00105 0.00000 -0.06582 -0.06432 -2.21291 D39 -0.27823 0.00007 0.00000 -0.08944 -0.09001 -0.36824 D40 2.42295 0.00115 0.00000 -0.05652 -0.05650 2.36645 D41 1.46589 0.00098 0.00000 -0.04979 -0.04794 1.41795 D42 -2.94693 0.00001 0.00000 -0.07341 -0.07363 -3.02056 D43 -0.24575 0.00109 0.00000 -0.04049 -0.04012 -0.28587 Item Value Threshold Converged? Maximum Force 0.025589 0.000450 NO RMS Force 0.004291 0.000300 NO Maximum Displacement 0.375656 0.001800 NO RMS Displacement 0.083799 0.001200 NO Predicted change in Energy=-9.382343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515909 0.903809 1.616013 2 6 0 -0.139572 0.772698 1.559533 3 6 0 -1.317105 3.269215 1.530483 4 6 0 -2.094491 2.143270 1.532899 5 1 0 -2.140654 0.002948 1.501640 6 1 0 -3.159150 2.235087 1.254961 7 6 0 0.134548 1.515015 -0.333943 8 1 0 1.133836 1.052223 -0.373717 9 1 0 -0.661664 0.976904 -0.873405 10 6 0 0.010662 2.885577 -0.166129 11 1 0 0.849714 3.448444 0.267113 12 1 0 -0.692338 3.481730 -0.761503 13 1 0 -1.750499 4.235300 1.240473 14 1 0 0.329476 -0.219168 1.502427 15 1 0 -0.366065 3.342847 2.161249 16 1 0 0.530203 1.592380 2.001355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383721 0.000000 3 C 2.375285 2.760439 0.000000 4 C 1.370375 2.387652 1.368243 0.000000 5 H 1.102243 2.144806 3.368614 2.141047 0.000000 6 H 2.145437 3.368857 2.130367 1.104164 2.465893 7 C 2.626768 2.052176 2.942889 2.974629 3.291239 8 H 3.316957 2.331772 3.814202 3.904825 3.916660 9 H 2.632922 2.496691 3.385700 3.033760 2.962573 10 C 3.071458 2.732168 2.188295 2.805242 3.964740 11 H 3.727046 3.131877 2.514623 3.460352 4.726288 12 H 3.602295 3.609933 2.385099 3.003629 4.395607 13 H 3.360788 3.832297 1.097842 2.140195 4.258313 14 H 2.163198 1.098665 3.857568 3.384916 2.480097 15 H 2.751059 2.649345 1.143575 2.195738 3.839163 16 H 2.192986 1.147033 2.538906 2.722489 3.147933 6 7 8 9 10 6 H 0.000000 7 C 3.727139 0.000000 8 H 4.741465 1.101968 0.000000 9 H 3.514314 1.102060 1.865256 0.000000 10 C 3.534168 1.386344 2.160046 2.143664 0.000000 11 H 4.303379 2.147295 2.496650 3.113447 1.099330 12 H 3.421317 2.175894 3.063951 2.507512 1.097305 13 H 2.446500 3.664988 4.588788 4.033756 2.627160 14 H 4.272601 2.533307 2.404859 2.838578 3.539092 15 H 3.138442 3.133299 3.731316 3.859299 2.401606 16 H 3.818573 2.369840 2.509404 3.172318 2.576872 11 12 13 14 15 11 H 0.000000 12 H 1.853937 0.000000 13 H 2.885772 2.386521 0.000000 14 H 3.904872 4.457144 4.923130 0.000000 15 H 2.253225 2.944185 1.887051 3.688601 0.000000 16 H 2.560207 3.563374 3.572894 1.889690 1.973068 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 1.081358 0.946909 -0.198374 2 6 0 0.026304 1.338958 0.606511 3 6 0 0.728634 -1.323069 0.405586 4 6 0 1.379952 -0.382492 -0.344873 5 1 0 1.527327 1.683737 -0.886223 6 1 0 1.983181 -0.718391 -1.206537 7 6 0 -1.481298 0.424904 -0.443760 8 1 0 -2.223534 1.066853 0.057560 9 1 0 -1.212385 0.719951 -1.470974 10 6 0 -1.363198 -0.909260 -0.085977 11 1 0 -1.736097 -1.233749 0.895950 12 1 0 -1.271736 -1.705079 -0.835899 13 1 0 0.798761 -2.385168 0.136729 14 1 0 -0.299206 2.387865 0.636558 15 1 0 0.433961 -1.124337 1.492526 16 1 0 -0.230785 0.732621 1.545630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5292809 3.8263275 2.5237402 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 142.7194282156 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992554 -0.006248 -0.002014 -0.121625 Ang= -13.99 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) = 0.120692615530 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0056 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 0.004663878 -0.030584487 -0.001325275 2 6 0.022931438 0.014131804 0.006109278 3 6 0.033087530 0.022856022 0.007895003 4 6 -0.019893344 0.014684655 -0.005193437 5 1 -0.000944201 -0.000410835 0.001777617 6 1 -0.001005078 -0.001746478 0.003059748 7 6 0.000558623 0.000911623 0.004015300 8 1 -0.000797126 -0.000554999 0.001669004 9 1 0.002153586 -0.001071683 -0.000001957 10 6 -0.004169466 0.003323650 0.003659870 11 1 0.000522549 0.001017507 -0.001603564 12 1 -0.002200605 -0.001507673 0.000806217 13 1 0.001312035 0.000895573 0.001272258 14 1 -0.000642939 0.000738327 0.000207298 15 1 -0.022271045 -0.000867478 -0.014162920 16 1 -0.013305835 -0.021815528 -0.008184441 ------------------------------------------------------------------- Cartesian Forces: Max 0.033087530 RMS 0.010762587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033724773 RMS 0.006295571 Search for a saddle point. Step number 13 out of a maximum of 99 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 --- -0.10599 -0.01010 0.00673 0.00797 0.01215 Eigenvalues --- 0.01420 0.01610 0.02262 0.02337 0.02389 Eigenvalues --- 0.02751 0.03056 0.03099 0.03218 0.03374 Eigenvalues --- 0.03557 0.03601 0.03811 0.04500 0.04667 Eigenvalues --- 0.04854 0.05701 0.06765 0.06802 0.07773 Eigenvalues --- 0.09208 0.12096 0.13853 0.21914 0.26078 Eigenvalues --- 0.30095 0.30429 0.30812 0.31438 0.31786 Eigenvalues --- 0.31952 0.32727 0.34067 0.34406 0.42466 Eigenvalues --- 0.47015 0.92218 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.58730 0.58178 0.19120 -0.17045 0.15874 R2 D6 D40 D42 R7 1 0.14276 -0.13968 0.13807 -0.11981 -0.11708 RFO step: Lambda0=1.855493423D-04 Lambda=-1.32788910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.07033604 RMS(Int)= 0.00247359 Iteration 2 RMS(Cart)= 0.00284177 RMS(Int)= 0.00070626 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00070625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61485 0.00709 0.00000 -0.00133 -0.00148 2.61337 R2 2.58963 0.03372 0.00000 0.12974 0.12987 2.71950 R3 2.08294 0.00069 0.00000 0.00022 0.00022 2.08315 R4 3.87805 -0.00144 0.00000 0.05311 0.05317 3.93122 R5 2.07618 -0.00095 0.00000 -0.00038 -0.00038 2.07580 R6 2.16758 -0.02651 0.00000 -0.10350 -0.10350 2.06408 R7 2.58560 0.02150 0.00000 0.03906 0.03934 2.62494 R8 4.13528 -0.00444 0.00000 -0.06738 -0.06745 4.06783 R9 2.07462 -0.00007 0.00000 -0.00138 -0.00138 2.07324 R10 2.16104 -0.02639 0.00000 -0.13058 -0.13058 2.03046 R11 2.08657 0.00005 0.00000 -0.00138 -0.00138 2.08519 R12 2.08242 -0.00055 0.00000 0.00052 0.00052 2.08294 R13 2.08259 -0.00103 0.00000 -0.00135 -0.00135 2.08124 R14 2.61981 0.00657 0.00000 -0.00232 -0.00256 2.61725 R15 2.07743 0.00029 0.00000 -0.00025 -0.00025 2.07718 R16 2.07361 0.00015 0.00000 -0.00212 -0.00212 2.07148 A1 2.09807 -0.00227 0.00000 -0.02076 -0.02152 2.07655 A2 2.07384 0.00238 0.00000 0.07386 0.07336 2.14720 A3 2.08705 -0.00021 0.00000 -0.06384 -0.06372 2.02333 A4 1.70747 -0.00412 0.00000 -0.07478 -0.07411 1.63336 A5 2.10867 0.00081 0.00000 0.01337 0.01471 2.12338 A6 2.09136 0.00055 0.00000 0.00399 0.00379 2.09515 A7 1.79423 0.00411 0.00000 0.06293 0.06323 1.85746 A8 1.58971 0.00037 0.00000 0.02093 0.02022 1.60993 A9 1.99970 -0.00145 0.00000 -0.01992 -0.02097 1.97873 A10 1.77403 -0.00632 0.00000 -0.02482 -0.02599 1.74804 A11 2.09477 0.00076 0.00000 0.00002 -0.00033 2.09444 A12 2.12294 0.00093 0.00000 0.01319 0.01198 2.13492 A13 1.76093 0.00446 0.00000 0.01531 0.01605 1.77698 A14 1.50508 0.00079 0.00000 -0.04814 -0.04760 1.45747 A15 2.00132 -0.00116 0.00000 0.00918 0.00889 2.01021 A16 2.09963 0.00399 0.00000 0.02408 0.02394 2.12356 A17 2.09160 -0.00409 0.00000 -0.07294 -0.07305 2.01855 A18 2.07027 -0.00005 0.00000 0.03971 0.03908 2.10935 A19 1.57332 -0.00442 0.00000 -0.00664 -0.00601 1.56731 A20 1.75028 -0.00369 0.00000 0.02023 0.02131 1.77159 A21 1.80697 0.00895 0.00000 -0.00458 -0.00657 1.80040 A22 2.01798 0.00000 0.00000 -0.01673 -0.01686 2.00112 A23 2.09508 0.00090 0.00000 0.01611 0.01640 2.11148 A24 2.06850 -0.00147 0.00000 -0.00374 -0.00366 2.06485 A25 1.89799 0.00468 0.00000 0.01081 0.00878 1.90677 A26 1.63864 -0.00110 0.00000 -0.00985 -0.00873 1.62991 A27 1.50745 -0.00284 0.00000 -0.02347 -0.02282 1.48463 A28 2.07794 -0.00055 0.00000 -0.00423 -0.00433 2.07361 A29 2.12784 -0.00033 0.00000 0.00935 0.00966 2.13750 A30 2.00936 0.00050 0.00000 0.00351 0.00320 2.01255 D1 -1.09086 0.00435 0.00000 -0.00982 -0.00824 -1.09910 D2 -3.01121 0.00186 0.00000 -0.04023 -0.03928 -3.05049 D3 0.58096 0.00246 0.00000 -0.02869 -0.02766 0.55330 D4 1.81508 0.00386 0.00000 -0.06972 -0.06991 1.74517 D5 -0.10527 0.00137 0.00000 -0.10012 -0.10095 -0.20622 D6 -2.79629 0.00197 0.00000 -0.08859 -0.08933 -2.88562 D7 -0.11626 0.00221 0.00000 0.02129 0.02231 -0.09395 D8 2.80005 0.00147 0.00000 -0.02052 -0.01835 2.78170 D9 -3.02042 0.00236 0.00000 0.06305 0.06151 -2.95890 D10 -0.10411 0.00161 0.00000 0.02125 0.02085 -0.08326 D11 -2.82979 -0.00043 0.00000 0.11384 0.11391 -2.71589 D12 -0.80346 -0.00166 0.00000 0.09727 0.09734 -0.70612 D13 1.34101 -0.00144 0.00000 0.09965 0.09950 1.44051 D14 -0.66272 0.00025 0.00000 0.12085 0.12019 -0.54253 D15 1.36361 -0.00098 0.00000 0.10428 0.10363 1.46724 D16 -2.77510 -0.00076 0.00000 0.10667 0.10579 -2.66931 D17 1.35351 -0.00063 0.00000 0.11387 0.11422 1.46773 D18 -2.90334 -0.00186 0.00000 0.09730 0.09766 -2.80568 D19 -0.75887 -0.00164 0.00000 0.09969 0.09981 -0.65906 D20 0.98211 -0.00369 0.00000 -0.01728 -0.01837 0.96374 D21 -1.93692 -0.00243 0.00000 0.03838 0.03867 -1.89824 D22 2.90190 -0.00222 0.00000 -0.01553 -0.01661 2.88528 D23 -0.01713 -0.00096 0.00000 0.04013 0.04043 0.02330 D24 -0.63691 -0.00089 0.00000 0.05283 0.05246 -0.58445 D25 2.72725 0.00037 0.00000 0.10849 0.10951 2.83675 D26 -0.46872 -0.00066 0.00000 0.08939 0.08841 -0.38032 D27 -2.60655 -0.00096 0.00000 0.09521 0.09449 -2.51206 D28 1.67001 -0.00138 0.00000 0.09238 0.09162 1.76163 D29 -2.63375 -0.00083 0.00000 0.09280 0.09253 -2.54123 D30 1.51160 -0.00113 0.00000 0.09862 0.09861 1.61021 D31 -0.49503 -0.00154 0.00000 0.09579 0.09574 -0.39928 D32 1.65260 0.00014 0.00000 0.09196 0.09213 1.74473 D33 -0.48523 -0.00016 0.00000 0.09778 0.09822 -0.38701 D34 -2.49186 -0.00058 0.00000 0.09495 0.09535 -2.39651 D35 -0.49948 -0.00040 0.00000 -0.10781 -0.10830 -0.60778 D36 1.34520 0.00110 0.00000 -0.11502 -0.11556 1.22964 D37 -2.20329 0.00015 0.00000 -0.08968 -0.08970 -2.29299 D38 -2.21291 -0.00092 0.00000 -0.10225 -0.10222 -2.31514 D39 -0.36824 0.00057 0.00000 -0.10946 -0.10948 -0.47772 D40 2.36645 -0.00038 0.00000 -0.08413 -0.08362 2.28283 D41 1.41795 0.00037 0.00000 -0.08776 -0.08824 1.32971 D42 -3.02056 0.00186 0.00000 -0.09497 -0.09550 -3.11605 D43 -0.28587 0.00091 0.00000 -0.06963 -0.06963 -0.35550 Item Value Threshold Converged? Maximum Force 0.033725 0.000450 NO RMS Force 0.006296 0.000300 NO Maximum Displacement 0.225972 0.001800 NO RMS Displacement 0.070491 0.001200 NO Predicted change in Energy=-8.965663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465831 0.853299 1.620283 2 6 0 -0.086579 0.754620 1.599233 3 6 0 -1.312201 3.315949 1.513768 4 6 0 -2.073355 2.154015 1.520017 5 1 0 -2.132460 -0.005429 1.437570 6 1 0 -3.126208 2.165363 1.189958 7 6 0 0.069342 1.522312 -0.327949 8 1 0 1.034777 1.005059 -0.451736 9 1 0 -0.781243 1.033587 -0.828568 10 6 0 0.014797 2.891583 -0.127173 11 1 0 0.869723 3.391487 0.349721 12 1 0 -0.646522 3.545552 -0.707341 13 1 0 -1.762812 4.265271 1.198509 14 1 0 0.421689 -0.219114 1.587742 15 1 0 -0.397684 3.406661 2.070475 16 1 0 0.525558 1.558063 2.014939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382938 0.000000 3 C 2.469735 2.840750 0.000000 4 C 1.439097 2.431432 1.389059 0.000000 5 H 1.102357 2.188479 3.422014 2.161825 0.000000 6 H 2.159524 3.375952 2.172400 1.103435 2.400246 7 C 2.569035 2.080310 2.918512 2.899168 3.209202 8 H 3.251051 2.350879 3.835587 3.855956 3.823866 9 H 2.549124 2.540590 3.313251 2.905299 2.835617 10 C 3.066018 2.749066 2.152603 2.760004 3.930879 11 H 3.675804 3.070645 2.474168 3.400388 4.662140 12 H 3.652030 3.663758 2.330058 2.988871 4.406599 13 H 3.450746 3.910884 1.097110 2.158057 4.293328 14 H 2.171142 1.098465 3.938085 3.444063 2.567468 15 H 2.804152 2.711490 1.074473 2.163330 3.879738 16 H 2.148971 1.092265 2.592044 2.711909 3.137343 6 7 8 9 10 6 H 0.000000 7 C 3.595705 0.000000 8 H 4.621175 1.102243 0.000000 9 H 3.294575 1.101347 1.854924 0.000000 10 C 3.482548 1.384987 2.169026 2.139575 0.000000 11 H 4.263431 2.143282 2.522819 3.110264 1.099195 12 H 3.413723 2.179426 3.057157 2.518494 1.096182 13 H 2.503704 3.634650 4.602043 3.939073 2.608514 14 H 4.293196 2.612773 2.456409 2.975711 3.575322 15 H 3.124255 3.085664 3.765792 3.766038 2.294582 16 H 3.792730 2.387160 2.578683 3.173064 2.574451 11 12 13 14 15 11 H 0.000000 12 H 1.854755 0.000000 13 H 2.900721 2.323007 0.000000 14 H 3.843158 4.536650 5.003324 0.000000 15 H 2.137182 2.792396 1.833333 3.748419 0.000000 16 H 2.500569 3.568570 3.637605 1.830749 2.067069 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 1.178318 0.849788 -0.193269 2 6 0 0.201736 1.362313 0.641071 3 6 0 0.518630 -1.451530 0.413640 4 6 0 1.290264 -0.577301 -0.341204 5 1 0 1.696201 1.455430 -0.954969 6 1 0 1.814484 -0.923901 -1.248193 7 6 0 -1.359487 0.588947 -0.495670 8 1 0 -2.029619 1.369001 -0.098960 9 1 0 -0.997208 0.771676 -1.519549 10 6 0 -1.451143 -0.721009 -0.055440 11 1 0 -1.834701 -0.914166 0.956392 12 1 0 -1.499263 -1.571634 -0.745176 13 1 0 0.442027 -2.506634 0.122883 14 1 0 0.021448 2.442859 0.721956 15 1 0 0.226047 -1.233493 1.424257 16 1 0 -0.109324 0.803620 1.526592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3217276 3.9455591 2.5385967 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 142.6388648571 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997742 0.003867 0.002835 0.066996 Ang= 7.70 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) = 0.123083465586 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0058 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 -0.015002588 0.036739013 -0.006616703 2 6 -0.010747790 -0.006828460 0.002808830 3 6 -0.021755312 -0.019186925 -0.008072494 4 6 0.020396329 -0.020803098 -0.002647015 5 1 0.004492531 -0.000642491 0.004368257 6 1 0.001116293 0.002862848 0.004701428 7 6 0.005257803 0.005920148 -0.005608786 8 1 -0.000885696 0.000039331 0.005125243 9 1 0.001022881 -0.001472762 -0.000248721 10 6 0.002444103 -0.002403151 -0.003093048 11 1 0.002718896 0.001600133 -0.004023921 12 1 -0.002935038 -0.001441390 -0.000300154 13 1 -0.001818144 0.000897647 0.001035240 14 1 -0.002112337 -0.001187792 -0.003842923 15 1 0.012394377 0.001823993 0.013561548 16 1 0.005413692 0.004082957 0.002853220 ------------------------------------------------------------------- Cartesian Forces: Max 0.036739013 RMS 0.009382811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034607818 RMS 0.005050280 Search for a saddle point. Step number 14 out of a maximum of 99 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 --- -0.10600 -0.01136 0.00648 0.00879 0.01337 Eigenvalues --- 0.01411 0.01634 0.02113 0.02354 0.02392 Eigenvalues --- 0.02806 0.03041 0.03052 0.03244 0.03313 Eigenvalues --- 0.03537 0.03688 0.03827 0.04430 0.04730 Eigenvalues --- 0.05085 0.06085 0.06758 0.07044 0.07785 Eigenvalues --- 0.09106 0.11932 0.13931 0.22798 0.26074 Eigenvalues --- 0.30403 0.30718 0.31172 0.31438 0.31785 Eigenvalues --- 0.31951 0.33821 0.34358 0.34726 0.42493 Eigenvalues --- 0.50627 0.92200 Eigenvectors required to have negative eigenvalues: R8 R4 D24 D3 D25 1 0.58517 0.58031 0.19547 -0.17328 0.16459 D6 R2 D40 D42 R7 1 -0.14542 0.14351 0.13271 -0.12684 -0.11946 RFO step: Lambda0=2.057923691D-05 Lambda=-1.19049593D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09062994 RMS(Int)= 0.00436449 Iteration 2 RMS(Cart)= 0.00533431 RMS(Int)= 0.00134278 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00134276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 -0.00317 0.00000 0.00056 0.00119 2.61457 R2 2.71950 -0.03461 0.00000 -0.04491 -0.04385 2.67565 R3 2.08315 -0.00294 0.00000 -0.00494 -0.00494 2.07822 R4 3.93122 0.00086 0.00000 0.00301 0.00231 3.93352 R5 2.07580 0.00012 0.00000 0.00073 0.00073 2.07653 R6 2.06408 0.00712 0.00000 0.01851 0.01851 2.08259 R7 2.62494 -0.01559 0.00000 -0.00818 -0.00774 2.61720 R8 4.06783 0.00731 0.00000 0.02129 0.02116 4.08899 R9 2.07324 0.00123 0.00000 0.00220 0.00220 2.07544 R10 2.03046 0.01773 0.00000 0.03112 0.03112 2.06158 R11 2.08519 -0.00244 0.00000 -0.00479 -0.00479 2.08040 R12 2.08294 -0.00137 0.00000 -0.00197 -0.00197 2.08096 R13 2.08124 -0.00002 0.00000 -0.00113 -0.00113 2.08012 R14 2.61725 -0.00489 0.00000 -0.00255 -0.00347 2.61378 R15 2.07718 0.00110 0.00000 0.00042 0.00042 2.07760 R16 2.07148 0.00107 0.00000 0.00220 0.00220 2.07369 A1 2.07655 0.00337 0.00000 0.02000 0.01887 2.09542 A2 2.14720 -0.00521 0.00000 -0.02620 -0.02673 2.12047 A3 2.02333 0.00239 0.00000 0.02318 0.02265 2.04598 A4 1.63336 0.00236 0.00000 0.05326 0.05064 1.68399 A5 2.12338 -0.00018 0.00000 -0.01777 -0.01665 2.10672 A6 2.09515 -0.00024 0.00000 0.00995 0.01025 2.10540 A7 1.85746 -0.00279 0.00000 -0.04487 -0.04274 1.81472 A8 1.60993 -0.00040 0.00000 -0.02835 -0.02878 1.58115 A9 1.97873 0.00072 0.00000 0.01568 0.01455 1.99329 A10 1.74804 0.00488 0.00000 0.00897 0.00666 1.75470 A11 2.09444 -0.00148 0.00000 -0.00785 -0.00749 2.08695 A12 2.13492 -0.00062 0.00000 0.00096 0.00024 2.13517 A13 1.77698 -0.00110 0.00000 -0.00327 -0.00175 1.77524 A14 1.45747 0.00131 0.00000 0.03507 0.03528 1.49275 A15 2.01021 0.00046 0.00000 -0.00559 -0.00590 2.00432 A16 2.12356 0.00080 0.00000 0.00031 -0.00065 2.12291 A17 2.01855 0.00237 0.00000 0.03196 0.03164 2.05019 A18 2.10935 -0.00254 0.00000 -0.01789 -0.01836 2.09099 A19 1.56731 0.00043 0.00000 -0.02440 -0.02141 1.54590 A20 1.77159 -0.00133 0.00000 -0.06100 -0.05917 1.71242 A21 1.80040 -0.00160 0.00000 0.05485 0.04879 1.84919 A22 2.00112 -0.00030 0.00000 0.01100 0.00922 2.01034 A23 2.11148 0.00193 0.00000 -0.00176 -0.00119 2.11029 A24 2.06485 -0.00035 0.00000 0.00359 0.00516 2.07001 A25 1.90677 -0.00715 0.00000 0.01875 0.01309 1.91986 A26 1.62991 0.00326 0.00000 -0.01268 -0.01102 1.61888 A27 1.48463 0.00428 0.00000 0.00704 0.01017 1.49480 A28 2.07361 0.00136 0.00000 0.00596 0.00666 2.08027 A29 2.13750 -0.00158 0.00000 -0.01078 -0.01092 2.12658 A30 2.01255 0.00025 0.00000 -0.00062 -0.00082 2.01173 D1 -1.09910 -0.00155 0.00000 0.01417 0.01652 -1.08259 D2 -3.05049 0.00027 0.00000 0.03762 0.03930 -3.01119 D3 0.55330 -0.00065 0.00000 0.01354 0.01442 0.56772 D4 1.74517 0.00109 0.00000 0.08660 0.08733 1.83249 D5 -0.20622 0.00292 0.00000 0.11004 0.11011 -0.09611 D6 -2.88562 0.00199 0.00000 0.08597 0.08523 -2.80038 D7 -0.09395 -0.00059 0.00000 0.01790 0.01826 -0.07568 D8 2.78170 0.00165 0.00000 0.07436 0.07496 2.85666 D9 -2.95890 -0.00175 0.00000 -0.04118 -0.04131 -3.00022 D10 -0.08326 0.00049 0.00000 0.01529 0.01538 -0.06787 D11 -2.71589 -0.00083 0.00000 -0.15461 -0.15513 -2.87102 D12 -0.70612 -0.00116 0.00000 -0.15439 -0.15359 -0.85970 D13 1.44051 -0.00272 0.00000 -0.15386 -0.15459 1.28592 D14 -0.54253 -0.00086 0.00000 -0.16495 -0.16584 -0.70837 D15 1.46724 -0.00119 0.00000 -0.16473 -0.16430 1.30295 D16 -2.66931 -0.00275 0.00000 -0.16420 -0.16530 -2.83461 D17 1.46773 -0.00074 0.00000 -0.16628 -0.16619 1.30154 D18 -2.80568 -0.00107 0.00000 -0.16605 -0.16464 -2.97032 D19 -0.65906 -0.00263 0.00000 -0.16553 -0.16564 -0.82470 D20 0.96374 0.00225 0.00000 0.01700 0.01525 0.97899 D21 -1.89824 -0.00088 0.00000 -0.04999 -0.05032 -1.94857 D22 2.88528 0.00362 0.00000 0.01595 0.01460 2.89988 D23 0.02330 0.00049 0.00000 -0.05104 -0.05097 -0.02767 D24 -0.58445 -0.00229 0.00000 -0.03070 -0.03125 -0.61570 D25 2.83675 -0.00541 0.00000 -0.09770 -0.09682 2.73993 D26 -0.38032 0.00063 0.00000 -0.13739 -0.13750 -0.51781 D27 -2.51206 -0.00026 0.00000 -0.14366 -0.14358 -2.65564 D28 1.76163 -0.00040 0.00000 -0.14407 -0.14368 1.61795 D29 -2.54123 0.00081 0.00000 -0.13107 -0.13124 -2.67247 D30 1.61021 -0.00008 0.00000 -0.13734 -0.13732 1.47288 D31 -0.39928 -0.00021 0.00000 -0.13775 -0.13743 -0.53671 D32 1.74473 0.00007 0.00000 -0.13170 -0.13177 1.61297 D33 -0.38701 -0.00082 0.00000 -0.13797 -0.13785 -0.52486 D34 -2.39651 -0.00095 0.00000 -0.13838 -0.13795 -2.53446 D35 -0.60778 0.00301 0.00000 0.16462 0.16583 -0.44195 D36 1.22964 0.00303 0.00000 0.16428 0.16424 1.39388 D37 -2.29299 0.00317 0.00000 0.14757 0.14892 -2.14407 D38 -2.31514 0.00290 0.00000 0.15968 0.16097 -2.15416 D39 -0.47772 0.00292 0.00000 0.15935 0.15938 -0.31834 D40 2.28283 0.00306 0.00000 0.14263 0.14407 2.42690 D41 1.32971 0.00016 0.00000 0.12813 0.12810 1.45781 D42 -3.11605 0.00017 0.00000 0.12780 0.12650 -2.98955 D43 -0.35550 0.00032 0.00000 0.11108 0.11119 -0.24431 Item Value Threshold Converged? Maximum Force 0.034608 0.000450 NO RMS Force 0.005050 0.000300 NO Maximum Displacement 0.320974 0.001800 NO RMS Displacement 0.089887 0.001200 NO Predicted change in Energy=-9.300391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506021 0.874111 1.603947 2 6 0 -0.131305 0.720427 1.575705 3 6 0 -1.291141 3.308812 1.526865 4 6 0 -2.076552 2.168114 1.534583 5 1 0 -2.182740 0.017931 1.468128 6 1 0 -3.146354 2.238645 1.284519 7 6 0 0.157638 1.536196 -0.317390 8 1 0 1.165615 1.092832 -0.324452 9 1 0 -0.611391 0.959750 -0.854007 10 6 0 -0.017409 2.900719 -0.174050 11 1 0 0.805796 3.507446 0.229607 12 1 0 -0.763282 3.453381 -0.759208 13 1 0 -1.737187 4.272141 1.245364 14 1 0 0.320269 -0.278909 1.505800 15 1 0 -0.363254 3.382258 2.095885 16 1 0 0.528308 1.484421 2.018152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383568 0.000000 3 C 2.445380 2.836784 0.000000 4 C 1.415895 2.425175 1.384963 0.000000 5 H 1.099745 2.171050 3.410028 2.153828 0.000000 6 H 2.157470 3.388258 2.155412 1.100901 2.427721 7 C 2.626338 2.081532 2.939796 2.969971 3.312186 8 H 3.302151 2.330511 3.791251 3.888944 3.947181 9 H 2.617104 2.488224 3.413019 3.051590 2.957782 10 C 3.079672 2.797908 2.163803 2.774204 3.961802 11 H 3.764009 3.233824 2.473757 3.435797 4.758361 12 H 3.576143 3.649692 2.350673 2.939059 4.333383 13 H 3.424708 3.911861 1.098273 2.150755 4.283275 14 H 2.162042 1.098853 3.933043 3.425420 2.520831 15 H 2.799772 2.722083 1.090941 2.173614 3.875991 16 H 2.163918 1.102060 2.623006 2.736160 3.130958 6 7 8 9 10 6 H 0.000000 7 C 3.738436 0.000000 8 H 4.742863 1.101199 0.000000 9 H 3.554561 1.100752 1.859002 0.000000 10 C 3.515119 1.383152 2.165784 2.140681 0.000000 11 H 4.282777 2.145959 2.503360 3.110208 1.099419 12 H 3.366220 2.172302 3.079261 2.500051 1.097348 13 H 2.474347 3.676678 4.582422 4.080038 2.617856 14 H 4.290049 2.577805 2.438464 2.823288 3.611919 15 H 3.116377 3.082721 3.665644 3.825178 2.346081 16 H 3.822330 2.365339 2.459125 3.134245 2.666356 11 12 13 14 15 11 H 0.000000 12 H 1.855447 0.000000 13 H 2.843111 2.374273 0.000000 14 H 4.025033 4.498260 5.001302 0.000000 15 H 2.205753 2.883859 1.844713 3.770883 0.000000 16 H 2.714502 3.641255 3.674378 1.848004 2.098264 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 1.139536 0.895748 -0.217438 2 6 0 0.138342 1.390951 0.599046 3 6 0 0.608567 -1.401536 0.430974 4 6 0 1.337660 -0.501799 -0.328644 5 1 0 1.655322 1.536683 -0.947237 6 1 0 1.940682 -0.863353 -1.175772 7 6 0 -1.451164 0.515420 -0.420606 8 1 0 -2.132302 1.198226 0.110869 9 1 0 -1.174141 0.828868 -1.438773 10 6 0 -1.408037 -0.831148 -0.107549 11 1 0 -1.817830 -1.171450 0.854214 12 1 0 -1.330053 -1.603638 -0.883017 13 1 0 0.617312 -2.467186 0.165423 14 1 0 -0.105541 2.462397 0.600990 15 1 0 0.304068 -1.187265 1.456411 16 1 0 -0.146937 0.860900 1.522192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3600383 3.8769632 2.4830546 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 142.3220635937 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999512 0.000127 -0.002495 -0.031130 Ang= 3.58 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) = 0.115776977997 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.004747489 0.018410513 -0.002100108 2 6 -0.005091765 -0.001468330 0.003509340 3 6 -0.009196802 -0.008971550 -0.002524693 4 6 0.011868069 -0.007648664 -0.001143229 5 1 0.001682349 -0.001579289 0.001338181 6 1 -0.000444196 0.000591865 0.001555620 7 6 0.001164799 0.004088980 -0.003286025 8 1 -0.000335684 0.000456660 0.002147338 9 1 0.001207617 -0.001291262 -0.000360458 10 6 0.001595550 -0.001229969 -0.000829786 11 1 0.000873045 0.001019105 -0.002017729 12 1 -0.001802513 -0.001459046 0.000007559 13 1 -0.000350955 0.000621242 0.000682762 14 1 -0.001082501 -0.000238450 -0.001638709 15 1 0.004102586 -0.000533493 0.004229822 16 1 0.000557892 -0.000768310 0.000430112 ------------------------------------------------------------------- Cartesian Forces: Max 0.018410513 RMS 0.004287878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016025076 RMS 0.002298681 Search for a saddle point. Step number 15 out of a maximum of 99 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 --- -0.10751 0.00205 0.00495 0.00906 0.01291 Eigenvalues --- 0.01406 0.01642 0.02309 0.02392 0.02411 Eigenvalues --- 0.02853 0.03054 0.03099 0.03258 0.03297 Eigenvalues --- 0.03535 0.03643 0.03859 0.04590 0.04764 Eigenvalues --- 0.05279 0.06144 0.06774 0.07096 0.07811 Eigenvalues --- 0.09227 0.12085 0.13901 0.22747 0.26084 Eigenvalues --- 0.30413 0.30731 0.31428 0.31450 0.31787 Eigenvalues --- 0.31950 0.33891 0.34384 0.35259 0.42602 Eigenvalues --- 0.54815 0.92874 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.58934 -0.57684 -0.19410 0.17471 -0.16293 D6 R2 D40 D42 R7 1 0.14599 -0.13948 -0.13670 0.12412 0.11675 RFO step: Lambda0=2.682139635D-05 Lambda=-3.80860922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06220383 RMS(Int)= 0.00208162 Iteration 2 RMS(Cart)= 0.00243274 RMS(Int)= 0.00056589 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00056589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61457 -0.00350 0.00000 -0.00369 -0.00352 2.61105 R2 2.67565 -0.01603 0.00000 -0.05023 -0.04972 2.62593 R3 2.07822 0.00003 0.00000 0.00492 0.00492 2.08314 R4 3.93352 0.00181 0.00000 0.06341 0.06322 3.99674 R5 2.07653 -0.00012 0.00000 -0.00069 -0.00069 2.07584 R6 2.08259 -0.00003 0.00000 -0.01165 -0.01165 2.07094 R7 2.61720 -0.00874 0.00000 -0.01083 -0.01048 2.60672 R8 4.08899 0.00236 0.00000 -0.06672 -0.06686 4.02213 R9 2.07544 0.00051 0.00000 0.00228 0.00228 2.07771 R10 2.06158 0.00566 0.00000 0.00544 0.00544 2.06702 R11 2.08040 0.00012 0.00000 0.00468 0.00468 2.08508 R12 2.08096 -0.00050 0.00000 -0.00017 -0.00017 2.08080 R13 2.08012 0.00001 0.00000 -0.00212 -0.00212 2.07800 R14 2.61378 -0.00305 0.00000 -0.00232 -0.00283 2.61095 R15 2.07760 0.00048 0.00000 0.00112 0.00112 2.07873 R16 2.07369 0.00049 0.00000 0.00488 0.00488 2.07856 A1 2.09542 0.00135 0.00000 0.01088 0.01051 2.10592 A2 2.12047 -0.00282 0.00000 -0.04997 -0.05010 2.07036 A3 2.04598 0.00167 0.00000 0.04482 0.04490 2.09088 A4 1.68399 0.00078 0.00000 0.00583 0.00455 1.68854 A5 2.10672 0.00022 0.00000 -0.00277 -0.00247 2.10425 A6 2.10540 -0.00041 0.00000 -0.00214 -0.00222 2.10317 A7 1.81472 -0.00125 0.00000 -0.01576 -0.01508 1.79964 A8 1.58115 0.00031 0.00000 -0.00600 -0.00574 1.57541 A9 1.99329 0.00022 0.00000 0.01137 0.01120 2.00449 A10 1.75470 0.00209 0.00000 0.01912 0.01868 1.77338 A11 2.08695 -0.00042 0.00000 -0.00198 -0.00220 2.08475 A12 2.13517 -0.00057 0.00000 -0.02058 -0.02118 2.11398 A13 1.77524 -0.00073 0.00000 0.00421 0.00476 1.78000 A14 1.49275 0.00033 0.00000 0.02143 0.02164 1.51438 A15 2.00432 0.00035 0.00000 0.00607 0.00568 2.00999 A16 2.12291 0.00067 0.00000 0.00785 0.00764 2.13055 A17 2.05019 0.00034 0.00000 -0.00160 -0.00182 2.04838 A18 2.09099 -0.00078 0.00000 -0.00014 -0.00025 2.09074 A19 1.54590 0.00052 0.00000 -0.01015 -0.00900 1.53690 A20 1.71242 -0.00042 0.00000 -0.05153 -0.05074 1.66168 A21 1.84919 -0.00120 0.00000 0.03198 0.02949 1.87868 A22 2.01034 -0.00037 0.00000 -0.00805 -0.00890 2.00144 A23 2.11029 0.00051 0.00000 -0.00249 -0.00230 2.10799 A24 2.07001 0.00036 0.00000 0.02162 0.02214 2.09215 A25 1.91986 -0.00306 0.00000 0.00096 -0.00151 1.91835 A26 1.61888 0.00143 0.00000 0.01142 0.01229 1.63117 A27 1.49480 0.00171 0.00000 0.02046 0.02179 1.51659 A28 2.08027 0.00069 0.00000 0.00452 0.00468 2.08495 A29 2.12658 -0.00090 0.00000 -0.02536 -0.02546 2.10112 A30 2.01173 0.00026 0.00000 0.00903 0.00861 2.02034 D1 -1.08259 -0.00098 0.00000 0.01223 0.01308 -1.06950 D2 -3.01119 -0.00007 0.00000 0.02835 0.02912 -2.98207 D3 0.56772 -0.00021 0.00000 0.00836 0.00872 0.57644 D4 1.83249 0.00029 0.00000 0.04802 0.04788 1.88037 D5 -0.09611 0.00120 0.00000 0.06414 0.06392 -0.03219 D6 -2.80038 0.00106 0.00000 0.04415 0.04352 -2.75686 D7 -0.07568 0.00012 0.00000 0.04283 0.04313 -0.03255 D8 2.85666 0.00125 0.00000 0.07579 0.07589 2.93255 D9 -3.00022 -0.00053 0.00000 0.02042 0.02003 -2.98019 D10 -0.06787 0.00060 0.00000 0.05338 0.05278 -0.01509 D11 -2.87102 -0.00078 0.00000 -0.10382 -0.10411 -2.97513 D12 -0.85970 -0.00109 0.00000 -0.11549 -0.11521 -0.97492 D13 1.28592 -0.00130 0.00000 -0.10268 -0.10315 1.18278 D14 -0.70837 -0.00062 0.00000 -0.10940 -0.10962 -0.81799 D15 1.30295 -0.00094 0.00000 -0.12107 -0.12072 1.18222 D16 -2.83461 -0.00115 0.00000 -0.10826 -0.10866 -2.94327 D17 1.30154 -0.00047 0.00000 -0.10130 -0.10141 1.20013 D18 -2.97032 -0.00078 0.00000 -0.11296 -0.11252 -3.08285 D19 -0.82470 -0.00099 0.00000 -0.10016 -0.10045 -0.92515 D20 0.97899 0.00131 0.00000 0.01153 0.01075 0.98974 D21 -1.94857 0.00002 0.00000 -0.02204 -0.02262 -1.97119 D22 2.89988 0.00166 0.00000 0.02871 0.02831 2.92819 D23 -0.02767 0.00036 0.00000 -0.00486 -0.00507 -0.03274 D24 -0.61570 -0.00031 0.00000 -0.02224 -0.02216 -0.63786 D25 2.73993 -0.00160 0.00000 -0.05581 -0.05554 2.68439 D26 -0.51781 0.00026 0.00000 -0.08554 -0.08557 -0.60338 D27 -2.65564 -0.00028 0.00000 -0.09609 -0.09603 -2.75167 D28 1.61795 -0.00048 0.00000 -0.10480 -0.10472 1.51322 D29 -2.67247 0.00020 0.00000 -0.09201 -0.09210 -2.76456 D30 1.47288 -0.00033 0.00000 -0.10256 -0.10255 1.37033 D31 -0.53671 -0.00053 0.00000 -0.11126 -0.11125 -0.64796 D32 1.61297 -0.00021 0.00000 -0.10236 -0.10233 1.51064 D33 -0.52486 -0.00075 0.00000 -0.11291 -0.11279 -0.63765 D34 -2.53446 -0.00095 0.00000 -0.12162 -0.12148 -2.65594 D35 -0.44195 0.00119 0.00000 0.10891 0.10918 -0.33277 D36 1.39388 0.00129 0.00000 0.12636 0.12619 1.52007 D37 -2.14407 0.00149 0.00000 0.09387 0.09438 -2.04969 D38 -2.15416 0.00114 0.00000 0.10162 0.10204 -2.05212 D39 -0.31834 0.00124 0.00000 0.11908 0.11905 -0.19929 D40 2.42690 0.00144 0.00000 0.08659 0.08724 2.51414 D41 1.45781 0.00003 0.00000 0.07715 0.07703 1.53484 D42 -2.98955 0.00013 0.00000 0.09460 0.09404 -2.89551 D43 -0.24431 0.00034 0.00000 0.06211 0.06223 -0.18208 Item Value Threshold Converged? Maximum Force 0.016025 0.000450 NO RMS Force 0.002299 0.000300 NO Maximum Displacement 0.203331 0.001800 NO RMS Displacement 0.062059 0.001200 NO Predicted change in Energy=-2.535497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.533608 0.893546 1.593015 2 6 0 -0.166736 0.691835 1.583512 3 6 0 -1.257176 3.299064 1.513202 4 6 0 -2.060718 2.178159 1.539464 5 1 0 -2.196777 0.023256 1.458926 6 1 0 -3.142767 2.274704 1.346373 7 6 0 0.200227 1.565725 -0.307206 8 1 0 1.228090 1.175555 -0.246302 9 1 0 -0.503793 0.921301 -0.853337 10 6 0 -0.049505 2.920227 -0.197995 11 1 0 0.753556 3.593086 0.137246 12 1 0 -0.848626 3.388250 -0.791462 13 1 0 -1.699436 4.275575 1.268899 14 1 0 0.247908 -0.319610 1.475250 15 1 0 -0.325539 3.340342 2.084855 16 1 0 0.505889 1.417263 2.055011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381707 0.000000 3 C 2.422665 2.826950 0.000000 4 C 1.389584 2.407958 1.379419 0.000000 5 H 1.102351 2.140931 3.408331 2.160696 0.000000 6 H 2.134906 3.379122 2.152348 1.103375 2.444705 7 C 2.658730 2.114985 2.905576 2.982807 3.353216 8 H 3.330104 2.351116 3.712370 3.874330 3.995661 9 H 2.654416 2.470727 3.438291 3.119167 3.003205 10 C 3.085080 2.855388 2.128422 2.759421 3.968452 11 H 3.825951 3.369848 2.454128 3.447951 4.816118 12 H 3.518306 3.657338 2.342294 2.892525 4.266725 13 H 3.401569 3.910415 1.099478 2.145433 4.285520 14 H 2.158568 1.098487 3.919378 3.401871 2.468665 15 H 2.772751 2.700213 1.093818 2.158464 3.859583 16 H 2.155752 1.095893 2.634982 2.726210 3.098867 6 7 8 9 10 6 H 0.000000 7 C 3.796390 0.000000 8 H 4.780076 1.101111 0.000000 9 H 3.692507 1.099629 1.852715 0.000000 10 C 3.517107 1.381655 2.162976 2.152105 0.000000 11 H 4.287359 2.148000 2.493341 3.114581 1.100014 12 H 3.327672 2.157821 3.083175 2.491701 1.099928 13 H 2.468338 3.665531 4.525083 4.145432 2.590564 14 H 4.271271 2.594978 2.481938 2.743580 3.658517 15 H 3.101244 3.024508 3.540389 3.810053 2.337540 16 H 3.814454 2.386533 2.424054 3.118320 2.764670 11 12 13 14 15 11 H 0.000000 12 H 1.863180 0.000000 13 H 2.786324 2.399232 0.000000 14 H 4.165948 4.482030 4.995044 0.000000 15 H 2.240872 2.923886 1.851497 3.754425 0.000000 16 H 2.910905 3.717783 3.694778 1.849163 2.095327 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 1.297215 0.636196 -0.242883 2 6 0 0.444886 1.356373 0.571976 3 6 0 0.304506 -1.464199 0.444267 4 6 0 1.208476 -0.748767 -0.313224 5 1 0 1.920530 1.182808 -0.969431 6 1 0 1.767075 -1.252393 -1.120542 7 6 0 -1.354521 0.775789 -0.375765 8 1 0 -1.874519 1.533772 0.230460 9 1 0 -1.054097 1.116077 -1.377331 10 6 0 -1.539402 -0.571850 -0.133571 11 1 0 -2.057522 -0.890701 0.782899 12 1 0 -1.556838 -1.289611 -0.966852 13 1 0 0.126749 -2.524683 0.214860 14 1 0 0.413080 2.453006 0.516671 15 1 0 0.059219 -1.162007 1.466497 16 1 0 0.089359 0.932471 1.517962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3985693 3.8670925 2.4718034 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 142.3859675752 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995256 0.003326 -0.002597 0.097198 Ang= 11.17 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) = 0.113677940496 A.U. after 14 cycles NFock= 13 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 0.004121115 -0.008772987 -0.000152687 2 6 -0.000083551 -0.001892190 -0.001004856 3 6 -0.001552844 0.001934764 -0.000363399 4 6 -0.009167560 0.003814736 -0.001489198 5 1 -0.001682421 0.001478571 0.000649057 6 1 0.000091495 0.001413024 -0.000017254 7 6 0.003116915 -0.001810552 0.000558859 8 1 -0.000118736 0.000844419 0.001331043 9 1 0.000067179 0.000008700 -0.000361572 10 6 -0.002165945 -0.000067687 -0.001331924 11 1 -0.000339523 0.000645149 -0.001175863 12 1 0.000085179 -0.000215522 0.000025232 13 1 0.000702464 0.000296332 0.000310100 14 1 -0.000431950 -0.000046820 -0.000965323 15 1 0.003844011 0.000725334 0.002930287 16 1 0.003514171 0.001644727 0.001057499 ------------------------------------------------------------------- Cartesian Forces: Max 0.009167560 RMS 0.002412431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008768334 RMS 0.001427935 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10760 -0.00352 0.00561 0.00891 0.01296 Eigenvalues --- 0.01410 0.01643 0.02391 0.02418 0.02442 Eigenvalues --- 0.02905 0.03070 0.03149 0.03266 0.03474 Eigenvalues --- 0.03556 0.03706 0.03940 0.04668 0.04792 Eigenvalues --- 0.05467 0.06148 0.06784 0.07113 0.07827 Eigenvalues --- 0.09306 0.12272 0.13876 0.22957 0.26113 Eigenvalues --- 0.30419 0.30738 0.31432 0.31450 0.31788 Eigenvalues --- 0.31951 0.33888 0.34385 0.35247 0.42659 Eigenvalues --- 0.55149 0.93060 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.59300 0.57452 0.19207 -0.17478 0.15948 D6 D40 R2 D42 R7 1 -0.14503 0.13908 0.13769 -0.12138 -0.11484 RFO step: Lambda0=1.499367345D-05 Lambda=-6.42610763D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.10053238 RMS(Int)= 0.00564024 Iteration 2 RMS(Cart)= 0.00678239 RMS(Int)= 0.00194298 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00194295 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00194295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61105 0.00302 0.00000 -0.00304 -0.00198 2.60907 R2 2.62593 0.00877 0.00000 0.07258 0.07301 2.69895 R3 2.08314 -0.00023 0.00000 -0.00656 -0.00656 2.07658 R4 3.99674 -0.00051 0.00000 -0.13117 -0.13176 3.86498 R5 2.07584 -0.00002 0.00000 -0.00002 -0.00002 2.07582 R6 2.07094 0.00370 0.00000 0.04094 0.04094 2.11188 R7 2.60672 0.00367 0.00000 0.00539 0.00469 2.61142 R8 4.02213 0.00188 0.00000 0.01554 0.01576 4.03789 R9 2.07771 -0.00009 0.00000 -0.00486 -0.00486 2.07286 R10 2.06702 0.00483 0.00000 0.06045 0.06045 2.12746 R11 2.08508 0.00004 0.00000 -0.00998 -0.00998 2.07510 R12 2.08080 -0.00034 0.00000 0.00014 0.00014 2.08094 R13 2.07800 0.00013 0.00000 0.00081 0.00081 2.07881 R14 2.61095 0.00179 0.00000 -0.00083 -0.00109 2.60985 R15 2.07873 -0.00021 0.00000 0.00021 0.00021 2.07893 R16 2.07856 -0.00017 0.00000 -0.00116 -0.00116 2.07740 A1 2.10592 0.00014 0.00000 0.01021 0.01014 2.11607 A2 2.07036 0.00221 0.00000 0.10468 0.10374 2.17410 A3 2.09088 -0.00237 0.00000 -0.10132 -0.10346 1.98743 A4 1.68854 -0.00006 0.00000 0.06068 0.05847 1.74701 A5 2.10425 -0.00003 0.00000 -0.01229 -0.01199 2.09226 A6 2.10317 0.00057 0.00000 0.02239 0.02320 2.12637 A7 1.79964 -0.00023 0.00000 -0.05868 -0.05551 1.74413 A8 1.57541 -0.00043 0.00000 -0.01510 -0.01758 1.55783 A9 2.00449 -0.00024 0.00000 -0.00531 -0.00629 1.99820 A10 1.77338 -0.00059 0.00000 -0.03677 -0.04108 1.73229 A11 2.08475 -0.00046 0.00000 0.02062 0.02077 2.10552 A12 2.11398 0.00094 0.00000 0.01225 0.01267 2.12665 A13 1.78000 0.00054 0.00000 -0.00476 -0.00177 1.77823 A14 1.51438 0.00015 0.00000 0.02014 0.02111 1.53550 A15 2.00999 -0.00046 0.00000 -0.02424 -0.02458 1.98542 A16 2.13055 -0.00143 0.00000 -0.05898 -0.05962 2.07093 A17 2.04838 0.00205 0.00000 0.09407 0.09414 2.14252 A18 2.09074 -0.00068 0.00000 -0.02900 -0.02921 2.06153 A19 1.53690 -0.00068 0.00000 0.02762 0.03153 1.56843 A20 1.66168 -0.00033 0.00000 -0.01927 -0.01672 1.64496 A21 1.87868 0.00106 0.00000 0.00906 0.00140 1.88008 A22 2.00144 0.00044 0.00000 0.03322 0.03290 2.03434 A23 2.10799 0.00007 0.00000 -0.02535 -0.02603 2.08196 A24 2.09215 -0.00052 0.00000 -0.01301 -0.01139 2.08077 A25 1.91835 0.00101 0.00000 0.03773 0.03095 1.94930 A26 1.63117 -0.00034 0.00000 -0.04923 -0.04700 1.58417 A27 1.51659 -0.00021 0.00000 0.01767 0.02018 1.53677 A28 2.08495 -0.00046 0.00000 0.01049 0.01135 2.09630 A29 2.10112 0.00049 0.00000 0.01165 0.01142 2.11254 A30 2.02034 -0.00025 0.00000 -0.02756 -0.02765 1.99269 D1 -1.06950 0.00050 0.00000 -0.00076 0.00164 -1.06786 D2 -2.98207 0.00083 0.00000 0.03372 0.03418 -2.94789 D3 0.57644 0.00005 0.00000 0.02158 0.02167 0.59811 D4 1.88037 0.00013 0.00000 0.06853 0.07288 1.95325 D5 -0.03219 0.00046 0.00000 0.10301 0.10541 0.07322 D6 -2.75686 -0.00032 0.00000 0.09086 0.09291 -2.66396 D7 -0.03255 -0.00015 0.00000 -0.02370 -0.02575 -0.05830 D8 2.93255 -0.00055 0.00000 0.01347 0.01070 2.94325 D9 -2.98019 -0.00028 0.00000 -0.11643 -0.11127 -3.09146 D10 -0.01509 -0.00068 0.00000 -0.07927 -0.07482 -0.08991 D11 -2.97513 -0.00043 0.00000 -0.16172 -0.16051 -3.13563 D12 -0.97492 -0.00005 0.00000 -0.12611 -0.12519 -1.10011 D13 1.18278 -0.00042 0.00000 -0.14600 -0.14447 1.03830 D14 -0.81799 -0.00054 0.00000 -0.17053 -0.17062 -0.98861 D15 1.18222 -0.00016 0.00000 -0.13492 -0.13531 1.04691 D16 -2.94327 -0.00054 0.00000 -0.15481 -0.15459 -3.09786 D17 1.20013 -0.00093 0.00000 -0.18681 -0.18607 1.01406 D18 -3.08285 -0.00055 0.00000 -0.15120 -0.15075 3.04959 D19 -0.92515 -0.00093 0.00000 -0.17109 -0.17003 -1.09519 D20 0.98974 -0.00053 0.00000 0.04038 0.03743 1.02717 D21 -1.97119 -0.00040 0.00000 -0.00961 -0.00974 -1.98093 D22 2.92819 -0.00048 0.00000 0.01839 0.01564 2.94383 D23 -0.03274 -0.00034 0.00000 -0.03160 -0.03153 -0.06427 D24 -0.63786 -0.00057 0.00000 0.03608 0.03509 -0.60277 D25 2.68439 -0.00043 0.00000 -0.01391 -0.01208 2.67231 D26 -0.60338 -0.00150 0.00000 -0.20544 -0.20625 -0.80963 D27 -2.75167 -0.00115 0.00000 -0.20547 -0.20542 -2.95709 D28 1.51322 -0.00090 0.00000 -0.18011 -0.17962 1.33361 D29 -2.76456 -0.00097 0.00000 -0.21169 -0.21257 -2.97713 D30 1.37033 -0.00062 0.00000 -0.21171 -0.21174 1.15859 D31 -0.64796 -0.00037 0.00000 -0.18635 -0.18594 -0.83390 D32 1.51064 -0.00055 0.00000 -0.19090 -0.19181 1.31883 D33 -0.63765 -0.00019 0.00000 -0.19093 -0.19098 -0.82863 D34 -2.65594 0.00006 0.00000 -0.16556 -0.16518 -2.82112 D35 -0.33277 0.00040 0.00000 0.18634 0.18735 -0.14542 D36 1.52007 0.00042 0.00000 0.15567 0.15515 1.67522 D37 -2.04969 -0.00021 0.00000 0.13470 0.13560 -1.91409 D38 -2.05212 0.00052 0.00000 0.15677 0.15861 -1.89351 D39 -0.19929 0.00055 0.00000 0.12610 0.12641 -0.07288 D40 2.51414 -0.00009 0.00000 0.10514 0.10686 2.62100 D41 1.53484 0.00045 0.00000 0.16177 0.16170 1.69655 D42 -2.89551 0.00048 0.00000 0.13109 0.12950 -2.76600 D43 -0.18208 -0.00016 0.00000 0.11013 0.10995 -0.07212 Item Value Threshold Converged? Maximum Force 0.008768 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.349171 0.001800 NO RMS Displacement 0.100668 0.001200 NO Predicted change in Energy=-5.652876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545658 0.891246 1.553469 2 6 0 -0.180029 0.689499 1.529481 3 6 0 -1.241415 3.289122 1.550814 4 6 0 -2.100608 2.207013 1.528865 5 1 0 -2.295447 0.090991 1.483183 6 1 0 -3.169404 2.398097 1.364636 7 6 0 0.277646 1.547763 -0.269685 8 1 0 1.338588 1.295176 -0.117325 9 1 0 -0.319019 0.832732 -0.855221 10 6 0 -0.116298 2.870405 -0.216822 11 1 0 0.611696 3.653093 0.043361 12 1 0 -0.974003 3.230238 -0.802783 13 1 0 -1.612100 4.301411 1.348158 14 1 0 0.221210 -0.319828 1.365428 15 1 0 -0.272951 3.267158 2.124426 16 1 0 0.528782 1.394159 2.029462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380659 0.000000 3 C 2.417101 2.808030 0.000000 4 C 1.428222 2.447749 1.381902 0.000000 5 H 1.098878 2.198943 3.368026 2.125464 0.000000 6 H 2.223243 3.447150 2.132072 1.098094 2.469937 7 C 2.660704 2.045258 2.941785 3.053766 3.437374 8 H 3.357617 2.320563 3.662639 3.920391 4.149446 9 H 2.703674 2.393039 3.560009 3.278196 3.150330 10 C 3.015637 2.794635 2.136761 2.724885 3.919675 11 H 3.816071 3.408558 2.416384 3.413863 4.818002 12 H 3.368916 3.539096 2.369471 2.784387 4.102040 13 H 3.416985 3.889681 1.096908 2.158193 4.267649 14 H 2.150322 1.098474 3.898481 3.435473 2.552686 15 H 2.755129 2.647060 1.125805 2.195207 3.819650 16 H 2.186959 1.117560 2.636965 2.797324 3.157996 6 7 8 9 10 6 H 0.000000 7 C 3.908482 0.000000 8 H 4.871821 1.101187 0.000000 9 H 3.937363 1.100059 1.872433 0.000000 10 C 3.470669 1.381076 2.146612 2.144938 0.000000 11 H 4.197321 2.154531 2.472643 3.102920 1.100123 12 H 3.195301 2.163687 3.092312 2.485918 1.099312 13 H 2.459283 3.710948 4.460006 4.307977 2.595065 14 H 4.345501 2.482876 2.460757 2.559594 3.577011 15 H 3.118011 2.998541 3.392819 3.847967 2.379789 16 H 3.889276 2.317918 2.296580 3.058654 2.764276 11 12 13 14 15 11 H 0.000000 12 H 1.846403 0.000000 13 H 2.658586 2.486187 0.000000 14 H 4.205287 4.328122 4.971637 0.000000 15 H 2.293987 3.010214 1.861610 3.699560 0.000000 16 H 3.009029 3.694747 3.674189 1.863677 2.039588 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 0.905744 1.105456 -0.252420 2 6 0 -0.185430 1.398451 0.541126 3 6 0 0.888415 -1.195581 0.487380 4 6 0 1.440840 -0.217158 -0.317087 5 1 0 1.369039 1.807664 -0.959382 6 1 0 2.183337 -0.521718 -1.066588 7 6 0 -1.587279 0.177755 -0.311986 8 1 0 -2.336764 0.538519 0.409633 9 1 0 -1.557259 0.687621 -1.286288 10 6 0 -1.127761 -1.121117 -0.216354 11 1 0 -1.456928 -1.763232 0.614072 12 1 0 -0.797237 -1.672547 -1.108075 13 1 0 1.141518 -2.252151 0.336367 14 1 0 -0.691452 2.368107 0.439362 15 1 0 0.495375 -0.966067 1.517078 16 1 0 -0.356804 0.886958 1.519873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4212908 3.8729834 2.4793115 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 142.3727128579 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977440 -0.001528 0.004227 -0.211165 Ang= -24.39 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) = 0.115705897310 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.027697096 0.033447602 0.005155414 2 6 0.005219774 0.004119428 -0.001140091 3 6 0.015964011 0.000893173 0.003653590 4 6 0.024777574 -0.020914653 0.004673155 5 1 0.005872586 -0.006097454 -0.003110769 6 1 -0.000633766 -0.007053014 -0.000854622 7 6 -0.000535437 -0.003517881 0.003561505 8 1 0.000706411 -0.000897597 -0.002703794 9 1 0.001880044 -0.000819062 -0.001397979 10 6 -0.003559480 0.011591965 -0.000027722 11 1 0.000940028 -0.000358494 -0.000006133 12 1 -0.000385029 -0.001602185 -0.001164833 13 1 -0.000656978 0.000611706 -0.000043873 14 1 -0.000347853 -0.001708791 0.002714584 15 1 -0.013880299 -0.000771097 -0.007709043 16 1 -0.007664490 -0.006923645 -0.001599389 ------------------------------------------------------------------- Cartesian Forces: Max 0.033447602 RMS 0.009126158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030586780 RMS 0.004563808 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10793 -0.00605 0.00560 0.00892 0.01337 Eigenvalues --- 0.01433 0.01699 0.02396 0.02437 0.02570 Eigenvalues --- 0.02953 0.03068 0.03184 0.03274 0.03560 Eigenvalues --- 0.03662 0.03779 0.04384 0.04742 0.04801 Eigenvalues --- 0.06044 0.06237 0.06948 0.07167 0.07854 Eigenvalues --- 0.09457 0.12570 0.13988 0.24057 0.26215 Eigenvalues --- 0.30461 0.30779 0.31433 0.31445 0.31790 Eigenvalues --- 0.31960 0.33903 0.34386 0.35355 0.42707 Eigenvalues --- 0.55501 0.93247 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60201 -0.57232 -0.18719 0.17730 -0.15984 D6 R2 D40 D42 R7 1 0.15000 -0.13296 -0.13122 0.13017 0.11029 RFO step: Lambda0=3.290325058D-04 Lambda=-1.41258986D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.06710325 RMS(Int)= 0.00249458 Iteration 2 RMS(Cart)= 0.00307532 RMS(Int)= 0.00085694 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00085694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60907 0.00042 0.00000 0.02647 0.02656 2.63563 R2 2.69895 -0.03059 0.00000 -0.07771 -0.07724 2.62171 R3 2.07658 0.00063 0.00000 0.00359 0.00359 2.08017 R4 3.86498 0.00296 0.00000 0.08145 0.08077 3.94575 R5 2.07582 0.00104 0.00000 0.00555 0.00555 2.08136 R6 2.11188 -0.00994 0.00000 -0.04101 -0.04101 2.07087 R7 2.61142 0.00172 0.00000 0.00712 0.00749 2.61890 R8 4.03789 -0.00290 0.00000 0.02057 0.02092 4.05882 R9 2.07286 0.00079 0.00000 0.00198 0.00198 2.07483 R10 2.12746 -0.01585 0.00000 -0.06800 -0.06800 2.05946 R11 2.07510 -0.00048 0.00000 0.00173 0.00173 2.07682 R12 2.08094 0.00051 0.00000 0.00197 0.00197 2.08291 R13 2.07881 0.00026 0.00000 0.00296 0.00296 2.08177 R14 2.60985 0.00583 0.00000 0.00269 0.00224 2.61209 R15 2.07893 0.00037 0.00000 -0.00055 -0.00055 2.07838 R16 2.07740 0.00040 0.00000 0.00122 0.00122 2.07862 A1 2.11607 -0.00142 0.00000 -0.00048 -0.00089 2.11518 A2 2.17410 -0.00804 0.00000 -0.13153 -0.13120 2.04291 A3 1.98743 0.00941 0.00000 0.13009 0.12995 2.11738 A4 1.74701 0.00105 0.00000 0.00882 0.00713 1.75414 A5 2.09226 0.00012 0.00000 -0.01485 -0.01522 2.07704 A6 2.12637 -0.00187 0.00000 -0.00468 -0.00506 2.12131 A7 1.74413 0.00085 0.00000 0.03280 0.03444 1.77857 A8 1.55783 0.00196 0.00000 0.01828 0.01811 1.57594 A9 1.99820 0.00024 0.00000 -0.00305 -0.00400 1.99419 A10 1.73229 0.00056 0.00000 -0.03848 -0.03981 1.69249 A11 2.10552 0.00148 0.00000 0.00628 0.00602 2.11154 A12 2.12665 -0.00217 0.00000 -0.01456 -0.01408 2.11257 A13 1.77823 -0.00188 0.00000 -0.00702 -0.00638 1.77185 A14 1.53550 0.00174 0.00000 0.04037 0.04049 1.57599 A15 1.98542 0.00044 0.00000 0.01134 0.01124 1.99666 A16 2.07093 0.00738 0.00000 0.03868 0.03871 2.10964 A17 2.14252 -0.01062 0.00000 -0.11674 -0.11672 2.02580 A18 2.06153 0.00328 0.00000 0.07605 0.07588 2.13741 A19 1.56843 0.00221 0.00000 0.03892 0.04031 1.60874 A20 1.64496 -0.00038 0.00000 -0.03458 -0.03275 1.61221 A21 1.88008 -0.00061 0.00000 0.00803 0.00368 1.88377 A22 2.03434 -0.00121 0.00000 -0.01839 -0.01824 2.01610 A23 2.08196 0.00072 0.00000 0.00687 0.00670 2.08867 A24 2.08077 -0.00008 0.00000 0.00513 0.00548 2.08624 A25 1.94930 -0.00498 0.00000 0.00445 0.00144 1.95073 A26 1.58417 0.00129 0.00000 -0.02797 -0.02659 1.55758 A27 1.53677 0.00385 0.00000 0.03830 0.03972 1.57648 A28 2.09630 0.00166 0.00000 0.00461 0.00470 2.10100 A29 2.11254 -0.00224 0.00000 -0.02115 -0.02117 2.09137 A30 1.99269 0.00074 0.00000 0.01128 0.01144 2.00413 D1 -1.06786 -0.00083 0.00000 0.02118 0.02222 -1.04564 D2 -2.94789 -0.00260 0.00000 -0.01888 -0.01833 -2.96623 D3 0.59811 0.00175 0.00000 0.04767 0.04729 0.64540 D4 1.95325 -0.00066 0.00000 0.00953 0.01121 1.96447 D5 0.07322 -0.00243 0.00000 -0.03052 -0.02934 0.04388 D6 -2.66396 0.00192 0.00000 0.03602 0.03628 -2.62767 D7 -0.05830 0.00103 0.00000 -0.00013 -0.00078 -0.05909 D8 2.94325 0.00163 0.00000 -0.01054 -0.01100 2.93225 D9 -3.09146 0.00194 0.00000 0.02647 0.02788 -3.06357 D10 -0.08991 0.00253 0.00000 0.01607 0.01767 -0.07223 D11 -3.13563 -0.00032 0.00000 -0.10461 -0.10447 3.04308 D12 -1.10011 -0.00137 0.00000 -0.12107 -0.12140 -1.22151 D13 1.03830 -0.00179 0.00000 -0.12788 -0.12812 0.91018 D14 -0.98861 0.00043 0.00000 -0.10688 -0.10658 -1.09519 D15 1.04691 -0.00063 0.00000 -0.12334 -0.12351 0.92341 D16 -3.09786 -0.00105 0.00000 -0.13015 -0.13023 3.05510 D17 1.01406 0.00109 0.00000 -0.10439 -0.10393 0.91013 D18 3.04959 0.00004 0.00000 -0.12085 -0.12086 2.92873 D19 -1.09519 -0.00038 0.00000 -0.12766 -0.12758 -1.22277 D20 1.02717 0.00238 0.00000 0.03694 0.03608 1.06325 D21 -1.98093 0.00296 0.00000 0.06239 0.06264 -1.91829 D22 2.94383 0.00104 0.00000 0.00429 0.00342 2.94725 D23 -0.06427 0.00162 0.00000 0.02974 0.02998 -0.03430 D24 -0.60277 0.00037 0.00000 0.01596 0.01544 -0.58733 D25 2.67231 0.00096 0.00000 0.04141 0.04200 2.71431 D26 -0.80963 0.00297 0.00000 -0.10968 -0.10954 -0.91917 D27 -2.95709 0.00187 0.00000 -0.10251 -0.10250 -3.05959 D28 1.33361 0.00117 0.00000 -0.11465 -0.11410 1.21950 D29 -2.97713 0.00182 0.00000 -0.10002 -0.10023 -3.07736 D30 1.15859 0.00072 0.00000 -0.09285 -0.09318 1.06541 D31 -0.83390 0.00002 0.00000 -0.10499 -0.10479 -0.93868 D32 1.31883 0.00110 0.00000 -0.11990 -0.12019 1.19864 D33 -0.82863 0.00000 0.00000 -0.11274 -0.11314 -0.94177 D34 -2.82112 -0.00070 0.00000 -0.12487 -0.12475 -2.94587 D35 -0.14542 0.00227 0.00000 0.14458 0.14441 -0.00100 D36 1.67522 0.00137 0.00000 0.11436 0.11392 1.78914 D37 -1.91409 0.00197 0.00000 0.10358 0.10403 -1.81005 D38 -1.89351 -0.00036 0.00000 0.08903 0.08937 -1.80414 D39 -0.07288 -0.00126 0.00000 0.05881 0.05888 -0.01400 D40 2.62100 -0.00066 0.00000 0.04804 0.04899 2.66999 D41 1.69655 0.00135 0.00000 0.10940 0.10876 1.80531 D42 -2.76600 0.00045 0.00000 0.07918 0.07827 -2.68773 D43 -0.07212 0.00105 0.00000 0.06841 0.06838 -0.00374 Item Value Threshold Converged? Maximum Force 0.030587 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.203715 0.001800 NO RMS Displacement 0.067045 0.001200 NO Predicted change in Energy=-9.208547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588253 0.938025 1.556806 2 6 0 -0.219947 0.668810 1.534594 3 6 0 -1.192126 3.317327 1.581035 4 6 0 -2.064438 2.241038 1.545044 5 1 0 -2.269157 0.079087 1.455289 6 1 0 -3.140976 2.360176 1.358793 7 6 0 0.317422 1.576482 -0.267381 8 1 0 1.388662 1.383955 -0.093349 9 1 0 -0.211218 0.814360 -0.861761 10 6 0 -0.156467 2.874823 -0.247842 11 1 0 0.526449 3.713201 -0.046900 12 1 0 -1.053626 3.138533 -0.827037 13 1 0 -1.546711 4.338844 1.390581 14 1 0 0.117970 -0.367513 1.376626 15 1 0 -0.253741 3.261961 2.132462 16 1 0 0.497148 1.299167 2.072489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394715 0.000000 3 C 2.412173 2.821689 0.000000 4 C 1.387348 2.423667 1.385864 0.000000 5 H 1.100778 2.133852 3.414968 2.173477 0.000000 6 H 2.114869 3.379946 2.182554 1.099007 2.443921 7 C 2.714199 2.088000 2.953966 3.065905 3.449662 8 H 3.432766 2.397760 3.633449 3.916991 4.180981 9 H 2.785854 2.400787 3.632392 3.355971 3.185037 10 C 3.009643 2.836829 2.147834 2.693785 3.896185 11 H 3.839979 3.510918 2.400081 3.378498 4.824808 12 H 3.287973 3.517364 2.418668 2.730202 4.005838 13 H 3.405132 3.905149 1.097953 2.166261 4.321070 14 H 2.155943 1.101411 3.916143 3.405262 2.429817 15 H 2.740981 2.661395 1.089819 2.160085 3.827682 16 H 2.178359 1.095858 2.677339 2.779756 3.085769 6 7 8 9 10 6 H 0.000000 7 C 3.901170 0.000000 8 H 4.855856 1.102229 0.000000 9 H 3.987968 1.101624 1.864003 0.000000 10 C 3.428328 1.382260 2.152667 2.150674 0.000000 11 H 4.154113 2.158211 2.484140 3.100230 1.099832 12 H 3.121013 2.152438 3.095417 2.472374 1.099956 13 H 2.541223 3.722159 4.421519 4.390737 2.600109 14 H 4.249862 2.553753 2.615937 2.552560 3.636888 15 H 3.122163 2.987694 3.343446 3.867548 2.413543 16 H 3.856300 2.363090 2.343681 3.057227 2.879903 11 12 13 14 15 11 H 0.000000 12 H 1.853508 0.000000 13 H 2.599187 2.569379 0.000000 14 H 4.341141 4.303617 4.992109 0.000000 15 H 2.358376 3.068173 1.838977 3.725928 0.000000 16 H 3.212511 3.767680 3.725855 1.845486 2.102378 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 1.038493 0.973418 -0.282927 2 6 0 -0.003056 1.432486 0.523090 3 6 0 0.755888 -1.285210 0.515389 4 6 0 1.387428 -0.369045 -0.310698 5 1 0 1.482950 1.694763 -0.985659 6 1 0 2.072315 -0.673529 -1.114460 7 6 0 -1.597599 0.327838 -0.249520 8 1 0 -2.286545 0.701103 0.525679 9 1 0 -1.593158 0.895525 -1.193600 10 6 0 -1.229704 -1.004557 -0.253926 11 1 0 -1.609961 -1.689113 0.518355 12 1 0 -0.939183 -1.488785 -1.197867 13 1 0 0.895628 -2.364885 0.373000 14 1 0 -0.360508 2.466546 0.396379 15 1 0 0.415963 -1.002746 1.511567 16 1 0 -0.186201 1.011540 1.518161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967036 3.8446288 2.4637729 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 142.2184618115 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998594 -0.000276 -0.007221 0.052520 Ang= -6.08 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) = 0.112970353157 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 0.014951333 -0.010880860 0.002927559 2 6 -0.005372426 -0.000732576 -0.004382606 3 6 -0.005810055 -0.002588289 -0.010419777 4 6 -0.001134895 0.001305879 0.002248622 5 1 -0.003612182 0.002632575 -0.002325181 6 1 -0.001411090 0.005920457 -0.000191170 7 6 -0.001009648 -0.005949088 0.006005566 8 1 -0.001298142 -0.000493911 0.000047166 9 1 0.001130643 0.000280830 0.000400983 10 6 -0.002965553 0.008580418 0.001522687 11 1 0.000595461 -0.000365914 0.000247469 12 1 -0.000239339 -0.000113778 0.000391178 13 1 -0.001618471 -0.000421110 -0.000306959 14 1 -0.000187119 0.001026470 -0.000208177 15 1 0.006444755 -0.000865968 0.002846577 16 1 0.001536729 0.002664864 0.001196062 ------------------------------------------------------------------- Cartesian Forces: Max 0.014951333 RMS 0.004196714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007537618 RMS 0.002138838 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10777 -0.00768 0.00704 0.00902 0.01372 Eigenvalues --- 0.01531 0.01716 0.02417 0.02452 0.02728 Eigenvalues --- 0.02983 0.03083 0.03214 0.03319 0.03559 Eigenvalues --- 0.03645 0.03752 0.04692 0.04812 0.04867 Eigenvalues --- 0.06223 0.06393 0.07020 0.07667 0.07993 Eigenvalues --- 0.09491 0.12936 0.14007 0.25362 0.26666 Eigenvalues --- 0.30503 0.31024 0.31439 0.31446 0.31790 Eigenvalues --- 0.31984 0.33913 0.34387 0.35785 0.42713 Eigenvalues --- 0.55497 0.93324 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.60208 0.56893 0.18743 -0.17890 0.15707 D6 R2 D42 D40 R1 1 -0.15338 0.13642 -0.13281 0.12964 -0.10836 RFO step: Lambda0=1.422982308D-04 Lambda=-9.54082548D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.08083926 RMS(Int)= 0.00393374 Iteration 2 RMS(Cart)= 0.00438625 RMS(Int)= 0.00103712 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00103710 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63563 -0.00563 0.00000 -0.03187 -0.03157 2.60406 R2 2.62171 0.00754 0.00000 0.01154 0.01226 2.63397 R3 2.08017 0.00039 0.00000 -0.00158 -0.00158 2.07859 R4 3.94575 -0.00393 0.00000 0.07614 0.07648 4.02223 R5 2.08136 -0.00099 0.00000 -0.00393 -0.00393 2.07744 R6 2.07087 0.00313 0.00000 0.01209 0.01209 2.08296 R7 2.61890 -0.00343 0.00000 0.00015 0.00057 2.61947 R8 4.05882 -0.00572 0.00000 -0.09638 -0.09723 3.96159 R9 2.07483 0.00018 0.00000 0.00358 0.00358 2.07841 R10 2.05946 0.00703 0.00000 0.02645 0.02645 2.08591 R11 2.07682 0.00206 0.00000 0.00699 0.00699 2.08381 R12 2.08291 -0.00117 0.00000 -0.00340 -0.00340 2.07951 R13 2.08177 -0.00095 0.00000 -0.00438 -0.00438 2.07739 R14 2.61209 0.00530 0.00000 0.00275 0.00208 2.61418 R15 2.07838 0.00014 0.00000 0.00021 0.00021 2.07859 R16 2.07862 -0.00004 0.00000 0.00052 0.00052 2.07913 A1 2.11518 -0.00043 0.00000 -0.00661 -0.00829 2.10690 A2 2.04291 0.00489 0.00000 0.08935 0.08946 2.13236 A3 2.11738 -0.00454 0.00000 -0.08744 -0.08652 2.03087 A4 1.75414 -0.00012 0.00000 -0.03440 -0.03562 1.71852 A5 2.07704 0.00032 0.00000 0.00957 0.01023 2.08727 A6 2.12131 -0.00043 0.00000 0.00657 0.00545 2.12676 A7 1.77857 -0.00003 0.00000 0.00705 0.00694 1.78551 A8 1.57594 -0.00036 0.00000 -0.01020 -0.00897 1.56697 A9 1.99419 0.00033 0.00000 0.00127 0.00099 1.99519 A10 1.69249 0.00193 0.00000 0.03532 0.03498 1.72746 A11 2.11154 -0.00086 0.00000 -0.02047 -0.02013 2.09140 A12 2.11257 -0.00014 0.00000 -0.00023 -0.00068 2.11190 A13 1.77185 -0.00034 0.00000 0.00353 0.00429 1.77613 A14 1.57599 -0.00126 0.00000 -0.01987 -0.02001 1.55598 A15 1.99666 0.00085 0.00000 0.01328 0.01319 2.00986 A16 2.10964 -0.00001 0.00000 0.00543 0.00404 2.11368 A17 2.02580 0.00601 0.00000 0.10003 0.10032 2.12612 A18 2.13741 -0.00610 0.00000 -0.10874 -0.10785 2.02956 A19 1.60874 -0.00126 0.00000 -0.04325 -0.04302 1.56572 A20 1.61221 -0.00138 0.00000 -0.07161 -0.07151 1.54070 A21 1.88377 0.00286 0.00000 0.08031 0.07775 1.96151 A22 2.01610 -0.00028 0.00000 -0.02517 -0.02779 1.98831 A23 2.08867 -0.00003 0.00000 0.00913 0.01048 2.09915 A24 2.08624 0.00012 0.00000 0.02699 0.02789 2.11414 A25 1.95073 -0.00291 0.00000 -0.08081 -0.08416 1.86657 A26 1.55758 0.00108 0.00000 0.03247 0.03243 1.59002 A27 1.57648 0.00126 0.00000 0.07130 0.07197 1.64845 A28 2.10100 0.00019 0.00000 -0.01454 -0.01365 2.08734 A29 2.09137 0.00000 0.00000 -0.01854 -0.01723 2.07414 A30 2.00413 0.00016 0.00000 0.02881 0.02672 2.03085 D1 -1.04564 0.00083 0.00000 0.01101 0.01078 -1.03486 D2 -2.96623 0.00082 0.00000 0.02127 0.02190 -2.94432 D3 0.64540 0.00020 0.00000 -0.02157 -0.02145 0.62396 D4 1.96447 -0.00024 0.00000 -0.03527 -0.03702 1.92745 D5 0.04388 -0.00025 0.00000 -0.02501 -0.02590 0.01798 D6 -2.62767 -0.00087 0.00000 -0.06785 -0.06925 -2.69692 D7 -0.05909 0.00164 0.00000 0.09238 0.09337 0.03429 D8 2.93225 0.00040 0.00000 0.05933 0.05912 2.99137 D9 -3.06357 0.00202 0.00000 0.12703 0.12553 -2.93804 D10 -0.07223 0.00079 0.00000 0.09398 0.09127 0.01904 D11 3.04308 -0.00001 0.00000 -0.07439 -0.07592 2.96716 D12 -1.22151 -0.00046 0.00000 -0.10685 -0.10583 -1.32734 D13 0.91018 -0.00018 0.00000 -0.08665 -0.08796 0.82222 D14 -1.09519 0.00028 0.00000 -0.07427 -0.07551 -1.17070 D15 0.92341 -0.00017 0.00000 -0.10673 -0.10542 0.81798 D16 3.05510 0.00011 0.00000 -0.08653 -0.08755 2.96754 D17 0.91013 0.00053 0.00000 -0.07463 -0.07592 0.83421 D18 2.92873 0.00008 0.00000 -0.10709 -0.10583 2.82290 D19 -1.22277 0.00037 0.00000 -0.08689 -0.08796 -1.31073 D20 1.06325 -0.00025 0.00000 0.01333 0.01357 1.07682 D21 -1.91829 -0.00004 0.00000 0.02950 0.02829 -1.89000 D22 2.94725 0.00035 0.00000 0.03468 0.03511 2.98236 D23 -0.03430 0.00057 0.00000 0.05085 0.04983 0.01553 D24 -0.58733 0.00007 0.00000 0.01515 0.01586 -0.57147 D25 2.71431 0.00029 0.00000 0.03132 0.03058 2.74489 D26 -0.91917 0.00034 0.00000 -0.09022 -0.08847 -1.00764 D27 -3.05959 0.00032 0.00000 -0.06990 -0.06834 -3.12793 D28 1.21950 0.00018 0.00000 -0.09786 -0.09836 1.12115 D29 -3.07736 0.00072 0.00000 -0.08106 -0.08018 3.12564 D30 1.06541 0.00070 0.00000 -0.06074 -0.06006 1.00535 D31 -0.93868 0.00056 0.00000 -0.08871 -0.09007 -1.02876 D32 1.19864 0.00017 0.00000 -0.09052 -0.08959 1.10905 D33 -0.94177 0.00015 0.00000 -0.07020 -0.06947 -1.01124 D34 -2.94587 0.00001 0.00000 -0.09816 -0.09948 -3.04535 D35 -0.00100 0.00033 0.00000 0.11311 0.11304 0.11204 D36 1.78914 -0.00019 0.00000 0.09105 0.09115 1.88029 D37 -1.81005 0.00072 0.00000 0.08775 0.08789 -1.72216 D38 -1.80414 0.00001 0.00000 0.10939 0.10912 -1.69502 D39 -0.01400 -0.00050 0.00000 0.08734 0.08723 0.07324 D40 2.66999 0.00040 0.00000 0.08403 0.08397 2.75397 D41 1.80531 0.00055 0.00000 0.08990 0.08987 1.89518 D42 -2.68773 0.00004 0.00000 0.06784 0.06798 -2.61975 D43 -0.00374 0.00094 0.00000 0.06454 0.06473 0.06098 Item Value Threshold Converged? Maximum Force 0.007538 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.237533 0.001800 NO RMS Displacement 0.081228 0.001200 NO Predicted change in Energy=-4.808733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582344 0.898073 1.548166 2 6 0 -0.233242 0.617749 1.564037 3 6 0 -1.146820 3.279413 1.554263 4 6 0 -2.035892 2.215966 1.563458 5 1 0 -2.339389 0.123221 1.357474 6 1 0 -3.098839 2.466794 1.411189 7 6 0 0.319537 1.636952 -0.220913 8 1 0 1.380743 1.493268 0.032348 9 1 0 -0.118974 0.806062 -0.791707 10 6 0 -0.215259 2.911031 -0.287287 11 1 0 0.441259 3.783398 -0.153755 12 1 0 -1.128638 3.073039 -0.878894 13 1 0 -1.521116 4.304219 1.415211 14 1 0 0.110634 -0.407194 1.364602 15 1 0 -0.162985 3.202262 2.048759 16 1 0 0.482316 1.234024 2.132497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378009 0.000000 3 C 2.420846 2.814103 0.000000 4 C 1.393837 2.409117 1.386165 0.000000 5 H 1.099944 2.173265 3.379718 2.124646 0.000000 6 H 2.186185 3.413792 2.119244 1.102704 2.464139 7 C 2.700506 2.128471 2.828273 3.011193 3.442758 8 H 3.381101 2.391141 3.448930 3.813133 4.179997 9 H 2.761326 2.366020 3.560549 3.348015 3.164727 10 C 3.047919 2.947350 2.096382 2.687579 3.871570 11 H 3.913643 3.664301 2.386068 3.397343 4.838669 12 H 3.290433 3.577443 2.441961 2.742767 3.894701 13 H 3.409290 3.907791 1.099846 2.155870 4.260710 14 H 2.145598 1.099334 3.899774 3.395304 2.506792 15 H 2.752174 2.630513 1.103816 2.171654 3.833420 16 H 2.171894 1.102254 2.678069 2.762134 3.129946 6 7 8 9 10 6 H 0.000000 7 C 3.877846 0.000000 8 H 4.787025 1.100428 0.000000 9 H 4.060835 1.099308 1.844036 0.000000 10 C 3.375974 1.383362 2.158574 2.166704 0.000000 11 H 4.088372 2.150943 2.482330 3.096026 1.099941 12 H 3.081186 2.143011 3.102101 2.483185 1.100230 13 H 2.421850 3.630319 4.270192 4.367332 2.558267 14 H 4.308445 2.595387 2.645720 2.484830 3.720963 15 H 3.093000 2.799005 3.060992 3.716444 2.354710 16 H 3.855473 2.393196 2.298914 3.015902 3.025611 11 12 13 14 15 11 H 0.000000 12 H 1.869495 0.000000 13 H 2.565896 2.633013 0.000000 14 H 4.469428 4.322164 4.986240 0.000000 15 H 2.356670 3.085504 1.860164 3.683900 0.000000 16 H 3.424609 3.878869 3.735550 1.849704 2.073014 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 1.387585 0.359351 -0.315253 2 6 0 0.757193 1.284405 0.488357 3 6 0 -0.002478 -1.424556 0.548401 4 6 0 1.025469 -0.985918 -0.271583 5 1 0 2.068609 0.655716 -1.126579 6 1 0 1.415171 -1.716806 -0.999519 7 6 0 -1.232555 1.005390 -0.214098 8 1 0 -1.605813 1.628361 0.612659 9 1 0 -0.959532 1.575328 -1.113601 10 6 0 -1.581022 -0.331060 -0.292601 11 1 0 -2.288959 -0.751618 0.436664 12 1 0 -1.525686 -0.837536 -1.267755 13 1 0 -0.371634 -2.456675 0.458314 14 1 0 0.919666 2.357227 0.311751 15 1 0 -0.203407 -0.937334 1.518273 16 1 0 0.426439 1.037666 1.510455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988754 3.8756012 2.4791645 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 142.3889456989 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967585 0.012341 -0.000120 0.252242 Ang= 29.26 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) = 0.112953540737 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.009083487 0.005177955 0.000710371 2 6 0.004622443 -0.003043393 -0.000843032 3 6 0.003939943 -0.000502304 -0.002266673 4 6 0.000084141 0.011031922 0.000746015 5 1 0.002309489 -0.004183651 -0.000185953 6 1 -0.000911513 -0.006406598 0.000360881 7 6 0.004716936 -0.006324301 -0.000000887 8 1 0.000699293 0.001548083 -0.000370759 9 1 -0.001779811 0.001200011 -0.001270023 10 6 -0.001530295 -0.002436706 0.003090515 11 1 -0.001140685 0.000809606 0.000235089 12 1 0.000302555 0.002097454 0.000830247 13 1 0.000631703 -0.000627039 0.000222094 14 1 0.000519456 0.000036864 -0.000361044 15 1 -0.002089925 0.001468148 0.000341776 16 1 -0.001290243 0.000153948 -0.001238620 ------------------------------------------------------------------- Cartesian Forces: Max 0.011031922 RMS 0.003085048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007277724 RMS 0.001738772 Search for a saddle point. Step number 19 out of a maximum of 99 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 --- -0.10752 -0.00397 0.00699 0.00897 0.01387 Eigenvalues --- 0.01652 0.01715 0.02402 0.02450 0.02807 Eigenvalues --- 0.03023 0.03084 0.03254 0.03543 0.03647 Eigenvalues --- 0.03732 0.04067 0.04674 0.04780 0.05219 Eigenvalues --- 0.06096 0.06645 0.07157 0.07812 0.08805 Eigenvalues --- 0.09474 0.12982 0.14105 0.25463 0.26825 Eigenvalues --- 0.30497 0.31101 0.31439 0.31442 0.31790 Eigenvalues --- 0.31990 0.33908 0.34391 0.35794 0.42756 Eigenvalues --- 0.55297 0.93290 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.59916 0.57260 0.18507 -0.18083 0.15757 D6 R2 D42 D40 R1 1 -0.15223 0.13656 -0.13504 0.12756 -0.10841 RFO step: Lambda0=5.873205889D-05 Lambda=-4.67882511D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.07884818 RMS(Int)= 0.00383440 Iteration 2 RMS(Cart)= 0.00483208 RMS(Int)= 0.00151813 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00151811 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00151811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60406 0.00532 0.00000 0.00352 0.00295 2.60701 R2 2.63397 0.00242 0.00000 0.04978 0.04878 2.68275 R3 2.07859 0.00139 0.00000 0.00396 0.00396 2.08255 R4 4.02223 -0.00087 0.00000 0.00416 0.00431 4.02653 R5 2.07744 0.00019 0.00000 -0.00449 -0.00449 2.07295 R6 2.08296 -0.00139 0.00000 0.00394 0.00394 2.08690 R7 2.61947 0.00094 0.00000 -0.02625 -0.02668 2.59279 R8 3.96159 -0.00129 0.00000 -0.02906 -0.02852 3.93307 R9 2.07841 -0.00083 0.00000 -0.00211 -0.00211 2.07629 R10 2.08591 -0.00181 0.00000 0.01946 0.01946 2.10537 R11 2.08381 -0.00063 0.00000 -0.00317 -0.00317 2.08064 R12 2.07951 0.00039 0.00000 -0.00383 -0.00383 2.07568 R13 2.07739 0.00046 0.00000 -0.00160 -0.00160 2.07579 R14 2.61418 0.00299 0.00000 -0.00026 0.00071 2.61489 R15 2.07859 -0.00001 0.00000 0.00220 0.00220 2.08079 R16 2.07913 -0.00039 0.00000 -0.00266 -0.00266 2.07648 A1 2.10690 0.00112 0.00000 0.00387 0.00533 2.11223 A2 2.13236 -0.00537 0.00000 -0.08046 -0.08107 2.05129 A3 2.03087 0.00418 0.00000 0.07397 0.07270 2.10356 A4 1.71852 0.00092 0.00000 0.04103 0.03856 1.75709 A5 2.08727 0.00050 0.00000 0.01279 0.01144 2.09870 A6 2.12676 -0.00064 0.00000 -0.00490 -0.00335 2.12341 A7 1.78551 -0.00049 0.00000 -0.02695 -0.02418 1.76133 A8 1.56697 -0.00095 0.00000 -0.09601 -0.09726 1.46971 A9 1.99519 0.00029 0.00000 0.02310 0.02008 2.01527 A10 1.72746 -0.00034 0.00000 -0.03458 -0.03654 1.69092 A11 2.09140 0.00007 0.00000 0.00648 0.00561 2.09701 A12 2.11190 0.00027 0.00000 0.01549 0.01705 2.12894 A13 1.77613 0.00067 0.00000 0.01422 0.01698 1.79312 A14 1.55598 0.00031 0.00000 0.02451 0.02358 1.57956 A15 2.00986 -0.00058 0.00000 -0.02281 -0.02313 1.98672 A16 2.11368 -0.00092 0.00000 -0.02005 -0.01882 2.09486 A17 2.12612 -0.00638 0.00000 -0.12323 -0.12417 2.00195 A18 2.02956 0.00728 0.00000 0.14426 0.14373 2.17329 A19 1.56572 0.00175 0.00000 0.04421 0.04482 1.61054 A20 1.54070 0.00242 0.00000 0.01426 0.01461 1.55531 A21 1.96151 -0.00324 0.00000 -0.06727 -0.07078 1.89074 A22 1.98831 0.00121 0.00000 0.03678 0.03613 2.02444 A23 2.09915 -0.00017 0.00000 -0.01530 -0.01578 2.08337 A24 2.11414 -0.00119 0.00000 -0.01178 -0.01064 2.10350 A25 1.86657 0.00425 0.00000 0.05605 0.05146 1.91803 A26 1.59002 -0.00189 0.00000 -0.06414 -0.06234 1.52768 A27 1.64845 -0.00264 0.00000 -0.01026 -0.00979 1.63866 A28 2.08734 0.00014 0.00000 0.01224 0.01229 2.09963 A29 2.07414 0.00070 0.00000 0.01830 0.01952 2.09365 A30 2.03085 -0.00087 0.00000 -0.02560 -0.02668 2.00417 D1 -1.03486 0.00040 0.00000 0.00095 0.00489 -1.02997 D2 -2.94432 0.00021 0.00000 0.00197 0.00409 -2.94024 D3 0.62396 -0.00028 0.00000 -0.08864 -0.08755 0.53641 D4 1.92745 0.00032 0.00000 -0.00934 -0.00674 1.92071 D5 0.01798 0.00014 0.00000 -0.00832 -0.00754 0.01044 D6 -2.69692 -0.00035 0.00000 -0.09893 -0.09917 -2.79609 D7 0.03429 -0.00137 0.00000 0.01430 0.01415 0.04844 D8 2.99137 -0.00081 0.00000 0.03569 0.03329 3.02466 D9 -2.93804 -0.00037 0.00000 0.03892 0.04149 -2.89655 D10 0.01904 0.00019 0.00000 0.06031 0.06063 0.07967 D11 2.96716 -0.00094 0.00000 -0.15692 -0.15625 2.81091 D12 -1.32734 0.00016 0.00000 -0.12194 -0.12074 -1.44808 D13 0.82222 -0.00076 0.00000 -0.14393 -0.14096 0.68126 D14 -1.17070 -0.00023 0.00000 -0.13718 -0.13833 -1.30903 D15 0.81798 0.00087 0.00000 -0.10220 -0.10281 0.71517 D16 2.96754 -0.00005 0.00000 -0.12419 -0.12304 2.84450 D17 0.83421 -0.00021 0.00000 -0.13895 -0.13835 0.69586 D18 2.82290 0.00090 0.00000 -0.10397 -0.10284 2.72006 D19 -1.31073 -0.00002 0.00000 -0.12596 -0.12306 -1.43379 D20 1.07682 -0.00135 0.00000 -0.00771 -0.01169 1.06513 D21 -1.89000 -0.00055 0.00000 -0.00186 -0.00393 -1.89394 D22 2.98236 -0.00075 0.00000 -0.01103 -0.01335 2.96901 D23 0.01553 0.00006 0.00000 -0.00518 -0.00559 0.00994 D24 -0.57147 -0.00156 0.00000 -0.01866 -0.02007 -0.59155 D25 2.74489 -0.00075 0.00000 -0.01281 -0.01231 2.73257 D26 -1.00764 -0.00015 0.00000 -0.15229 -0.15478 -1.16242 D27 -3.12793 -0.00048 0.00000 -0.15338 -0.15382 3.00143 D28 1.12115 0.00074 0.00000 -0.12085 -0.12215 0.99900 D29 3.12564 -0.00032 0.00000 -0.15168 -0.15321 2.97243 D30 1.00535 -0.00066 0.00000 -0.15278 -0.15225 0.85310 D31 -1.02876 0.00057 0.00000 -0.12024 -0.12058 -1.14934 D32 1.10905 0.00015 0.00000 -0.13496 -0.13671 0.97234 D33 -1.01124 -0.00018 0.00000 -0.13606 -0.13576 -1.14699 D34 -3.04535 0.00104 0.00000 -0.10352 -0.10408 3.13376 D35 0.11204 -0.00054 0.00000 0.16720 0.16700 0.27904 D36 1.88029 -0.00007 0.00000 0.12965 0.12860 2.00889 D37 -1.72216 -0.00038 0.00000 0.13477 0.13427 -1.58789 D38 -1.69502 -0.00043 0.00000 0.16595 0.16658 -1.52844 D39 0.07324 0.00003 0.00000 0.12840 0.12818 0.20142 D40 2.75397 -0.00027 0.00000 0.13352 0.13385 2.88782 D41 1.89518 -0.00036 0.00000 0.13158 0.13198 2.02716 D42 -2.61975 0.00011 0.00000 0.09403 0.09358 -2.52617 D43 0.06098 -0.00020 0.00000 0.09915 0.09925 0.16023 Item Value Threshold Converged? Maximum Force 0.007278 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.303131 0.001800 NO RMS Displacement 0.078893 0.001200 NO Predicted change in Energy=-3.434451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620759 0.939739 1.532865 2 6 0 -0.281531 0.608658 1.541121 3 6 0 -1.107590 3.302506 1.568972 4 6 0 -2.039517 2.295544 1.575806 5 1 0 -2.342318 0.137919 1.307201 6 1 0 -3.122593 2.446879 1.448108 7 6 0 0.387032 1.624941 -0.208246 8 1 0 1.435207 1.588625 0.118086 9 1 0 0.041436 0.775583 -0.813036 10 6 0 -0.260542 2.845893 -0.276506 11 1 0 0.310973 3.783316 -0.192605 12 1 0 -1.212261 2.932660 -0.818833 13 1 0 -1.424154 4.346530 1.438578 14 1 0 0.035298 -0.417777 1.318940 15 1 0 -0.115188 3.191386 2.062979 16 1 0 0.467498 1.235876 2.056018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379571 0.000000 3 C 2.418122 2.817794 0.000000 4 C 1.419651 2.436659 1.372045 0.000000 5 H 1.102038 2.126772 3.407006 2.195264 0.000000 6 H 2.129357 3.385165 2.192474 1.101027 2.441307 7 C 2.744484 2.130749 2.864720 3.085562 3.457914 8 H 3.429516 2.435683 3.392385 3.833849 4.217611 9 H 2.879773 2.382064 3.657808 3.513861 3.253353 10 C 2.959297 2.882608 2.081292 2.626538 3.764976 11 H 3.846397 3.665422 2.312283 3.296293 4.751663 12 H 3.109516 3.440441 2.418544 2.612388 3.688853 13 H 3.413761 3.909960 1.098727 2.145704 4.309605 14 H 2.152008 1.096957 3.899899 3.425340 2.441720 15 H 2.760015 2.640169 1.114115 2.177823 3.854215 16 H 2.173063 1.104339 2.643685 2.763806 3.108264 6 7 8 9 10 6 H 0.000000 7 C 3.966933 0.000000 8 H 4.824842 1.098400 0.000000 9 H 4.232857 1.098461 1.862961 0.000000 10 C 3.365240 1.383740 2.147555 2.159917 0.000000 11 H 4.033284 2.159772 2.485378 3.082864 1.101105 12 H 3.004059 2.154225 3.113413 2.494950 1.098825 13 H 2.548226 3.660529 4.186369 4.468712 2.558792 14 H 4.265585 2.574628 2.725334 2.443249 3.644792 15 H 3.158614 2.804360 2.958915 3.759269 2.369322 16 H 3.837295 2.298856 2.194647 2.936813 2.926238 11 12 13 14 15 11 H 0.000000 12 H 1.853651 0.000000 13 H 2.447168 2.672046 0.000000 14 H 4.473248 4.165562 4.984268 0.000000 15 H 2.370580 3.094406 1.854083 3.688129 0.000000 16 H 3.401508 3.737036 3.692660 1.861357 2.040488 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 1.135765 0.855611 -0.311786 2 6 0 0.185179 1.471371 0.475896 3 6 0 0.548271 -1.321636 0.561002 4 6 0 1.340027 -0.547888 -0.249519 5 1 0 1.596865 1.453285 -1.114694 6 1 0 2.039507 -0.944886 -1.001438 7 6 0 -1.575818 0.457863 -0.165807 8 1 0 -2.128318 0.755290 0.735727 9 1 0 -1.640579 1.146462 -1.019186 10 6 0 -1.263549 -0.875946 -0.361194 11 1 0 -1.721829 -1.652203 0.271132 12 1 0 -0.931358 -1.222637 -1.349562 13 1 0 0.592134 -2.417320 0.492051 14 1 0 -0.095878 2.515041 0.288620 15 1 0 0.156201 -0.947186 1.534306 16 1 0 -0.086003 1.077901 1.471490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803196 3.9096480 2.4908927 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 142.5046517155 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979389 -0.007541 0.005565 -0.201767 Ang= -23.31 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) = 0.115052114410 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.001765107 0.012206079 0.000474927 2 6 0.001277525 0.004697448 -0.000287224 3 6 0.005895575 0.007405970 0.005699159 4 6 -0.001185540 -0.035355525 0.001575941 5 1 -0.003384770 0.003964232 0.001886414 6 1 0.001762132 0.007134069 -0.000654774 7 6 -0.003394286 0.004138640 -0.002159766 8 1 0.001526703 -0.000788454 -0.001814684 9 1 -0.000621967 -0.000483143 0.000897876 10 6 0.005085215 0.001333743 -0.004320653 11 1 0.001055752 -0.000134640 -0.000020871 12 1 -0.000012965 -0.000152940 -0.002064330 13 1 -0.000519490 0.000664862 -0.000229524 14 1 0.000498977 -0.000983993 0.001346540 15 1 -0.007482765 0.000100000 -0.003336904 16 1 -0.002265203 -0.003746347 0.003007871 ------------------------------------------------------------------- Cartesian Forces: Max 0.035355525 RMS 0.006173050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018064616 RMS 0.002972364 Search for a saddle point. Step number 20 out of a maximum of 99 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 --- -0.10722 -0.00482 0.00720 0.00949 0.01386 Eigenvalues --- 0.01635 0.01726 0.02429 0.02527 0.02801 Eigenvalues --- 0.03049 0.03074 0.03260 0.03515 0.03660 Eigenvalues --- 0.03744 0.04221 0.04680 0.04809 0.05557 Eigenvalues --- 0.06100 0.06769 0.07401 0.07878 0.09337 Eigenvalues --- 0.09769 0.12804 0.14153 0.25573 0.26909 Eigenvalues --- 0.30494 0.31163 0.31429 0.31440 0.31790 Eigenvalues --- 0.31994 0.33915 0.34392 0.36111 0.42751 Eigenvalues --- 0.55097 0.93190 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D6 1 -0.60135 -0.57075 -0.18483 0.18260 0.15628 D25 R2 D42 D40 R1 1 -0.15530 -0.13476 0.13443 -0.12930 0.11335 RFO step: Lambda0=7.977495046D-06 Lambda=-6.94788784D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.08061955 RMS(Int)= 0.00373414 Iteration 2 RMS(Cart)= 0.00426434 RMS(Int)= 0.00098715 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00098714 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60701 -0.00002 0.00000 0.01273 0.01234 2.61935 R2 2.68275 -0.01806 0.00000 -0.08004 -0.07965 2.60310 R3 2.08255 -0.00105 0.00000 0.00330 0.00330 2.08585 R4 4.02653 0.00535 0.00000 0.10424 0.10426 4.13080 R5 2.07295 0.00079 0.00000 0.00616 0.00616 2.07911 R6 2.08690 -0.00226 0.00000 -0.03014 -0.03014 2.05676 R7 2.59279 0.00744 0.00000 0.04868 0.04945 2.64224 R8 3.93307 0.00494 0.00000 0.04803 0.04757 3.98064 R9 2.07629 0.00081 0.00000 0.00004 0.00004 2.07634 R10 2.10537 -0.00815 0.00000 -0.06085 -0.06085 2.04452 R11 2.08064 -0.00068 0.00000 -0.00187 -0.00187 2.07877 R12 2.07568 0.00094 0.00000 0.00232 0.00232 2.07799 R13 2.07579 0.00007 0.00000 0.00146 0.00146 2.07725 R14 2.61489 -0.00199 0.00000 -0.00238 -0.00248 2.61241 R15 2.08079 0.00043 0.00000 -0.00010 -0.00010 2.08069 R16 2.07648 0.00102 0.00000 0.00395 0.00395 2.08043 A1 2.11223 0.00079 0.00000 0.03840 0.03746 2.14968 A2 2.05129 0.00511 0.00000 0.05975 0.06016 2.11145 A3 2.10356 -0.00577 0.00000 -0.09777 -0.09734 2.00622 A4 1.75709 0.00038 0.00000 0.01310 0.01064 1.76773 A5 2.09870 -0.00010 0.00000 -0.01616 -0.01632 2.08238 A6 2.12341 -0.00042 0.00000 -0.00309 -0.00489 2.11852 A7 1.76133 0.00031 0.00000 0.01355 0.01497 1.77630 A8 1.46971 0.00280 0.00000 0.05920 0.05978 1.52949 A9 2.01527 -0.00060 0.00000 -0.00767 -0.00939 2.00588 A10 1.69092 0.00126 0.00000 -0.00446 -0.00558 1.68534 A11 2.09701 0.00103 0.00000 0.00645 0.00629 2.10330 A12 2.12894 -0.00172 0.00000 -0.02780 -0.02751 2.10143 A13 1.79312 -0.00099 0.00000 0.00051 0.00203 1.79515 A14 1.57956 0.00012 0.00000 0.02082 0.02022 1.59979 A15 1.98672 0.00043 0.00000 0.01417 0.01399 2.00072 A16 2.09486 0.00147 0.00000 0.00858 0.00852 2.10338 A17 2.00195 0.00685 0.00000 0.12269 0.12188 2.12383 A18 2.17329 -0.00835 0.00000 -0.13651 -0.13622 2.03707 A19 1.61054 -0.00009 0.00000 0.04903 0.04976 1.66030 A20 1.55531 -0.00081 0.00000 -0.02612 -0.02462 1.53070 A21 1.89074 0.00121 0.00000 -0.00933 -0.01261 1.87812 A22 2.02444 -0.00038 0.00000 0.01658 0.01672 2.04116 A23 2.08337 0.00045 0.00000 -0.00620 -0.00577 2.07760 A24 2.10350 -0.00025 0.00000 -0.01432 -0.01474 2.08876 A25 1.91803 -0.00409 0.00000 -0.01502 -0.01846 1.89957 A26 1.52768 0.00246 0.00000 -0.00988 -0.00758 1.52011 A27 1.63866 0.00213 0.00000 0.01765 0.01859 1.65725 A28 2.09963 0.00069 0.00000 0.02428 0.02407 2.12370 A29 2.09365 -0.00092 0.00000 0.00180 0.00252 2.09617 A30 2.00417 0.00020 0.00000 -0.02439 -0.02454 1.97963 D1 -1.02997 -0.00058 0.00000 0.03380 0.03454 -0.99543 D2 -2.94024 -0.00118 0.00000 0.01477 0.01575 -2.92449 D3 0.53641 0.00291 0.00000 0.11171 0.11139 0.64781 D4 1.92071 -0.00037 0.00000 0.02528 0.02550 1.94621 D5 0.01044 -0.00098 0.00000 0.00624 0.00671 0.01715 D6 -2.79609 0.00311 0.00000 0.10318 0.10236 -2.69373 D7 0.04844 0.00124 0.00000 0.03287 0.03322 0.08166 D8 3.02466 0.00024 0.00000 -0.01310 -0.01596 3.00870 D9 -2.89655 -0.00017 0.00000 0.02397 0.02555 -2.87100 D10 0.07967 -0.00118 0.00000 -0.02199 -0.02363 0.05604 D11 2.81091 0.00039 0.00000 -0.13605 -0.13588 2.67503 D12 -1.44808 -0.00002 0.00000 -0.12031 -0.12050 -1.56858 D13 0.68126 -0.00037 0.00000 -0.14734 -0.14719 0.53407 D14 -1.30903 0.00053 0.00000 -0.14394 -0.14414 -1.45316 D15 0.71517 0.00012 0.00000 -0.12820 -0.12876 0.58641 D16 2.84450 -0.00023 0.00000 -0.15524 -0.15544 2.68906 D17 0.69586 0.00037 0.00000 -0.14226 -0.14225 0.55362 D18 2.72006 -0.00004 0.00000 -0.12652 -0.12687 2.59319 D19 -1.43379 -0.00039 0.00000 -0.15355 -0.15356 -1.58735 D20 1.06513 0.00086 0.00000 -0.01785 -0.01890 1.04623 D21 -1.89394 0.00033 0.00000 0.00524 0.00281 -1.89113 D22 2.96901 0.00083 0.00000 -0.01805 -0.01808 2.95093 D23 0.00994 0.00030 0.00000 0.00504 0.00363 0.01357 D24 -0.59155 0.00022 0.00000 -0.03496 -0.03453 -0.62608 D25 2.73257 -0.00031 0.00000 -0.01187 -0.01282 2.71976 D26 -1.16242 0.00256 0.00000 -0.07957 -0.07973 -1.24215 D27 3.00143 0.00153 0.00000 -0.09923 -0.09960 2.90183 D28 0.99900 0.00123 0.00000 -0.07395 -0.07418 0.92481 D29 2.97243 0.00131 0.00000 -0.08504 -0.08508 2.88735 D30 0.85310 0.00028 0.00000 -0.10469 -0.10495 0.74815 D31 -1.14934 -0.00002 0.00000 -0.07941 -0.07953 -1.22887 D32 0.97234 0.00094 0.00000 -0.10497 -0.10505 0.86729 D33 -1.14699 -0.00008 0.00000 -0.12463 -0.12492 -1.27192 D34 3.13376 -0.00039 0.00000 -0.09935 -0.09951 3.03425 D35 0.27904 -0.00068 0.00000 0.13036 0.12911 0.40814 D36 2.00889 0.00005 0.00000 0.11945 0.11821 2.12710 D37 -1.58789 0.00002 0.00000 0.11747 0.11716 -1.47073 D38 -1.52844 -0.00158 0.00000 0.07853 0.07839 -1.45005 D39 0.20142 -0.00085 0.00000 0.06762 0.06749 0.26891 D40 2.88782 -0.00087 0.00000 0.06565 0.06645 2.95426 D41 2.02716 -0.00100 0.00000 0.08544 0.08463 2.11178 D42 -2.52617 -0.00027 0.00000 0.07453 0.07373 -2.45244 D43 0.16023 -0.00030 0.00000 0.07256 0.07268 0.23291 Item Value Threshold Converged? Maximum Force 0.018065 0.000450 NO RMS Force 0.002972 0.000300 NO Maximum Displacement 0.279600 0.001800 NO RMS Displacement 0.080703 0.001200 NO Predicted change in Energy=-4.978248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.620578 0.948449 1.544299 2 6 0 -0.288009 0.567135 1.533007 3 6 0 -1.090229 3.299251 1.574206 4 6 0 -2.027838 2.262662 1.611302 5 1 0 -2.420684 0.224341 1.312276 6 1 0 -3.084148 2.546893 1.495088 7 6 0 0.456157 1.664522 -0.204872 8 1 0 1.494032 1.724066 0.153526 9 1 0 0.189394 0.790389 -0.815645 10 6 0 -0.283901 2.827096 -0.313674 11 1 0 0.192514 3.819586 -0.296166 12 1 0 -1.255109 2.816914 -0.832002 13 1 0 -1.415265 4.341155 1.447553 14 1 0 -0.026562 -0.469412 1.272819 15 1 0 -0.125760 3.182464 2.050336 16 1 0 0.456978 1.092765 2.127396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386098 0.000000 3 C 2.410070 2.847757 0.000000 4 C 1.377500 2.430628 1.398215 0.000000 5 H 1.103783 2.171298 3.360624 2.097260 0.000000 6 H 2.167829 3.426263 2.132608 1.100038 2.422365 7 C 2.808057 2.185924 2.868583 3.134723 3.556975 8 H 3.498089 2.533205 3.343343 3.849515 4.349353 9 H 2.978308 2.407056 3.693672 3.601913 3.414815 10 C 2.961095 2.918505 2.106463 2.658089 3.739504 11 H 3.862388 3.762342 2.326901 3.315480 4.726698 12 H 3.044919 3.404417 2.459607 2.621839 3.560607 13 H 3.400289 3.939700 1.098750 2.173060 4.239967 14 H 2.150562 1.100219 3.927473 3.403514 2.492924 15 H 2.735211 2.670937 1.081915 2.157936 3.816006 16 H 2.162653 1.088389 2.751082 2.794517 3.114405 6 7 8 9 10 6 H 0.000000 7 C 4.025196 0.000000 8 H 4.841133 1.099627 0.000000 9 H 4.375028 1.099233 1.874333 0.000000 10 C 3.345373 1.382426 2.143827 2.150385 0.000000 11 H 3.945232 2.173049 2.507464 3.073419 1.101052 12 H 2.972145 2.156323 3.118230 2.488706 1.100914 13 H 2.450879 3.660203 4.121609 4.506099 2.583463 14 H 4.300737 2.640125 2.894196 2.448554 3.667444 15 H 3.076412 2.780061 2.889384 3.746357 2.395797 16 H 3.879932 2.401329 2.317366 2.970610 3.084742 11 12 13 14 15 11 H 0.000000 12 H 1.840675 0.000000 13 H 2.428485 2.746876 0.000000 14 H 4.572222 4.091398 5.010048 0.000000 15 H 2.452202 3.117199 1.835411 3.735047 0.000000 16 H 3.657752 3.829095 3.810448 1.845132 2.170798 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 1.190677 0.771350 -0.322035 2 6 0 0.281108 1.494046 0.434050 3 6 0 0.471121 -1.343485 0.582481 4 6 0 1.329403 -0.596035 -0.229722 5 1 0 1.720244 1.236757 -1.171324 6 1 0 1.968453 -1.160232 -0.924977 7 6 0 -1.597959 0.518750 -0.110162 8 1 0 -2.112163 0.764401 0.830279 9 1 0 -1.686063 1.245044 -0.930558 10 6 0 -1.315380 -0.804242 -0.394667 11 1 0 -1.797767 -1.629114 0.152328 12 1 0 -0.964935 -1.090522 -1.398282 13 1 0 0.461011 -2.440550 0.522507 14 1 0 0.074444 2.542180 0.171018 15 1 0 0.116298 -0.939917 1.521509 16 1 0 0.066658 1.229650 1.467828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3783561 3.8071870 2.4459573 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 142.0472076568 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.005658 -0.002434 0.026794 Ang= 3.15 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) = 0.116591027349 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.003648569 -0.020395430 -0.002921588 2 6 -0.009825163 -0.001616317 -0.005263730 3 6 -0.017302238 -0.009477963 -0.002595764 4 6 0.009460862 0.036501083 -0.001015416 5 1 0.003207675 -0.005137050 0.000679062 6 1 -0.002422712 -0.004454679 0.000105939 7 6 -0.006046312 0.002157347 0.002486087 8 1 -0.000714541 -0.002613026 -0.000591087 9 1 0.000216104 -0.001397826 0.003319634 10 6 0.000317442 0.004469180 -0.000470634 11 1 0.002359528 -0.001075272 0.002108590 12 1 0.000653124 -0.001282445 -0.001145082 13 1 -0.001442757 -0.000701476 -0.000755172 14 1 0.000201168 0.001149915 -0.000345521 15 1 0.012451927 -0.001182161 0.004140218 16 1 0.005237324 0.005056122 0.002264463 ------------------------------------------------------------------- Cartesian Forces: Max 0.036501083 RMS 0.007618003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020967565 RMS 0.003594596 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10706 -0.00827 0.00747 0.00935 0.01392 Eigenvalues --- 0.01654 0.01722 0.02443 0.02581 0.02814 Eigenvalues --- 0.03049 0.03090 0.03264 0.03538 0.03668 Eigenvalues --- 0.04104 0.04290 0.04682 0.04880 0.05804 Eigenvalues --- 0.06280 0.06897 0.07450 0.07907 0.09335 Eigenvalues --- 0.10890 0.12788 0.14151 0.25752 0.27454 Eigenvalues --- 0.30482 0.31309 0.31440 0.31624 0.31789 Eigenvalues --- 0.32024 0.33947 0.34391 0.37549 0.42703 Eigenvalues --- 0.54765 0.92984 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.60463 0.57106 0.18090 -0.17923 0.15530 D6 R2 D40 D42 R1 1 -0.15077 0.13177 0.13175 -0.13135 -0.11563 RFO step: Lambda0=5.188544397D-05 Lambda=-8.83873768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.07712584 RMS(Int)= 0.00355620 Iteration 2 RMS(Cart)= 0.00465254 RMS(Int)= 0.00112555 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00112552 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61935 -0.00795 0.00000 -0.02134 -0.02106 2.59829 R2 2.60310 0.02097 0.00000 0.07869 0.07964 2.68274 R3 2.08585 0.00090 0.00000 0.00030 0.00030 2.08615 R4 4.13080 -0.00577 0.00000 -0.07589 -0.07561 4.05519 R5 2.07911 -0.00095 0.00000 0.00073 0.00073 2.07985 R6 2.05676 0.00726 0.00000 0.04443 0.04443 2.10118 R7 2.64224 -0.01186 0.00000 -0.03800 -0.03738 2.60486 R8 3.98064 -0.00081 0.00000 0.00371 0.00258 3.98322 R9 2.07634 -0.00015 0.00000 -0.00182 -0.00182 2.07452 R10 2.04452 0.01305 0.00000 0.06545 0.06545 2.10998 R11 2.07877 0.00116 0.00000 0.00258 0.00258 2.08135 R12 2.07799 -0.00101 0.00000 0.00164 0.00164 2.07964 R13 2.07725 -0.00079 0.00000 -0.00433 -0.00433 2.07292 R14 2.61241 -0.00138 0.00000 -0.00607 -0.00667 2.60574 R15 2.08069 0.00009 0.00000 -0.00205 -0.00205 2.07864 R16 2.08043 -0.00003 0.00000 -0.00038 -0.00038 2.08005 A1 2.14968 -0.00420 0.00000 -0.04453 -0.04704 2.10264 A2 2.11145 -0.00391 0.00000 -0.04040 -0.03963 2.07182 A3 2.00622 0.00808 0.00000 0.09117 0.09247 2.09869 A4 1.76773 0.00024 0.00000 0.02960 0.02853 1.79626 A5 2.08238 -0.00076 0.00000 -0.01563 -0.01442 2.06796 A6 2.11852 0.00113 0.00000 0.03022 0.02913 2.14765 A7 1.77630 0.00049 0.00000 0.00123 0.00077 1.77707 A8 1.52949 -0.00233 0.00000 -0.01663 -0.01580 1.51369 A9 2.00588 0.00032 0.00000 -0.02045 -0.02055 1.98534 A10 1.68534 0.00072 0.00000 0.00806 0.00687 1.69221 A11 2.10330 -0.00067 0.00000 0.01247 0.01323 2.11653 A12 2.10143 0.00047 0.00000 -0.01052 -0.01145 2.08998 A13 1.79515 -0.00054 0.00000 -0.01977 -0.01936 1.77579 A14 1.59979 -0.00099 0.00000 -0.03772 -0.03744 1.56235 A15 2.00072 0.00054 0.00000 0.01741 0.01658 2.01729 A16 2.10338 0.00061 0.00000 -0.00090 -0.00289 2.10049 A17 2.12383 -0.00521 0.00000 -0.07329 -0.07268 2.05115 A18 2.03707 0.00472 0.00000 0.07942 0.08048 2.11755 A19 1.66030 -0.00244 0.00000 -0.01531 -0.01530 1.64500 A20 1.53070 -0.00304 0.00000 -0.07919 -0.07842 1.45228 A21 1.87812 0.00402 0.00000 0.06281 0.06014 1.93826 A22 2.04116 -0.00123 0.00000 -0.03974 -0.04126 1.99990 A23 2.07760 -0.00031 0.00000 -0.00056 0.00061 2.07821 A24 2.08876 0.00200 0.00000 0.04963 0.04964 2.13840 A25 1.89957 -0.00223 0.00000 -0.10592 -0.10829 1.79128 A26 1.52011 0.00107 0.00000 0.02890 0.02853 1.54864 A27 1.65725 0.00159 0.00000 0.09077 0.08956 1.74681 A28 2.12370 -0.00072 0.00000 -0.01028 -0.00971 2.11400 A29 2.09617 -0.00065 0.00000 -0.02816 -0.02613 2.07005 A30 1.97963 0.00139 0.00000 0.04038 0.03784 2.01746 D1 -0.99543 0.00116 0.00000 0.05979 0.05855 -0.93688 D2 -2.92449 0.00072 0.00000 0.04494 0.04476 -2.87973 D3 0.64781 -0.00119 0.00000 0.06580 0.06557 0.71338 D4 1.94621 0.00184 0.00000 0.10889 0.10717 2.05338 D5 0.01715 0.00140 0.00000 0.09405 0.09337 0.11053 D6 -2.69373 -0.00051 0.00000 0.11491 0.11419 -2.57955 D7 0.08166 -0.00065 0.00000 -0.01549 -0.01477 0.06688 D8 3.00870 0.00063 0.00000 0.02349 0.02319 3.03189 D9 -2.87100 -0.00013 0.00000 -0.04908 -0.05004 -2.92104 D10 0.05604 0.00115 0.00000 -0.01010 -0.01208 0.04396 D11 2.67503 0.00171 0.00000 -0.09489 -0.09651 2.57852 D12 -1.56858 0.00023 0.00000 -0.14116 -0.14141 -1.70998 D13 0.53407 0.00186 0.00000 -0.10711 -0.10958 0.42449 D14 -1.45316 0.00116 0.00000 -0.10015 -0.10084 -1.55400 D15 0.58641 -0.00032 0.00000 -0.14641 -0.14573 0.44068 D16 2.68906 0.00131 0.00000 -0.11237 -0.11391 2.57515 D17 0.55362 0.00102 0.00000 -0.12451 -0.12509 0.42853 D18 2.59319 -0.00046 0.00000 -0.17077 -0.16998 2.42321 D19 -1.58735 0.00117 0.00000 -0.13672 -0.13816 -1.72550 D20 1.04623 0.00038 0.00000 0.03620 0.03685 1.08308 D21 -1.89113 0.00032 0.00000 0.01679 0.01602 -1.87511 D22 2.95093 -0.00001 0.00000 0.02177 0.02236 2.97329 D23 0.01357 -0.00007 0.00000 0.00237 0.00153 0.01510 D24 -0.62608 0.00102 0.00000 0.07743 0.07840 -0.54768 D25 2.71976 0.00096 0.00000 0.05802 0.05757 2.77732 D26 -1.24215 0.00017 0.00000 -0.09788 -0.09535 -1.33750 D27 2.90183 0.00089 0.00000 -0.08095 -0.07950 2.82233 D28 0.92481 -0.00056 0.00000 -0.12196 -0.12321 0.80160 D29 2.88735 0.00079 0.00000 -0.10828 -0.10618 2.78117 D30 0.74815 0.00151 0.00000 -0.09135 -0.09033 0.65782 D31 -1.22887 0.00006 0.00000 -0.13236 -0.13404 -1.36291 D32 0.86729 0.00057 0.00000 -0.11341 -0.11173 0.75555 D33 -1.27192 0.00129 0.00000 -0.09648 -0.09588 -1.36780 D34 3.03425 -0.00016 0.00000 -0.13749 -0.13959 2.89466 D35 0.40814 -0.00038 0.00000 0.11599 0.11511 0.52325 D36 2.12710 -0.00086 0.00000 0.07624 0.07596 2.20306 D37 -1.47073 -0.00046 0.00000 0.09130 0.09046 -1.38027 D38 -1.45005 0.00011 0.00000 0.09309 0.09266 -1.35739 D39 0.26891 -0.00037 0.00000 0.05334 0.05351 0.32242 D40 2.95426 0.00003 0.00000 0.06840 0.06801 3.02227 D41 2.11178 -0.00081 0.00000 0.07804 0.07758 2.18937 D42 -2.45244 -0.00129 0.00000 0.03829 0.03844 -2.41401 D43 0.23291 -0.00089 0.00000 0.05335 0.05293 0.28584 Item Value Threshold Converged? Maximum Force 0.020968 0.000450 NO RMS Force 0.003595 0.000300 NO Maximum Displacement 0.274855 0.001800 NO RMS Displacement 0.078134 0.001200 NO Predicted change in Energy=-5.651407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653828 0.936360 1.532018 2 6 0 -0.329357 0.569215 1.493519 3 6 0 -1.052955 3.288059 1.569765 4 6 0 -2.019285 2.305908 1.610546 5 1 0 -2.423316 0.164739 1.355452 6 1 0 -3.089886 2.552303 1.531864 7 6 0 0.440977 1.723255 -0.143468 8 1 0 1.442510 1.834025 0.298973 9 1 0 0.289224 0.791334 -0.701834 10 6 0 -0.324607 2.849652 -0.359031 11 1 0 0.131499 3.850194 -0.387580 12 1 0 -1.274815 2.744532 -0.904585 13 1 0 -1.321541 4.347950 1.471641 14 1 0 -0.077789 -0.456636 1.184198 15 1 0 -0.038237 3.084622 1.988869 16 1 0 0.452399 1.052765 2.119102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374955 0.000000 3 C 2.427541 2.814519 0.000000 4 C 1.419642 2.426037 1.378433 0.000000 5 H 1.103941 2.137131 3.417447 2.193836 0.000000 6 H 2.161835 3.399210 2.166070 1.101403 2.485135 7 C 2.795472 2.145915 2.759640 3.077164 3.588859 8 H 3.451595 2.483183 3.155388 3.731879 4.341344 9 H 2.964217 2.291627 3.632526 3.601423 3.461636 10 C 3.000597 2.938088 2.107830 2.654586 3.814812 11 H 3.919525 3.809954 2.355871 3.317107 4.811218 12 H 3.057805 3.372951 2.543040 2.659419 3.616926 13 H 3.428265 3.906884 1.097787 2.162424 4.327431 14 H 2.131975 1.100607 3.888747 3.403355 2.432474 15 H 2.726514 2.580193 1.116552 2.161961 3.823027 16 H 2.189614 1.111898 2.750345 2.817484 3.105074 6 7 8 9 10 6 H 0.000000 7 C 3.995128 0.000000 8 H 4.751690 1.100497 0.000000 9 H 4.416878 1.096940 1.849023 0.000000 10 C 3.363134 1.378897 2.141768 2.175081 0.000000 11 H 3.968137 2.163155 2.501009 3.079003 1.099969 12 H 3.044293 2.136878 3.108284 2.510440 1.100715 13 H 2.520917 3.550220 3.915986 4.468565 2.567125 14 H 4.271688 2.604562 2.888262 2.291123 3.657051 15 H 3.131259 2.574845 2.571450 3.550533 2.376943 16 H 3.891175 2.359854 2.214397 2.837720 3.158114 11 12 13 14 15 11 H 0.000000 12 H 1.862122 0.000000 13 H 2.411594 2.866981 0.000000 14 H 4.589453 4.005417 4.971276 0.000000 15 H 2.502483 3.164943 1.873603 3.631745 0.000000 16 H 3.769886 3.871437 3.797935 1.852954 2.094308 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 1.379170 0.427922 -0.332131 2 6 0 0.674359 1.357290 0.395892 3 6 0 0.059644 -1.381295 0.605175 4 6 0 1.096666 -0.956810 -0.197617 5 1 0 2.062371 0.781726 -1.123804 6 1 0 1.614482 -1.650397 -0.878713 7 6 0 -1.366350 0.883256 -0.068593 8 1 0 -1.747224 1.186510 0.918354 9 1 0 -1.257048 1.704425 -0.787628 10 6 0 -1.492452 -0.432908 -0.459958 11 1 0 -2.209045 -1.106424 0.032792 12 1 0 -1.214290 -0.705537 -1.489460 13 1 0 -0.273021 -2.427454 0.600658 14 1 0 0.734173 2.414456 0.095628 15 1 0 -0.215634 -0.791749 1.512559 16 1 0 0.399022 1.209718 1.463005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4223343 3.8293858 2.4788515 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 142.2905089787 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990436 0.001760 0.004654 0.137885 Ang= 15.86 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) = 0.117985000970 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.004185998 0.019557570 0.002438205 2 6 0.008228725 -0.004071749 0.008720836 3 6 0.004855686 -0.002397730 0.003650269 4 6 0.000427845 -0.021012751 -0.000824223 5 1 -0.000872233 0.004903786 -0.001226792 6 1 0.001293561 0.001243869 -0.000212795 7 6 0.004288235 -0.000635785 -0.003548193 8 1 0.001107102 -0.000046618 -0.001561638 9 1 -0.002699806 -0.000056511 -0.002214553 10 6 0.002299997 -0.003512160 -0.002227059 11 1 -0.000683160 0.000046375 0.002976083 12 1 -0.000119560 0.002440216 0.000537825 13 1 -0.000577903 -0.000571375 0.000993942 14 1 0.001424443 -0.000311081 0.000973741 15 1 -0.008267904 0.004998350 -0.002913612 16 1 -0.006519028 -0.000574405 -0.005562036 ------------------------------------------------------------------- Cartesian Forces: Max 0.021012751 RMS 0.005296756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018736474 RMS 0.002993567 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10673 -0.00217 0.00759 0.00929 0.01407 Eigenvalues --- 0.01642 0.01723 0.02476 0.02579 0.02828 Eigenvalues --- 0.03070 0.03083 0.03281 0.03535 0.03663 Eigenvalues --- 0.04226 0.04366 0.04696 0.04988 0.05904 Eigenvalues --- 0.06492 0.07027 0.07437 0.07847 0.09358 Eigenvalues --- 0.11210 0.12920 0.14234 0.25775 0.28091 Eigenvalues --- 0.30487 0.31286 0.31439 0.31788 0.31870 Eigenvalues --- 0.32081 0.33970 0.34392 0.38818 0.42709 Eigenvalues --- 0.54642 0.92690 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60498 -0.56851 -0.18189 0.17868 -0.15542 D6 R2 D40 D42 R1 1 0.15090 -0.13320 -0.13270 0.13122 0.11873 RFO step: Lambda0=1.572035396D-05 Lambda=-5.85570933D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10683443 RMS(Int)= 0.01004672 Iteration 2 RMS(Cart)= 0.01204443 RMS(Int)= 0.00231078 Iteration 3 RMS(Cart)= 0.00008749 RMS(Int)= 0.00230968 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00230968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59829 0.00586 0.00000 0.00794 0.00793 2.60622 R2 2.68274 -0.01874 0.00000 -0.02764 -0.02539 2.65735 R3 2.08615 -0.00262 0.00000 -0.00184 -0.00184 2.08431 R4 4.05519 0.00447 0.00000 -0.00050 -0.00136 4.05383 R5 2.07985 0.00034 0.00000 -0.00188 -0.00188 2.07796 R6 2.10118 -0.00796 0.00000 -0.01212 -0.01212 2.08906 R7 2.60486 -0.00060 0.00000 0.00779 0.01008 2.61494 R8 3.98322 0.00193 0.00000 -0.00271 -0.00362 3.97960 R9 2.07452 -0.00050 0.00000 0.00155 0.00155 2.07607 R10 2.10998 -0.00952 0.00000 -0.01900 -0.01900 2.09098 R11 2.08135 -0.00096 0.00000 -0.00103 -0.00103 2.08032 R12 2.07964 0.00038 0.00000 -0.00091 -0.00091 2.07872 R13 2.07292 0.00155 0.00000 0.00205 0.00205 2.07497 R14 2.60574 0.00080 0.00000 0.00748 0.00563 2.61136 R15 2.07864 -0.00032 0.00000 0.00105 0.00105 2.07969 R16 2.08005 -0.00040 0.00000 -0.00034 -0.00034 2.07971 A1 2.10264 0.00519 0.00000 0.01144 0.00809 2.11073 A2 2.07182 0.00128 0.00000 0.01015 0.01166 2.08348 A3 2.09869 -0.00646 0.00000 -0.02461 -0.02313 2.07556 A4 1.79626 -0.00159 0.00000 -0.02723 -0.03212 1.76414 A5 2.06796 0.00169 0.00000 0.01383 0.01568 2.08365 A6 2.14765 -0.00139 0.00000 -0.01350 -0.01478 2.13287 A7 1.77707 -0.00025 0.00000 -0.00810 -0.00556 1.77151 A8 1.51369 0.00051 0.00000 0.01475 0.01578 1.52947 A9 1.98534 0.00022 0.00000 0.00867 0.00843 1.99377 A10 1.69221 -0.00110 0.00000 0.02337 0.01906 1.71127 A11 2.11653 -0.00009 0.00000 -0.01320 -0.01239 2.10414 A12 2.08998 0.00089 0.00000 0.01336 0.01300 2.10298 A13 1.77579 0.00127 0.00000 -0.00500 -0.00225 1.77354 A14 1.56235 0.00072 0.00000 0.00543 0.00568 1.56803 A15 2.01729 -0.00108 0.00000 -0.00852 -0.00878 2.00851 A16 2.10049 0.00077 0.00000 0.00527 0.00419 2.10468 A17 2.05115 0.00105 0.00000 0.01454 0.01487 2.06602 A18 2.11755 -0.00177 0.00000 -0.02018 -0.01960 2.09796 A19 1.64500 0.00144 0.00000 -0.03789 -0.03517 1.60983 A20 1.45228 0.00405 0.00000 0.05222 0.05848 1.51076 A21 1.93826 -0.00504 0.00000 0.00596 -0.00431 1.93395 A22 1.99990 0.00068 0.00000 0.01093 0.01111 2.01101 A23 2.07821 0.00134 0.00000 0.00516 0.00724 2.08544 A24 2.13840 -0.00204 0.00000 -0.02334 -0.02488 2.11352 A25 1.79128 0.00409 0.00000 0.08329 0.07356 1.86484 A26 1.54864 -0.00191 0.00000 0.00418 0.00953 1.55817 A27 1.74681 -0.00330 0.00000 -0.07668 -0.07442 1.67239 A28 2.11400 0.00067 0.00000 -0.00846 -0.00896 2.10504 A29 2.07005 0.00002 0.00000 0.00705 0.00960 2.07965 A30 2.01746 -0.00032 0.00000 -0.00568 -0.00690 2.01056 D1 -0.93688 -0.00108 0.00000 -0.06785 -0.06609 -1.00297 D2 -2.87973 -0.00047 0.00000 -0.04596 -0.04456 -2.92429 D3 0.71338 -0.00191 0.00000 -0.07185 -0.07192 0.64146 D4 2.05338 -0.00164 0.00000 -0.09261 -0.09187 1.96151 D5 0.11053 -0.00104 0.00000 -0.07072 -0.07034 0.04019 D6 -2.57955 -0.00248 0.00000 -0.09661 -0.09770 -2.67725 D7 0.06688 -0.00098 0.00000 -0.01237 -0.01236 0.05452 D8 3.03189 -0.00086 0.00000 -0.01674 -0.01768 3.01421 D9 -2.92104 -0.00110 0.00000 0.00970 0.01030 -2.91074 D10 0.04396 -0.00097 0.00000 0.00532 0.00498 0.04894 D11 2.57852 -0.00067 0.00000 0.20896 0.20765 2.78617 D12 -1.70998 -0.00001 0.00000 0.22511 0.22260 -1.48739 D13 0.42449 -0.00119 0.00000 0.22045 0.21829 0.64278 D14 -1.55400 0.00045 0.00000 0.20996 0.21021 -1.34379 D15 0.44068 0.00111 0.00000 0.22610 0.22516 0.66584 D16 2.57515 -0.00007 0.00000 0.22144 0.22086 2.79601 D17 0.42853 0.00077 0.00000 0.22159 0.22183 0.65036 D18 2.42321 0.00142 0.00000 0.23773 0.23678 2.65999 D19 -1.72550 0.00025 0.00000 0.23307 0.23248 -1.49302 D20 1.08308 -0.00014 0.00000 -0.01187 -0.01399 1.06909 D21 -1.87511 -0.00057 0.00000 -0.01100 -0.01216 -1.88727 D22 2.97329 0.00062 0.00000 -0.00641 -0.00804 2.96525 D23 0.01510 0.00019 0.00000 -0.00555 -0.00621 0.00889 D24 -0.54768 -0.00048 0.00000 -0.03382 -0.03414 -0.58182 D25 2.77732 -0.00091 0.00000 -0.03295 -0.03231 2.74501 D26 -1.33750 0.00073 0.00000 0.17336 0.17543 -1.16207 D27 2.82233 0.00005 0.00000 0.17170 0.17147 2.99380 D28 0.80160 0.00094 0.00000 0.18140 0.18058 0.98218 D29 2.78117 0.00083 0.00000 0.18103 0.18285 2.96402 D30 0.65782 0.00015 0.00000 0.17936 0.17888 0.83670 D31 -1.36291 0.00104 0.00000 0.18907 0.18800 -1.17492 D32 0.75555 0.00165 0.00000 0.18899 0.19078 0.94633 D33 -1.36780 0.00098 0.00000 0.18733 0.18681 -1.18099 D34 2.89466 0.00187 0.00000 0.19703 0.19592 3.09058 D35 0.52325 -0.00229 0.00000 -0.21789 -0.22069 0.30256 D36 2.20306 -0.00181 0.00000 -0.16269 -0.16514 2.03792 D37 -1.38027 -0.00096 0.00000 -0.18216 -0.18248 -1.56275 D38 -1.35739 -0.00135 0.00000 -0.17646 -0.17681 -1.53421 D39 0.32242 -0.00087 0.00000 -0.12126 -0.12126 0.20116 D40 3.02227 -0.00003 0.00000 -0.14073 -0.13860 2.88367 D41 2.18937 -0.00148 0.00000 -0.15810 -0.16116 2.02821 D42 -2.41401 -0.00100 0.00000 -0.10291 -0.10561 -2.51961 D43 0.28584 -0.00016 0.00000 -0.12237 -0.12295 0.16290 Item Value Threshold Converged? Maximum Force 0.018736 0.000450 NO RMS Force 0.002994 0.000300 NO Maximum Displacement 0.420445 0.001800 NO RMS Displacement 0.110700 0.001200 NO Predicted change in Energy=-5.879389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621075 0.924812 1.546555 2 6 0 -0.281654 0.596309 1.536699 3 6 0 -1.106756 3.292880 1.566173 4 6 0 -2.035734 2.267670 1.593575 5 1 0 -2.371747 0.141394 1.348349 6 1 0 -3.107872 2.488537 1.476846 7 6 0 0.390803 1.659850 -0.200699 8 1 0 1.437378 1.636696 0.137198 9 1 0 0.066734 0.785274 -0.780145 10 6 0 -0.260094 2.873376 -0.315863 11 1 0 0.301413 3.818127 -0.258291 12 1 0 -1.205369 2.923620 -0.877206 13 1 0 -1.428850 4.335172 1.436478 14 1 0 0.019662 -0.432972 1.293934 15 1 0 -0.114229 3.163951 2.037985 16 1 0 0.468381 1.163580 2.117861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379152 0.000000 3 C 2.423356 2.820134 0.000000 4 C 1.406207 2.423526 1.383765 0.000000 5 H 1.102968 2.147303 3.402868 2.166585 0.000000 6 H 2.158856 3.401708 2.158568 1.100858 2.463224 7 C 2.764205 2.145196 2.833956 3.078465 3.512397 8 H 3.441976 2.448689 3.355225 3.818595 4.267581 9 H 2.877795 2.350499 3.629102 3.500346 3.300190 10 C 3.019565 2.935555 2.105916 2.676889 3.833067 11 H 3.914677 3.733907 2.363788 3.360890 4.821352 12 H 3.169016 3.478011 2.473091 2.687850 3.748908 13 H 3.417545 3.912185 1.098607 2.160451 4.299371 14 H 2.144624 1.099612 3.901911 3.407037 2.460019 15 H 2.743325 2.621470 1.106499 2.166333 3.835080 16 H 2.179272 1.105485 2.705427 2.786482 3.115018 6 7 8 9 10 6 H 0.000000 7 C 3.967570 0.000000 8 H 4.814519 1.100014 0.000000 9 H 4.251264 1.098026 1.856098 0.000000 10 C 3.386998 1.381874 2.148500 2.163919 0.000000 11 H 4.049906 2.160895 2.491078 3.086358 1.100526 12 H 3.057839 2.145354 3.109550 2.490019 1.100534 13 H 2.496158 3.626132 4.145499 4.444318 2.563891 14 H 4.283707 2.598379 2.762514 2.405856 3.688041 15 H 3.119770 2.743918 2.890153 3.692251 2.376197 16 H 3.867299 2.372346 2.255177 2.950064 3.062204 11 12 13 14 15 11 H 0.000000 12 H 1.858383 0.000000 13 H 2.476568 2.719476 0.000000 14 H 4.534383 4.181060 4.985348 0.000000 15 H 2.423549 3.121968 1.860591 3.675513 0.000000 16 H 3.566595 3.856113 3.758027 1.851805 2.085018 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 1.330529 0.543289 -0.322061 2 6 0 0.563580 1.390057 0.450489 3 6 0 0.196722 -1.403528 0.570711 4 6 0 1.172176 -0.851614 -0.240885 5 1 0 1.954243 0.963243 -1.129004 6 1 0 1.716196 -1.482649 -0.960418 7 6 0 -1.414753 0.814489 -0.146826 8 1 0 -1.860266 1.240107 0.764435 9 1 0 -1.295736 1.517527 -0.981831 10 6 0 -1.484535 -0.548176 -0.365575 11 1 0 -2.135429 -1.182707 0.254800 12 1 0 -1.265502 -0.941919 -1.369649 13 1 0 -0.038465 -2.475041 0.511698 14 1 0 0.555857 2.466510 0.226133 15 1 0 -0.086700 -0.912787 1.521071 16 1 0 0.273481 1.140613 1.487657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3914572 3.8346059 2.4592469 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 142.1650717987 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999274 -0.002114 -0.004667 -0.037748 Ang= -4.37 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) = 0.113389920802 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000973485 0.007874652 0.000125640 2 6 0.002964466 -0.001187896 0.003353592 3 6 -0.000543944 -0.002783469 0.001653868 4 6 0.003357589 -0.005754551 -0.000662968 5 1 -0.000122920 0.001749301 0.000231904 6 1 0.000206107 0.000287578 -0.000218945 7 6 0.000908345 0.000658253 -0.000951936 8 1 0.000324474 -0.000333792 -0.000877378 9 1 -0.001423727 -0.000093186 -0.000414293 10 6 0.001338447 -0.002096092 -0.001173827 11 1 -0.000258772 -0.000320182 0.001960911 12 1 0.000148706 0.001175428 0.000498697 13 1 -0.000431308 -0.000487200 0.000379669 14 1 0.000593146 0.000095023 0.000230208 15 1 -0.002906989 0.001747315 -0.001718441 16 1 -0.003180137 -0.000531181 -0.002416701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874652 RMS 0.002008266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007358712 RMS 0.001230652 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10703 0.00206 0.00714 0.00887 0.01404 Eigenvalues --- 0.01639 0.01726 0.02471 0.02560 0.02830 Eigenvalues --- 0.03064 0.03110 0.03301 0.03548 0.03655 Eigenvalues --- 0.04276 0.04427 0.04698 0.05007 0.05835 Eigenvalues --- 0.06591 0.07145 0.07640 0.07956 0.09581 Eigenvalues --- 0.11198 0.13350 0.14346 0.25787 0.28448 Eigenvalues --- 0.30544 0.31343 0.31441 0.31793 0.31938 Eigenvalues --- 0.32150 0.33978 0.34404 0.39530 0.42866 Eigenvalues --- 0.55826 0.93230 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60439 -0.57394 -0.18380 0.17456 -0.15647 D6 R2 D40 D42 R1 1 0.14631 -0.13443 -0.13103 0.13070 0.11330 RFO step: Lambda0=1.413839595D-06 Lambda=-1.87787324D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06471928 RMS(Int)= 0.00226167 Iteration 2 RMS(Cart)= 0.00280529 RMS(Int)= 0.00071448 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00071447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60622 0.00087 0.00000 0.00095 0.00103 2.60725 R2 2.65735 -0.00736 0.00000 -0.01440 -0.01372 2.64362 R3 2.08431 -0.00120 0.00000 -0.00012 -0.00012 2.08419 R4 4.05383 0.00090 0.00000 -0.01715 -0.01736 4.03648 R5 2.07796 0.00002 0.00000 -0.00101 -0.00101 2.07695 R6 2.08906 -0.00370 0.00000 -0.01488 -0.01488 2.07419 R7 2.61494 -0.00341 0.00000 -0.00934 -0.00872 2.60621 R8 3.97960 0.00009 0.00000 0.00473 0.00444 3.98405 R9 2.07607 -0.00038 0.00000 -0.00045 -0.00045 2.07562 R10 2.09098 -0.00354 0.00000 -0.01312 -0.01312 2.07786 R11 2.08032 -0.00012 0.00000 0.00303 0.00303 2.08335 R12 2.07872 0.00005 0.00000 -0.00045 -0.00045 2.07827 R13 2.07497 0.00071 0.00000 0.00294 0.00294 2.07790 R14 2.61136 -0.00082 0.00000 -0.00022 -0.00084 2.61052 R15 2.07969 -0.00030 0.00000 -0.00088 -0.00088 2.07881 R16 2.07971 -0.00033 0.00000 -0.00289 -0.00289 2.07682 A1 2.11073 0.00200 0.00000 0.00979 0.00876 2.11949 A2 2.08348 0.00025 0.00000 0.00673 0.00722 2.09070 A3 2.07556 -0.00220 0.00000 -0.01457 -0.01414 2.06142 A4 1.76414 -0.00079 0.00000 -0.01435 -0.01563 1.74851 A5 2.08365 0.00088 0.00000 0.00859 0.00914 2.09279 A6 2.13287 -0.00084 0.00000 -0.01343 -0.01386 2.11901 A7 1.77151 -0.00007 0.00000 -0.00369 -0.00298 1.76853 A8 1.52947 0.00017 0.00000 0.00569 0.00584 1.53531 A9 1.99377 0.00021 0.00000 0.00981 0.00975 2.00352 A10 1.71127 -0.00038 0.00000 0.00388 0.00242 1.71370 A11 2.10414 -0.00002 0.00000 -0.00129 -0.00099 2.10315 A12 2.10298 0.00033 0.00000 0.00649 0.00638 2.10936 A13 1.77354 0.00049 0.00000 0.00461 0.00544 1.77898 A14 1.56803 0.00002 0.00000 -0.01921 -0.01893 1.54910 A15 2.00851 -0.00035 0.00000 -0.00117 -0.00126 2.00725 A16 2.10468 0.00049 0.00000 0.00464 0.00416 2.10884 A17 2.06602 0.00006 0.00000 0.00237 0.00256 2.06858 A18 2.09796 -0.00049 0.00000 -0.00636 -0.00613 2.09183 A19 1.60983 0.00046 0.00000 -0.01517 -0.01419 1.59565 A20 1.51076 0.00149 0.00000 0.03368 0.03549 1.54625 A21 1.93395 -0.00200 0.00000 -0.00620 -0.00941 1.92454 A22 2.01101 0.00015 0.00000 0.00151 0.00148 2.01249 A23 2.08544 0.00072 0.00000 0.00735 0.00792 2.09336 A24 2.11352 -0.00080 0.00000 -0.01353 -0.01382 2.09970 A25 1.86484 0.00150 0.00000 0.03878 0.03564 1.90048 A26 1.55817 -0.00087 0.00000 -0.01254 -0.01082 1.54735 A27 1.67239 -0.00148 0.00000 -0.04697 -0.04612 1.62628 A28 2.10504 0.00027 0.00000 -0.00735 -0.00704 2.09800 A29 2.07965 0.00016 0.00000 0.01301 0.01365 2.09330 A30 2.01056 -0.00011 0.00000 0.00189 0.00111 2.01167 D1 -1.00297 -0.00043 0.00000 -0.01479 -0.01435 -1.01732 D2 -2.92429 -0.00017 0.00000 -0.00423 -0.00391 -2.92820 D3 0.64146 -0.00094 0.00000 -0.02046 -0.02049 0.62097 D4 1.96151 -0.00034 0.00000 -0.00351 -0.00322 1.95829 D5 0.04019 -0.00008 0.00000 0.00706 0.00722 0.04741 D6 -2.67725 -0.00085 0.00000 -0.00917 -0.00936 -2.68661 D7 0.05452 -0.00052 0.00000 -0.03585 -0.03585 0.01868 D8 3.01421 -0.00023 0.00000 -0.03249 -0.03277 2.98144 D9 -2.91074 -0.00085 0.00000 -0.04919 -0.04888 -2.95962 D10 0.04894 -0.00055 0.00000 -0.04584 -0.04581 0.00314 D11 2.78617 -0.00034 0.00000 0.11038 0.10999 2.89616 D12 -1.48739 -0.00018 0.00000 0.11313 0.11246 -1.37492 D13 0.64278 -0.00077 0.00000 0.11128 0.11049 0.75328 D14 -1.34379 0.00029 0.00000 0.11300 0.11309 -1.23070 D15 0.66584 0.00045 0.00000 0.11575 0.11557 0.78140 D16 2.79601 -0.00014 0.00000 0.11390 0.11359 2.90960 D17 0.65036 0.00055 0.00000 0.12401 0.12410 0.77446 D18 2.65999 0.00070 0.00000 0.12676 0.12657 2.78656 D19 -1.49302 0.00011 0.00000 0.12491 0.12460 -1.36842 D20 1.06909 0.00008 0.00000 0.00018 -0.00046 1.06863 D21 -1.88727 -0.00029 0.00000 -0.00417 -0.00450 -1.89177 D22 2.96525 0.00041 0.00000 0.00791 0.00742 2.97267 D23 0.00889 0.00005 0.00000 0.00357 0.00338 0.01228 D24 -0.58182 0.00023 0.00000 0.01920 0.01918 -0.56263 D25 2.74501 -0.00014 0.00000 0.01485 0.01515 2.76016 D26 -1.16207 0.00051 0.00000 0.10439 0.10492 -1.05715 D27 2.99380 0.00027 0.00000 0.10982 0.11005 3.10384 D28 0.98218 0.00052 0.00000 0.11086 0.11057 1.09275 D29 2.96402 0.00051 0.00000 0.10303 0.10345 3.06748 D30 0.83670 0.00027 0.00000 0.10846 0.10858 0.94528 D31 -1.17492 0.00053 0.00000 0.10950 0.10911 -1.06581 D32 0.94633 0.00082 0.00000 0.10815 0.10854 1.05487 D33 -1.18099 0.00058 0.00000 0.11358 0.11367 -1.06732 D34 3.09058 0.00083 0.00000 0.11462 0.11420 -3.07841 D35 0.30256 -0.00104 0.00000 -0.12765 -0.12835 0.17422 D36 2.03792 -0.00104 0.00000 -0.12085 -0.12155 1.91638 D37 -1.56275 -0.00029 0.00000 -0.10171 -0.10171 -1.66446 D38 -1.53421 -0.00064 0.00000 -0.10810 -0.10810 -1.64230 D39 0.20116 -0.00063 0.00000 -0.10130 -0.10130 0.09986 D40 2.88367 0.00012 0.00000 -0.08216 -0.08146 2.80221 D41 2.02821 -0.00088 0.00000 -0.09577 -0.09661 1.93160 D42 -2.51961 -0.00087 0.00000 -0.08897 -0.08981 -2.60942 D43 0.16290 -0.00013 0.00000 -0.06983 -0.06997 0.09292 Item Value Threshold Converged? Maximum Force 0.007359 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.231861 0.001800 NO RMS Displacement 0.064530 0.001200 NO Predicted change in Energy=-1.258272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.597232 0.923503 1.556589 2 6 0 -0.252569 0.614621 1.550140 3 6 0 -1.142478 3.296203 1.561589 4 6 0 -2.041092 2.250063 1.573204 5 1 0 -2.342946 0.128051 1.390570 6 1 0 -3.115294 2.447647 1.423286 7 6 0 0.359175 1.628220 -0.227761 8 1 0 1.419357 1.527517 0.046787 9 1 0 -0.055961 0.795110 -0.813137 10 6 0 -0.221359 2.880267 -0.288636 11 1 0 0.393735 3.782575 -0.155869 12 1 0 -1.152212 3.026295 -0.854322 13 1 0 -1.489826 4.327900 1.415414 14 1 0 0.072618 -0.413077 1.335530 15 1 0 -0.159594 3.200783 2.045173 16 1 0 0.476670 1.222601 2.100891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379699 0.000000 3 C 2.415891 2.825411 0.000000 4 C 1.398945 2.423637 1.379149 0.000000 5 H 1.102904 2.152183 3.392279 2.151141 0.000000 6 H 2.155295 3.401657 2.152017 1.102463 2.445019 7 C 2.740084 2.136012 2.870349 3.064546 3.488690 8 H 3.426973 2.426682 3.462062 3.850549 4.233105 9 H 2.829771 2.378300 3.615980 3.428156 3.245242 10 C 3.021060 2.918085 2.108268 2.678624 3.859476 11 H 3.882107 3.655695 2.355031 3.356585 4.820419 12 H 3.229903 3.522353 2.430961 2.699171 3.854505 13 H 3.409016 3.916300 1.098371 2.155505 4.285694 14 H 2.150282 1.099075 3.909772 3.408309 2.476044 15 H 2.737064 2.634756 1.099554 2.160245 3.825862 16 H 2.164900 1.097613 2.685574 2.770064 3.106900 6 7 8 9 10 6 H 0.000000 7 C 3.933110 0.000000 8 H 4.827468 1.099774 0.000000 9 H 4.134245 1.099580 1.858078 0.000000 10 C 3.390087 1.381429 2.152764 2.156464 0.000000 11 H 4.072965 2.155832 2.485611 3.091792 1.100058 12 H 3.062029 2.152089 3.109872 2.486293 1.099005 13 H 2.485470 3.661571 4.263641 4.416222 2.570688 14 H 4.284183 2.587062 2.690812 2.468405 3.683809 15 H 3.112896 2.812171 3.047369 3.737371 2.356525 16 H 3.855138 2.366634 2.280565 2.992993 2.990809 11 12 13 14 15 11 H 0.000000 12 H 1.857349 0.000000 13 H 2.512790 2.638154 0.000000 14 H 4.464402 4.257340 4.992442 0.000000 15 H 2.342913 3.069660 1.853782 3.690190 0.000000 16 H 3.413695 3.826207 3.738967 1.850534 2.078736 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 1.280005 0.641486 -0.305487 2 6 0 0.450551 1.417907 0.477294 3 6 0 0.317551 -1.403489 0.547914 4 6 0 1.224130 -0.755753 -0.264861 5 1 0 1.892467 1.114442 -1.091362 6 1 0 1.794705 -1.327435 -1.015228 7 6 0 -1.456422 0.727812 -0.193353 8 1 0 -1.959429 1.201930 0.662042 9 1 0 -1.343198 1.363457 -1.083415 10 6 0 -1.451879 -0.648296 -0.314405 11 1 0 -2.028165 -1.267653 0.388744 12 1 0 -1.247438 -1.112438 -1.289386 13 1 0 0.167128 -2.488092 0.461738 14 1 0 0.369004 2.497180 0.286279 15 1 0 0.007887 -0.966115 1.508034 16 1 0 0.163419 1.106716 1.489948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847614 3.8613199 2.4607553 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 142.2818333220 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 -0.001074 -0.001184 -0.035718 Ang= -4.10 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) = 0.112183660532 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.001563213 -0.001219743 0.000281048 2 6 -0.001064643 -0.001807607 0.000269853 3 6 -0.000580381 0.001397222 0.000586706 4 6 -0.001675318 -0.001083876 0.000444407 5 1 0.000667267 0.000293287 -0.000635977 6 1 0.000529259 -0.000214738 0.000339692 7 6 -0.000553723 0.000206786 -0.001936636 8 1 0.000036642 -0.000123896 -0.000253132 9 1 -0.000421193 0.000027365 0.000343666 10 6 0.002407367 -0.000444345 -0.001414700 11 1 0.000375413 0.000281187 0.000197213 12 1 -0.000190009 0.000293246 -0.000448667 13 1 -0.000348185 0.000027127 -0.000048130 14 1 0.000103127 -0.000056248 0.000429301 15 1 0.000877945 0.001117875 0.001316615 16 1 0.001399645 0.001306357 0.000528742 ------------------------------------------------------------------- Cartesian Forces: Max 0.002407367 RMS 0.000886809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002616195 RMS 0.000557882 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 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 --- -0.10772 0.00102 0.00850 0.00946 0.01452 Eigenvalues --- 0.01622 0.01725 0.02473 0.02535 0.02831 Eigenvalues --- 0.03058 0.03134 0.03292 0.03550 0.03607 Eigenvalues --- 0.04253 0.04453 0.04681 0.05022 0.05838 Eigenvalues --- 0.06613 0.07192 0.07616 0.07952 0.09677 Eigenvalues --- 0.11267 0.13370 0.14400 0.25782 0.28536 Eigenvalues --- 0.30554 0.31373 0.31441 0.31793 0.31943 Eigenvalues --- 0.32176 0.33982 0.34407 0.39570 0.42924 Eigenvalues --- 0.56213 0.93407 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60232 -0.58092 -0.18858 0.16520 -0.16115 D42 R2 D6 D40 R1 1 0.13951 -0.13468 0.13266 -0.12621 0.11042 RFO step: Lambda0=4.111498675D-05 Lambda=-1.21870644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07263306 RMS(Int)= 0.00274831 Iteration 2 RMS(Cart)= 0.00337724 RMS(Int)= 0.00091498 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00091498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60725 0.00070 0.00000 0.00739 0.00752 2.61477 R2 2.64362 0.00062 0.00000 -0.00220 -0.00168 2.64194 R3 2.08419 -0.00057 0.00000 -0.00533 -0.00533 2.07885 R4 4.03648 0.00156 0.00000 -0.03192 -0.03205 4.00443 R5 2.07695 0.00000 0.00000 0.00003 0.00003 2.07698 R6 2.07419 0.00192 0.00000 0.01695 0.01695 2.09114 R7 2.60621 0.00234 0.00000 0.01878 0.01918 2.62540 R8 3.98405 0.00262 0.00000 0.02832 0.02809 4.01214 R9 2.07562 0.00014 0.00000 0.00218 0.00218 2.07780 R10 2.07786 0.00127 0.00000 0.00844 0.00844 2.08630 R11 2.08335 -0.00060 0.00000 -0.00474 -0.00474 2.07861 R12 2.07827 -0.00002 0.00000 0.00054 0.00054 2.07881 R13 2.07790 -0.00004 0.00000 -0.00121 -0.00121 2.07670 R14 2.61052 0.00006 0.00000 0.00158 0.00107 2.61159 R15 2.07881 0.00046 0.00000 0.00132 0.00132 2.08013 R16 2.07682 0.00043 0.00000 0.00221 0.00221 2.07903 A1 2.11949 -0.00004 0.00000 -0.00825 -0.00892 2.11057 A2 2.09070 -0.00035 0.00000 -0.00719 -0.00705 2.08365 A3 2.06142 0.00035 0.00000 0.01097 0.01093 2.07235 A4 1.74851 0.00006 0.00000 -0.00785 -0.00955 1.73896 A5 2.09279 -0.00023 0.00000 -0.00359 -0.00327 2.08952 A6 2.11901 0.00031 0.00000 0.00276 0.00274 2.12175 A7 1.76853 0.00015 0.00000 0.00341 0.00465 1.77318 A8 1.53531 -0.00027 0.00000 0.01503 0.01503 1.55034 A9 2.00352 -0.00005 0.00000 -0.00281 -0.00295 2.00057 A10 1.71370 -0.00035 0.00000 0.02221 0.02010 1.73380 A11 2.10315 0.00004 0.00000 -0.01697 -0.01682 2.08633 A12 2.10936 0.00011 0.00000 0.01460 0.01419 2.12355 A13 1.77898 0.00025 0.00000 -0.00953 -0.00799 1.77099 A14 1.54910 0.00061 0.00000 0.02263 0.02234 1.57144 A15 2.00725 -0.00033 0.00000 -0.01035 -0.01047 1.99678 A16 2.10884 0.00022 0.00000 0.00962 0.00935 2.11819 A17 2.06858 -0.00028 0.00000 -0.00498 -0.00497 2.06361 A18 2.09183 0.00005 0.00000 -0.00561 -0.00547 2.08636 A19 1.59565 -0.00011 0.00000 -0.02878 -0.02726 1.56839 A20 1.54625 -0.00026 0.00000 0.02843 0.03031 1.57655 A21 1.92454 0.00033 0.00000 0.00433 0.00010 1.92464 A22 2.01249 0.00005 0.00000 0.00078 0.00086 2.01335 A23 2.09336 -0.00012 0.00000 -0.00029 -0.00001 2.09336 A24 2.09970 0.00009 0.00000 -0.00205 -0.00203 2.09766 A25 1.90048 0.00000 0.00000 0.01848 0.01414 1.91462 A26 1.54735 0.00008 0.00000 0.02965 0.03147 1.57882 A27 1.62628 0.00001 0.00000 -0.03745 -0.03580 1.59047 A28 2.09800 0.00035 0.00000 -0.00228 -0.00263 2.09537 A29 2.09330 -0.00036 0.00000 0.00122 0.00178 2.09509 A30 2.01167 -0.00002 0.00000 -0.00392 -0.00380 2.00787 D1 -1.01732 0.00003 0.00000 -0.02957 -0.02825 -1.04557 D2 -2.92820 -0.00010 0.00000 -0.02703 -0.02625 -2.95445 D3 0.62097 -0.00019 0.00000 -0.01594 -0.01570 0.60527 D4 1.95829 -0.00024 0.00000 -0.06035 -0.05954 1.89874 D5 0.04741 -0.00038 0.00000 -0.05781 -0.05754 -0.01013 D6 -2.68661 -0.00046 0.00000 -0.04672 -0.04699 -2.73360 D7 0.01868 -0.00019 0.00000 -0.00453 -0.00460 0.01408 D8 2.98144 -0.00025 0.00000 -0.01131 -0.01205 2.96938 D9 -2.95962 0.00015 0.00000 0.02738 0.02813 -2.93149 D10 0.00314 0.00009 0.00000 0.02061 0.02068 0.02381 D11 2.89616 0.00030 0.00000 0.12353 0.12355 3.01971 D12 -1.37492 0.00034 0.00000 0.12520 0.12478 -1.25014 D13 0.75328 0.00039 0.00000 0.13579 0.13565 0.88892 D14 -1.23070 0.00013 0.00000 0.11803 0.11820 -1.11250 D15 0.78140 0.00017 0.00000 0.11970 0.11944 0.90085 D16 2.90960 0.00022 0.00000 0.13029 0.13031 3.03991 D17 0.77446 0.00003 0.00000 0.11841 0.11865 0.89311 D18 2.78656 0.00008 0.00000 0.12009 0.11988 2.90645 D19 -1.36842 0.00013 0.00000 0.13067 0.13075 -1.23767 D20 1.06863 -0.00016 0.00000 -0.03254 -0.03383 1.03480 D21 -1.89177 -0.00007 0.00000 -0.02576 -0.02636 -1.91812 D22 2.97267 -0.00008 0.00000 -0.03521 -0.03624 2.93643 D23 0.01228 0.00001 0.00000 -0.02843 -0.02877 -0.01650 D24 -0.56263 -0.00068 0.00000 -0.07533 -0.07576 -0.63840 D25 2.76016 -0.00059 0.00000 -0.06856 -0.06829 2.69187 D26 -1.05715 0.00059 0.00000 0.13918 0.13913 -0.91802 D27 3.10384 0.00019 0.00000 0.12677 0.12618 -3.05317 D28 1.09275 0.00020 0.00000 0.12921 0.12912 1.22187 D29 3.06748 0.00059 0.00000 0.15255 0.15268 -3.06303 D30 0.94528 0.00018 0.00000 0.14014 0.13972 1.08501 D31 -1.06581 0.00020 0.00000 0.14258 0.14267 -0.92314 D32 1.05487 0.00078 0.00000 0.15882 0.15910 1.21397 D33 -1.06732 0.00037 0.00000 0.14641 0.14614 -0.92118 D34 -3.07841 0.00038 0.00000 0.14885 0.14908 -2.92932 D35 0.17422 -0.00024 0.00000 -0.15160 -0.15195 0.02227 D36 1.91638 0.00001 0.00000 -0.10382 -0.10455 1.81183 D37 -1.66446 -0.00007 0.00000 -0.11770 -0.11737 -1.78183 D38 -1.64230 -0.00027 0.00000 -0.11794 -0.11759 -1.75989 D39 0.09986 -0.00001 0.00000 -0.07015 -0.07019 0.02967 D40 2.80221 -0.00010 0.00000 -0.08404 -0.08301 2.71919 D41 1.93160 -0.00031 0.00000 -0.11401 -0.11469 1.81691 D42 -2.60942 -0.00005 0.00000 -0.06622 -0.06729 -2.67672 D43 0.09292 -0.00013 0.00000 -0.08011 -0.08012 0.01281 Item Value Threshold Converged? Maximum Force 0.002616 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.267596 0.001800 NO RMS Displacement 0.072409 0.001200 NO Predicted change in Energy=-8.671011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582687 0.908269 1.568851 2 6 0 -0.226131 0.635925 1.556619 3 6 0 -1.175840 3.304265 1.554655 4 6 0 -2.051050 2.225515 1.576123 5 1 0 -2.298504 0.093409 1.385035 6 1 0 -3.126328 2.396367 1.419641 7 6 0 0.312392 1.597644 -0.253207 8 1 0 1.373770 1.407614 -0.035266 9 1 0 -0.197567 0.812975 -0.829321 10 6 0 -0.167432 2.893583 -0.268020 11 1 0 0.517063 3.736978 -0.089632 12 1 0 -1.069289 3.140361 -0.847799 13 1 0 -1.565666 4.314900 1.365959 14 1 0 0.121972 -0.390375 1.373500 15 1 0 -0.212708 3.280108 2.093780 16 1 0 0.498995 1.280741 2.088531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383677 0.000000 3 C 2.430334 2.832311 0.000000 4 C 1.398054 2.420229 1.389300 0.000000 5 H 1.100082 2.149068 3.405693 2.154907 0.000000 6 H 2.149309 3.395447 2.155670 1.099954 2.447470 7 C 2.717804 2.119052 2.897542 3.053937 3.429772 8 H 3.400467 2.385223 3.553258 3.872329 4.150902 9 H 2.771077 2.392670 3.584255 3.349154 3.136094 10 C 3.052625 2.903408 2.123132 2.719411 3.887806 11 H 3.893728 3.588734 2.399342 3.413864 4.835045 12 H 3.329566 3.572722 2.410394 2.770595 3.972459 13 H 3.412711 3.919894 1.099525 2.155295 4.284671 14 H 2.151859 1.099090 3.920140 3.406752 2.468376 15 H 2.788909 2.698227 1.104021 2.181660 3.874006 16 H 2.177659 1.106583 2.680437 2.767289 3.119401 6 7 8 9 10 6 H 0.000000 7 C 3.906555 0.000000 8 H 4.831695 1.100061 0.000000 9 H 4.017786 1.098941 1.858284 0.000000 10 C 3.442454 1.381995 2.153505 2.155203 0.000000 11 H 4.165267 2.155318 2.482507 3.099618 1.100759 12 H 3.150590 2.154659 3.103411 2.485350 1.100177 13 H 2.473725 3.678625 4.365321 4.353669 2.577807 14 H 4.280130 2.575782 2.604685 2.530331 3.682761 15 H 3.118436 2.935092 3.248997 3.825114 2.393648 16 H 3.851623 2.370440 2.300401 3.036094 2.932358 11 12 13 14 15 11 H 0.000000 12 H 1.856686 0.000000 13 H 2.605859 2.554732 0.000000 14 H 4.396805 4.338129 4.998779 0.000000 15 H 2.347038 3.066945 1.852300 3.755431 0.000000 16 H 3.282960 3.813101 3.740462 1.856353 2.122267 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 1.267463 0.684847 -0.290316 2 6 0 0.402835 1.410203 0.510209 3 6 0 0.361582 -1.421805 0.514620 4 6 0 1.252411 -0.713100 -0.281820 5 1 0 1.841054 1.202864 -1.073151 6 1 0 1.835830 -1.244472 -1.048088 7 6 0 -1.449813 0.709214 -0.242583 8 1 0 -1.976794 1.253263 0.555186 9 1 0 -1.292673 1.273385 -1.172469 10 6 0 -1.466629 -0.672534 -0.262506 11 1 0 -2.029900 -1.228123 0.502817 12 1 0 -1.310490 -1.211636 -1.208750 13 1 0 0.238106 -2.503335 0.359696 14 1 0 0.304790 2.494998 0.363221 15 1 0 0.078365 -1.069991 1.522032 16 1 0 0.104619 1.052098 1.513880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3664150 3.8438513 2.4466934 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 142.0697940117 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.004228 -0.000530 -0.010740 Ang= -1.32 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) = 0.111877816967 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.003582993 0.003757532 -0.000615877 2 6 0.001270177 0.001806257 0.001671740 3 6 -0.003026178 -0.005502626 0.000625397 4 6 0.006205852 0.003554321 -0.000699307 5 1 -0.001192434 -0.000467815 0.000811038 6 1 -0.001001568 0.000577301 -0.000266427 7 6 0.000343789 -0.001412690 0.001277274 8 1 0.000400386 0.000049727 -0.000659990 9 1 -0.000211237 -0.000143110 -0.000496879 10 6 -0.001314472 0.001840321 0.001404805 11 1 -0.000349492 -0.000381143 0.000670421 12 1 0.000189095 -0.000191340 0.000205677 13 1 0.000110603 -0.000377472 0.000041918 14 1 0.000281865 0.000234783 -0.000060682 15 1 -0.002015950 -0.001333907 -0.002327680 16 1 -0.003273428 -0.002010138 -0.001581429 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205852 RMS 0.001890567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008322178 RMS 0.001205231 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 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 --- -0.10851 0.00106 0.00854 0.00936 0.01496 Eigenvalues --- 0.01677 0.01738 0.02463 0.02576 0.02835 Eigenvalues --- 0.03063 0.03141 0.03291 0.03515 0.03565 Eigenvalues --- 0.04236 0.04483 0.04679 0.05072 0.05783 Eigenvalues --- 0.06609 0.07190 0.07605 0.07975 0.09689 Eigenvalues --- 0.11310 0.13409 0.14452 0.25797 0.28849 Eigenvalues --- 0.30562 0.31397 0.31442 0.31795 0.31956 Eigenvalues --- 0.32219 0.33983 0.34412 0.39559 0.42975 Eigenvalues --- 0.56750 0.93560 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.60396 0.57891 0.18579 -0.16563 0.15956 D42 D6 R2 D40 R1 1 -0.13751 -0.13711 0.13548 0.13090 -0.10809 RFO step: Lambda0=6.557452299D-06 Lambda=-6.70165650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02926726 RMS(Int)= 0.00047363 Iteration 2 RMS(Cart)= 0.00059115 RMS(Int)= 0.00015234 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61477 -0.00198 0.00000 -0.00733 -0.00724 2.60753 R2 2.64194 -0.00205 0.00000 0.00008 0.00024 2.64218 R3 2.07885 0.00099 0.00000 0.00566 0.00566 2.08451 R4 4.00443 -0.00073 0.00000 0.01092 0.01081 4.01524 R5 2.07698 -0.00012 0.00000 -0.00095 -0.00095 2.07603 R6 2.09114 -0.00408 0.00000 -0.01866 -0.01866 2.07247 R7 2.62540 -0.00832 0.00000 -0.02277 -0.02269 2.60270 R8 4.01214 -0.00233 0.00000 -0.02448 -0.02448 3.98766 R9 2.07780 -0.00039 0.00000 -0.00068 -0.00068 2.07712 R10 2.08630 -0.00287 0.00000 -0.01066 -0.01066 2.07564 R11 2.07861 0.00111 0.00000 0.00593 0.00593 2.08454 R12 2.07881 0.00025 0.00000 0.00065 0.00065 2.07946 R13 2.07670 0.00046 0.00000 0.00161 0.00161 2.07831 R14 2.61159 0.00075 0.00000 0.00282 0.00267 2.61426 R15 2.08013 -0.00040 0.00000 -0.00041 -0.00041 2.07973 R16 2.07903 -0.00031 0.00000 -0.00092 -0.00092 2.07811 A1 2.11057 0.00081 0.00000 0.00132 0.00108 2.11165 A2 2.08365 0.00027 0.00000 0.00866 0.00868 2.09234 A3 2.07235 -0.00095 0.00000 -0.00618 -0.00620 2.06616 A4 1.73896 -0.00035 0.00000 -0.01507 -0.01539 1.72357 A5 2.08952 0.00075 0.00000 0.01026 0.01033 2.09985 A6 2.12175 -0.00087 0.00000 -0.00839 -0.00852 2.11323 A7 1.77318 -0.00017 0.00000 -0.00026 -0.00003 1.77315 A8 1.55034 0.00048 0.00000 0.00004 0.00001 1.55036 A9 2.00057 0.00011 0.00000 0.00410 0.00407 2.00464 A10 1.73380 0.00098 0.00000 0.01051 0.01027 1.74407 A11 2.08633 -0.00009 0.00000 0.00714 0.00721 2.09354 A12 2.12355 -0.00031 0.00000 -0.00705 -0.00714 2.11641 A13 1.77099 -0.00045 0.00000 -0.00187 -0.00185 1.76913 A14 1.57144 -0.00096 0.00000 -0.03097 -0.03094 1.54050 A15 1.99678 0.00054 0.00000 0.00834 0.00816 2.00494 A16 2.11819 0.00001 0.00000 -0.00369 -0.00388 2.11431 A17 2.06361 0.00049 0.00000 0.00562 0.00569 2.06929 A18 2.08636 -0.00042 0.00000 0.00012 0.00017 2.08653 A19 1.56839 0.00049 0.00000 -0.00014 0.00017 1.56856 A20 1.57655 0.00123 0.00000 0.02307 0.02336 1.59992 A21 1.92464 -0.00153 0.00000 -0.01362 -0.01436 1.91028 A22 2.01335 -0.00004 0.00000 0.00055 0.00044 2.01379 A23 2.09336 0.00028 0.00000 0.00095 0.00102 2.09437 A24 2.09766 -0.00028 0.00000 -0.00485 -0.00477 2.09289 A25 1.91462 0.00014 0.00000 0.00947 0.00883 1.92346 A26 1.57882 0.00005 0.00000 0.00053 0.00079 1.57961 A27 1.59047 -0.00046 0.00000 -0.00935 -0.00905 1.58142 A28 2.09537 -0.00023 0.00000 -0.00639 -0.00626 2.08911 A29 2.09509 0.00024 0.00000 0.00234 0.00233 2.09741 A30 2.00787 0.00011 0.00000 0.00378 0.00374 2.01161 D1 -1.04557 -0.00045 0.00000 -0.01251 -0.01248 -1.05805 D2 -2.95445 -0.00030 0.00000 -0.00608 -0.00601 -2.96046 D3 0.60527 -0.00029 0.00000 -0.02379 -0.02381 0.58146 D4 1.89874 0.00016 0.00000 0.00911 0.00918 1.90792 D5 -0.01013 0.00032 0.00000 0.01553 0.01565 0.00552 D6 -2.73360 0.00032 0.00000 -0.00217 -0.00215 -2.73575 D7 0.01408 0.00001 0.00000 -0.00190 -0.00193 0.01215 D8 2.96938 0.00043 0.00000 0.01070 0.01066 2.98004 D9 -2.93149 -0.00074 0.00000 -0.02502 -0.02491 -2.95640 D10 0.02381 -0.00032 0.00000 -0.01242 -0.01232 0.01150 D11 3.01971 -0.00056 0.00000 0.05062 0.05056 3.07027 D12 -1.25014 -0.00060 0.00000 0.05116 0.05114 -1.19900 D13 0.88892 -0.00073 0.00000 0.05276 0.05259 0.94151 D14 -1.11250 0.00006 0.00000 0.05619 0.05620 -1.05629 D15 0.90085 0.00003 0.00000 0.05673 0.05678 0.95763 D16 3.03991 -0.00011 0.00000 0.05833 0.05823 3.09814 D17 0.89311 0.00026 0.00000 0.06037 0.06037 0.95348 D18 2.90645 0.00023 0.00000 0.06092 0.06095 2.96740 D19 -1.23767 0.00009 0.00000 0.06251 0.06240 -1.17528 D20 1.03480 0.00040 0.00000 -0.00045 -0.00051 1.03429 D21 -1.91812 -0.00012 0.00000 -0.01378 -0.01379 -1.93191 D22 2.93643 0.00047 0.00000 0.00681 0.00679 2.94322 D23 -0.01650 -0.00005 0.00000 -0.00652 -0.00650 -0.02299 D24 -0.63840 0.00099 0.00000 0.03154 0.03155 -0.60684 D25 2.69187 0.00047 0.00000 0.01821 0.01827 2.71014 D26 -0.91802 -0.00012 0.00000 0.04385 0.04404 -0.87398 D27 -3.05317 0.00007 0.00000 0.04833 0.04841 -3.00475 D28 1.22187 -0.00003 0.00000 0.04471 0.04480 1.26668 D29 -3.06303 -0.00023 0.00000 0.03315 0.03330 -3.02973 D30 1.08501 -0.00003 0.00000 0.03764 0.03768 1.12268 D31 -0.92314 -0.00013 0.00000 0.03401 0.03406 -0.88907 D32 1.21397 -0.00052 0.00000 0.03173 0.03177 1.24574 D33 -0.92118 -0.00032 0.00000 0.03621 0.03615 -0.88503 D34 -2.92932 -0.00043 0.00000 0.03259 0.03254 -2.89679 D35 0.02227 -0.00073 0.00000 -0.06055 -0.06050 -0.03823 D36 1.81183 -0.00069 0.00000 -0.05668 -0.05672 1.75511 D37 -1.78183 -0.00036 0.00000 -0.05639 -0.05626 -1.83809 D38 -1.75989 -0.00047 0.00000 -0.05175 -0.05166 -1.81155 D39 0.02967 -0.00043 0.00000 -0.04788 -0.04788 -0.01821 D40 2.71919 -0.00010 0.00000 -0.04759 -0.04742 2.67177 D41 1.81691 -0.00036 0.00000 -0.04312 -0.04320 1.77371 D42 -2.67672 -0.00032 0.00000 -0.03925 -0.03942 -2.71613 D43 0.01281 0.00001 0.00000 -0.03895 -0.03896 -0.02615 Item Value Threshold Converged? Maximum Force 0.008322 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.101792 0.001800 NO RMS Displacement 0.029343 0.001200 NO Predicted change in Energy=-3.565174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570888 0.907439 1.569171 2 6 0 -0.215749 0.647492 1.570021 3 6 0 -1.190470 3.294542 1.544607 4 6 0 -2.052073 2.220201 1.563669 5 1 0 -2.288057 0.085418 1.405705 6 1 0 -3.131425 2.385626 1.407330 7 6 0 0.295548 1.590530 -0.264075 8 1 0 1.357822 1.372490 -0.077196 9 1 0 -0.247030 0.829505 -0.843727 10 6 0 -0.154821 2.898506 -0.250787 11 1 0 0.550213 3.715751 -0.035766 12 1 0 -1.039588 3.184417 -0.837950 13 1 0 -1.577702 4.305207 1.352854 14 1 0 0.153023 -0.373861 1.403452 15 1 0 -0.226038 3.261123 2.069194 16 1 0 0.488228 1.313892 2.082947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379846 0.000000 3 C 2.417350 2.820923 0.000000 4 C 1.398182 2.417756 1.377292 0.000000 5 H 1.103074 2.153460 3.394477 2.153588 0.000000 6 H 2.155576 3.398345 2.147622 1.103091 2.449945 7 C 2.703883 2.124771 2.895382 3.041127 3.424696 8 H 3.391775 2.390622 3.580269 3.877942 4.141013 9 H 2.753316 2.420803 3.559583 3.314781 3.127204 10 C 3.046611 2.895880 2.110178 2.711441 3.899760 11 H 3.868011 3.546754 2.388509 3.400993 4.828347 12 H 3.355762 3.593470 2.389869 2.778959 4.024482 13 H 3.404653 3.909087 1.099164 2.148656 4.279488 14 H 2.154312 1.098589 3.909230 3.408412 2.483911 15 H 2.756533 2.660892 1.098379 2.161823 3.844118 16 H 2.160816 1.096706 2.651568 2.746666 3.110557 6 7 8 9 10 6 H 0.000000 7 C 3.894858 0.000000 8 H 4.835660 1.100405 0.000000 9 H 3.975992 1.099794 1.859557 0.000000 10 C 3.445659 1.383405 2.155678 2.154263 0.000000 11 H 4.172076 2.152566 2.478874 3.101421 1.100543 12 H 3.170983 2.156941 3.099903 2.484712 1.099690 13 H 2.470185 3.673281 4.388983 4.321592 2.564187 14 H 4.289800 2.580657 2.587200 2.580299 3.679628 15 H 3.105774 2.916689 3.268415 3.794512 2.349228 16 H 3.834966 2.371111 2.329345 3.056249 2.893239 11 12 13 14 15 11 H 0.000000 12 H 1.858301 0.000000 13 H 2.608399 2.519000 0.000000 14 H 4.353623 4.371218 4.989153 0.000000 15 H 2.289129 3.019808 1.852093 3.714836 0.000000 16 H 3.203391 3.790083 3.707973 1.850023 2.074144 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 1.264085 0.679870 -0.286257 2 6 0 0.410131 1.402880 0.521205 3 6 0 0.358958 -1.417529 0.504468 4 6 0 1.242050 -0.718138 -0.287953 5 1 0 1.857611 1.195862 -1.059724 6 1 0 1.826861 -1.253885 -1.054621 7 6 0 -1.439489 0.716220 -0.267502 8 1 0 -1.977939 1.294886 0.498076 9 1 0 -1.265238 1.240216 -1.218613 10 6 0 -1.468418 -0.666543 -0.236861 11 1 0 -2.017206 -1.182764 0.565351 12 1 0 -1.342181 -1.242725 -1.164976 13 1 0 0.225340 -2.498317 0.355461 14 1 0 0.314389 2.489890 0.394158 15 1 0 0.069159 -1.048769 1.497680 16 1 0 0.105308 1.025048 1.504613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3884405 3.8651176 2.4608108 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 142.2950191912 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001593 -0.000175 0.002582 Ang= 0.35 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) = 0.111779790812 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.002463275 -0.000741806 0.000445260 2 6 -0.000223908 -0.002039278 -0.001992894 3 6 0.001573085 0.004561780 -0.000171868 4 6 -0.004494784 -0.003617394 -0.000211510 5 1 0.000670894 0.000584805 0.000312210 6 1 0.000663845 -0.000589003 -0.000233410 7 6 -0.000100432 0.001007140 -0.000331357 8 1 -0.000319128 -0.000119894 0.000203055 9 1 0.000192697 -0.000091137 0.000508954 10 6 0.001076340 -0.000679010 -0.001461236 11 1 -0.000061016 0.000181563 -0.000298168 12 1 -0.000046088 -0.000270603 -0.000010329 13 1 0.000064201 0.000276423 0.000447634 14 1 -0.000197624 -0.000181940 -0.000071791 15 1 0.001461289 0.000474597 0.001466200 16 1 0.002203903 0.001243758 0.001399249 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561780 RMS 0.001385627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005886723 RMS 0.000838447 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.10840 -0.00324 0.00865 0.01009 0.01499 Eigenvalues --- 0.01662 0.01712 0.02477 0.02623 0.02827 Eigenvalues --- 0.03066 0.03147 0.03283 0.03500 0.03560 Eigenvalues --- 0.04276 0.04544 0.04734 0.05314 0.05846 Eigenvalues --- 0.06619 0.07280 0.07678 0.07999 0.09679 Eigenvalues --- 0.11465 0.13417 0.14555 0.25814 0.29392 Eigenvalues --- 0.30572 0.31431 0.31444 0.31798 0.31957 Eigenvalues --- 0.32277 0.33989 0.34417 0.40041 0.43023 Eigenvalues --- 0.57500 0.93594 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60219 -0.58076 -0.18429 0.16610 -0.15847 D42 D6 R2 D40 R1 1 0.13978 0.13889 -0.13777 -0.12970 0.10545 RFO step: Lambda0=8.244493944D-07 Lambda=-3.25087842D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08351335 RMS(Int)= 0.00370454 Iteration 2 RMS(Cart)= 0.00453159 RMS(Int)= 0.00116776 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00116776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60753 0.00192 0.00000 0.01507 0.01480 2.62233 R2 2.64218 0.00039 0.00000 -0.00872 -0.00850 2.63368 R3 2.08451 -0.00092 0.00000 -0.00954 -0.00954 2.07497 R4 4.01524 0.00015 0.00000 -0.03310 -0.03311 3.98212 R5 2.07603 0.00011 0.00000 -0.00175 -0.00175 2.07428 R6 2.07247 0.00282 0.00000 0.03151 0.03151 2.10399 R7 2.60270 0.00589 0.00000 0.04109 0.04159 2.64430 R8 3.98766 0.00184 0.00000 0.03256 0.03246 4.02012 R9 2.07712 0.00015 0.00000 -0.00050 -0.00050 2.07662 R10 2.07564 0.00197 0.00000 0.02101 0.02101 2.09665 R11 2.08454 -0.00070 0.00000 -0.00785 -0.00785 2.07668 R12 2.07946 -0.00025 0.00000 -0.00231 -0.00231 2.07715 R13 2.07831 -0.00030 0.00000 -0.00172 -0.00172 2.07659 R14 2.61426 -0.00014 0.00000 -0.00281 -0.00311 2.61115 R15 2.07973 0.00004 0.00000 -0.00182 -0.00182 2.07790 R16 2.07811 -0.00003 0.00000 -0.00084 -0.00084 2.07727 A1 2.11165 0.00027 0.00000 0.00437 0.00380 2.11545 A2 2.09234 -0.00028 0.00000 0.00227 0.00236 2.09469 A3 2.06616 -0.00004 0.00000 -0.01167 -0.01185 2.05430 A4 1.72357 -0.00012 0.00000 -0.03244 -0.03424 1.68934 A5 2.09985 -0.00028 0.00000 0.00577 0.00600 2.10585 A6 2.11323 0.00039 0.00000 -0.00779 -0.00756 2.10568 A7 1.77315 0.00031 0.00000 0.00987 0.01166 1.78481 A8 1.55036 -0.00010 0.00000 0.02201 0.02142 1.57177 A9 2.00464 -0.00012 0.00000 0.00286 0.00260 2.00723 A10 1.74407 -0.00098 0.00000 0.00480 0.00219 1.74626 A11 2.09354 0.00019 0.00000 -0.01283 -0.01349 2.08005 A12 2.11641 0.00003 0.00000 -0.00304 -0.00261 2.11380 A13 1.76913 0.00062 0.00000 0.02962 0.03179 1.80093 A14 1.54050 0.00068 0.00000 0.01791 0.01783 1.55833 A15 2.00494 -0.00034 0.00000 -0.00408 -0.00492 2.00001 A16 2.11431 -0.00009 0.00000 0.01177 0.01223 2.12654 A17 2.06929 -0.00049 0.00000 -0.02225 -0.02266 2.04663 A18 2.08653 0.00056 0.00000 0.00933 0.00908 2.09561 A19 1.56856 -0.00040 0.00000 -0.03738 -0.03554 1.53302 A20 1.59992 -0.00086 0.00000 0.00739 0.00978 1.60970 A21 1.91028 0.00109 0.00000 0.01562 0.01051 1.92079 A22 2.01379 -0.00008 0.00000 -0.01142 -0.01166 2.00214 A23 2.09437 0.00004 0.00000 0.01709 0.01739 2.11176 A24 2.09289 0.00007 0.00000 -0.00111 -0.00076 2.09213 A25 1.92346 0.00005 0.00000 -0.00465 -0.00966 1.91380 A26 1.57961 -0.00009 0.00000 0.03652 0.03891 1.61852 A27 1.58142 0.00015 0.00000 -0.03041 -0.02891 1.55251 A28 2.08911 0.00026 0.00000 -0.00334 -0.00363 2.08547 A29 2.09741 -0.00032 0.00000 -0.00412 -0.00347 2.09394 A30 2.01161 0.00001 0.00000 0.00774 0.00785 2.01945 D1 -1.05805 0.00050 0.00000 -0.00692 -0.00459 -1.06264 D2 -2.96046 0.00030 0.00000 0.00077 0.00211 -2.95835 D3 0.58146 0.00038 0.00000 -0.00234 -0.00153 0.57993 D4 1.90792 0.00018 0.00000 -0.04171 -0.04049 1.86743 D5 0.00552 -0.00002 0.00000 -0.03402 -0.03379 -0.02828 D6 -2.73575 0.00006 0.00000 -0.03712 -0.03744 -2.77319 D7 0.01215 -0.00034 0.00000 -0.02970 -0.02938 -0.01723 D8 2.98004 -0.00046 0.00000 -0.03645 -0.03725 2.94279 D9 -2.95640 0.00000 0.00000 0.00324 0.00437 -2.95202 D10 0.01150 -0.00012 0.00000 -0.00351 -0.00351 0.00799 D11 3.07027 0.00022 0.00000 0.15054 0.15045 -3.06247 D12 -1.19900 0.00013 0.00000 0.13803 0.13772 -1.06128 D13 0.94151 0.00011 0.00000 0.14414 0.14414 1.08565 D14 -1.05629 -0.00002 0.00000 0.14857 0.14862 -0.90767 D15 0.95763 -0.00012 0.00000 0.13607 0.13589 1.09352 D16 3.09814 -0.00013 0.00000 0.14218 0.14231 -3.04274 D17 0.95348 -0.00014 0.00000 0.15700 0.15724 1.11071 D18 2.96740 -0.00024 0.00000 0.14450 0.14451 3.11190 D19 -1.17528 -0.00025 0.00000 0.15061 0.15093 -1.02435 D20 1.03429 -0.00019 0.00000 -0.01726 -0.01950 1.01479 D21 -1.93191 0.00003 0.00000 -0.00735 -0.00832 -1.94024 D22 2.94322 -0.00002 0.00000 0.01706 0.01528 2.95849 D23 -0.02299 0.00020 0.00000 0.02696 0.02645 0.00346 D24 -0.60684 -0.00040 0.00000 -0.04089 -0.04150 -0.64834 D25 2.71014 -0.00018 0.00000 -0.03098 -0.03033 2.67981 D26 -0.87398 0.00021 0.00000 0.15677 0.15553 -0.71845 D27 -3.00475 -0.00005 0.00000 0.14548 0.14465 -2.86010 D28 1.26668 -0.00006 0.00000 0.13761 0.13729 1.40397 D29 -3.02973 0.00014 0.00000 0.15870 0.15804 -2.87169 D30 1.12268 -0.00012 0.00000 0.14741 0.14716 1.26985 D31 -0.88907 -0.00013 0.00000 0.13954 0.13981 -0.74927 D32 1.24574 0.00030 0.00000 0.15736 0.15651 1.40225 D33 -0.88503 0.00004 0.00000 0.14607 0.14563 -0.73940 D34 -2.89679 0.00003 0.00000 0.13820 0.13827 -2.75852 D35 -0.03823 0.00031 0.00000 -0.17245 -0.17305 -0.21128 D36 1.75511 0.00037 0.00000 -0.13132 -0.13242 1.62270 D37 -1.83809 0.00025 0.00000 -0.12867 -0.12858 -1.96667 D38 -1.81155 0.00007 0.00000 -0.14425 -0.14377 -1.95532 D39 -0.01821 0.00013 0.00000 -0.10312 -0.10314 -0.12135 D40 2.67177 0.00001 0.00000 -0.10047 -0.09930 2.57247 D41 1.77371 0.00001 0.00000 -0.15309 -0.15386 1.61985 D42 -2.71613 0.00006 0.00000 -0.11196 -0.11323 -2.82937 D43 -0.02615 -0.00006 0.00000 -0.10931 -0.10939 -0.13555 Item Value Threshold Converged? Maximum Force 0.005887 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.335076 0.001800 NO RMS Displacement 0.083467 0.001200 NO Predicted change in Energy=-1.188743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.543579 0.895145 1.579663 2 6 0 -0.175368 0.663528 1.578260 3 6 0 -1.223366 3.314446 1.528887 4 6 0 -2.056710 2.190477 1.545533 5 1 0 -2.241403 0.064968 1.407879 6 1 0 -3.133514 2.300534 1.355700 7 6 0 0.229432 1.572944 -0.279049 8 1 0 1.270735 1.238735 -0.168641 9 1 0 -0.424344 0.870217 -0.814120 10 6 0 -0.096112 2.914929 -0.230467 11 1 0 0.677253 3.650253 0.034638 12 1 0 -0.933642 3.298931 -0.829984 13 1 0 -1.660350 4.302437 1.327641 14 1 0 0.220582 -0.349856 1.432855 15 1 0 -0.279568 3.337049 2.111745 16 1 0 0.520946 1.373540 2.078908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387678 0.000000 3 C 2.440929 2.850983 0.000000 4 C 1.393684 2.423240 1.399302 0.000000 5 H 1.098026 2.157731 3.407367 2.137955 0.000000 6 H 2.133816 3.388207 2.169488 1.098934 2.407559 7 C 2.656650 2.107249 2.900359 2.989463 3.350335 8 H 3.330914 2.339603 3.662064 3.862137 4.024706 9 H 2.642632 2.414165 3.478846 3.158428 2.981176 10 C 3.074290 2.889044 2.127355 2.742800 3.925395 11 H 3.861323 3.468466 2.440880 3.447942 4.822718 12 H 3.457834 3.649653 2.376647 2.851848 4.144489 13 H 3.418595 3.938227 1.098899 2.159850 4.277873 14 H 2.164219 1.097664 3.939711 3.413510 2.496813 15 H 2.800666 2.728218 1.109500 2.189397 3.879528 16 H 2.177240 1.113382 2.666883 2.756118 3.129411 6 7 8 9 10 6 H 0.000000 7 C 3.809356 0.000000 8 H 4.780005 1.099181 0.000000 9 H 3.754134 1.098885 1.850876 0.000000 10 C 3.481266 1.381760 2.163728 2.151565 0.000000 11 H 4.253104 2.148058 2.491779 3.108457 1.099580 12 H 3.257829 2.152975 3.088861 2.481590 1.099243 13 H 2.485682 3.688205 4.496263 4.230246 2.607627 14 H 4.275568 2.574463 2.488219 2.636931 3.677738 15 H 3.129054 3.014472 3.465042 3.829739 2.387006 16 H 3.838936 2.384262 2.373148 3.084886 2.844266 11 12 13 14 15 11 H 0.000000 12 H 1.861715 0.000000 13 H 2.749834 2.488066 0.000000 14 H 4.261975 4.445934 5.019243 0.000000 15 H 2.308241 3.013808 1.858320 3.782103 0.000000 16 H 3.063803 3.779499 3.728390 1.864858 2.120676 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 1.314318 0.588363 -0.261334 2 6 0 0.504167 1.361862 0.557814 3 6 0 0.240159 -1.475697 0.476210 4 6 0 1.179207 -0.797930 -0.309198 5 1 0 1.936557 1.067396 -1.028803 6 1 0 1.712168 -1.328285 -1.110655 7 6 0 -1.330857 0.825674 -0.328574 8 1 0 -1.817554 1.550484 0.339240 9 1 0 -1.027388 1.231220 -1.303760 10 6 0 -1.547781 -0.531375 -0.184975 11 1 0 -2.123205 -0.899338 0.676748 12 1 0 -1.542238 -1.184976 -1.068780 13 1 0 0.047921 -2.540133 0.282300 14 1 0 0.496733 2.455636 0.465778 15 1 0 0.014502 -1.146878 1.511558 16 1 0 0.147218 0.969492 1.536718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390541 3.8774884 2.4625690 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 142.1425500390 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999110 -0.002562 0.001750 0.042068 Ang= -4.84 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) = 0.113206947816 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 0.006226783 0.002277011 -0.000400402 2 6 -0.000045864 0.008936378 0.001092751 3 6 -0.003961348 -0.014985701 0.002265896 4 6 0.011018140 0.012603481 0.000171627 5 1 -0.000751978 -0.003172081 0.001090092 6 1 -0.001546387 0.002703761 -0.000127787 7 6 0.001770238 -0.006266330 0.002538701 8 1 0.001585550 0.001361454 -0.000264187 9 1 -0.000074885 0.000001170 -0.002269521 10 6 -0.003731660 0.003145889 0.004100768 11 1 -0.000387790 0.000803506 -0.000409295 12 1 -0.000329083 0.000364062 0.000167429 13 1 0.000964874 -0.000573956 -0.001127766 14 1 -0.000572690 -0.000023683 0.000166732 15 1 -0.005201988 -0.001315819 -0.004065375 16 1 -0.004961910 -0.005859144 -0.002929662 ------------------------------------------------------------------- Cartesian Forces: Max 0.014985701 RMS 0.004302209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017730214 RMS 0.002563247 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 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 --- -0.10762 -0.00014 0.00871 0.00944 0.01443 Eigenvalues --- 0.01596 0.01722 0.02447 0.02617 0.02866 Eigenvalues --- 0.03080 0.03206 0.03299 0.03536 0.03553 Eigenvalues --- 0.04299 0.04620 0.04950 0.05308 0.05809 Eigenvalues --- 0.06613 0.07297 0.07701 0.07985 0.09657 Eigenvalues --- 0.11438 0.13606 0.14582 0.25813 0.29520 Eigenvalues --- 0.30577 0.31436 0.31443 0.31799 0.31961 Eigenvalues --- 0.32282 0.34000 0.34427 0.40763 0.43156 Eigenvalues --- 0.57665 0.93557 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.59778 0.58157 0.19007 -0.16447 0.15982 R2 D42 D40 D6 R7 1 0.14275 -0.13645 0.13235 -0.13121 -0.11348 RFO step: Lambda0=2.242733446D-05 Lambda=-2.35837017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10591540 RMS(Int)= 0.00652898 Iteration 2 RMS(Cart)= 0.00804963 RMS(Int)= 0.00201896 Iteration 3 RMS(Cart)= 0.00002546 RMS(Int)= 0.00201885 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00201885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62233 -0.00505 0.00000 -0.00861 -0.00806 2.61427 R2 2.63368 0.00066 0.00000 0.00402 0.00509 2.63877 R3 2.07497 0.00271 0.00000 0.00527 0.00527 2.08024 R4 3.98212 -0.00141 0.00000 0.01026 0.00994 3.99206 R5 2.07428 -0.00021 0.00000 0.00167 0.00167 2.07596 R6 2.10399 -0.00816 0.00000 -0.01586 -0.01586 2.08812 R7 2.64430 -0.01773 0.00000 -0.02497 -0.02441 2.61988 R8 4.02012 -0.00418 0.00000 -0.00189 -0.00229 4.01782 R9 2.07662 -0.00069 0.00000 -0.00089 -0.00089 2.07573 R10 2.09665 -0.00659 0.00000 -0.00911 -0.00911 2.08754 R11 2.07668 0.00181 0.00000 0.00386 0.00386 2.08055 R12 2.07715 0.00106 0.00000 0.00166 0.00166 2.07881 R13 2.07659 0.00115 0.00000 0.00114 0.00114 2.07773 R14 2.61115 0.00278 0.00000 0.00094 -0.00013 2.61102 R15 2.07790 0.00017 0.00000 -0.00002 -0.00002 2.07788 R16 2.07727 0.00029 0.00000 0.00021 0.00021 2.07748 A1 2.11545 -0.00095 0.00000 0.00241 0.00137 2.11682 A2 2.09469 -0.00103 0.00000 0.00904 0.00906 2.10375 A3 2.05430 0.00213 0.00000 -0.00230 -0.00261 2.05169 A4 1.68934 0.00196 0.00000 0.04453 0.04075 1.73009 A5 2.10585 0.00003 0.00000 -0.00869 -0.00812 2.09774 A6 2.10568 -0.00059 0.00000 0.00526 0.00545 2.11112 A7 1.78481 -0.00097 0.00000 -0.01920 -0.01616 1.76865 A8 1.57177 0.00019 0.00000 -0.01432 -0.01468 1.55710 A9 2.00723 0.00007 0.00000 -0.00139 -0.00180 2.00544 A10 1.74626 0.00356 0.00000 -0.02442 -0.02877 1.71748 A11 2.08005 -0.00060 0.00000 0.01861 0.01856 2.09861 A12 2.11380 0.00007 0.00000 -0.00477 -0.00480 2.10900 A13 1.80093 -0.00229 0.00000 -0.02058 -0.01720 1.78372 A14 1.55833 -0.00169 0.00000 0.00069 0.00073 1.55907 A15 2.00001 0.00064 0.00000 0.00560 0.00515 2.00516 A16 2.12654 -0.00052 0.00000 -0.00922 -0.00985 2.11669 A17 2.04663 0.00283 0.00000 0.00851 0.00853 2.05516 A18 2.09561 -0.00224 0.00000 0.00316 0.00343 2.09905 A19 1.53302 0.00213 0.00000 0.03580 0.03971 1.57273 A20 1.60970 0.00294 0.00000 -0.03536 -0.03132 1.57838 A21 1.92079 -0.00420 0.00000 0.01598 0.00670 1.92749 A22 2.00214 0.00047 0.00000 0.00756 0.00751 2.00965 A23 2.11176 -0.00020 0.00000 -0.01645 -0.01644 2.09533 A24 2.09213 -0.00044 0.00000 0.00238 0.00319 2.09532 A25 1.91380 -0.00002 0.00000 0.00942 -0.00007 1.91373 A26 1.61852 0.00009 0.00000 -0.04877 -0.04463 1.57389 A27 1.55251 -0.00036 0.00000 0.03089 0.03461 1.58712 A28 2.08547 -0.00021 0.00000 0.01210 0.01250 2.09797 A29 2.09394 0.00073 0.00000 -0.00430 -0.00380 2.09015 A30 2.01945 -0.00042 0.00000 -0.00486 -0.00488 2.01458 D1 -1.06264 -0.00113 0.00000 0.01971 0.02293 -1.03971 D2 -2.95835 -0.00127 0.00000 0.01608 0.01810 -2.94025 D3 0.57993 0.00018 0.00000 0.03059 0.03143 0.61136 D4 1.86743 -0.00006 0.00000 0.07044 0.07224 1.93967 D5 -0.02828 -0.00020 0.00000 0.06681 0.06742 0.03914 D6 -2.77319 0.00126 0.00000 0.08132 0.08075 -2.69244 D7 -0.01723 -0.00025 0.00000 0.00700 0.00706 -0.01017 D8 2.94279 -0.00004 0.00000 0.02271 0.02120 2.96399 D9 -2.95202 -0.00094 0.00000 -0.04391 -0.04219 -2.99422 D10 0.00799 -0.00074 0.00000 -0.02821 -0.02806 -0.02006 D11 -3.06247 -0.00106 0.00000 -0.19383 -0.19336 3.02736 D12 -1.06128 -0.00060 0.00000 -0.18451 -0.18487 -1.24615 D13 1.08565 -0.00092 0.00000 -0.19364 -0.19380 0.89186 D14 -0.90767 -0.00064 0.00000 -0.19346 -0.19298 -1.10065 D15 1.09352 -0.00019 0.00000 -0.18414 -0.18450 0.90902 D16 -3.04274 -0.00051 0.00000 -0.19327 -0.19342 3.04703 D17 1.11071 -0.00063 0.00000 -0.20037 -0.19967 0.91104 D18 3.11190 -0.00017 0.00000 -0.19105 -0.19118 2.92072 D19 -1.02435 -0.00050 0.00000 -0.20018 -0.20011 -1.22446 D20 1.01479 0.00062 0.00000 0.04406 0.04092 1.05571 D21 -1.94024 -0.00011 0.00000 0.02744 0.02596 -1.91428 D22 2.95849 -0.00002 0.00000 0.01031 0.00793 2.96642 D23 0.00346 -0.00075 0.00000 -0.00631 -0.00703 -0.00357 D24 -0.64834 0.00041 0.00000 0.05956 0.05879 -0.58955 D25 2.67981 -0.00032 0.00000 0.04294 0.04383 2.72365 D26 -0.71845 -0.00088 0.00000 -0.20489 -0.20498 -0.92343 D27 -2.86010 -0.00068 0.00000 -0.19869 -0.19899 -3.05909 D28 1.40397 -0.00024 0.00000 -0.19506 -0.19458 1.20939 D29 -2.87169 -0.00080 0.00000 -0.20794 -0.20828 -3.07997 D30 1.26985 -0.00060 0.00000 -0.20174 -0.20229 1.06755 D31 -0.74927 -0.00017 0.00000 -0.19811 -0.19788 -0.94715 D32 1.40225 -0.00081 0.00000 -0.21191 -0.21217 1.19008 D33 -0.73940 -0.00061 0.00000 -0.20572 -0.20618 -0.94558 D34 -2.75852 -0.00017 0.00000 -0.20209 -0.20176 -2.96028 D35 -0.21128 -0.00035 0.00000 0.22992 0.22957 0.01829 D36 1.62270 -0.00035 0.00000 0.18112 0.17964 1.80234 D37 -1.96667 -0.00023 0.00000 0.18729 0.18817 -1.77850 D38 -1.95532 -0.00011 0.00000 0.18188 0.18307 -1.77225 D39 -0.12135 -0.00011 0.00000 0.13307 0.13314 0.01179 D40 2.57247 0.00001 0.00000 0.13924 0.14166 2.71413 D41 1.61985 0.00025 0.00000 0.19735 0.19614 1.81599 D42 -2.82937 0.00024 0.00000 0.14855 0.14621 -2.68315 D43 -0.13555 0.00037 0.00000 0.15471 0.15474 0.01919 Item Value Threshold Converged? Maximum Force 0.017730 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.418863 0.001800 NO RMS Displacement 0.107389 0.001200 NO Predicted change in Energy=-1.720284D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576085 0.913751 1.560522 2 6 0 -0.220313 0.638643 1.556048 3 6 0 -1.178720 3.306279 1.557489 4 6 0 -2.049442 2.227439 1.555305 5 1 0 -2.310943 0.107129 1.415144 6 1 0 -3.126208 2.383721 1.387061 7 6 0 0.310158 1.597249 -0.250154 8 1 0 1.373170 1.404732 -0.042613 9 1 0 -0.202691 0.813760 -0.826350 10 6 0 -0.167896 2.893497 -0.266879 11 1 0 0.513585 3.736833 -0.084067 12 1 0 -1.072500 3.134036 -0.843427 13 1 0 -1.557543 4.323290 1.388002 14 1 0 0.135270 -0.384029 1.370268 15 1 0 -0.212301 3.252887 2.089934 16 1 0 0.493452 1.289060 2.093166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383410 0.000000 3 C 2.425304 2.834577 0.000000 4 C 1.396378 2.422806 1.386383 0.000000 5 H 1.100814 2.161735 3.396580 2.140968 0.000000 6 H 2.143311 3.393829 2.161681 1.100978 2.418330 7 C 2.702523 2.112508 2.899158 3.037192 3.444394 8 H 3.392523 2.383652 3.562071 3.865807 4.169115 9 H 2.755607 2.388891 3.584407 3.328852 3.157270 10 C 3.040030 2.900030 2.126141 2.702629 3.896884 11 H 3.878297 3.581531 2.396660 3.396310 4.837391 12 H 3.310927 3.565206 2.409430 2.744130 3.974551 13 H 3.413952 3.923398 1.098428 2.159293 4.283033 14 H 2.156193 1.098550 3.921734 3.409835 2.495438 15 H 2.758938 2.668214 1.104678 2.170820 3.841280 16 H 2.169689 1.104988 2.674375 2.763361 3.117901 6 7 8 9 10 6 H 0.000000 7 C 3.886852 0.000000 8 H 4.821492 1.100060 0.000000 9 H 3.988849 1.099487 1.856565 0.000000 10 C 3.427389 1.381692 2.154437 2.153955 0.000000 11 H 4.152496 2.155641 2.485820 3.099741 1.099569 12 H 3.123422 2.150681 3.100500 2.478011 1.099353 13 H 2.494522 3.688246 4.376496 4.365292 2.591150 14 H 4.277612 2.565506 2.593896 2.524688 3.676185 15 H 3.120950 2.913779 3.236842 3.801860 2.384470 16 H 3.846921 2.370596 2.312755 3.038766 2.929404 11 12 13 14 15 11 H 0.000000 12 H 1.858940 0.000000 13 H 2.607774 2.574659 0.000000 14 H 4.386311 4.328503 5.002478 0.000000 15 H 2.342519 3.059195 1.856919 3.723692 0.000000 16 H 3.276026 3.805223 3.729664 1.857445 2.086795 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 1.244242 0.708590 -0.289823 2 6 0 0.369618 1.420080 0.511823 3 6 0 0.396782 -1.414353 0.520747 4 6 0 1.254534 -0.687750 -0.290651 5 1 0 1.845471 1.222693 -1.055338 6 1 0 1.846825 -1.195606 -1.067456 7 6 0 -1.457743 0.678275 -0.245255 8 1 0 -2.005079 1.216031 0.543018 9 1 0 -1.309359 1.241027 -1.178081 10 6 0 -1.447894 -0.703285 -0.261576 11 1 0 -1.995449 -1.269490 0.505658 12 1 0 -1.273212 -1.236553 -1.206927 13 1 0 0.300446 -2.500853 0.391200 14 1 0 0.241043 2.501206 0.365375 15 1 0 0.104645 -1.037261 1.517126 16 1 0 0.087435 1.049461 1.513828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3633257 3.8687799 2.4599452 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 142.2039703816 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998471 0.001984 -0.001390 -0.055233 Ang= 6.34 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) = 0.111839036337 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.000867129 0.000342844 0.001497313 2 6 -0.000239419 0.002290248 0.000459953 3 6 -0.000932643 -0.005149903 -0.000072697 4 6 0.003349665 0.004183523 0.001305896 5 1 0.001036381 -0.001688759 -0.001030032 6 1 -0.000219644 0.001580864 -0.000073109 7 6 0.001223857 -0.002131557 0.000323469 8 1 0.000446660 0.000235614 -0.000342903 9 1 -0.000164965 -0.000010452 -0.000503676 10 6 -0.001359286 0.001540302 0.001276325 11 1 0.000053616 0.000144259 0.000304022 12 1 -0.000061522 0.000529790 -0.000209557 13 1 0.000060838 -0.000416176 -0.000423846 14 1 -0.000183042 -0.000128973 0.000580386 15 1 -0.002272797 0.000430797 -0.001668021 16 1 -0.001604827 -0.001752424 -0.001423522 ------------------------------------------------------------------- Cartesian Forces: Max 0.005149903 RMS 0.001469357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005469546 RMS 0.000942579 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 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 --- -0.10828 0.00153 0.00556 0.00890 0.01487 Eigenvalues --- 0.01635 0.01723 0.02467 0.02619 0.02839 Eigenvalues --- 0.03132 0.03202 0.03364 0.03443 0.03549 Eigenvalues --- 0.04270 0.04638 0.05088 0.05243 0.06632 Eigenvalues --- 0.06756 0.07471 0.07746 0.08543 0.09734 Eigenvalues --- 0.11613 0.13800 0.14558 0.25857 0.29931 Eigenvalues --- 0.30577 0.31437 0.31453 0.31801 0.31972 Eigenvalues --- 0.32388 0.34026 0.34431 0.41241 0.43298 Eigenvalues --- 0.57781 0.93704 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.59905 0.58121 0.18935 -0.16581 0.16032 R2 D42 D40 D6 R7 1 0.14163 -0.13836 0.13395 -0.13098 -0.10938 RFO step: Lambda0=1.754563038D-07 Lambda=-4.37300005D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01717586 RMS(Int)= 0.00018667 Iteration 2 RMS(Cart)= 0.00022499 RMS(Int)= 0.00005866 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61427 -0.00164 0.00000 -0.00263 -0.00260 2.61167 R2 2.63877 0.00141 0.00000 0.00391 0.00393 2.64270 R3 2.08024 0.00068 0.00000 0.00198 0.00198 2.08222 R4 3.99206 0.00025 0.00000 0.00955 0.00953 4.00160 R5 2.07596 -0.00004 0.00000 0.00068 0.00068 2.07664 R6 2.08812 -0.00276 0.00000 -0.01071 -0.01071 2.07741 R7 2.61988 -0.00547 0.00000 -0.01029 -0.01030 2.60958 R8 4.01782 -0.00137 0.00000 -0.01378 -0.01378 4.00405 R9 2.07573 -0.00034 0.00000 0.00065 0.00065 2.07638 R10 2.08754 -0.00281 0.00000 -0.00962 -0.00962 2.07792 R11 2.08055 0.00045 0.00000 0.00173 0.00173 2.08227 R12 2.07881 0.00033 0.00000 0.00035 0.00035 2.07916 R13 2.07773 0.00035 0.00000 0.00107 0.00107 2.07880 R14 2.61102 0.00173 0.00000 0.00397 0.00395 2.61497 R15 2.07788 0.00019 0.00000 0.00073 0.00073 2.07862 R16 2.07748 0.00028 0.00000 0.00051 0.00051 2.07798 A1 2.11682 -0.00038 0.00000 -0.00360 -0.00364 2.11318 A2 2.10375 -0.00182 0.00000 -0.02243 -0.02243 2.08132 A3 2.05169 0.00216 0.00000 0.02409 0.02404 2.07573 A4 1.73009 0.00082 0.00000 0.00451 0.00440 1.73449 A5 2.09774 -0.00014 0.00000 -0.00310 -0.00311 2.09463 A6 2.11112 -0.00005 0.00000 0.00485 0.00487 2.11599 A7 1.76865 -0.00007 0.00000 0.00378 0.00385 1.77250 A8 1.55710 -0.00022 0.00000 -0.00576 -0.00575 1.55135 A9 2.00544 -0.00003 0.00000 -0.00273 -0.00273 2.00271 A10 1.71748 0.00150 0.00000 0.01590 0.01584 1.73333 A11 2.09861 -0.00038 0.00000 -0.00409 -0.00406 2.09455 A12 2.10900 0.00028 0.00000 0.00726 0.00730 2.11630 A13 1.78372 -0.00080 0.00000 -0.00361 -0.00357 1.78015 A14 1.55907 -0.00074 0.00000 -0.01360 -0.01364 1.54543 A15 2.00516 0.00009 0.00000 -0.00288 -0.00293 2.00223 A16 2.11669 -0.00017 0.00000 -0.00415 -0.00424 2.11245 A17 2.05516 0.00167 0.00000 0.02027 0.02024 2.07541 A18 2.09905 -0.00153 0.00000 -0.01813 -0.01811 2.08094 A19 1.57273 0.00056 0.00000 0.00375 0.00385 1.57658 A20 1.57838 0.00093 0.00000 0.01148 0.01152 1.58990 A21 1.92749 -0.00127 0.00000 -0.01069 -0.01087 1.91663 A22 2.00965 0.00008 0.00000 0.00081 0.00076 2.01040 A23 2.09533 0.00013 0.00000 0.00112 0.00113 2.09646 A24 2.09532 -0.00025 0.00000 -0.00342 -0.00336 2.09195 A25 1.91373 -0.00002 0.00000 0.00502 0.00486 1.91858 A26 1.57389 0.00004 0.00000 0.00158 0.00163 1.57551 A27 1.58712 -0.00016 0.00000 -0.00547 -0.00538 1.58174 A28 2.09797 -0.00008 0.00000 -0.00385 -0.00382 2.09415 A29 2.09015 0.00028 0.00000 0.00329 0.00329 2.09344 A30 2.01458 -0.00015 0.00000 -0.00006 -0.00007 2.01451 D1 -1.03971 -0.00014 0.00000 -0.00012 -0.00015 -1.03987 D2 -2.94025 -0.00054 0.00000 -0.00659 -0.00662 -2.94687 D3 0.61136 0.00009 0.00000 -0.00316 -0.00323 0.60813 D4 1.93967 -0.00024 0.00000 -0.01223 -0.01214 1.92753 D5 0.03914 -0.00065 0.00000 -0.01870 -0.01861 0.02053 D6 -2.69244 -0.00001 0.00000 -0.01527 -0.01522 -2.70766 D7 -0.01017 0.00015 0.00000 -0.00270 -0.00273 -0.01290 D8 2.96399 -0.00023 0.00000 -0.01794 -0.01817 2.94582 D9 -2.99422 0.00061 0.00000 0.01315 0.01337 -2.98085 D10 -0.02006 0.00023 0.00000 -0.00209 -0.00207 -0.02213 D11 3.02736 -0.00019 0.00000 0.02450 0.02450 3.05186 D12 -1.24615 -0.00010 0.00000 0.02541 0.02544 -1.22071 D13 0.89186 -0.00027 0.00000 0.02417 0.02416 0.91601 D14 -1.10065 -0.00008 0.00000 0.02398 0.02397 -1.07668 D15 0.90902 0.00001 0.00000 0.02488 0.02492 0.93394 D16 3.04703 -0.00016 0.00000 0.02364 0.02363 3.07066 D17 0.91104 -0.00016 0.00000 0.02024 0.02024 0.93128 D18 2.92072 -0.00007 0.00000 0.02115 0.02118 2.94190 D19 -1.22446 -0.00025 0.00000 0.01991 0.01990 -1.20456 D20 1.05571 -0.00002 0.00000 -0.00414 -0.00409 1.05162 D21 -1.91428 0.00007 0.00000 0.00781 0.00775 -1.90653 D22 2.96642 -0.00011 0.00000 0.00066 0.00069 2.96711 D23 -0.00357 -0.00003 0.00000 0.01260 0.01253 0.00896 D24 -0.58955 -0.00012 0.00000 0.00082 0.00086 -0.58869 D25 2.72365 -0.00003 0.00000 0.01277 0.01270 2.73634 D26 -0.92343 -0.00020 0.00000 0.02362 0.02369 -0.89974 D27 -3.05909 -0.00013 0.00000 0.02598 0.02602 -3.03307 D28 1.20939 0.00002 0.00000 0.02607 0.02612 1.23552 D29 -3.07997 -0.00008 0.00000 0.02348 0.02351 -3.05646 D30 1.06755 -0.00001 0.00000 0.02583 0.02585 1.09340 D31 -0.94715 0.00015 0.00000 0.02592 0.02594 -0.92120 D32 1.19008 0.00008 0.00000 0.02993 0.02992 1.22000 D33 -0.94558 0.00015 0.00000 0.03229 0.03225 -0.91333 D34 -2.96028 0.00030 0.00000 0.03238 0.03235 -2.92793 D35 0.01829 -0.00029 0.00000 -0.02986 -0.02980 -0.01151 D36 1.80234 -0.00029 0.00000 -0.02639 -0.02638 1.77596 D37 -1.77850 -0.00020 0.00000 -0.02799 -0.02795 -1.80645 D38 -1.77225 -0.00020 0.00000 -0.02794 -0.02789 -1.80014 D39 0.01179 -0.00020 0.00000 -0.02447 -0.02447 -0.01268 D40 2.71413 -0.00012 0.00000 -0.02607 -0.02603 2.68810 D41 1.81599 -0.00010 0.00000 -0.02436 -0.02435 1.79164 D42 -2.68315 -0.00010 0.00000 -0.02089 -0.02093 -2.70408 D43 0.01919 -0.00002 0.00000 -0.02249 -0.02249 -0.00330 Item Value Threshold Converged? Maximum Force 0.005470 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.054798 0.001800 NO RMS Displacement 0.017189 0.001200 NO Predicted change in Energy=-2.241992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576079 0.910597 1.571644 2 6 0 -0.219758 0.645414 1.562084 3 6 0 -1.186774 3.298473 1.551600 4 6 0 -2.054816 2.224497 1.558891 5 1 0 -2.287631 0.082565 1.422803 6 1 0 -3.127910 2.398770 1.379268 7 6 0 0.304409 1.593497 -0.257372 8 1 0 1.367947 1.386297 -0.066346 9 1 0 -0.226072 0.822970 -0.836160 10 6 0 -0.159879 2.897064 -0.257788 11 1 0 0.532564 3.727325 -0.055069 12 1 0 -1.055599 3.160526 -0.838682 13 1 0 -1.569689 4.313379 1.376535 14 1 0 0.138895 -0.378634 1.388017 15 1 0 -0.221445 3.255385 2.076362 16 1 0 0.492827 1.300152 2.083660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382035 0.000000 3 C 2.419486 2.823819 0.000000 4 C 1.398459 2.420940 1.380932 0.000000 5 H 1.101861 2.147627 3.401550 2.158842 0.000000 6 H 2.158667 3.400738 2.146432 1.101891 2.464298 7 C 2.710699 2.117553 2.898784 3.043504 3.438689 8 H 3.402439 2.391965 3.577816 3.880629 4.156987 9 H 2.761832 2.404816 3.571059 3.323380 3.146608 10 C 3.049344 2.895763 2.118851 2.709881 3.908084 11 H 3.876407 3.560807 2.391950 3.399690 4.839616 12 H 3.338076 3.576045 2.397851 2.760967 4.013236 13 H 3.408377 3.912889 1.098774 2.152214 4.291546 14 H 2.153363 1.098912 3.912196 3.408499 2.470212 15 H 2.754597 2.660156 1.099587 2.166046 3.842272 16 H 2.166630 1.099318 2.664101 2.760486 3.106477 6 7 8 9 10 6 H 0.000000 7 C 3.886884 0.000000 8 H 4.829869 1.100244 0.000000 9 H 3.976421 1.100055 1.857647 0.000000 10 C 3.425997 1.383781 2.157155 2.154243 0.000000 11 H 4.149873 2.155505 2.485640 3.101760 1.099957 12 H 3.129545 2.154791 3.101285 2.480381 1.099621 13 H 2.468560 3.685058 4.390833 4.345605 2.581573 14 H 4.287897 2.573714 2.596290 2.554216 3.678062 15 H 3.109223 2.912852 3.257431 3.794661 2.362295 16 H 3.848748 2.366851 2.322882 3.044646 2.908355 11 12 13 14 15 11 H 0.000000 12 H 1.859454 0.000000 13 H 2.610060 2.549617 0.000000 14 H 4.369940 4.348639 4.993433 0.000000 15 H 2.309601 3.033529 1.851181 3.716149 0.000000 16 H 3.235261 3.794562 3.719346 1.851354 2.081628 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 1.256908 0.698834 -0.284777 2 6 0 0.382948 1.411182 0.514457 3 6 0 0.384826 -1.412636 0.512145 4 6 0 1.252563 -0.699603 -0.291342 5 1 0 1.849627 1.233586 -1.044264 6 1 0 1.825083 -1.230467 -1.068881 7 6 0 -1.453638 0.692586 -0.256649 8 1 0 -2.003660 1.251177 0.515353 9 1 0 -1.293078 1.233587 -1.200926 10 6 0 -1.456948 -0.691160 -0.247374 11 1 0 -2.000310 -1.234341 0.539783 12 1 0 -1.302314 -1.246717 -1.183649 13 1 0 0.277760 -2.497909 0.377897 14 1 0 0.270732 2.495519 0.375794 15 1 0 0.089499 -1.040636 1.503856 16 1 0 0.086717 1.040988 1.506276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797296 3.8606214 2.4569960 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 142.2303165117 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000538 -0.000051 0.004629 Ang= 0.53 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) = 0.111706367924 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -0.000576038 0.000354357 -0.000178064 2 6 -0.000125421 -0.000281853 -0.000448083 3 6 0.000354475 0.000904357 -0.000093710 4 6 -0.000201902 -0.001445581 -0.000239015 5 1 -0.000615109 0.000774557 -0.000355706 6 1 -0.000147764 -0.001049903 0.000607855 7 6 -0.000446097 0.000534911 -0.000375940 8 1 -0.000127987 0.000171449 0.000253442 9 1 0.000118328 0.000077660 0.000166805 10 6 0.000210199 -0.000988241 -0.000065699 11 1 0.000035769 0.000114417 -0.000155855 12 1 0.000119370 0.000123181 -0.000100410 13 1 0.000094198 0.000070208 -0.000426058 14 1 -0.000084509 -0.000093122 0.000141968 15 1 0.000596580 0.000233189 0.000844123 16 1 0.000795909 0.000500414 0.000424347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445581 RMS 0.000474980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001517631 RMS 0.000387084 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 25 26 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 --- -0.10855 -0.00374 0.00876 0.01064 0.01490 Eigenvalues --- 0.01659 0.01740 0.02469 0.02599 0.02878 Eigenvalues --- 0.03124 0.03198 0.03357 0.03462 0.03566 Eigenvalues --- 0.04264 0.04632 0.05118 0.05275 0.06636 Eigenvalues --- 0.07079 0.07607 0.07787 0.09207 0.09721 Eigenvalues --- 0.11631 0.13868 0.14586 0.25865 0.30131 Eigenvalues --- 0.30585 0.31442 0.31474 0.31804 0.31980 Eigenvalues --- 0.32444 0.34034 0.34439 0.41821 0.43513 Eigenvalues --- 0.58121 0.93807 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 0.60082 0.58142 0.18215 -0.16720 0.15461 R2 D42 D40 D6 R7 1 0.13997 -0.13741 0.13679 -0.13677 -0.10835 RFO step: Lambda0=1.831750196D-07 Lambda=-3.74030228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08322504 RMS(Int)= 0.00365453 Iteration 2 RMS(Cart)= 0.00447030 RMS(Int)= 0.00112156 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00112156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 0.00048 0.00000 0.00310 0.00337 2.61504 R2 2.64270 -0.00152 0.00000 -0.01066 -0.00999 2.63272 R3 2.08222 -0.00014 0.00000 -0.00249 -0.00249 2.07972 R4 4.00160 -0.00001 0.00000 -0.03123 -0.03143 3.97017 R5 2.07664 0.00004 0.00000 0.00082 0.00082 2.07746 R6 2.07741 0.00102 0.00000 0.01392 0.01392 2.09133 R7 2.60958 0.00150 0.00000 0.00777 0.00819 2.61778 R8 4.00405 0.00029 0.00000 0.03310 0.03285 4.03689 R9 2.07638 0.00010 0.00000 -0.00005 -0.00005 2.07634 R10 2.07792 0.00092 0.00000 0.01486 0.01486 2.09278 R11 2.08227 -0.00012 0.00000 -0.00189 -0.00189 2.08038 R12 2.07916 -0.00011 0.00000 -0.00015 -0.00015 2.07901 R13 2.07880 -0.00020 0.00000 -0.00109 -0.00109 2.07771 R14 2.61497 -0.00076 0.00000 -0.00385 -0.00453 2.61044 R15 2.07862 0.00008 0.00000 0.00063 0.00063 2.07925 R16 2.07798 -0.00001 0.00000 -0.00062 -0.00062 2.07736 A1 2.11318 0.00006 0.00000 0.00027 -0.00040 2.11278 A2 2.08132 0.00097 0.00000 0.03997 0.04029 2.12161 A3 2.07573 -0.00104 0.00000 -0.04150 -0.04130 2.03443 A4 1.73449 -0.00013 0.00000 -0.01588 -0.01789 1.71660 A5 2.09463 -0.00003 0.00000 -0.00042 0.00003 2.09466 A6 2.11599 0.00007 0.00000 0.00623 0.00625 2.12224 A7 1.77250 0.00012 0.00000 0.01309 0.01463 1.78713 A8 1.55135 0.00007 0.00000 0.01805 0.01803 1.56937 A9 2.00271 -0.00005 0.00000 -0.01127 -0.01156 1.99115 A10 1.73333 -0.00028 0.00000 0.01152 0.00907 1.74240 A11 2.09455 0.00019 0.00000 0.00414 0.00443 2.09899 A12 2.11630 -0.00007 0.00000 0.00614 0.00629 2.12259 A13 1.78015 -0.00013 0.00000 -0.00975 -0.00808 1.77207 A14 1.54543 0.00035 0.00000 -0.01054 -0.01043 1.53500 A15 2.00223 -0.00009 0.00000 -0.00732 -0.00753 1.99470 A16 2.11245 0.00020 0.00000 0.00860 0.00824 2.12069 A17 2.07541 -0.00121 0.00000 -0.04489 -0.04485 2.03056 A18 2.08094 0.00103 0.00000 0.03451 0.03464 2.11558 A19 1.57658 -0.00013 0.00000 -0.02228 -0.02006 1.55652 A20 1.58990 -0.00022 0.00000 0.02980 0.03196 1.62186 A21 1.91663 0.00030 0.00000 -0.00267 -0.00794 1.90868 A22 2.01040 0.00007 0.00000 -0.00143 -0.00151 2.00890 A23 2.09646 -0.00007 0.00000 0.00521 0.00550 2.10195 A24 2.09195 0.00002 0.00000 -0.00582 -0.00551 2.08644 A25 1.91858 -0.00010 0.00000 0.00617 0.00083 1.91941 A26 1.57551 0.00000 0.00000 0.01772 0.01988 1.59539 A27 1.58174 0.00017 0.00000 -0.02476 -0.02251 1.55923 A28 2.09415 0.00012 0.00000 -0.00376 -0.00354 2.09061 A29 2.09344 -0.00007 0.00000 0.00446 0.00486 2.09830 A30 2.01451 -0.00008 0.00000 -0.00055 -0.00066 2.01385 D1 -1.03987 -0.00001 0.00000 -0.00378 -0.00195 -1.04182 D2 -2.94687 -0.00005 0.00000 -0.00889 -0.00776 -2.95463 D3 0.60813 0.00000 0.00000 0.00914 0.00960 0.61773 D4 1.92753 -0.00013 0.00000 -0.01624 -0.01536 1.91217 D5 0.02053 -0.00017 0.00000 -0.02135 -0.02117 -0.00064 D6 -2.70766 -0.00012 0.00000 -0.00332 -0.00381 -2.71146 D7 -0.01290 0.00011 0.00000 -0.04419 -0.04410 -0.05700 D8 2.94582 0.00029 0.00000 -0.05195 -0.05241 2.89341 D9 -2.98085 0.00004 0.00000 -0.03972 -0.03913 -3.01997 D10 -0.02213 0.00022 0.00000 -0.04748 -0.04744 -0.06957 D11 3.05186 -0.00006 0.00000 0.13804 0.13805 -3.09328 D12 -1.22071 0.00000 0.00000 0.13653 0.13618 -1.08453 D13 0.91601 0.00000 0.00000 0.14258 0.14222 1.05824 D14 -1.07668 -0.00010 0.00000 0.13632 0.13648 -0.94020 D15 0.93394 -0.00004 0.00000 0.13481 0.13461 1.06855 D16 3.07066 -0.00004 0.00000 0.14086 0.14065 -3.07187 D17 0.93128 -0.00013 0.00000 0.12967 0.13002 1.06130 D18 2.94190 -0.00007 0.00000 0.12816 0.12815 3.07005 D19 -1.20456 -0.00007 0.00000 0.13422 0.13419 -1.07037 D20 1.05162 -0.00008 0.00000 -0.01241 -0.01421 1.03741 D21 -1.90653 -0.00003 0.00000 0.00355 0.00280 -1.90373 D22 2.96711 -0.00035 0.00000 -0.01495 -0.01620 2.95091 D23 0.00896 -0.00030 0.00000 0.00102 0.00081 0.00977 D24 -0.58869 -0.00031 0.00000 -0.00830 -0.00877 -0.59746 D25 2.73634 -0.00026 0.00000 0.00767 0.00824 2.74459 D26 -0.89974 0.00015 0.00000 0.15365 0.15353 -0.74621 D27 -3.03307 0.00005 0.00000 0.14866 0.14846 -2.88461 D28 1.23552 0.00013 0.00000 0.14922 0.14936 1.38487 D29 -3.05646 0.00010 0.00000 0.14830 0.14823 -2.90823 D30 1.09340 -0.00001 0.00000 0.14331 0.14315 1.23655 D31 -0.92120 0.00007 0.00000 0.14387 0.14405 -0.77716 D32 1.22000 0.00012 0.00000 0.15884 0.15867 1.37867 D33 -0.91333 0.00002 0.00000 0.15385 0.15360 -0.75973 D34 -2.92793 0.00010 0.00000 0.15441 0.15450 -2.77344 D35 -0.01151 0.00012 0.00000 -0.17354 -0.17342 -0.18493 D36 1.77596 0.00012 0.00000 -0.14900 -0.14961 1.62635 D37 -1.80645 0.00001 0.00000 -0.14877 -0.14807 -1.95452 D38 -1.80014 0.00012 0.00000 -0.14629 -0.14558 -1.94573 D39 -0.01268 0.00012 0.00000 -0.12175 -0.12177 -0.13445 D40 2.68810 0.00000 0.00000 -0.12152 -0.12024 2.56787 D41 1.79164 0.00006 0.00000 -0.14076 -0.14136 1.65028 D42 -2.70408 0.00006 0.00000 -0.11622 -0.11755 -2.82164 D43 -0.00330 -0.00005 0.00000 -0.11599 -0.11601 -0.11932 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.307262 0.001800 NO RMS Displacement 0.083200 0.001200 NO Predicted change in Energy=-1.168248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548336 0.901284 1.590297 2 6 0 -0.183827 0.672084 1.567057 3 6 0 -1.228667 3.303897 1.542238 4 6 0 -2.060427 2.196134 1.544891 5 1 0 -2.272295 0.081208 1.469671 6 1 0 -3.135015 2.289023 1.324455 7 6 0 0.245871 1.574703 -0.280783 8 1 0 1.296504 1.268309 -0.168271 9 1 0 -0.388668 0.869524 -0.836604 10 6 0 -0.102738 2.910412 -0.230032 11 1 0 0.650976 3.661734 0.049373 12 1 0 -0.942459 3.286388 -0.831655 13 1 0 -1.635736 4.301485 1.326910 14 1 0 0.200068 -0.348370 1.426156 15 1 0 -0.272077 3.312954 2.100182 16 1 0 0.527817 1.357508 2.065564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383821 0.000000 3 C 2.424262 2.831739 0.000000 4 C 1.393174 2.417612 1.385268 0.000000 5 H 1.100542 2.172629 3.388237 2.126843 0.000000 6 H 2.124626 3.373849 2.170613 1.100890 2.374831 7 C 2.678360 2.100921 2.913380 3.006372 3.411125 8 H 3.364578 2.357589 3.666872 3.881336 4.102242 9 H 2.689923 2.420439 3.505803 3.197841 3.080324 10 C 3.072449 2.871622 2.136232 2.737351 3.949730 11 H 3.851168 3.455179 2.426880 3.425822 4.835589 12 H 3.452775 3.628212 2.391147 2.843673 4.163862 13 H 3.411506 3.916409 1.098750 2.158791 4.270401 14 H 2.155341 1.099343 3.923495 3.405648 2.509782 15 H 2.775783 2.695590 1.107451 2.180328 3.852610 16 H 2.178172 1.106685 2.673488 2.770091 3.134431 6 7 8 9 10 6 H 0.000000 7 C 3.810174 0.000000 8 H 4.786277 1.100166 0.000000 9 H 3.771945 1.099479 1.856207 0.000000 10 C 3.463706 1.381384 2.158285 2.148233 0.000000 11 H 4.224203 2.151467 2.488485 3.108416 1.100289 12 H 3.232777 2.155332 3.086370 2.479504 1.099291 13 H 2.509551 3.682453 4.475908 4.244328 2.590219 14 H 4.253112 2.571759 2.521511 2.636277 3.668012 15 H 3.137929 2.993122 3.433205 3.822127 2.370783 16 H 3.851402 2.373185 2.364076 3.082313 2.842335 11 12 13 14 15 11 H 0.000000 12 H 1.859067 0.000000 13 H 2.696374 2.484040 0.000000 14 H 4.263776 4.428831 5.000118 0.000000 15 H 2.275849 3.007621 1.853296 3.752670 0.000000 16 H 3.064253 3.778382 3.727408 1.851022 2.113007 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 1.271055 0.684012 -0.255167 2 6 0 0.388714 1.388317 0.545075 3 6 0 0.370020 -1.442644 0.481389 4 6 0 1.237918 -0.707706 -0.309553 5 1 0 1.903738 1.190714 -0.999585 6 1 0 1.793979 -1.177693 -1.135305 7 6 0 -1.406224 0.722912 -0.320549 8 1 0 -1.961630 1.384851 0.360426 9 1 0 -1.161801 1.159824 -1.299436 10 6 0 -1.496220 -0.649385 -0.190458 11 1 0 -2.022430 -1.083177 0.673003 12 1 0 -1.436186 -1.294528 -1.078505 13 1 0 0.230242 -2.517165 0.299402 14 1 0 0.307932 2.480200 0.445972 15 1 0 0.096426 -1.114295 1.503045 16 1 0 0.058150 0.998235 1.526561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777967 3.8608371 2.4625867 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 142.2231410754 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.001833 0.001446 0.010858 Ang= -1.27 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) = 0.112725428448 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 0.002405280 -0.000940535 0.000615916 2 6 0.000983944 0.000058801 0.001562650 3 6 0.001166300 -0.002883688 -0.000270549 4 6 0.002710758 0.006740760 -0.000204415 5 1 0.002607237 -0.003531077 -0.000590070 6 1 -0.000883246 0.004301179 0.001176574 7 6 0.001145253 -0.003181175 0.000654899 8 1 0.000374416 0.000340600 0.000685759 9 1 0.000373447 -0.000435011 -0.001134630 10 6 -0.001480435 0.002763035 0.001483386 11 1 -0.000143602 0.000161798 -0.000875107 12 1 -0.000681743 -0.000107294 0.000801621 13 1 -0.000316911 -0.000509647 -0.000154357 14 1 -0.000489154 0.000013064 -0.000388945 15 1 -0.004559532 -0.001177192 -0.001640369 16 1 -0.003212012 -0.001613618 -0.001722363 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740760 RMS 0.001952603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006954327 RMS 0.001612099 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 27 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 --- -0.10823 0.00132 0.00714 0.00939 0.01489 Eigenvalues --- 0.01670 0.01749 0.02442 0.02590 0.02854 Eigenvalues --- 0.03121 0.03193 0.03391 0.03543 0.03746 Eigenvalues --- 0.04270 0.04672 0.05135 0.05338 0.06644 Eigenvalues --- 0.07191 0.07585 0.07993 0.09600 0.09811 Eigenvalues --- 0.11523 0.13875 0.14650 0.25888 0.30136 Eigenvalues --- 0.30590 0.31443 0.31507 0.31805 0.31982 Eigenvalues --- 0.32448 0.34039 0.34442 0.42226 0.43805 Eigenvalues --- 0.58956 0.93808 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60119 -0.58181 -0.18171 0.16944 -0.15116 R2 D40 D6 D42 R7 1 -0.14495 -0.13837 0.13834 0.13649 0.11101 RFO step: Lambda0=7.039801876D-07 Lambda=-1.62153828D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04681263 RMS(Int)= 0.00114839 Iteration 2 RMS(Cart)= 0.00137292 RMS(Int)= 0.00031536 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61504 -0.00221 0.00000 -0.00375 -0.00370 2.61134 R2 2.63272 0.00695 0.00000 0.00859 0.00874 2.64146 R3 2.07972 0.00098 0.00000 0.00265 0.00265 2.08237 R4 3.97017 -0.00043 0.00000 0.02903 0.02891 3.99908 R5 2.07746 -0.00013 0.00000 -0.00084 -0.00084 2.07661 R6 2.09133 -0.00384 0.00000 -0.01244 -0.01244 2.07889 R7 2.61778 -0.00615 0.00000 -0.00894 -0.00884 2.60894 R8 4.03689 -0.00142 0.00000 -0.02348 -0.02346 4.01343 R9 2.07634 -0.00032 0.00000 0.00075 0.00075 2.07709 R10 2.09278 -0.00477 0.00000 -0.01409 -0.01409 2.07869 R11 2.08038 0.00099 0.00000 0.00271 0.00271 2.08310 R12 2.07901 0.00033 0.00000 0.00040 0.00040 2.07941 R13 2.07771 0.00064 0.00000 0.00052 0.00052 2.07824 R14 2.61044 0.00311 0.00000 0.00359 0.00345 2.61388 R15 2.07925 -0.00021 0.00000 -0.00037 -0.00037 2.07888 R16 2.07736 0.00005 0.00000 0.00024 0.00024 2.07760 A1 2.11278 -0.00031 0.00000 -0.00025 -0.00046 2.11232 A2 2.12161 -0.00425 0.00000 -0.03306 -0.03293 2.08868 A3 2.03443 0.00454 0.00000 0.03323 0.03327 2.06770 A4 1.71660 0.00018 0.00000 0.00758 0.00698 1.72358 A5 2.09466 0.00029 0.00000 0.00123 0.00133 2.09599 A6 2.12224 -0.00084 0.00000 -0.00742 -0.00740 2.11484 A7 1.78713 -0.00029 0.00000 -0.01044 -0.00992 1.77720 A8 1.56937 0.00000 0.00000 -0.01068 -0.01075 1.55863 A9 1.99115 0.00056 0.00000 0.01128 0.01118 2.00233 A10 1.74240 0.00075 0.00000 0.00351 0.00283 1.74523 A11 2.09899 -0.00062 0.00000 -0.00880 -0.00874 2.09025 A12 2.12259 -0.00028 0.00000 -0.00314 -0.00314 2.11945 A13 1.77207 0.00014 0.00000 -0.00090 -0.00044 1.77163 A14 1.53500 -0.00021 0.00000 0.00851 0.00859 1.54360 A15 1.99470 0.00064 0.00000 0.00804 0.00798 2.00269 A16 2.12069 -0.00027 0.00000 -0.00360 -0.00376 2.11693 A17 2.03056 0.00439 0.00000 0.03415 0.03419 2.06475 A18 2.11558 -0.00410 0.00000 -0.02803 -0.02804 2.08754 A19 1.55652 0.00032 0.00000 0.00454 0.00515 1.56167 A20 1.62186 0.00059 0.00000 -0.01637 -0.01572 1.60614 A21 1.90868 -0.00082 0.00000 0.00357 0.00208 1.91076 A22 2.00890 0.00000 0.00000 0.00204 0.00197 2.01087 A23 2.10195 -0.00014 0.00000 -0.00456 -0.00448 2.09747 A24 2.08644 0.00013 0.00000 0.00599 0.00610 2.09254 A25 1.91941 0.00051 0.00000 0.00470 0.00332 1.92273 A26 1.59539 0.00004 0.00000 -0.00919 -0.00860 1.58679 A27 1.55923 -0.00065 0.00000 0.00885 0.00939 1.56861 A28 2.09061 -0.00037 0.00000 -0.00091 -0.00082 2.08979 A29 2.09830 0.00049 0.00000 -0.00065 -0.00058 2.09772 A30 2.01385 -0.00009 0.00000 -0.00036 -0.00040 2.01345 D1 -1.04182 -0.00030 0.00000 -0.01090 -0.01030 -1.05213 D2 -2.95463 -0.00018 0.00000 -0.00376 -0.00342 -2.95805 D3 0.61773 -0.00035 0.00000 -0.02035 -0.02021 0.59751 D4 1.91217 0.00009 0.00000 -0.00796 -0.00759 1.90458 D5 -0.00064 0.00021 0.00000 -0.00082 -0.00071 -0.00134 D6 -2.71146 0.00003 0.00000 -0.01741 -0.01750 -2.72897 D7 -0.05700 0.00030 0.00000 0.04402 0.04397 -0.01302 D8 2.89341 -0.00004 0.00000 0.05561 0.05560 2.94901 D9 -3.01997 0.00082 0.00000 0.04789 0.04807 -2.97190 D10 -0.06957 0.00048 0.00000 0.05948 0.05970 -0.00986 D11 -3.09328 -0.00065 0.00000 -0.07583 -0.07584 3.11407 D12 -1.08453 -0.00063 0.00000 -0.07369 -0.07376 -1.15829 D13 1.05824 -0.00046 0.00000 -0.07347 -0.07353 0.98471 D14 -0.94020 -0.00036 0.00000 -0.07513 -0.07511 -1.01532 D15 1.06855 -0.00034 0.00000 -0.07300 -0.07304 0.99551 D16 -3.07187 -0.00017 0.00000 -0.07278 -0.07281 3.13851 D17 1.06130 0.00018 0.00000 -0.06714 -0.06706 0.99424 D18 3.07005 0.00021 0.00000 -0.06500 -0.06499 3.00506 D19 -1.07037 0.00038 0.00000 -0.06478 -0.06475 -1.13512 D20 1.03741 -0.00027 0.00000 -0.00415 -0.00469 1.03272 D21 -1.90373 -0.00086 0.00000 -0.02321 -0.02329 -1.92701 D22 2.95091 0.00017 0.00000 -0.00631 -0.00674 2.94417 D23 0.00977 -0.00042 0.00000 -0.02536 -0.02533 -0.01556 D24 -0.59746 -0.00043 0.00000 -0.01585 -0.01604 -0.61350 D25 2.74459 -0.00102 0.00000 -0.03490 -0.03463 2.70995 D26 -0.74621 -0.00063 0.00000 -0.07782 -0.07789 -0.82409 D27 -2.88461 -0.00037 0.00000 -0.07394 -0.07400 -2.95861 D28 1.38487 -0.00026 0.00000 -0.07378 -0.07376 1.31111 D29 -2.90823 -0.00028 0.00000 -0.06930 -0.06934 -2.97758 D30 1.23655 -0.00002 0.00000 -0.06542 -0.06546 1.17110 D31 -0.77716 0.00009 0.00000 -0.06526 -0.06522 -0.84237 D32 1.37867 -0.00090 0.00000 -0.07923 -0.07928 1.29939 D33 -0.75973 -0.00064 0.00000 -0.07536 -0.07539 -0.83512 D34 -2.77344 -0.00053 0.00000 -0.07520 -0.07516 -2.84859 D35 -0.18493 0.00000 0.00000 0.09121 0.09118 -0.09375 D36 1.62635 0.00020 0.00000 0.08234 0.08215 1.70850 D37 -1.95452 0.00024 0.00000 0.07728 0.07742 -1.87710 D38 -1.94573 0.00022 0.00000 0.08530 0.08548 -1.86025 D39 -0.13445 0.00041 0.00000 0.07643 0.07645 -0.05801 D40 2.56787 0.00045 0.00000 0.07137 0.07172 2.63959 D41 1.65028 0.00025 0.00000 0.07611 0.07591 1.72619 D42 -2.82164 0.00045 0.00000 0.06723 0.06688 -2.75476 D43 -0.11932 0.00049 0.00000 0.06218 0.06215 -0.05716 Item Value Threshold Converged? Maximum Force 0.006954 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.170676 0.001800 NO RMS Displacement 0.046756 0.001200 NO Predicted change in Energy=-9.477852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563700 0.904825 1.578210 2 6 0 -0.204488 0.655881 1.567831 3 6 0 -1.205847 3.299667 1.544162 4 6 0 -2.056807 2.212615 1.558874 5 1 0 -2.271591 0.074201 1.425783 6 1 0 -3.134550 2.362228 1.382207 7 6 0 0.278712 1.583094 -0.272055 8 1 0 1.337284 1.330146 -0.109965 9 1 0 -0.298350 0.840709 -0.842430 10 6 0 -0.132642 2.903447 -0.245206 11 1 0 0.592099 3.696022 -0.006912 12 1 0 -1.003295 3.223389 -0.835390 13 1 0 -1.606099 4.303215 1.342131 14 1 0 0.167282 -0.366028 1.409514 15 1 0 -0.248536 3.286209 2.085797 16 1 0 0.501522 1.328658 2.076897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381861 0.000000 3 C 2.421670 2.827169 0.000000 4 C 1.397799 2.419626 1.380591 0.000000 5 H 1.101944 2.152079 3.399037 2.153291 0.000000 6 H 2.151746 3.395783 2.150562 1.102327 2.445745 7 C 2.697779 2.116219 2.906747 3.033686 3.415180 8 H 3.383274 2.376277 3.616996 3.883765 4.118240 9 H 2.732164 2.419159 3.544833 3.277279 3.102580 10 C 3.060598 2.888566 2.123816 2.726603 3.920706 11 H 3.866635 3.515227 2.407392 3.415976 4.834348 12 H 3.393414 3.606336 2.389374 2.804292 4.079076 13 H 3.406844 3.913885 1.099148 2.149587 4.281873 14 H 2.154025 1.098897 3.916750 3.408560 2.478339 15 H 2.767362 2.681204 1.099997 2.167971 3.852969 16 H 2.166441 1.100102 2.661539 2.755862 3.112517 6 7 8 9 10 6 H 0.000000 7 C 3.872207 0.000000 8 H 4.825875 1.100377 0.000000 9 H 3.912551 1.099756 1.857782 0.000000 10 C 3.457288 1.383208 2.157370 2.153839 0.000000 11 H 4.194826 2.152436 2.482597 3.105447 1.100095 12 H 3.193991 2.156724 3.096598 2.484786 1.099417 13 H 2.470869 3.682006 4.428456 4.297844 2.578772 14 H 4.283249 2.576658 2.560221 2.596975 3.676618 15 H 3.110925 2.956021 3.341015 3.815425 2.365061 16 H 3.843420 2.373174 2.341125 3.066000 2.876505 11 12 13 14 15 11 H 0.000000 12 H 1.858774 0.000000 13 H 2.649656 2.504195 0.000000 14 H 4.322844 4.392466 4.995123 0.000000 15 H 2.292171 3.017771 1.852111 3.737526 0.000000 16 H 3.155135 3.786277 3.718862 1.851777 2.096348 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 1.258278 0.699894 -0.275027 2 6 0 0.382379 1.403199 0.529773 3 6 0 0.384891 -1.423745 0.494283 4 6 0 1.252782 -0.697727 -0.296724 5 1 0 1.849197 1.234754 -1.035959 6 1 0 1.833097 -1.210519 -1.081200 7 6 0 -1.439479 0.700436 -0.285912 8 1 0 -1.990511 1.303575 0.451257 9 1 0 -1.245943 1.197783 -1.247501 10 6 0 -1.472646 -0.680731 -0.218514 11 1 0 -2.006867 -1.174080 0.606970 12 1 0 -1.359694 -1.281718 -1.132173 13 1 0 0.267824 -2.503744 0.326878 14 1 0 0.277524 2.490654 0.411357 15 1 0 0.101979 -1.080408 1.500302 16 1 0 0.076166 1.015744 1.512797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784784 3.8566132 2.4549120 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 142.2045813888 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000847 -0.001446 -0.008555 Ang= 1.00 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) = 0.111798378413 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 0.000026078 0.000087393 -0.000266612 2 6 -0.000508310 -0.000611805 0.000029433 3 6 0.000069564 0.001270221 0.000099137 4 6 -0.000901753 -0.000960475 -0.000367009 5 1 0.000037319 0.000138117 0.000177191 6 1 0.000178769 -0.000035509 0.000163693 7 6 0.000163481 0.000545904 0.000028095 8 1 -0.000080217 0.000186734 0.000329909 9 1 0.000211213 0.000003109 -0.000078594 10 6 0.000229927 -0.000858633 -0.000333279 11 1 -0.000128294 0.000250594 -0.000278981 12 1 -0.000252917 -0.000186310 0.000221515 13 1 0.000262543 0.000147005 0.000103249 14 1 -0.000126414 0.000001662 -0.000168190 15 1 0.000354597 -0.000214138 0.000226446 16 1 0.000464413 0.000236130 0.000113996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270221 RMS 0.000373848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139139 RMS 0.000183592 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.10846 0.00120 0.00919 0.00988 0.01491 Eigenvalues --- 0.01653 0.01792 0.02466 0.02585 0.02867 Eigenvalues --- 0.03128 0.03192 0.03388 0.03549 0.03737 Eigenvalues --- 0.04278 0.04679 0.05154 0.05411 0.06651 Eigenvalues --- 0.07183 0.07598 0.07998 0.09640 0.09869 Eigenvalues --- 0.11530 0.13933 0.14664 0.25892 0.30370 Eigenvalues --- 0.30597 0.31442 0.31532 0.31807 0.31986 Eigenvalues --- 0.32520 0.34041 0.34450 0.42268 0.43995 Eigenvalues --- 0.59198 0.93896 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60253 -0.58117 -0.18042 0.17082 -0.15110 R2 D6 D40 D42 R7 1 -0.14368 0.14048 -0.13830 0.13636 0.10602 RFO step: Lambda0=1.566950566D-07 Lambda=-3.36726023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05051261 RMS(Int)= 0.00136346 Iteration 2 RMS(Cart)= 0.00170043 RMS(Int)= 0.00043806 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00043806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00004 0.00000 -0.00095 -0.00074 2.61060 R2 2.64146 -0.00003 0.00000 -0.00306 -0.00276 2.63870 R3 2.08237 -0.00015 0.00000 -0.00076 -0.00076 2.08161 R4 3.99908 0.00003 0.00000 0.00829 0.00817 4.00725 R5 2.07661 -0.00002 0.00000 -0.00034 -0.00034 2.07627 R6 2.07889 0.00050 0.00000 0.00240 0.00240 2.08129 R7 2.60894 0.00114 0.00000 0.00423 0.00434 2.61328 R8 4.01343 0.00022 0.00000 -0.01372 -0.01380 3.99963 R9 2.07709 0.00002 0.00000 -0.00087 -0.00087 2.07622 R10 2.07869 0.00042 0.00000 0.00410 0.00410 2.08280 R11 2.08310 -0.00021 0.00000 -0.00198 -0.00198 2.08112 R12 2.07941 -0.00007 0.00000 -0.00062 -0.00062 2.07879 R13 2.07824 -0.00007 0.00000 -0.00028 -0.00028 2.07796 R14 2.61388 -0.00048 0.00000 -0.00144 -0.00175 2.61213 R15 2.07888 0.00004 0.00000 0.00047 0.00047 2.07935 R16 2.07760 0.00003 0.00000 0.00103 0.00103 2.07862 A1 2.11232 0.00010 0.00000 0.00417 0.00394 2.11626 A2 2.08868 0.00003 0.00000 0.00507 0.00518 2.09385 A3 2.06770 -0.00012 0.00000 -0.00830 -0.00824 2.05946 A4 1.72358 -0.00004 0.00000 0.01229 0.01136 1.73493 A5 2.09599 0.00001 0.00000 -0.00010 0.00006 2.09604 A6 2.11484 0.00004 0.00000 0.00304 0.00308 2.11792 A7 1.77720 0.00001 0.00000 -0.00558 -0.00497 1.77224 A8 1.55863 -0.00010 0.00000 -0.01194 -0.01188 1.54674 A9 2.00233 0.00001 0.00000 -0.00122 -0.00133 2.00100 A10 1.74523 -0.00031 0.00000 -0.00881 -0.00962 1.73561 A11 2.09025 0.00014 0.00000 0.00518 0.00540 2.09565 A12 2.11945 -0.00004 0.00000 -0.00205 -0.00211 2.11734 A13 1.77163 0.00015 0.00000 0.00379 0.00437 1.77600 A14 1.54360 0.00005 0.00000 0.00497 0.00501 1.54861 A15 2.00269 -0.00005 0.00000 -0.00313 -0.00319 1.99950 A16 2.11693 -0.00002 0.00000 -0.00106 -0.00141 2.11552 A17 2.06475 -0.00001 0.00000 -0.00207 -0.00196 2.06279 A18 2.08754 0.00003 0.00000 0.00414 0.00431 2.09185 A19 1.56167 -0.00002 0.00000 0.01060 0.01149 1.57316 A20 1.60614 -0.00016 0.00000 -0.02589 -0.02506 1.58108 A21 1.91076 0.00018 0.00000 0.01147 0.00935 1.92011 A22 2.01087 0.00005 0.00000 0.00148 0.00144 2.01231 A23 2.09747 -0.00004 0.00000 -0.00139 -0.00136 2.09612 A24 2.09254 0.00000 0.00000 0.00132 0.00151 2.09405 A25 1.92273 0.00015 0.00000 -0.00201 -0.00407 1.91866 A26 1.58679 -0.00015 0.00000 -0.01381 -0.01300 1.57379 A27 1.56861 -0.00006 0.00000 0.01769 0.01862 1.58723 A28 2.08979 0.00007 0.00000 0.00540 0.00558 2.09537 A29 2.09772 -0.00001 0.00000 -0.00450 -0.00445 2.09327 A30 2.01345 -0.00004 0.00000 -0.00179 -0.00181 2.01163 D1 -1.05213 0.00007 0.00000 0.00736 0.00795 -1.04418 D2 -2.95805 0.00009 0.00000 0.00596 0.00635 -2.95170 D3 0.59751 -0.00007 0.00000 0.00141 0.00152 0.59903 D4 1.90458 0.00012 0.00000 0.01242 0.01274 1.91732 D5 -0.00134 0.00014 0.00000 0.01102 0.01114 0.00980 D6 -2.72897 -0.00002 0.00000 0.00647 0.00631 -2.72266 D7 -0.01302 0.00001 0.00000 0.02387 0.02384 0.01082 D8 2.94901 0.00005 0.00000 0.03072 0.03042 2.97944 D9 -2.97190 -0.00005 0.00000 0.01750 0.01778 -2.95412 D10 -0.00986 -0.00001 0.00000 0.02435 0.02437 0.01450 D11 3.11407 -0.00012 0.00000 -0.08771 -0.08765 3.02642 D12 -1.15829 -0.00007 0.00000 -0.08603 -0.08611 -1.24440 D13 0.98471 -0.00010 0.00000 -0.09298 -0.09310 0.89161 D14 -1.01532 -0.00012 0.00000 -0.08529 -0.08520 -1.10052 D15 0.99551 -0.00007 0.00000 -0.08361 -0.08366 0.91184 D16 3.13851 -0.00010 0.00000 -0.09055 -0.09065 3.04785 D17 0.99424 -0.00013 0.00000 -0.08971 -0.08956 0.90468 D18 3.00506 -0.00009 0.00000 -0.08803 -0.08801 2.91705 D19 -1.13512 -0.00011 0.00000 -0.09497 -0.09500 -1.23013 D20 1.03272 -0.00009 0.00000 0.00502 0.00446 1.03718 D21 -1.92701 -0.00013 0.00000 -0.00128 -0.00159 -1.92860 D22 2.94417 -0.00005 0.00000 0.00576 0.00540 2.94957 D23 -0.01556 -0.00009 0.00000 -0.00054 -0.00065 -0.01621 D24 -0.61350 0.00006 0.00000 0.00506 0.00496 -0.60854 D25 2.70995 0.00002 0.00000 -0.00124 -0.00109 2.70886 D26 -0.82409 -0.00006 0.00000 -0.08966 -0.08946 -0.91356 D27 -2.95861 -0.00011 0.00000 -0.08892 -0.08888 -3.04749 D28 1.31111 -0.00007 0.00000 -0.08736 -0.08716 1.22394 D29 -2.97758 -0.00016 0.00000 -0.09338 -0.09330 -3.07087 D30 1.17110 -0.00020 0.00000 -0.09264 -0.09272 1.07838 D31 -0.84237 -0.00016 0.00000 -0.09108 -0.09100 -0.93338 D32 1.29939 -0.00012 0.00000 -0.09147 -0.09142 1.20798 D33 -0.83512 -0.00017 0.00000 -0.09074 -0.09083 -0.92596 D34 -2.84859 -0.00013 0.00000 -0.08917 -0.08912 -2.93771 D35 -0.09375 0.00024 0.00000 0.10782 0.10793 0.01418 D36 1.70850 0.00019 0.00000 0.09182 0.09164 1.80013 D37 -1.87710 0.00022 0.00000 0.08912 0.08945 -1.78765 D38 -1.86025 0.00017 0.00000 0.08762 0.08793 -1.77232 D39 -0.05801 0.00012 0.00000 0.07163 0.07163 0.01363 D40 2.63959 0.00015 0.00000 0.06893 0.06945 2.70903 D41 1.72619 0.00015 0.00000 0.08366 0.08345 1.80963 D42 -2.75476 0.00010 0.00000 0.06766 0.06715 -2.68760 D43 -0.05716 0.00013 0.00000 0.06496 0.06497 0.00780 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.186352 0.001800 NO RMS Displacement 0.050443 0.001200 NO Predicted change in Energy=-2.023576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578696 0.912092 1.566141 2 6 0 -0.224746 0.637815 1.559355 3 6 0 -1.181800 3.300720 1.549401 4 6 0 -2.051714 2.225871 1.567547 5 1 0 -2.305260 0.101068 1.399612 6 1 0 -3.130028 2.390713 1.416282 7 6 0 0.314251 1.598138 -0.252816 8 1 0 1.376512 1.404598 -0.042467 9 1 0 -0.199737 0.817775 -0.832460 10 6 0 -0.165571 2.894435 -0.262182 11 1 0 0.517099 3.736158 -0.071846 12 1 0 -1.065643 3.142392 -0.843820 13 1 0 -1.563660 4.315043 1.369263 14 1 0 0.128943 -0.386646 1.378901 15 1 0 -0.212740 3.262271 2.073060 16 1 0 0.493782 1.285835 2.085477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381468 0.000000 3 C 2.421436 2.829685 0.000000 4 C 1.396339 2.420703 1.382888 0.000000 5 H 1.101539 2.154566 3.394462 2.146457 0.000000 6 H 2.148351 3.396143 2.154396 1.101279 2.433721 7 C 2.713395 2.120543 2.895676 3.050501 3.439997 8 H 3.400505 2.391196 3.560096 3.875482 4.163440 9 H 2.768341 2.398706 3.578089 3.342541 3.151038 10 C 3.044565 2.900661 2.116512 2.711534 3.891366 11 H 3.879524 3.579229 2.388369 3.401084 4.831643 12 H 3.323458 3.571451 2.401263 2.761709 3.977347 13 H 3.408675 3.918014 1.098689 2.154565 4.278841 14 H 2.153557 1.098717 3.917115 3.408239 2.482667 15 H 2.765166 2.674286 1.102168 2.170597 3.850374 16 H 2.168999 1.101371 2.674829 2.762511 3.115882 6 7 8 9 10 6 H 0.000000 7 C 3.908595 0.000000 8 H 4.838313 1.100047 0.000000 9 H 4.014670 1.099608 1.858228 0.000000 10 C 3.443687 1.382282 2.155437 2.153811 0.000000 11 H 4.162485 2.155232 2.485080 3.099894 1.100347 12 H 3.151946 2.153627 3.102614 2.480678 1.099961 13 H 2.481685 3.679573 4.371302 4.351867 2.575731 14 H 4.282057 2.576084 2.604856 2.539445 3.680406 15 H 3.114729 2.908050 3.232974 3.797074 2.364504 16 H 3.847151 2.365879 2.306830 3.035524 2.921274 11 12 13 14 15 11 H 0.000000 12 H 1.858379 0.000000 13 H 2.596432 2.553598 0.000000 14 H 4.387806 4.338391 4.997087 0.000000 15 H 2.314704 3.041381 1.851660 3.730040 0.000000 16 H 3.264761 3.802550 3.731237 1.851905 2.098958 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 1.254970 0.697456 -0.287794 2 6 0 0.385250 1.416036 0.509504 3 6 0 0.380031 -1.413642 0.512891 4 6 0 1.257279 -0.698869 -0.282039 5 1 0 1.842446 1.212343 -1.064422 6 1 0 1.856433 -1.221254 -1.044237 7 6 0 -1.458114 0.690729 -0.247230 8 1 0 -1.998859 1.234822 0.541225 9 1 0 -1.306160 1.247819 -1.183017 10 6 0 -1.454136 -0.691506 -0.257803 11 1 0 -2.002732 -1.250120 0.515344 12 1 0 -1.291567 -1.232747 -1.201489 13 1 0 0.269811 -2.497933 0.374031 14 1 0 0.271685 2.499143 0.364036 15 1 0 0.078668 -1.046115 1.507315 16 1 0 0.088596 1.052819 1.506042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3790924 3.8576303 2.4531880 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 142.2031197310 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000811 0.000605 -0.002539 Ang= 0.31 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) = 0.111680148927 A.U. after 14 cycles NFock= 13 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 0.000166134 -0.000498473 0.000206961 2 6 0.000630376 0.000094923 -0.000186556 3 6 0.000282327 -0.000686269 0.000550806 4 6 0.000688516 0.001813354 0.000229939 5 1 0.000353552 -0.000773402 0.000150726 6 1 -0.000254301 0.000596886 -0.000366074 7 6 -0.000027132 -0.000852497 0.000079927 8 1 0.000136771 0.000119663 -0.000206047 9 1 0.000029834 -0.000066772 -0.000090749 10 6 -0.000473188 0.000856964 -0.000112661 11 1 -0.000013460 -0.000079203 0.000050623 12 1 0.000197518 0.000053263 -0.000075100 13 1 -0.000243753 0.000006442 -0.000079488 14 1 -0.000111521 -0.000149038 0.000021155 15 1 -0.000851447 -0.000255454 -0.000277047 16 1 -0.000510227 -0.000180388 0.000103586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813354 RMS 0.000453046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001578217 RMS 0.000311148 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 26 28 29 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 --- -0.10793 0.00167 0.00911 0.01058 0.01453 Eigenvalues --- 0.01660 0.01723 0.02467 0.02527 0.02884 Eigenvalues --- 0.03120 0.03181 0.03493 0.03550 0.03737 Eigenvalues --- 0.04355 0.04677 0.05144 0.05382 0.06644 Eigenvalues --- 0.07187 0.07630 0.08057 0.09671 0.10312 Eigenvalues --- 0.11600 0.13963 0.14611 0.25926 0.30527 Eigenvalues --- 0.30647 0.31442 0.31601 0.31812 0.32000 Eigenvalues --- 0.32676 0.34048 0.34456 0.42328 0.44133 Eigenvalues --- 0.59818 0.93921 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D6 1 -0.60907 -0.56542 -0.18432 0.18189 0.15099 D25 D42 R2 D40 R1 1 -0.14797 0.14356 -0.14095 -0.13570 0.11083 RFO step: Lambda0=2.905845793D-07 Lambda=-5.54193984D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00706235 RMS(Int)= 0.00002775 Iteration 2 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00006 0.00000 0.00082 0.00082 2.61142 R2 2.63870 0.00158 0.00000 0.00268 0.00268 2.64138 R3 2.08161 0.00031 0.00000 0.00059 0.00059 2.08220 R4 4.00725 0.00014 0.00000 -0.00194 -0.00194 4.00531 R5 2.07627 0.00010 0.00000 0.00041 0.00041 2.07668 R6 2.08129 -0.00039 0.00000 -0.00121 -0.00121 2.08008 R7 2.61328 -0.00121 0.00000 -0.00249 -0.00249 2.61079 R8 3.99963 0.00010 0.00000 0.00455 0.00455 4.00418 R9 2.07622 0.00010 0.00000 0.00046 0.00046 2.07668 R10 2.08280 -0.00087 0.00000 -0.00275 -0.00275 2.08005 R11 2.08112 0.00039 0.00000 0.00119 0.00119 2.08231 R12 2.07879 0.00007 0.00000 0.00036 0.00036 2.07915 R13 2.07796 0.00008 0.00000 0.00001 0.00001 2.07797 R14 2.61213 0.00082 0.00000 0.00116 0.00116 2.61329 R15 2.07935 -0.00006 0.00000 -0.00022 -0.00022 2.07913 R16 2.07862 -0.00011 0.00000 -0.00069 -0.00069 2.07794 A1 2.11626 -0.00011 0.00000 -0.00075 -0.00076 2.11550 A2 2.09385 -0.00076 0.00000 -0.00651 -0.00650 2.08735 A3 2.05946 0.00087 0.00000 0.00721 0.00721 2.06667 A4 1.73493 -0.00010 0.00000 -0.00122 -0.00124 1.73369 A5 2.09604 -0.00003 0.00000 -0.00238 -0.00238 2.09367 A6 2.11792 -0.00016 0.00000 -0.00283 -0.00284 2.11509 A7 1.77224 0.00010 0.00000 0.00258 0.00259 1.77483 A8 1.54674 0.00022 0.00000 0.00555 0.00556 1.55230 A9 2.00100 0.00011 0.00000 0.00267 0.00265 2.00365 A10 1.73561 0.00002 0.00000 -0.00231 -0.00232 1.73329 A11 2.09565 -0.00012 0.00000 -0.00153 -0.00153 2.09411 A12 2.11734 -0.00009 0.00000 -0.00181 -0.00181 2.11553 A13 1.77600 -0.00007 0.00000 -0.00209 -0.00209 1.77391 A14 1.54861 0.00017 0.00000 0.00330 0.00329 1.55190 A15 1.99950 0.00017 0.00000 0.00394 0.00394 2.00344 A16 2.11552 0.00001 0.00000 -0.00040 -0.00041 2.11511 A17 2.06279 0.00056 0.00000 0.00394 0.00394 2.06673 A18 2.09185 -0.00058 0.00000 -0.00420 -0.00419 2.08766 A19 1.57316 0.00010 0.00000 0.00067 0.00068 1.57384 A20 1.58108 0.00012 0.00000 0.00398 0.00399 1.58507 A21 1.92011 -0.00009 0.00000 -0.00112 -0.00114 1.91897 A22 2.01231 0.00000 0.00000 -0.00042 -0.00042 2.01189 A23 2.09612 -0.00013 0.00000 -0.00193 -0.00193 2.09418 A24 2.09405 0.00007 0.00000 0.00090 0.00090 2.09495 A25 1.91866 0.00003 0.00000 0.00047 0.00044 1.91910 A26 1.57379 0.00005 0.00000 -0.00077 -0.00076 1.57302 A27 1.58723 -0.00002 0.00000 -0.00094 -0.00093 1.58631 A28 2.09537 -0.00011 0.00000 -0.00140 -0.00140 2.09398 A29 2.09327 0.00009 0.00000 0.00154 0.00154 2.09481 A30 2.01163 -0.00001 0.00000 0.00039 0.00039 2.01202 D1 -1.04418 -0.00003 0.00000 0.00145 0.00146 -1.04272 D2 -2.95170 -0.00007 0.00000 0.00003 0.00004 -2.95166 D3 0.59903 0.00014 0.00000 0.00670 0.00670 0.60573 D4 1.91732 0.00003 0.00000 0.00187 0.00187 1.91919 D5 0.00980 -0.00002 0.00000 0.00045 0.00045 0.01026 D6 -2.72266 0.00019 0.00000 0.00712 0.00711 -2.71554 D7 0.01082 -0.00013 0.00000 -0.01028 -0.01028 0.00053 D8 2.97944 -0.00024 0.00000 -0.01498 -0.01500 2.96444 D9 -2.95412 -0.00002 0.00000 -0.00934 -0.00933 -2.96345 D10 0.01450 -0.00014 0.00000 -0.01404 -0.01405 0.00046 D11 3.02642 -0.00006 0.00000 0.00834 0.00834 3.03476 D12 -1.24440 -0.00005 0.00000 0.00796 0.00796 -1.23643 D13 0.89161 0.00006 0.00000 0.01042 0.01042 0.90203 D14 -1.10052 -0.00009 0.00000 0.00622 0.00621 -1.09431 D15 0.91184 -0.00009 0.00000 0.00584 0.00583 0.91768 D16 3.04785 0.00003 0.00000 0.00829 0.00829 3.05614 D17 0.90468 0.00007 0.00000 0.01031 0.01031 0.91500 D18 2.91705 0.00008 0.00000 0.00993 0.00994 2.92699 D19 -1.23013 0.00019 0.00000 0.01239 0.01239 -1.21774 D20 1.03718 0.00016 0.00000 0.00600 0.00599 1.04317 D21 -1.92860 0.00017 0.00000 0.00997 0.00996 -1.91864 D22 2.94957 0.00005 0.00000 0.00131 0.00132 2.95089 D23 -0.01621 0.00005 0.00000 0.00529 0.00529 -0.01092 D24 -0.60854 -0.00003 0.00000 0.00390 0.00390 -0.60464 D25 2.70886 -0.00003 0.00000 0.00788 0.00787 2.71673 D26 -0.91356 -0.00014 0.00000 0.00648 0.00649 -0.90707 D27 -3.04749 -0.00004 0.00000 0.00823 0.00823 -3.03925 D28 1.22394 -0.00004 0.00000 0.00787 0.00787 1.23181 D29 -3.07087 0.00001 0.00000 0.00967 0.00967 -3.06121 D30 1.07838 0.00011 0.00000 0.01141 0.01141 1.08979 D31 -0.93338 0.00011 0.00000 0.01105 0.01105 -0.92233 D32 1.20798 -0.00020 0.00000 0.00506 0.00507 1.21304 D33 -0.92596 -0.00010 0.00000 0.00681 0.00681 -0.91915 D34 -2.93771 -0.00010 0.00000 0.00645 0.00645 -2.93126 D35 0.01418 -0.00012 0.00000 -0.01140 -0.01140 0.00279 D36 1.80013 -0.00010 0.00000 -0.01275 -0.01275 1.78738 D37 -1.78765 -0.00016 0.00000 -0.01131 -0.01131 -1.79896 D38 -1.77232 -0.00012 0.00000 -0.01052 -0.01052 -1.78285 D39 0.01363 -0.00010 0.00000 -0.01188 -0.01188 0.00175 D40 2.70903 -0.00016 0.00000 -0.01044 -0.01044 2.69860 D41 1.80963 0.00001 0.00000 -0.00668 -0.00668 1.80295 D42 -2.68760 0.00004 0.00000 -0.00804 -0.00804 -2.69564 D43 0.00780 -0.00003 0.00000 -0.00660 -0.00660 0.00121 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.028031 0.001800 NO RMS Displacement 0.007065 0.001200 NO Predicted change in Energy=-2.766667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576275 0.911705 1.568823 2 6 0 -0.221313 0.640309 1.560007 3 6 0 -1.183630 3.300842 1.551575 4 6 0 -2.051694 2.226121 1.564969 5 1 0 -2.296259 0.093314 1.407762 6 1 0 -3.128428 2.393788 1.401449 7 6 0 0.308825 1.595794 -0.256133 8 1 0 1.372065 1.398217 -0.053620 9 1 0 -0.211101 0.818788 -0.835002 10 6 0 -0.163991 2.895338 -0.261082 11 1 0 0.523709 3.731268 -0.064110 12 1 0 -1.060899 3.152278 -0.843019 13 1 0 -1.567071 4.314272 1.368305 14 1 0 0.131805 -0.385249 1.383389 15 1 0 -0.218399 3.261019 2.079126 16 1 0 0.493646 1.290474 2.087008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381903 0.000000 3 C 2.421249 2.829234 0.000000 4 C 1.397758 2.421800 1.381572 0.000000 5 H 1.101853 2.151228 3.398068 2.152531 0.000000 6 H 2.152618 3.398698 2.151167 1.101911 2.446370 7 C 2.711466 2.119519 2.898693 3.047256 3.436925 8 H 3.400254 2.391040 3.567662 3.876516 4.158727 9 H 2.765992 2.401672 3.578010 3.335900 3.147092 10 C 3.045965 2.899105 2.118920 2.710302 3.896531 11 H 3.876383 3.570272 2.389710 3.398833 4.832529 12 H 3.332081 3.576231 2.402335 2.763666 3.993669 13 H 3.408483 3.917373 1.098933 2.152652 4.283662 14 H 2.152676 1.098934 3.917388 3.408796 2.474896 15 H 2.761071 2.671631 1.100713 2.167105 3.847413 16 H 2.167154 1.100732 2.672363 2.761651 3.110971 6 7 8 9 10 6 H 0.000000 7 C 3.898599 0.000000 8 H 4.833510 1.100240 0.000000 9 H 3.999141 1.099614 1.858147 0.000000 10 C 3.435614 1.382893 2.154966 2.154917 0.000000 11 H 4.156298 2.154831 2.482528 3.101090 1.100230 12 H 3.144458 2.154813 3.101483 2.483424 1.099597 13 H 2.475316 3.680747 4.377643 4.348749 2.576219 14 H 4.283981 2.577577 2.604610 2.547264 3.681581 15 H 3.111206 2.916226 3.247801 3.802196 2.369231 16 H 3.847949 2.370166 2.316358 3.042581 2.919178 11 12 13 14 15 11 H 0.000000 12 H 1.858202 0.000000 13 H 2.600589 2.548802 0.000000 14 H 4.381159 4.346669 4.997189 0.000000 15 H 2.316316 3.043118 1.852978 3.728533 0.000000 16 H 3.253565 3.803680 3.729134 1.853121 2.095260 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 1.254278 0.699357 -0.287101 2 6 0 0.382970 1.415265 0.511620 3 6 0 0.384499 -1.413969 0.512766 4 6 0 1.255241 -0.698400 -0.286302 5 1 0 1.840959 1.223583 -1.058511 6 1 0 1.843006 -1.222786 -1.056860 7 6 0 -1.456932 0.690354 -0.251023 8 1 0 -2.001431 1.238421 0.532349 9 1 0 -1.303344 1.242163 -1.189676 10 6 0 -1.454848 -0.692536 -0.252846 11 1 0 -1.999116 -1.244102 0.528214 12 1 0 -1.298456 -1.241254 -1.192827 13 1 0 0.273746 -2.498054 0.370831 14 1 0 0.271826 2.499134 0.368340 15 1 0 0.090546 -1.046395 1.507779 16 1 0 0.091014 1.048865 1.507675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750380 3.8594616 2.4541356 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 142.1992676951 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000688 -0.000357 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) = 0.111655648768 A.U. after 12 cycles NFock= 11 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 -0.000112360 0.000176324 -0.000065697 2 6 -0.000206872 0.000073698 0.000151850 3 6 0.000122023 0.000172575 0.000059232 4 6 -0.000146281 -0.000530682 -0.000059481 5 1 -0.000067378 0.000057129 0.000015289 6 1 0.000023424 -0.000091850 0.000020305 7 6 0.000010882 -0.000038886 0.000070229 8 1 -0.000009446 0.000008552 -0.000016127 9 1 -0.000022228 0.000013798 -0.000010076 10 6 0.000098671 0.000015935 -0.000004417 11 1 0.000006122 0.000016417 -0.000017170 12 1 -0.000009911 -0.000010501 -0.000022834 13 1 0.000061478 -0.000001226 0.000024992 14 1 0.000076481 0.000080584 -0.000028430 15 1 0.000066783 0.000073941 -0.000018838 16 1 0.000108613 -0.000015806 -0.000098828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000530682 RMS 0.000108037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379104 RMS 0.000068099 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 26 28 29 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 --- -0.10691 -0.00048 0.00937 0.01083 0.01435 Eigenvalues --- 0.01648 0.01736 0.02461 0.02532 0.02922 Eigenvalues --- 0.03115 0.03183 0.03492 0.03570 0.03769 Eigenvalues --- 0.04457 0.04665 0.05206 0.05368 0.06641 Eigenvalues --- 0.07194 0.07654 0.08063 0.09675 0.10532 Eigenvalues --- 0.11625 0.13959 0.14617 0.25931 0.30542 Eigenvalues --- 0.30724 0.31443 0.31605 0.31812 0.32013 Eigenvalues --- 0.32750 0.34053 0.34458 0.42466 0.44806 Eigenvalues --- 0.60001 0.93969 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60476 -0.57193 -0.18373 0.17760 -0.14595 D6 D42 R2 D40 R1 1 0.14533 0.14455 -0.13967 -0.13657 0.11013 RFO step: Lambda0=1.400147338D-08 Lambda=-4.84547238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08279439 RMS(Int)= 0.00360730 Iteration 2 RMS(Cart)= 0.00445315 RMS(Int)= 0.00115238 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00115238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61142 0.00001 0.00000 -0.00325 -0.00267 2.60874 R2 2.64138 -0.00038 0.00000 -0.01084 -0.01012 2.63126 R3 2.08220 0.00000 0.00000 0.00047 0.00047 2.08267 R4 4.00531 -0.00003 0.00000 -0.02168 -0.02189 3.98342 R5 2.07668 -0.00005 0.00000 -0.00248 -0.00248 2.07420 R6 2.08008 0.00001 0.00000 -0.00139 -0.00139 2.07869 R7 2.61079 0.00038 0.00000 0.00923 0.00940 2.62019 R8 4.00418 0.00004 0.00000 0.02556 0.02526 4.02944 R9 2.07668 -0.00003 0.00000 -0.00167 -0.00167 2.07501 R10 2.08005 0.00005 0.00000 -0.00230 -0.00230 2.07775 R11 2.08231 -0.00004 0.00000 -0.00039 -0.00039 2.08192 R12 2.07915 -0.00001 0.00000 0.00041 0.00041 2.07956 R13 2.07797 0.00001 0.00000 0.00131 0.00131 2.07928 R14 2.61329 -0.00003 0.00000 0.00143 0.00075 2.61404 R15 2.07913 0.00001 0.00000 -0.00017 -0.00017 2.07896 R16 2.07794 0.00002 0.00000 0.00055 0.00055 2.07848 A1 2.11550 -0.00004 0.00000 -0.00831 -0.00875 2.10675 A2 2.08735 0.00011 0.00000 0.00842 0.00864 2.09600 A3 2.06667 -0.00007 0.00000 -0.00045 -0.00037 2.06630 A4 1.73369 0.00009 0.00000 -0.00309 -0.00537 1.72833 A5 2.09367 0.00000 0.00000 0.01346 0.01354 2.10721 A6 2.11509 0.00008 0.00000 0.01527 0.01516 2.13024 A7 1.77483 -0.00008 0.00000 -0.01542 -0.01365 1.76118 A8 1.55230 -0.00010 0.00000 -0.01756 -0.01737 1.53494 A9 2.00365 -0.00005 0.00000 -0.01491 -0.01542 1.98823 A10 1.73329 0.00003 0.00000 0.02619 0.02381 1.75710 A11 2.09411 0.00002 0.00000 -0.00302 -0.00262 2.09150 A12 2.11553 0.00003 0.00000 0.01276 0.01287 2.12839 A13 1.77391 -0.00002 0.00000 -0.00329 -0.00164 1.77227 A14 1.55190 -0.00003 0.00000 -0.03053 -0.03053 1.52137 A15 2.00344 -0.00004 0.00000 -0.00736 -0.00763 1.99581 A16 2.11511 -0.00001 0.00000 0.00513 0.00439 2.11950 A17 2.06673 -0.00008 0.00000 -0.00545 -0.00523 2.06150 A18 2.08766 0.00010 0.00000 -0.00001 0.00038 2.08804 A19 1.57384 0.00002 0.00000 -0.01994 -0.01741 1.55643 A20 1.58507 -0.00001 0.00000 0.03990 0.04179 1.62685 A21 1.91897 0.00000 0.00000 -0.00823 -0.01354 1.90543 A22 2.01189 0.00001 0.00000 -0.00173 -0.00182 2.01007 A23 2.09418 -0.00002 0.00000 0.00409 0.00414 2.09832 A24 2.09495 0.00000 0.00000 -0.00712 -0.00661 2.08834 A25 1.91910 -0.00007 0.00000 0.00389 -0.00153 1.91757 A26 1.57302 0.00002 0.00000 0.02152 0.02339 1.59641 A27 1.58631 0.00005 0.00000 -0.03018 -0.02758 1.55873 A28 2.09398 0.00003 0.00000 -0.00409 -0.00367 2.09031 A29 2.09481 -0.00002 0.00000 0.00397 0.00410 2.09891 A30 2.01202 0.00000 0.00000 0.00218 0.00213 2.01415 D1 -1.04272 -0.00001 0.00000 -0.00464 -0.00290 -1.04562 D2 -2.95166 0.00003 0.00000 0.01106 0.01230 -2.93936 D3 0.60573 -0.00005 0.00000 -0.02418 -0.02388 0.58185 D4 1.91919 0.00000 0.00000 -0.00687 -0.00599 1.91320 D5 0.01026 0.00004 0.00000 0.00884 0.00920 0.01946 D6 -2.71554 -0.00004 0.00000 -0.02641 -0.02698 -2.74252 D7 0.00053 -0.00001 0.00000 -0.03936 -0.03946 -0.03892 D8 2.96444 0.00003 0.00000 -0.04154 -0.04240 2.92204 D9 -2.96345 -0.00003 0.00000 -0.03807 -0.03734 -3.00079 D10 0.00046 0.00000 0.00000 -0.04025 -0.04028 -0.03983 D11 3.03476 0.00003 0.00000 0.14115 0.14143 -3.10700 D12 -1.23643 0.00004 0.00000 0.13948 0.13940 -1.09703 D13 0.90203 0.00004 0.00000 0.14720 0.14710 1.04913 D14 -1.09431 0.00004 0.00000 0.14937 0.14960 -0.94471 D15 0.91768 0.00005 0.00000 0.14770 0.14758 1.06525 D16 3.05614 0.00005 0.00000 0.15541 0.15527 -3.07177 D17 0.91500 -0.00004 0.00000 0.12906 0.12941 1.04441 D18 2.92699 -0.00003 0.00000 0.12739 0.12739 3.05437 D19 -1.21774 -0.00003 0.00000 0.13510 0.13508 -1.08265 D20 1.04317 0.00001 0.00000 -0.01505 -0.01679 1.02638 D21 -1.91864 0.00000 0.00000 -0.01231 -0.01325 -1.93189 D22 2.95089 0.00002 0.00000 -0.00266 -0.00377 2.94712 D23 -0.01092 0.00000 0.00000 0.00008 -0.00023 -0.01115 D24 -0.60464 0.00003 0.00000 0.00229 0.00190 -0.60274 D25 2.71673 0.00001 0.00000 0.00503 0.00544 2.72218 D26 -0.90707 0.00002 0.00000 0.15470 0.15500 -0.75207 D27 -3.03925 0.00000 0.00000 0.14900 0.14914 -2.89011 D28 1.23181 0.00000 0.00000 0.14671 0.14726 1.37907 D29 -3.06121 0.00000 0.00000 0.14974 0.14974 -2.91147 D30 1.08979 -0.00003 0.00000 0.14404 0.14389 1.23367 D31 -0.92233 -0.00002 0.00000 0.14176 0.14200 -0.78033 D32 1.21304 0.00005 0.00000 0.16420 0.16405 1.37709 D33 -0.91915 0.00003 0.00000 0.15850 0.15819 -0.76095 D34 -2.93126 0.00003 0.00000 0.15621 0.15631 -2.77495 D35 0.00279 0.00003 0.00000 -0.17423 -0.17345 -0.17066 D36 1.78738 0.00002 0.00000 -0.14661 -0.14688 1.64050 D37 -1.79896 0.00002 0.00000 -0.14081 -0.13974 -1.93870 D38 -1.78285 0.00000 0.00000 -0.14569 -0.14465 -1.92750 D39 0.00175 0.00000 0.00000 -0.11807 -0.11809 -0.11634 D40 2.69860 0.00000 0.00000 -0.11227 -0.11095 2.58765 D41 1.80295 0.00001 0.00000 -0.13308 -0.13335 1.66960 D42 -2.69564 0.00001 0.00000 -0.10546 -0.10679 -2.80243 D43 0.00121 0.00001 0.00000 -0.09966 -0.09965 -0.09844 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.287819 0.001800 NO RMS Displacement 0.082822 0.001200 NO Predicted change in Energy=-1.703773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561348 0.897556 1.593806 2 6 0 -0.199845 0.670471 1.571733 3 6 0 -1.226852 3.297606 1.537736 4 6 0 -2.066645 2.194437 1.554238 5 1 0 -2.263768 0.057465 1.469400 6 1 0 -3.143334 2.326474 1.361716 7 6 0 0.256167 1.573929 -0.277379 8 1 0 1.307291 1.275917 -0.145742 9 1 0 -0.363409 0.865025 -0.846814 10 6 0 -0.100006 2.909752 -0.230439 11 1 0 0.649633 3.665442 0.047555 12 1 0 -0.942548 3.280197 -0.832637 13 1 0 -1.637049 4.293245 1.322908 14 1 0 0.197780 -0.340173 1.412785 15 1 0 -0.270156 3.308666 2.079496 16 1 0 0.515077 1.362268 2.041090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380488 0.000000 3 C 2.423896 2.820947 0.000000 4 C 1.392404 2.409922 1.386546 0.000000 5 H 1.102099 2.155464 3.402702 2.147720 0.000000 6 H 2.144376 3.383871 2.155687 1.101706 2.435905 7 C 2.694843 2.107937 2.909476 3.022467 3.420669 8 H 3.376133 2.363841 3.652836 3.888066 4.104360 9 H 2.718960 2.431867 3.514124 3.230078 3.102961 10 C 3.084205 2.876139 2.132289 2.750349 3.963188 11 H 3.865297 3.466206 2.424281 3.436876 4.850468 12 H 3.456518 3.625366 2.387426 2.853006 4.175045 13 H 3.407318 3.905376 1.098048 2.154777 4.284398 14 H 2.158536 1.097621 3.908789 3.401746 2.494101 15 H 2.777863 2.687535 1.099496 2.178251 3.862255 16 H 2.174296 1.099996 2.652021 2.755870 3.122710 6 7 8 9 10 6 H 0.000000 7 C 3.848319 0.000000 8 H 4.814993 1.100455 0.000000 9 H 3.839456 1.100307 1.857841 0.000000 10 C 3.483822 1.383288 2.158026 2.151792 0.000000 11 H 4.231601 2.152864 2.485901 3.109419 1.100139 12 H 3.250881 2.157911 3.090427 2.483679 1.099886 13 H 2.477617 3.679656 4.464341 4.252358 2.586396 14 H 4.275121 2.554183 2.504350 2.621683 3.653885 15 H 3.120106 2.973414 3.401778 3.813577 2.350294 16 H 3.843854 2.342463 2.327508 3.059245 2.816537 11 12 13 14 15 11 H 0.000000 12 H 1.859622 0.000000 13 H 2.692504 2.480922 0.000000 14 H 4.255934 4.410142 4.984299 0.000000 15 H 2.258779 2.988886 1.846678 3.738649 0.000000 16 H 3.049081 3.749857 3.706489 1.842213 2.099174 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 1.278671 0.686918 -0.255961 2 6 0 0.393402 1.384008 0.541604 3 6 0 0.367681 -1.436097 0.477645 4 6 0 1.249367 -0.704376 -0.303204 5 1 0 1.900205 1.223231 -0.991276 6 1 0 1.819772 -1.208947 -1.099320 7 6 0 -1.415294 0.722071 -0.315052 8 1 0 -1.964967 1.373292 0.381204 9 1 0 -1.187510 1.170092 -1.293862 10 6 0 -1.498368 -0.653463 -0.194668 11 1 0 -2.025363 -1.095756 0.663795 12 1 0 -1.429997 -1.293039 -1.086865 13 1 0 0.235298 -2.510155 0.291682 14 1 0 0.284868 2.471647 0.441442 15 1 0 0.077839 -1.111724 1.487430 16 1 0 0.037108 0.986993 1.503595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018670 3.8391806 2.4524883 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 142.2164250461 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.002174 0.002439 0.010355 Ang= -1.24 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) = 0.112362890842 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000971166 -0.003496066 0.000032096 2 6 0.003618486 -0.001351553 -0.002138325 3 6 -0.002950841 -0.003711176 -0.001239713 4 6 0.001362617 0.009949010 -0.000282577 5 1 0.000704504 -0.000314938 -0.000093277 6 1 -0.000270683 0.000832753 0.000592389 7 6 0.000195524 0.000713917 -0.001485137 8 1 0.000035162 0.000188384 0.000525157 9 1 0.000530811 0.000022056 -0.000015806 10 6 -0.001242074 -0.000801901 -0.000053187 11 1 -0.000156652 0.000156675 -0.000709614 12 1 -0.000207510 -0.000344505 0.000796923 13 1 -0.000488658 0.000394856 -0.000210419 14 1 -0.001123775 -0.001777154 0.000641330 15 1 -0.000233763 -0.001144733 0.001397408 16 1 -0.000744313 0.000684376 0.002242751 ------------------------------------------------------------------- Cartesian Forces: Max 0.009949010 RMS 0.001941036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006251678 RMS 0.001124996 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 26 27 30 31 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 --- -0.10777 0.00163 0.00934 0.01036 0.01421 Eigenvalues --- 0.01670 0.01735 0.02453 0.02547 0.02926 Eigenvalues --- 0.03110 0.03251 0.03483 0.03613 0.03884 Eigenvalues --- 0.04608 0.04698 0.05251 0.05906 0.06656 Eigenvalues --- 0.07377 0.07550 0.08108 0.09645 0.10911 Eigenvalues --- 0.11510 0.13985 0.14736 0.25970 0.30664 Eigenvalues --- 0.30715 0.31447 0.31712 0.31838 0.32018 Eigenvalues --- 0.33210 0.34094 0.34513 0.42654 0.45928 Eigenvalues --- 0.60275 0.94018 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60636 -0.57023 -0.18439 0.17728 -0.14691 D6 D42 R2 D40 R7 1 0.14469 0.14451 -0.14204 -0.13412 0.11737 RFO step: Lambda0=1.466987378D-05 Lambda=-1.06777273D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05069459 RMS(Int)= 0.00133233 Iteration 2 RMS(Cart)= 0.00162702 RMS(Int)= 0.00042034 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00042034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60874 0.00110 0.00000 0.00291 0.00317 2.61191 R2 2.63126 0.00625 0.00000 0.00962 0.00984 2.64110 R3 2.08267 -0.00020 0.00000 -0.00052 -0.00052 2.08214 R4 3.98342 0.00095 0.00000 0.01557 0.01550 3.99892 R5 2.07420 0.00114 0.00000 0.00252 0.00252 2.07672 R6 2.07869 0.00090 0.00000 0.00174 0.00174 2.08043 R7 2.62019 -0.00614 0.00000 -0.00973 -0.00976 2.61043 R8 4.02944 0.00005 0.00000 -0.01764 -0.01773 4.01171 R9 2.07501 0.00058 0.00000 0.00190 0.00190 2.07691 R10 2.07775 0.00047 0.00000 0.00241 0.00241 2.08015 R11 2.08192 0.00026 0.00000 0.00055 0.00055 2.08247 R12 2.07956 0.00005 0.00000 -0.00024 -0.00024 2.07931 R13 2.07928 -0.00030 0.00000 -0.00119 -0.00119 2.07809 R14 2.61404 0.00002 0.00000 -0.00028 -0.00049 2.61354 R15 2.07896 -0.00018 0.00000 0.00001 0.00001 2.07897 R16 2.07848 -0.00039 0.00000 -0.00081 -0.00081 2.07768 A1 2.10675 0.00053 0.00000 0.00679 0.00673 2.11348 A2 2.09600 -0.00100 0.00000 -0.00765 -0.00763 2.08837 A3 2.06630 0.00049 0.00000 0.00132 0.00129 2.06759 A4 1.72833 -0.00193 0.00000 -0.00052 -0.00135 1.72698 A5 2.10721 0.00005 0.00000 -0.01135 -0.01144 2.09577 A6 2.13024 -0.00125 0.00000 -0.01509 -0.01514 2.11510 A7 1.76118 0.00148 0.00000 0.01396 0.01464 1.77582 A8 1.53494 0.00200 0.00000 0.02095 0.02104 1.55598 A9 1.98823 0.00070 0.00000 0.01467 0.01421 2.00245 A10 1.75710 -0.00062 0.00000 -0.01478 -0.01559 1.74151 A11 2.09150 -0.00036 0.00000 0.00020 0.00034 2.09184 A12 2.12839 -0.00032 0.00000 -0.01008 -0.01007 2.11832 A13 1.77227 0.00040 0.00000 -0.00040 0.00017 1.77244 A14 1.52137 0.00083 0.00000 0.02436 0.02434 1.54571 A15 1.99581 0.00048 0.00000 0.00687 0.00676 2.00257 A16 2.11950 0.00015 0.00000 -0.00219 -0.00255 2.11696 A17 2.06150 0.00070 0.00000 0.00378 0.00389 2.06539 A18 2.08804 -0.00085 0.00000 -0.00102 -0.00084 2.08720 A19 1.55643 -0.00032 0.00000 0.00863 0.00957 1.56600 A20 1.62685 0.00023 0.00000 -0.02648 -0.02586 1.60099 A21 1.90543 -0.00001 0.00000 0.00999 0.00810 1.91353 A22 2.01007 -0.00001 0.00000 0.00142 0.00136 2.01143 A23 2.09832 0.00025 0.00000 -0.00252 -0.00257 2.09575 A24 2.08834 -0.00020 0.00000 0.00425 0.00452 2.09286 A25 1.91757 0.00122 0.00000 0.00694 0.00503 1.92260 A26 1.59641 0.00003 0.00000 -0.01379 -0.01318 1.58324 A27 1.55873 -0.00115 0.00000 0.01201 0.01295 1.57168 A28 2.09031 -0.00053 0.00000 0.00072 0.00096 2.09127 A29 2.09891 0.00047 0.00000 -0.00162 -0.00165 2.09726 A30 2.01415 -0.00001 0.00000 -0.00150 -0.00154 2.01261 D1 -1.04562 -0.00021 0.00000 -0.00387 -0.00319 -1.04881 D2 -2.93936 -0.00072 0.00000 -0.01639 -0.01588 -2.95524 D3 0.58185 0.00070 0.00000 0.01791 0.01800 0.59985 D4 1.91320 -0.00006 0.00000 -0.00087 -0.00053 1.91267 D5 0.01946 -0.00057 0.00000 -0.01338 -0.01322 0.00624 D6 -2.74252 0.00086 0.00000 0.02092 0.02066 -2.72186 D7 -0.03892 0.00028 0.00000 0.02854 0.02848 -0.01045 D8 2.92204 0.00013 0.00000 0.03200 0.03166 2.95370 D9 -3.00079 0.00028 0.00000 0.02652 0.02678 -2.97401 D10 -0.03983 0.00014 0.00000 0.02998 0.02996 -0.00987 D11 -3.10700 -0.00063 0.00000 -0.08455 -0.08437 3.09182 D12 -1.09703 -0.00065 0.00000 -0.08293 -0.08285 -1.17988 D13 1.04913 -0.00077 0.00000 -0.08729 -0.08720 0.96193 D14 -0.94471 -0.00075 0.00000 -0.09237 -0.09235 -1.03706 D15 1.06525 -0.00077 0.00000 -0.09075 -0.09083 0.97443 D16 -3.07177 -0.00089 0.00000 -0.09510 -0.09518 3.11624 D17 1.04441 0.00042 0.00000 -0.07268 -0.07250 0.97191 D18 3.05437 0.00040 0.00000 -0.07106 -0.07098 2.98339 D19 -1.08265 0.00029 0.00000 -0.07542 -0.07533 -1.15798 D20 1.02638 -0.00010 0.00000 0.00952 0.00885 1.03523 D21 -1.93189 -0.00011 0.00000 0.00553 0.00515 -1.92674 D22 2.94712 -0.00018 0.00000 -0.00093 -0.00132 2.94580 D23 -0.01115 -0.00020 0.00000 -0.00493 -0.00502 -0.01617 D24 -0.60274 -0.00063 0.00000 -0.00804 -0.00819 -0.61093 D25 2.72218 -0.00065 0.00000 -0.01203 -0.01189 2.71029 D26 -0.75207 -0.00076 0.00000 -0.09391 -0.09376 -0.84583 D27 -2.89011 -0.00051 0.00000 -0.09038 -0.09024 -2.98036 D28 1.37907 -0.00047 0.00000 -0.08916 -0.08890 1.29017 D29 -2.91147 -0.00028 0.00000 -0.08849 -0.08850 -2.99996 D30 1.23367 -0.00003 0.00000 -0.08495 -0.08498 1.14870 D31 -0.78033 0.00000 0.00000 -0.08374 -0.08364 -0.86396 D32 1.37709 -0.00096 0.00000 -0.10040 -0.10047 1.27662 D33 -0.76095 -0.00071 0.00000 -0.09687 -0.09695 -0.85791 D34 -2.77495 -0.00067 0.00000 -0.09565 -0.09561 -2.87056 D35 -0.17066 -0.00051 0.00000 0.10250 0.10286 -0.06780 D36 1.64050 0.00008 0.00000 0.09018 0.09013 1.73063 D37 -1.93870 -0.00011 0.00000 0.08359 0.08400 -1.85470 D38 -1.92750 -0.00022 0.00000 0.08634 0.08676 -1.84074 D39 -0.11634 0.00037 0.00000 0.07402 0.07403 -0.04231 D40 2.58765 0.00018 0.00000 0.06742 0.06790 2.65555 D41 1.66960 -0.00033 0.00000 0.07814 0.07810 1.74769 D42 -2.80243 0.00026 0.00000 0.06582 0.06537 -2.73706 D43 -0.09844 0.00007 0.00000 0.05922 0.05924 -0.03921 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.169009 0.001800 NO RMS Displacement 0.050626 0.001200 NO Predicted change in Energy=-6.364517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567600 0.906627 1.575394 2 6 0 -0.209275 0.651232 1.565037 3 6 0 -1.200664 3.300703 1.545963 4 6 0 -2.055962 2.216047 1.559855 5 1 0 -2.279090 0.078969 1.424467 6 1 0 -3.133407 2.370482 1.387626 7 6 0 0.287436 1.585945 -0.267347 8 1 0 1.347932 1.348678 -0.094811 9 1 0 -0.273973 0.834432 -0.841226 10 6 0 -0.140455 2.900991 -0.249285 11 1 0 0.574434 3.705861 -0.022485 12 1 0 -1.018939 3.204236 -0.836755 13 1 0 -1.596294 4.306903 1.348581 14 1 0 0.157604 -0.371618 1.401103 15 1 0 -0.240892 3.280576 2.084596 16 1 0 0.500136 1.318213 2.078734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382165 0.000000 3 C 2.422211 2.828942 0.000000 4 C 1.397612 2.420522 1.381378 0.000000 5 H 1.101823 2.152063 3.399607 2.152955 0.000000 6 H 2.151715 3.396740 2.150785 1.101998 2.445863 7 C 2.701542 2.116139 2.905672 3.037632 3.423487 8 H 3.389000 2.380425 3.605258 3.882878 4.132270 9 H 2.742031 2.414094 3.555267 3.293863 3.118426 10 C 3.056744 2.891006 2.122906 2.722371 3.916505 11 H 3.870044 3.530607 2.403156 3.412086 4.836384 12 H 3.376166 3.597498 2.391584 2.792073 4.058127 13 H 3.407953 3.915942 1.099055 2.151188 4.283385 14 H 2.154209 1.098952 3.918139 3.408971 2.478115 15 H 2.766781 2.680372 1.100770 2.168653 3.852312 16 H 2.167553 1.100915 2.665865 2.758438 3.112537 6 7 8 9 10 6 H 0.000000 7 C 3.880284 0.000000 8 H 4.829503 1.100326 0.000000 9 H 3.937460 1.099677 1.858000 0.000000 10 C 3.452344 1.383026 2.156116 2.153808 0.000000 11 H 4.185658 2.153222 2.481903 3.104068 1.100146 12 H 3.180250 2.156317 3.097685 2.484143 1.099460 13 H 2.472644 3.682835 4.416213 4.312985 2.578610 14 H 4.283695 2.575391 2.571781 2.582412 3.677307 15 H 3.111379 2.946615 3.317591 3.813811 2.366680 16 H 3.845457 2.370869 2.333235 3.059323 2.887078 11 12 13 14 15 11 H 0.000000 12 H 1.858359 0.000000 13 H 2.636879 2.514937 0.000000 14 H 4.338915 4.379382 4.996746 0.000000 15 H 2.299004 3.024149 1.852614 3.736908 0.000000 16 H 3.181432 3.790086 3.722958 1.852576 2.097624 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 1.254989 0.704110 -0.277915 2 6 0 0.377059 1.408017 0.524663 3 6 0 0.389881 -1.420779 0.498965 4 6 0 1.256054 -0.693409 -0.294057 5 1 0 1.846155 1.238523 -1.038796 6 1 0 1.841209 -1.207083 -1.073885 7 6 0 -1.446530 0.693292 -0.276423 8 1 0 -1.999314 1.279031 0.473283 9 1 0 -1.266088 1.206045 -1.232359 10 6 0 -1.465510 -0.688753 -0.227940 11 1 0 -2.001589 -1.200346 0.585210 12 1 0 -1.337420 -1.275666 -1.148775 13 1 0 0.278133 -2.502222 0.337985 14 1 0 0.266100 2.494134 0.399229 15 1 0 0.102469 -1.072353 1.502802 16 1 0 0.074692 1.025069 1.511546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764804 3.8573174 2.4537100 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 142.1935953832 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.001482 -0.002239 -0.010003 Ang= 1.19 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) = 0.111727349116 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000228913 0.000150437 0.000030757 2 6 -0.000233271 -0.000013658 -0.000032413 3 6 0.000320344 0.000437951 0.000085511 4 6 -0.000261494 -0.000426672 -0.000149284 5 1 0.000000554 0.000081704 -0.000017806 6 1 0.000005796 -0.000031913 0.000063635 7 6 0.000171708 0.000192093 0.000074607 8 1 -0.000038370 0.000071010 0.000239069 9 1 0.000138195 -0.000047569 -0.000054115 10 6 -0.000064289 -0.000242339 -0.000070923 11 1 -0.000083153 0.000150084 -0.000186581 12 1 -0.000164969 -0.000165216 0.000072238 13 1 0.000168730 0.000055889 0.000085871 14 1 -0.000139943 0.000050439 -0.000056014 15 1 -0.000085194 -0.000181954 -0.000020596 16 1 0.000036442 -0.000080285 -0.000063957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437951 RMS 0.000157245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365330 RMS 0.000081670 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 25 26 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 --- -0.10718 0.00153 0.00933 0.01082 0.01426 Eigenvalues --- 0.01689 0.01745 0.02457 0.02546 0.02925 Eigenvalues --- 0.03110 0.03251 0.03478 0.03615 0.03866 Eigenvalues --- 0.04625 0.04690 0.05283 0.05940 0.06660 Eigenvalues --- 0.07394 0.07565 0.08112 0.09666 0.10930 Eigenvalues --- 0.11504 0.14086 0.14720 0.25974 0.30668 Eigenvalues --- 0.30737 0.31447 0.31708 0.31834 0.32020 Eigenvalues --- 0.33223 0.34103 0.34517 0.42667 0.46058 Eigenvalues --- 0.60282 0.94074 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D25 1 -0.60256 -0.57445 -0.18651 0.17595 -0.14769 D42 R2 D6 D40 R7 1 0.14607 -0.14071 0.14025 -0.13415 0.11273 RFO step: Lambda0=2.734628528D-08 Lambda=-1.54990983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03303361 RMS(Int)= 0.00058577 Iteration 2 RMS(Cart)= 0.00073400 RMS(Int)= 0.00019197 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 -0.00023 0.00000 -0.00159 -0.00150 2.61041 R2 2.64110 -0.00020 0.00000 -0.00126 -0.00112 2.63998 R3 2.08214 -0.00006 0.00000 -0.00010 -0.00010 2.08204 R4 3.99892 -0.00010 0.00000 0.00385 0.00381 4.00273 R5 2.07672 -0.00009 0.00000 -0.00063 -0.00063 2.07609 R6 2.08043 -0.00006 0.00000 -0.00035 -0.00035 2.08008 R7 2.61043 0.00037 0.00000 0.00245 0.00251 2.61293 R8 4.01171 0.00001 0.00000 -0.00714 -0.00720 4.00451 R9 2.07691 -0.00002 0.00000 -0.00066 -0.00066 2.07626 R10 2.08015 -0.00008 0.00000 -0.00026 -0.00026 2.07989 R11 2.08247 -0.00002 0.00000 -0.00047 -0.00047 2.08201 R12 2.07931 -0.00001 0.00000 -0.00034 -0.00034 2.07898 R13 2.07809 -0.00001 0.00000 0.00001 0.00001 2.07809 R14 2.61354 -0.00014 0.00000 -0.00026 -0.00040 2.61314 R15 2.07897 0.00002 0.00000 0.00025 0.00025 2.07923 R16 2.07768 0.00005 0.00000 0.00072 0.00072 2.07840 A1 2.11348 0.00006 0.00000 0.00156 0.00145 2.11493 A2 2.08837 0.00003 0.00000 0.00080 0.00086 2.08923 A3 2.06759 -0.00009 0.00000 -0.00238 -0.00234 2.06525 A4 1.72698 0.00004 0.00000 0.00726 0.00689 1.73387 A5 2.09577 -0.00001 0.00000 -0.00029 -0.00022 2.09555 A6 2.11510 0.00000 0.00000 0.00069 0.00069 2.11579 A7 1.77582 -0.00003 0.00000 -0.00281 -0.00256 1.77325 A8 1.55598 -0.00003 0.00000 -0.00595 -0.00592 1.55005 A9 2.00245 0.00002 0.00000 -0.00001 -0.00004 2.00240 A10 1.74151 -0.00009 0.00000 -0.00840 -0.00880 1.73271 A11 2.09184 0.00005 0.00000 0.00346 0.00356 2.09539 A12 2.11832 -0.00003 0.00000 -0.00302 -0.00304 2.11529 A13 1.77244 0.00004 0.00000 0.00278 0.00305 1.77549 A14 1.54571 0.00002 0.00000 0.00488 0.00490 1.55060 A15 2.00257 -0.00001 0.00000 -0.00009 -0.00012 2.00245 A16 2.11696 -0.00004 0.00000 -0.00222 -0.00236 2.11460 A17 2.06539 -0.00001 0.00000 0.00112 0.00117 2.06656 A18 2.08720 0.00005 0.00000 0.00128 0.00136 2.08856 A19 1.56600 -0.00002 0.00000 0.00763 0.00800 1.57400 A20 1.60099 -0.00008 0.00000 -0.01677 -0.01640 1.58459 A21 1.91353 0.00005 0.00000 0.00635 0.00544 1.91897 A22 2.01143 0.00000 0.00000 0.00114 0.00113 2.01255 A23 2.09575 0.00001 0.00000 -0.00083 -0.00079 2.09496 A24 2.09286 0.00001 0.00000 0.00078 0.00084 2.09370 A25 1.92260 -0.00002 0.00000 -0.00319 -0.00411 1.91848 A26 1.58324 -0.00005 0.00000 -0.00992 -0.00954 1.57370 A27 1.57168 0.00005 0.00000 0.01515 0.01555 1.58723 A28 2.09127 0.00004 0.00000 0.00341 0.00347 2.09474 A29 2.09726 -0.00002 0.00000 -0.00351 -0.00347 2.09379 A30 2.01261 -0.00001 0.00000 -0.00072 -0.00072 2.01188 D1 -1.04881 0.00000 0.00000 0.00378 0.00403 -1.04478 D2 -2.95524 0.00001 0.00000 0.00244 0.00261 -2.95263 D3 0.59985 -0.00001 0.00000 0.00136 0.00141 0.60125 D4 1.91267 0.00000 0.00000 0.00343 0.00355 1.91622 D5 0.00624 0.00001 0.00000 0.00209 0.00213 0.00837 D6 -2.72186 -0.00001 0.00000 0.00101 0.00093 -2.72093 D7 -0.01045 0.00002 0.00000 0.01254 0.01254 0.00209 D8 2.95370 0.00005 0.00000 0.01390 0.01378 2.96748 D9 -2.97401 0.00001 0.00000 0.01258 0.01269 -2.96132 D10 -0.00987 0.00003 0.00000 0.01394 0.01393 0.00407 D11 3.09182 -0.00007 0.00000 -0.05541 -0.05540 3.03642 D12 -1.17988 -0.00006 0.00000 -0.05419 -0.05424 -1.23412 D13 0.96193 -0.00008 0.00000 -0.05909 -0.05916 0.90277 D14 -1.03706 -0.00007 0.00000 -0.05408 -0.05404 -1.09110 D15 0.97443 -0.00007 0.00000 -0.05285 -0.05288 0.92155 D16 3.11624 -0.00009 0.00000 -0.05775 -0.05780 3.05844 D17 0.97191 -0.00007 0.00000 -0.05564 -0.05558 0.91633 D18 2.98339 -0.00006 0.00000 -0.05441 -0.05442 2.92898 D19 -1.15798 -0.00008 0.00000 -0.05931 -0.05934 -1.21732 D20 1.03523 0.00000 0.00000 0.00783 0.00758 1.04281 D21 -1.92674 -0.00002 0.00000 0.00648 0.00634 -1.92039 D22 2.94580 0.00000 0.00000 0.00692 0.00675 2.95255 D23 -0.01617 -0.00002 0.00000 0.00557 0.00552 -0.01066 D24 -0.61093 0.00003 0.00000 0.00792 0.00788 -0.60305 D25 2.71029 0.00001 0.00000 0.00657 0.00664 2.71693 D26 -0.84583 -0.00007 0.00000 -0.06239 -0.06231 -0.90814 D27 -2.98036 -0.00009 0.00000 -0.06095 -0.06095 -3.04130 D28 1.29017 -0.00008 0.00000 -0.06037 -0.06029 1.22988 D29 -2.99996 -0.00011 0.00000 -0.06406 -0.06401 -3.06398 D30 1.14870 -0.00012 0.00000 -0.06261 -0.06265 1.08605 D31 -0.86396 -0.00011 0.00000 -0.06203 -0.06200 -0.92596 D32 1.27662 -0.00011 0.00000 -0.06520 -0.06517 1.21145 D33 -0.85791 -0.00012 0.00000 -0.06375 -0.06381 -0.92171 D34 -2.87056 -0.00011 0.00000 -0.06317 -0.06315 -2.93372 D35 -0.06780 0.00017 0.00000 0.07154 0.07156 0.00376 D36 1.73063 0.00011 0.00000 0.05863 0.05853 1.78916 D37 -1.85470 0.00012 0.00000 0.05635 0.05649 -1.79821 D38 -1.84074 0.00015 0.00000 0.05817 0.05828 -1.78246 D39 -0.04231 0.00009 0.00000 0.04526 0.04525 0.00294 D40 2.65555 0.00010 0.00000 0.04298 0.04321 2.69875 D41 1.74769 0.00010 0.00000 0.05511 0.05500 1.80269 D42 -2.73706 0.00004 0.00000 0.04220 0.04197 -2.69509 D43 -0.03921 0.00005 0.00000 0.03992 0.03992 0.00072 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.117128 0.001800 NO RMS Displacement 0.033025 0.001200 NO Predicted change in Energy=-8.434723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576665 0.911675 1.567672 2 6 0 -0.221982 0.641553 1.560335 3 6 0 -1.183178 3.300673 1.551928 4 6 0 -2.052202 2.225265 1.564746 5 1 0 -2.297214 0.094409 1.404022 6 1 0 -3.129102 2.392451 1.402909 7 6 0 0.309016 1.595278 -0.254888 8 1 0 1.372017 1.397212 -0.052105 9 1 0 -0.211991 0.818449 -0.833147 10 6 0 -0.163962 2.894676 -0.261061 11 1 0 0.523203 3.731533 -0.065888 12 1 0 -1.061169 3.149938 -0.843740 13 1 0 -1.565243 4.314812 1.371080 14 1 0 0.134076 -0.382715 1.384106 15 1 0 -0.217361 3.259495 2.078131 16 1 0 0.492748 1.293574 2.085347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381371 0.000000 3 C 2.421238 2.827523 0.000000 4 C 1.397019 2.420303 1.382704 0.000000 5 H 1.101770 2.151834 3.397512 2.150909 0.000000 6 H 2.151721 3.397319 2.152602 1.101751 2.443980 7 C 2.710135 2.118156 2.898206 3.046851 3.434680 8 H 3.399140 2.389941 3.567227 3.876230 4.157025 9 H 2.763143 2.400031 3.576761 3.333976 3.142819 10 C 3.045043 2.897829 2.119095 2.710560 3.894196 11 H 3.876798 3.570417 2.390544 3.400076 4.831569 12 H 3.330235 3.574326 2.403505 2.763689 3.989549 13 H 3.408830 3.915737 1.098707 2.154262 4.283535 14 H 2.153086 1.098617 3.915440 3.407932 2.477743 15 H 2.760532 2.668662 1.100630 2.167911 3.846815 16 H 2.167096 1.100730 2.668654 2.759682 3.112248 6 7 8 9 10 6 H 0.000000 7 C 3.899286 0.000000 8 H 4.834009 1.100147 0.000000 9 H 3.998370 1.099680 1.858514 0.000000 10 C 3.437017 1.382816 2.155294 2.154137 0.000000 11 H 4.158105 2.155268 2.483894 3.100847 1.100280 12 H 3.146040 2.154326 3.101472 2.481341 1.099843 13 H 2.478334 3.681369 4.377824 4.349076 2.577646 14 H 4.283717 2.574755 2.600643 2.545343 3.679225 15 H 3.112222 2.913703 3.245324 3.799246 2.368071 16 H 3.845914 2.366745 2.313560 3.039738 2.915549 11 12 13 14 15 11 H 0.000000 12 H 1.858370 0.000000 13 H 2.601287 2.552734 0.000000 14 H 4.379605 4.344139 4.995459 0.000000 15 H 2.316909 3.043245 1.852133 3.724362 0.000000 16 H 3.251520 3.800039 3.724699 1.852114 2.090253 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 1.251397 0.703534 -0.287272 2 6 0 0.378113 1.414948 0.512385 3 6 0 0.388874 -1.412555 0.513113 4 6 0 1.258041 -0.693469 -0.286472 5 1 0 1.835054 1.228720 -1.060201 6 1 0 1.849388 -1.215215 -1.055852 7 6 0 -1.458434 0.685946 -0.250659 8 1 0 -2.004754 1.232305 0.532507 9 1 0 -1.305100 1.238023 -1.189273 10 6 0 -1.452322 -0.696853 -0.253917 11 1 0 -1.996213 -1.251564 0.525245 12 1 0 -1.293444 -1.243285 -1.195100 13 1 0 0.282427 -2.497160 0.373620 14 1 0 0.261277 2.498255 0.371832 15 1 0 0.092135 -1.044814 1.507144 16 1 0 0.085218 1.045428 1.507008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778794 3.8601694 2.4558847 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 142.2180000235 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000493 -0.000019 -0.002027 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) = 0.111658018504 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.000555338 -0.000166964 -0.000053600 2 6 0.000666701 -0.000001761 -0.000089801 3 6 -0.000426952 -0.000776531 -0.000131464 4 6 0.000318839 0.001127357 0.000040483 5 1 0.000018722 -0.000163039 0.000111241 6 1 -0.000008415 0.000072602 -0.000038389 7 6 -0.000069702 -0.000273438 0.000024852 8 1 0.000054402 0.000037424 -0.000087011 9 1 0.000084441 -0.000024422 -0.000077026 10 6 -0.000178089 0.000388361 0.000008041 11 1 -0.000020529 -0.000050556 0.000005333 12 1 0.000095910 0.000020648 0.000082904 13 1 -0.000100130 0.000002328 -0.000074983 14 1 -0.000003920 -0.000196381 -0.000010668 15 1 0.000067438 0.000054346 0.000099996 16 1 0.000056620 -0.000049973 0.000190092 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127357 RMS 0.000267561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768535 RMS 0.000143323 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 26 28 29 31 32 33 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 --- -0.10722 0.00173 0.00692 0.01101 0.01394 Eigenvalues --- 0.01660 0.01762 0.02459 0.02528 0.02919 Eigenvalues --- 0.03115 0.03244 0.03512 0.03614 0.03881 Eigenvalues --- 0.04642 0.04687 0.05287 0.05989 0.06654 Eigenvalues --- 0.07340 0.07673 0.08115 0.09677 0.11021 Eigenvalues --- 0.11579 0.14092 0.14697 0.25988 0.30708 Eigenvalues --- 0.30793 0.31448 0.31707 0.31831 0.32029 Eigenvalues --- 0.33276 0.34127 0.34519 0.43022 0.47483 Eigenvalues --- 0.60282 0.94109 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D42 1 0.60610 0.57170 0.18403 -0.17340 -0.14799 D25 R2 D6 D40 R7 1 0.14607 0.14085 -0.13843 0.13523 -0.11358 RFO step: Lambda0=1.498227958D-09 Lambda=-6.84643709D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222404 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61041 0.00066 0.00000 0.00103 0.00103 2.61145 R2 2.63998 0.00054 0.00000 0.00083 0.00083 2.64081 R3 2.08204 0.00009 0.00000 0.00011 0.00011 2.08216 R4 4.00273 0.00013 0.00000 0.00201 0.00201 4.00475 R5 2.07609 0.00018 0.00000 0.00051 0.00051 2.07660 R6 2.08008 0.00010 0.00000 0.00008 0.00008 2.08016 R7 2.61293 -0.00077 0.00000 -0.00156 -0.00156 2.61137 R8 4.00451 -0.00008 0.00000 0.00011 0.00011 4.00462 R9 2.07626 0.00005 0.00000 0.00034 0.00034 2.07660 R10 2.07989 0.00010 0.00000 0.00031 0.00031 2.08020 R11 2.08201 0.00002 0.00000 0.00016 0.00016 2.08217 R12 2.07898 0.00003 0.00000 0.00016 0.00016 2.07914 R13 2.07809 0.00002 0.00000 -0.00005 -0.00005 2.07805 R14 2.61314 0.00033 0.00000 0.00021 0.00021 2.61336 R15 2.07923 -0.00005 0.00000 -0.00012 -0.00012 2.07911 R16 2.07840 -0.00012 0.00000 -0.00037 -0.00037 2.07803 A1 2.11493 -0.00008 0.00000 0.00002 0.00002 2.11495 A2 2.08923 -0.00008 0.00000 -0.00094 -0.00094 2.08828 A3 2.06525 0.00016 0.00000 0.00115 0.00115 2.06640 A4 1.73387 -0.00013 0.00000 -0.00013 -0.00013 1.73373 A5 2.09555 0.00002 0.00000 -0.00122 -0.00122 2.09433 A6 2.11579 -0.00004 0.00000 0.00050 0.00050 2.11629 A7 1.77325 0.00010 0.00000 0.00057 0.00057 1.77382 A8 1.55005 0.00013 0.00000 0.00126 0.00126 1.55131 A9 2.00240 -0.00001 0.00000 0.00013 0.00013 2.00253 A10 1.73271 0.00011 0.00000 0.00109 0.00109 1.73380 A11 2.09539 -0.00010 0.00000 -0.00103 -0.00103 2.09436 A12 2.11529 0.00006 0.00000 0.00106 0.00106 2.11634 A13 1.77549 -0.00006 0.00000 -0.00150 -0.00150 1.77399 A14 1.55060 0.00000 0.00000 0.00055 0.00055 1.55115 A15 2.00245 0.00002 0.00000 -0.00004 -0.00004 2.00241 A16 2.11460 0.00006 0.00000 0.00038 0.00037 2.11497 A17 2.06656 0.00004 0.00000 -0.00015 -0.00014 2.06642 A18 2.08856 -0.00010 0.00000 -0.00032 -0.00032 2.08824 A19 1.57400 0.00001 0.00000 0.00000 0.00000 1.57400 A20 1.58459 0.00011 0.00000 0.00132 0.00132 1.58591 A21 1.91897 -0.00006 0.00000 -0.00022 -0.00022 1.91875 A22 2.01255 -0.00002 0.00000 -0.00062 -0.00062 2.01194 A23 2.09496 0.00001 0.00000 -0.00067 -0.00067 2.09429 A24 2.09370 -0.00002 0.00000 0.00079 0.00078 2.09449 A25 1.91848 0.00008 0.00000 0.00036 0.00036 1.91884 A26 1.57370 0.00003 0.00000 0.00034 0.00034 1.57404 A27 1.58723 -0.00012 0.00000 -0.00134 -0.00134 1.58590 A28 2.09474 -0.00004 0.00000 -0.00049 -0.00049 2.09424 A29 2.09379 0.00004 0.00000 0.00059 0.00059 2.09438 A30 2.01188 -0.00001 0.00000 0.00017 0.00017 2.01205 D1 -1.04478 0.00003 0.00000 0.00149 0.00149 -1.04329 D2 -2.95263 -0.00001 0.00000 0.00135 0.00135 -2.95128 D3 0.60125 0.00009 0.00000 0.00300 0.00300 0.60426 D4 1.91622 0.00005 0.00000 0.00312 0.00312 1.91934 D5 0.00837 0.00001 0.00000 0.00298 0.00298 0.01135 D6 -2.72093 0.00011 0.00000 0.00464 0.00464 -2.71629 D7 0.00209 -0.00002 0.00000 -0.00199 -0.00199 0.00010 D8 2.96748 -0.00005 0.00000 -0.00259 -0.00259 2.96489 D9 -2.96132 -0.00001 0.00000 -0.00339 -0.00339 -2.96472 D10 0.00407 -0.00004 0.00000 -0.00400 -0.00400 0.00007 D11 3.03642 -0.00005 0.00000 0.00140 0.00140 3.03782 D12 -1.23412 -0.00006 0.00000 0.00080 0.00080 -1.23332 D13 0.90277 -0.00005 0.00000 0.00218 0.00218 0.90495 D14 -1.09110 -0.00004 0.00000 0.00024 0.00024 -1.09086 D15 0.92155 -0.00006 0.00000 -0.00036 -0.00036 0.92119 D16 3.05844 -0.00004 0.00000 0.00102 0.00102 3.05945 D17 0.91633 -0.00002 0.00000 0.00068 0.00068 0.91701 D18 2.92898 -0.00004 0.00000 0.00008 0.00008 2.92906 D19 -1.21732 -0.00002 0.00000 0.00146 0.00146 -1.21586 D20 1.04281 0.00001 0.00000 0.00034 0.00034 1.04315 D21 -1.92039 0.00003 0.00000 0.00094 0.00094 -1.91946 D22 2.95255 -0.00002 0.00000 -0.00114 -0.00114 2.95141 D23 -0.01066 0.00000 0.00000 -0.00055 -0.00055 -0.01121 D24 -0.60305 -0.00007 0.00000 -0.00120 -0.00120 -0.60425 D25 2.71693 -0.00006 0.00000 -0.00061 -0.00061 2.71632 D26 -0.90814 -0.00007 0.00000 0.00327 0.00327 -0.90486 D27 -3.04130 -0.00006 0.00000 0.00358 0.00358 -3.03772 D28 1.22988 -0.00005 0.00000 0.00342 0.00342 1.23330 D29 -3.06398 0.00002 0.00000 0.00450 0.00450 -3.05948 D30 1.08605 0.00003 0.00000 0.00481 0.00481 1.09085 D31 -0.92596 0.00004 0.00000 0.00465 0.00465 -0.92131 D32 1.21145 0.00000 0.00000 0.00453 0.00453 1.21598 D33 -0.92171 0.00001 0.00000 0.00484 0.00484 -0.91688 D34 -2.93372 0.00002 0.00000 0.00468 0.00468 -2.92904 D35 0.00376 -0.00013 0.00000 -0.00380 -0.00380 -0.00004 D36 1.78916 -0.00006 0.00000 -0.00338 -0.00338 1.78578 D37 -1.79821 -0.00006 0.00000 -0.00266 -0.00266 -1.80088 D38 -1.78246 -0.00012 0.00000 -0.00333 -0.00333 -1.78578 D39 0.00294 -0.00004 0.00000 -0.00290 -0.00290 0.00004 D40 2.69875 -0.00004 0.00000 -0.00218 -0.00218 2.69657 D41 1.80269 -0.00004 0.00000 -0.00189 -0.00189 1.80080 D42 -2.69509 0.00004 0.00000 -0.00147 -0.00147 -2.69656 D43 0.00072 0.00003 0.00000 -0.00075 -0.00075 -0.00004 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.009224 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-3.422457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576492 0.911367 1.568997 2 6 0 -0.221258 0.641244 1.560582 3 6 0 -1.184344 3.300491 1.551332 4 6 0 -2.052330 2.225311 1.564487 5 1 0 -2.296447 0.092792 1.408903 6 1 0 -3.129140 2.392106 1.401080 7 6 0 0.308166 1.595297 -0.256172 8 1 0 1.371355 1.396045 -0.055088 9 1 0 -0.213629 0.819477 -0.835029 10 6 0 -0.162736 2.895575 -0.260619 11 1 0 0.525920 3.730571 -0.063110 12 1 0 -1.059016 3.153747 -0.843070 13 1 0 -1.567736 4.313890 1.368061 14 1 0 0.133555 -0.383717 1.384187 15 1 0 -0.219018 3.261763 2.078962 16 1 0 0.494142 1.292318 2.085946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381918 0.000000 3 C 2.421159 2.828288 0.000000 4 C 1.397458 2.421178 1.381878 0.000000 5 H 1.101830 2.151794 3.397998 2.152077 0.000000 6 H 2.152092 3.398049 2.151736 1.101836 2.445462 7 C 2.711261 2.119222 2.898680 3.046909 3.437150 8 H 3.400349 2.390927 3.569188 3.877154 4.158667 9 H 2.764992 2.402244 3.576652 3.333896 3.146654 10 C 3.046848 2.898656 2.119153 2.711241 3.898156 11 H 3.877089 3.569116 2.390898 3.400331 4.833840 12 H 3.333785 3.576598 2.402167 2.764959 3.996506 13 H 3.408463 3.916426 1.098888 2.153040 4.283731 14 H 2.153058 1.098887 3.916400 3.408464 2.476405 15 H 2.761732 2.671299 1.100794 2.167937 3.847995 16 H 2.167922 1.100774 2.671308 2.761687 3.112015 6 7 8 9 10 6 H 0.000000 7 C 3.898263 0.000000 8 H 4.833944 1.100231 0.000000 9 H 3.996692 1.099655 1.858201 0.000000 10 C 3.437190 1.382929 2.155057 2.154697 0.000000 11 H 4.158701 2.155014 2.482909 3.101171 1.100216 12 H 3.146700 2.154623 3.101151 2.482652 1.099645 13 H 2.476353 3.680746 4.379204 4.347198 2.576478 14 H 4.283767 2.576385 2.602156 2.548162 3.680616 15 H 3.112015 2.916828 3.250287 3.802122 2.368735 16 H 3.847954 2.368945 2.316094 3.042468 2.916898 11 12 13 14 15 11 H 0.000000 12 H 1.858248 0.000000 13 H 2.602288 2.548299 0.000000 14 H 4.379039 4.347016 4.996215 0.000000 15 H 2.315855 3.042292 1.852402 3.727807 0.000000 16 H 3.250312 3.802151 3.727814 1.852454 2.094602 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 1.254915 0.698984 -0.286734 2 6 0 0.383405 1.414220 0.512393 3 6 0 0.383984 -1.414068 0.512326 4 6 0 1.255223 -0.698474 -0.286706 5 1 0 1.842788 1.223090 -1.057284 6 1 0 1.843381 -1.222371 -1.057189 7 6 0 -1.456114 0.691168 -0.252111 8 1 0 -2.001183 1.241075 0.529561 9 1 0 -1.300944 1.241099 -1.191653 10 6 0 -1.455789 -0.691761 -0.252080 11 1 0 -2.000640 -1.241834 0.529605 12 1 0 -1.300385 -1.241553 -1.191652 13 1 0 0.272781 -2.498069 0.370443 14 1 0 0.271625 2.498146 0.370393 15 1 0 0.089551 -1.047301 1.507585 16 1 0 0.089285 1.047301 1.507665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765797 3.8583321 2.4542900 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 142.2000042914 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000137 -0.000067 0.001893 Ang= 0.22 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) = 0.111654659875 A.U. after 11 cycles NFock= 10 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 0.000030829 0.000020899 0.000018158 2 6 -0.000006281 -0.000002726 -0.000051134 3 6 0.000039554 0.000037127 -0.000028869 4 6 0.000008025 -0.000027632 0.000013883 5 1 0.000004036 -0.000004712 -0.000003095 6 1 0.000000552 0.000001335 -0.000003439 7 6 0.000006161 -0.000053701 0.000037472 8 1 -0.000010098 0.000005898 0.000002344 9 1 0.000005073 0.000005283 0.000007035 10 6 -0.000027817 0.000024278 0.000017592 11 1 -0.000002814 0.000000725 0.000001663 12 1 0.000002376 0.000011498 0.000003121 13 1 -0.000008159 0.000001009 -0.000007557 14 1 -0.000003404 -0.000004839 0.000001794 15 1 -0.000020940 -0.000019466 -0.000003044 16 1 -0.000017092 0.000005026 -0.000005923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053701 RMS 0.000018809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041637 RMS 0.000009442 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 25 26 28 29 31 32 33 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 --- -0.10695 0.00130 0.00702 0.01106 0.01389 Eigenvalues --- 0.01611 0.01796 0.02451 0.02516 0.02949 Eigenvalues --- 0.03117 0.03249 0.03520 0.03621 0.03999 Eigenvalues --- 0.04632 0.04695 0.05278 0.06012 0.06661 Eigenvalues --- 0.07370 0.07674 0.08135 0.09678 0.11076 Eigenvalues --- 0.11579 0.14089 0.14703 0.26002 0.30729 Eigenvalues --- 0.30806 0.31448 0.31713 0.31832 0.32034 Eigenvalues --- 0.33304 0.34136 0.34517 0.43208 0.47707 Eigenvalues --- 0.60361 0.94143 Eigenvectors required to have negative eigenvalues: R4 R8 D24 D3 D42 1 0.60311 0.57194 0.18532 -0.17510 -0.14838 D25 D6 R2 D40 R7 1 0.14657 -0.14278 0.13989 0.13899 -0.11222 RFO step: Lambda0=2.412476069D-08 Lambda=-7.71864398D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035284 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00003 0.00000 -0.00020 -0.00020 2.61125 R2 2.64081 0.00000 0.00000 0.00001 0.00001 2.64082 R3 2.08216 0.00000 0.00000 0.00004 0.00004 2.08220 R4 4.00475 -0.00004 0.00000 0.00004 0.00004 4.00479 R5 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R6 2.08016 -0.00001 0.00000 -0.00003 -0.00003 2.08013 R7 2.61137 0.00001 0.00000 -0.00001 -0.00001 2.61136 R8 4.00462 -0.00003 0.00000 0.00045 0.00045 4.00507 R9 2.07660 0.00001 0.00000 0.00000 0.00000 2.07660 R10 2.08020 -0.00002 0.00000 -0.00009 -0.00009 2.08010 R11 2.08217 0.00000 0.00000 0.00002 0.00002 2.08219 R12 2.07914 -0.00001 0.00000 -0.00004 -0.00004 2.07910 R13 2.07805 -0.00001 0.00000 -0.00006 -0.00006 2.07798 R14 2.61336 0.00003 0.00000 -0.00004 -0.00004 2.61331 R15 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 R16 2.07803 0.00000 0.00000 -0.00003 -0.00003 2.07800 A1 2.11495 0.00001 0.00000 0.00019 0.00019 2.11514 A2 2.08828 -0.00001 0.00000 -0.00012 -0.00012 2.08816 A3 2.06640 0.00000 0.00000 -0.00010 -0.00010 2.06631 A4 1.73373 0.00000 0.00000 0.00013 0.00013 1.73386 A5 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A6 2.11629 -0.00001 0.00000 -0.00020 -0.00020 2.11608 A7 1.77382 0.00000 0.00000 0.00012 0.00012 1.77393 A8 1.55131 0.00000 0.00000 -0.00033 -0.00033 1.55098 A9 2.00253 0.00001 0.00000 0.00021 0.00021 2.00275 A10 1.73380 0.00000 0.00000 0.00007 0.00007 1.73386 A11 2.09436 0.00001 0.00000 -0.00004 -0.00004 2.09432 A12 2.11634 -0.00002 0.00000 -0.00025 -0.00025 2.11609 A13 1.77399 0.00000 0.00000 -0.00014 -0.00014 1.77385 A14 1.55115 0.00000 0.00000 -0.00023 -0.00023 1.55092 A15 2.00241 0.00001 0.00000 0.00041 0.00041 2.00282 A16 2.11497 0.00000 0.00000 0.00019 0.00019 2.11516 A17 2.06642 0.00000 0.00000 -0.00013 -0.00013 2.06629 A18 2.08824 0.00000 0.00000 -0.00009 -0.00009 2.08815 A19 1.57400 0.00000 0.00000 -0.00036 -0.00036 1.57364 A20 1.58591 -0.00001 0.00000 -0.00004 -0.00004 1.58587 A21 1.91875 0.00001 0.00000 0.00013 0.00013 1.91888 A22 2.01194 0.00000 0.00000 0.00007 0.00007 2.01200 A23 2.09429 0.00000 0.00000 -0.00009 -0.00009 2.09421 A24 2.09449 0.00000 0.00000 0.00013 0.00013 2.09462 A25 1.91884 0.00000 0.00000 0.00004 0.00004 1.91888 A26 1.57404 0.00000 0.00000 -0.00023 -0.00023 1.57381 A27 1.58590 0.00000 0.00000 -0.00025 -0.00025 1.58565 A28 2.09424 0.00000 0.00000 -0.00008 -0.00008 2.09416 A29 2.09438 0.00000 0.00000 0.00032 0.00032 2.09470 A30 2.01205 -0.00001 0.00000 -0.00007 -0.00007 2.01199 D1 -1.04329 0.00001 0.00000 0.00039 0.00039 -1.04290 D2 -2.95128 0.00000 0.00000 0.00016 0.00016 -2.95112 D3 0.60426 0.00000 0.00000 0.00003 0.00003 0.60428 D4 1.91934 0.00000 0.00000 0.00021 0.00021 1.91956 D5 0.01135 0.00000 0.00000 -0.00002 -0.00002 0.01133 D6 -2.71629 0.00000 0.00000 -0.00015 -0.00015 -2.71644 D7 0.00010 0.00000 0.00000 -0.00033 -0.00033 -0.00023 D8 2.96489 -0.00001 0.00000 -0.00059 -0.00059 2.96430 D9 -2.96472 0.00000 0.00000 -0.00015 -0.00015 -2.96487 D10 0.00007 0.00000 0.00000 -0.00041 -0.00041 -0.00034 D11 3.03782 -0.00001 0.00000 -0.00018 -0.00018 3.03764 D12 -1.23332 -0.00001 0.00000 -0.00012 -0.00012 -1.23344 D13 0.90495 -0.00001 0.00000 0.00004 0.00004 0.90499 D14 -1.09086 0.00000 0.00000 -0.00008 -0.00008 -1.09094 D15 0.92119 0.00000 0.00000 -0.00002 -0.00002 0.92117 D16 3.05945 0.00000 0.00000 0.00014 0.00014 3.05960 D17 0.91701 0.00000 0.00000 0.00008 0.00008 0.91709 D18 2.92906 0.00000 0.00000 0.00014 0.00014 2.92920 D19 -1.21586 0.00000 0.00000 0.00030 0.00030 -1.21556 D20 1.04315 0.00000 0.00000 -0.00018 -0.00018 1.04297 D21 -1.91946 0.00000 0.00000 0.00008 0.00008 -1.91937 D22 2.95141 0.00000 0.00000 -0.00033 -0.00033 2.95108 D23 -0.01121 0.00000 0.00000 -0.00006 -0.00006 -0.01126 D24 -0.60425 0.00000 0.00000 0.00010 0.00010 -0.60416 D25 2.71632 0.00000 0.00000 0.00036 0.00036 2.71668 D26 -0.90486 0.00001 0.00000 0.00068 0.00068 -0.90418 D27 -3.03772 0.00001 0.00000 0.00086 0.00086 -3.03686 D28 1.23330 0.00001 0.00000 0.00093 0.00093 1.23424 D29 -3.05948 0.00000 0.00000 0.00075 0.00075 -3.05873 D30 1.09085 0.00000 0.00000 0.00092 0.00092 1.09178 D31 -0.92131 0.00001 0.00000 0.00100 0.00100 -0.92031 D32 1.21598 -0.00001 0.00000 0.00039 0.00039 1.21637 D33 -0.91688 -0.00001 0.00000 0.00057 0.00057 -0.91631 D34 -2.92904 0.00000 0.00000 0.00064 0.00064 -2.92840 D35 -0.00004 0.00000 0.00000 -0.00043 -0.00043 -0.00047 D36 1.78578 0.00000 0.00000 -0.00073 -0.00073 1.78505 D37 -1.80088 0.00000 0.00000 -0.00031 -0.00031 -1.80118 D38 -1.78578 0.00000 0.00000 -0.00002 -0.00002 -1.78580 D39 0.00004 0.00000 0.00000 -0.00032 -0.00032 -0.00028 D40 2.69657 0.00000 0.00000 0.00010 0.00010 2.69667 D41 1.80080 0.00000 0.00000 -0.00032 -0.00032 1.80047 D42 -2.69656 0.00000 0.00000 -0.00063 -0.00063 -2.69719 D43 -0.00004 0.00000 0.00000 -0.00020 -0.00020 -0.00024 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001324 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-2.653152D-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(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0997 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1778 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6498 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3961 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3357 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9964 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2543 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6323 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8836 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7366 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3392 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.998 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2575 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6423 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8744 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7298 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.179 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3971 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6473 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1833 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8659 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9363 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2755 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9941 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0053 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9415 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1857 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8652 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9913 -DE/DX = 0.0 ! ! A29 A(7,10,12) 119.9991 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2821 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7763 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.096 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6213 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9703 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6506 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6321 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0059 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8758 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8657 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0041 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.664 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8497 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.5017 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7801 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2938 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5409 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8226 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6637 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7683 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.9769 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.1031 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.642 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6212 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.6336 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8449 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0485 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6631 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2953 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5011 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7873 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6703 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5332 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8216 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0025 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3178 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1826 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3178 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0025 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5021 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.178 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5017 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) -0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576492 0.911367 1.568997 2 6 0 -0.221258 0.641244 1.560582 3 6 0 -1.184344 3.300491 1.551332 4 6 0 -2.052330 2.225311 1.564487 5 1 0 -2.296447 0.092792 1.408903 6 1 0 -3.129140 2.392106 1.401080 7 6 0 0.308166 1.595297 -0.256172 8 1 0 1.371355 1.396045 -0.055088 9 1 0 -0.213629 0.819477 -0.835029 10 6 0 -0.162736 2.895575 -0.260619 11 1 0 0.525920 3.730571 -0.063110 12 1 0 -1.059016 3.153747 -0.843070 13 1 0 -1.567736 4.313890 1.368061 14 1 0 0.133555 -0.383717 1.384187 15 1 0 -0.219018 3.261763 2.078962 16 1 0 0.494142 1.292318 2.085946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381918 0.000000 3 C 2.421159 2.828288 0.000000 4 C 1.397458 2.421178 1.381878 0.000000 5 H 1.101830 2.151794 3.397998 2.152077 0.000000 6 H 2.152092 3.398049 2.151736 1.101836 2.445462 7 C 2.711261 2.119222 2.898680 3.046909 3.437150 8 H 3.400349 2.390927 3.569188 3.877154 4.158667 9 H 2.764992 2.402244 3.576652 3.333896 3.146654 10 C 3.046848 2.898656 2.119153 2.711241 3.898156 11 H 3.877089 3.569116 2.390898 3.400331 4.833840 12 H 3.333785 3.576598 2.402167 2.764959 3.996506 13 H 3.408463 3.916426 1.098888 2.153040 4.283731 14 H 2.153058 1.098887 3.916400 3.408464 2.476405 15 H 2.761732 2.671299 1.100794 2.167937 3.847995 16 H 2.167922 1.100774 2.671308 2.761687 3.112015 6 7 8 9 10 6 H 0.000000 7 C 3.898263 0.000000 8 H 4.833944 1.100231 0.000000 9 H 3.996692 1.099655 1.858201 0.000000 10 C 3.437190 1.382929 2.155057 2.154697 0.000000 11 H 4.158701 2.155014 2.482909 3.101171 1.100216 12 H 3.146700 2.154623 3.101151 2.482652 1.099645 13 H 2.476353 3.680746 4.379204 4.347198 2.576478 14 H 4.283767 2.576385 2.602156 2.548162 3.680616 15 H 3.112015 2.916828 3.250287 3.802122 2.368735 16 H 3.847954 2.368945 2.316094 3.042468 2.916898 11 12 13 14 15 11 H 0.000000 12 H 1.858248 0.000000 13 H 2.602288 2.548299 0.000000 14 H 4.379039 4.347016 4.996215 0.000000 15 H 2.315855 3.042292 1.852402 3.727807 0.000000 16 H 3.250312 3.802151 3.727814 1.852454 2.094602 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 1.254915 0.698984 -0.286734 2 6 0 0.383405 1.414220 0.512393 3 6 0 0.383984 -1.414068 0.512326 4 6 0 1.255223 -0.698474 -0.286706 5 1 0 1.842788 1.223090 -1.057284 6 1 0 1.843381 -1.222371 -1.057189 7 6 0 -1.456114 0.691168 -0.252111 8 1 0 -2.001183 1.241075 0.529561 9 1 0 -1.300944 1.241099 -1.191653 10 6 0 -1.455789 -0.691761 -0.252080 11 1 0 -2.000640 -1.241834 0.529605 12 1 0 -1.300385 -1.241553 -1.191652 13 1 0 0.272781 -2.498069 0.370443 14 1 0 0.271625 2.498146 0.370393 15 1 0 0.089551 -1.047301 1.507585 16 1 0 0.089285 1.047301 1.507665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765797 3.8583321 2.4542900 ********************************************************************** 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 -- -1.36475 -1.17079 -1.10549 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878526 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878529 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 H 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 C 4.212135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895381 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892009 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212117 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892007 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.897642 0.000000 0.000000 0.000000 14 H 0.000000 0.897637 0.000000 0.000000 15 H 0.000000 0.000000 0.890075 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165123 2 C -0.169130 3 C -0.169129 4 C -0.165120 5 H 0.121474 6 H 0.121471 7 C -0.212135 8 H 0.104619 9 H 0.107991 10 C -0.212117 11 H 0.104625 12 H 0.107993 13 H 0.102358 14 H 0.102363 15 H 0.109925 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043649 2 C 0.043166 3 C 0.043155 4 C -0.043649 7 C 0.000476 10 C 0.000501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1267 Tot= 0.5606 N-N= 1.422000042914D+02 E-N=-2.403678573307D+02 KE=-2.140085194829D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RAM1|ZDO|C6H10|MM5713|21-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.5764922059,0.911366713,1.56899 71169|C,-0.221258099,0.6412444921,1.5605819166|C,-1.1843439649,3.30049 13725,1.551332232|C,-2.0523299241,2.2253105219,1.5644867716|H,-2.29644 72972,0.0927922761,1.4089027251|H,-3.1291397453,2.3921064285,1.4010796 397|C,0.3081656276,1.5952967446,-0.2561720985|H,1.3713552667,1.3960447 639,-0.055088024|H,-0.2136286553,0.8194767937,-0.8350286657|C,-0.16273 64706,2.8955749803,-0.2606192766|H,0.5259195457,3.7305709128,-0.063109 7213|H,-1.0590157254,3.1537469472,-0.8430702309|H,-1.567735805,4.31389 00971,1.3680605768|H,0.1335545949,-0.3837170155,1.3841867971|H,-0.2190 180413,3.2617629364,2.0789624133|H,0.4941421391,1.2923183154,2.0859463 079||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.879e-009|R MSF=1.881e-005|Dipole=0.1797362,0.0646941,-0.1102208|PG=C01 [X(C6H10)] ||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:23:28 2016. 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=2,75=-5,116=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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5764922059,0.911366713,1.5689971169 C,0,-0.221258099,0.6412444921,1.5605819166 C,0,-1.1843439649,3.3004913725,1.551332232 C,0,-2.0523299241,2.2253105219,1.5644867716 H,0,-2.2964472972,0.0927922761,1.4089027251 H,0,-3.1291397453,2.3921064285,1.4010796397 C,0,0.3081656276,1.5952967446,-0.2561720985 H,0,1.3713552667,1.3960447639,-0.055088024 H,0,-0.2136286553,0.8194767937,-0.8350286657 C,0,-0.1627364706,2.8955749803,-0.2606192766 H,0,0.5259195457,3.7305709128,-0.0631097213 H,0,-1.0590157254,3.1537469472,-0.8430702309 H,0,-1.567735805,4.3138900971,1.3680605768 H,0,0.1335545949,-0.3837170155,1.3841867971 H,0,-0.2190180413,3.2617629364,2.0789624133 H,0,0.4941421391,1.2923183154,2.0859463079 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(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1192 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0997 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1778 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6498 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3961 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3357 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.9964 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2543 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6323 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8836 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7366 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3392 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 119.998 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2575 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6423 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8744 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7298 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.179 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3971 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6473 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1833 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8659 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9363 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2755 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9941 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0053 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9415 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1857 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8652 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9913 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 119.9991 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2821 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7763 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.096 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.6213 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9703 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6506 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6321 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0059 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8758 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8657 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0041 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0543 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.664 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8497 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.5017 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7801 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2938 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5409 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8226 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6637 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7683 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.9769 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.1031 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.642 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.6212 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.6336 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8449 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.0485 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6631 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2953 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.5011 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7873 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6703 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5332 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8216 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.0025 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3178 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1826 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3178 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0025 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5021 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.178 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5017 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) -0.0021 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 -1.576492 0.911367 1.568997 2 6 0 -0.221258 0.641244 1.560582 3 6 0 -1.184344 3.300491 1.551332 4 6 0 -2.052330 2.225311 1.564487 5 1 0 -2.296447 0.092792 1.408903 6 1 0 -3.129140 2.392106 1.401080 7 6 0 0.308166 1.595297 -0.256172 8 1 0 1.371355 1.396045 -0.055088 9 1 0 -0.213629 0.819477 -0.835029 10 6 0 -0.162736 2.895575 -0.260619 11 1 0 0.525920 3.730571 -0.063110 12 1 0 -1.059016 3.153747 -0.843070 13 1 0 -1.567736 4.313890 1.368061 14 1 0 0.133555 -0.383717 1.384187 15 1 0 -0.219018 3.261763 2.078962 16 1 0 0.494142 1.292318 2.085946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381918 0.000000 3 C 2.421159 2.828288 0.000000 4 C 1.397458 2.421178 1.381878 0.000000 5 H 1.101830 2.151794 3.397998 2.152077 0.000000 6 H 2.152092 3.398049 2.151736 1.101836 2.445462 7 C 2.711261 2.119222 2.898680 3.046909 3.437150 8 H 3.400349 2.390927 3.569188 3.877154 4.158667 9 H 2.764992 2.402244 3.576652 3.333896 3.146654 10 C 3.046848 2.898656 2.119153 2.711241 3.898156 11 H 3.877089 3.569116 2.390898 3.400331 4.833840 12 H 3.333785 3.576598 2.402167 2.764959 3.996506 13 H 3.408463 3.916426 1.098888 2.153040 4.283731 14 H 2.153058 1.098887 3.916400 3.408464 2.476405 15 H 2.761732 2.671299 1.100794 2.167937 3.847995 16 H 2.167922 1.100774 2.671308 2.761687 3.112015 6 7 8 9 10 6 H 0.000000 7 C 3.898263 0.000000 8 H 4.833944 1.100231 0.000000 9 H 3.996692 1.099655 1.858201 0.000000 10 C 3.437190 1.382929 2.155057 2.154697 0.000000 11 H 4.158701 2.155014 2.482909 3.101171 1.100216 12 H 3.146700 2.154623 3.101151 2.482652 1.099645 13 H 2.476353 3.680746 4.379204 4.347198 2.576478 14 H 4.283767 2.576385 2.602156 2.548162 3.680616 15 H 3.112015 2.916828 3.250287 3.802122 2.368735 16 H 3.847954 2.368945 2.316094 3.042468 2.916898 11 12 13 14 15 11 H 0.000000 12 H 1.858248 0.000000 13 H 2.602288 2.548299 0.000000 14 H 4.379039 4.347016 4.996215 0.000000 15 H 2.315855 3.042292 1.852402 3.727807 0.000000 16 H 3.250312 3.802151 3.727814 1.852454 2.094602 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 1.254915 0.698984 -0.286734 2 6 0 0.383405 1.414220 0.512393 3 6 0 0.383984 -1.414068 0.512326 4 6 0 1.255223 -0.698474 -0.286706 5 1 0 1.842788 1.223090 -1.057284 6 1 0 1.843381 -1.222371 -1.057189 7 6 0 -1.456114 0.691168 -0.252111 8 1 0 -2.001183 1.241075 0.529561 9 1 0 -1.300944 1.241099 -1.191653 10 6 0 -1.455789 -0.691761 -0.252080 11 1 0 -2.000640 -1.241834 0.529605 12 1 0 -1.300385 -1.241553 -1.191652 13 1 0 0.272781 -2.498069 0.370443 14 1 0 0.271625 2.498146 0.370393 15 1 0 0.089551 -1.047301 1.507585 16 1 0 0.089285 1.047301 1.507665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765797 3.8583321 2.4542900 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 142.2000042914 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Guess_TS_Cycloaddition_Prototype.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) = 0.111654659875 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -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=5.38D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.28D-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=3.58D-09 Max=2.54D-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 -- -1.36475 -1.17079 -1.10549 -0.89141 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49728 -0.46892 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169130 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169129 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878526 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878529 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 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 H 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 C 4.212135 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895381 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892009 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.212117 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895375 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892007 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.897642 0.000000 0.000000 0.000000 14 H 0.000000 0.897637 0.000000 0.000000 15 H 0.000000 0.000000 0.890075 0.000000 16 H 0.000000 0.000000 0.000000 0.890066 Mulliken charges: 1 1 C -0.165123 2 C -0.169130 3 C -0.169129 4 C -0.165120 5 H 0.121474 6 H 0.121471 7 C -0.212135 8 H 0.104619 9 H 0.107991 10 C -0.212117 11 H 0.104625 12 H 0.107993 13 H 0.102358 14 H 0.102363 15 H 0.109925 16 H 0.109934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043649 2 C 0.043166 3 C 0.043155 4 C -0.043649 7 C 0.000476 10 C 0.000501 APT charges: 1 1 C -0.168932 2 C -0.032802 3 C -0.032803 4 C -0.168913 5 H 0.101544 6 H 0.101542 7 C -0.129017 8 H 0.064606 9 H 0.052397 10 C -0.129025 11 H 0.064608 12 H 0.052396 13 H 0.067286 14 H 0.067287 15 H 0.044888 16 H 0.044899 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067388 2 C 0.079384 3 C 0.079371 4 C -0.067371 7 C -0.012014 10 C -0.012021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1267 Tot= 0.5606 N-N= 1.422000042914D+02 E-N=-2.403678573317D+02 KE=-2.140085194817D+01 Exact polarizability: 66.772 -0.003 74.359 -8.387 -0.002 41.030 Approx polarizability: 55.356 -0.003 63.266 -7.296 -0.001 28.365 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 --- -956.5599 -0.0303 -0.0231 -0.0032 1.6787 3.0797 Low frequencies --- 5.6526 147.2959 246.5983 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3267136 1.4057337 1.2372054 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 -- -956.5599 147.2958 246.5983 Red. masses -- 6.2257 1.9527 4.8580 Frc consts -- 3.3563 0.0250 0.1741 IR Inten -- 5.6114 0.2695 0.3402 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 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 0.22 0.03 0.09 6 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 -0.22 0.03 -0.09 7 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 0.03 -0.23 -0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 0.14 -0.15 -0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 0.19 -0.27 -0.02 10 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 -0.03 -0.23 0.03 11 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 -0.14 -0.15 0.03 12 1 0.22 -0.06 0.09 0.21 0.23 -0.29 -0.19 -0.27 0.02 13 1 0.08 -0.05 0.05 -0.04 0.03 0.14 -0.25 0.15 -0.06 14 1 0.08 0.05 0.05 0.04 0.03 -0.14 0.25 0.15 0.06 15 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 -0.07 0.14 -0.02 16 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 0.07 0.14 0.02 4 5 6 A A A Frequencies -- 272.4679 389.7347 422.1763 Red. masses -- 2.8226 2.8257 2.0650 Frc consts -- 0.1235 0.2529 0.2169 IR Inten -- 0.4642 0.0433 2.4995 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 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 7 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 8 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 9 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 10 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 12 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 13 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 14 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 15 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.9149 629.6809 685.5433 Red. masses -- 3.5545 2.0821 1.0990 Frc consts -- 0.5360 0.4864 0.3043 IR Inten -- 0.8444 0.5542 1.3014 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 -0.02 0.07 0.07 0.00 0.00 0.01 3 6 0.13 0.00 0.08 0.01 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 1 0.25 0.07 0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 -0.25 0.06 -0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 7 6 0.26 -0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 1 0.24 -0.03 0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 9 1 0.24 -0.02 0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 10 6 -0.26 -0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 11 1 -0.24 -0.03 -0.11 0.03 0.01 0.03 0.38 0.11 0.29 12 1 -0.24 -0.02 -0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 13 1 0.15 -0.01 0.24 -0.13 0.05 0.31 0.00 0.00 0.05 14 1 -0.15 -0.01 -0.24 0.13 0.05 -0.31 0.00 0.00 0.05 15 1 0.02 0.18 -0.02 0.08 0.48 -0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.5130 816.7419 876.4082 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3586 0.4922 0.4629 IR Inten -- 20.2631 0.3660 0.3658 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 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 0.03 -0.26 0.04 0.01 0.07 -0.03 0.00 -0.03 7 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 0.01 0.00 -0.02 8 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.03 0.09 0.42 0.26 10 6 -0.02 0.00 -0.02 0.04 0.01 0.02 0.01 0.00 -0.02 11 1 0.00 -0.02 -0.02 0.04 0.03 0.04 -0.23 0.42 0.13 12 1 0.01 0.01 -0.02 0.04 -0.02 0.03 0.09 -0.42 0.26 13 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 -0.01 0.00 -0.02 14 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 -0.01 0.00 -0.02 15 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 0.36 0.12 0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1671 923.1872 938.4389 Red. masses -- 1.2155 1.1519 1.0718 Frc consts -- 0.6011 0.5784 0.5561 IR Inten -- 2.2880 29.2145 0.9506 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 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 7 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 8 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 9 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 10 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 11 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 12 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 13 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 14 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3329 992.5073 1046.3964 Red. masses -- 1.4586 1.2843 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6419 2.4783 1.3775 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 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 6 1 -0.49 0.05 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 7 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 8 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 9 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 11 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 12 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 0.15 -0.02 0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 14 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 15 1 -0.17 0.02 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5106 1100.6473 1101.1397 Red. masses -- 1.5756 1.2070 1.3596 Frc consts -- 1.0999 0.8615 0.9713 IR Inten -- 0.1025 35.1781 0.0627 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 0.02 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 5 1 -0.01 -0.21 -0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 6 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 7 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 8 1 0.12 0.04 0.06 -0.32 -0.09 -0.16 -0.27 -0.10 -0.13 9 1 0.20 0.01 0.04 -0.36 -0.11 -0.11 -0.30 -0.04 -0.07 10 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 11 1 -0.12 0.04 -0.06 -0.30 0.09 -0.15 0.28 -0.10 0.14 12 1 -0.19 0.01 -0.04 -0.34 0.11 -0.11 0.31 -0.04 0.08 13 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.39 0.00 -0.01 14 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.02 15 1 -0.37 -0.22 0.02 -0.33 0.05 -0.10 0.25 -0.19 0.15 16 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.11 -0.23 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6557 1208.2974 1267.9786 Red. masses -- 1.4779 1.1965 1.1693 Frc consts -- 1.1933 1.0293 1.1077 IR Inten -- 0.0802 0.2404 0.4085 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 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 7 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.13 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 10 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 11 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 12 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 13 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 14 1 -0.01 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 15 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6770 1370.8774 1393.1056 Red. masses -- 1.1968 1.2490 1.1026 Frc consts -- 1.2921 1.3829 1.2608 IR Inten -- 0.0219 0.4081 0.7339 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 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 6 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 7 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 8 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 9 1 -0.07 0.38 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.10 10 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 11 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 12 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.10 13 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.21 -0.03 0.40 14 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.21 -0.03 -0.40 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6146 1484.1264 1540.5957 Red. masses -- 1.1157 1.8376 3.7955 Frc consts -- 1.2803 2.3848 5.3076 IR Inten -- 0.2906 0.9715 3.6782 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 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 -0.12 0.05 0.06 6 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 7 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 8 1 0.03 0.36 -0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 9 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 10 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 11 1 -0.03 0.36 0.27 0.05 0.04 0.10 0.08 0.11 0.33 12 1 0.16 0.37 -0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 13 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 14 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 15 1 -0.08 -0.18 0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 16 1 0.08 -0.18 -0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6108 1720.3768 3144.5940 Red. masses -- 6.6508 8.8674 1.0978 Frc consts -- 11.1865 15.4630 6.3961 IR Inten -- 3.8893 0.0631 0.0035 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 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 -0.01 0.01 3 6 -0.19 -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 1 0.05 -0.36 0.01 0.07 0.00 0.01 -0.05 -0.04 0.06 6 1 -0.05 -0.36 -0.01 0.07 0.01 0.01 0.05 -0.04 -0.06 7 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 8 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 -0.25 0.26 0.34 9 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 -0.06 -0.24 0.38 10 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 11 1 0.05 -0.02 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 12 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 13 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 14 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 -0.01 0.08 -0.01 15 1 -0.06 0.21 0.09 0.12 -0.18 0.01 -0.05 0.06 0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.05 0.06 -0.16 34 35 36 A A A Frequencies -- 3149.0897 3150.5889 3174.1448 Red. masses -- 1.0938 1.0915 1.1087 Frc consts -- 6.3908 6.3835 6.5811 IR Inten -- 3.0226 0.7718 7.6746 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 -0.04 0.04 0.00 0.00 0.00 3 6 -0.01 0.04 0.05 0.01 -0.03 -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 1 -0.13 -0.12 0.17 -0.19 -0.17 0.25 -0.03 -0.03 0.04 6 1 -0.14 0.13 0.19 0.18 -0.16 -0.23 -0.04 0.03 0.05 7 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 0.06 8 1 -0.03 0.03 0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 9 1 -0.01 -0.02 0.03 0.02 0.08 -0.12 0.05 0.22 -0.33 10 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 11 1 -0.02 -0.02 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 12 1 0.00 0.01 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 13 1 -0.04 -0.31 -0.02 0.03 0.27 0.02 -0.01 -0.05 -0.01 14 1 -0.04 0.29 -0.02 -0.04 0.29 -0.02 -0.01 0.05 -0.01 15 1 0.16 -0.18 -0.54 -0.13 0.15 0.44 0.00 0.00 -0.01 16 1 0.15 0.17 -0.51 0.14 0.16 -0.47 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.6119 3183.4934 3187.1466 Red. masses -- 1.0850 1.0857 1.0507 Frc consts -- 6.4424 6.4830 6.2881 IR Inten -- 12.3870 42.2720 18.2287 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 0.00 4 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.05 0.04 -0.06 6 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.05 -0.04 -0.06 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 -0.01 0.02 -0.01 -0.02 0.05 0.09 0.28 -0.49 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 11 1 0.00 0.01 -0.01 0.05 0.05 -0.07 -0.19 -0.18 0.29 12 1 0.00 -0.02 -0.03 -0.01 0.02 0.05 0.09 -0.28 -0.49 13 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 14 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 15 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.07 40 41 42 A A A Frequencies -- 3195.8611 3197.8505 3198.5058 Red. masses -- 1.0517 1.0550 1.0505 Frc consts -- 6.3288 6.3564 6.3321 IR Inten -- 1.9560 4.3918 40.9058 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 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 7 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 8 1 0.14 -0.14 -0.22 0.04 -0.04 -0.06 -0.18 0.18 0.27 9 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 0.06 0.19 -0.34 10 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 11 1 -0.14 -0.14 0.22 0.04 0.04 -0.06 0.18 0.18 -0.27 12 1 0.05 -0.17 -0.29 -0.01 0.03 0.05 -0.06 0.19 0.34 13 1 0.05 0.46 0.07 0.06 0.61 0.09 0.04 0.37 0.05 14 1 -0.05 0.45 -0.07 0.07 -0.61 0.09 -0.04 0.37 -0.05 15 1 0.07 -0.10 -0.25 0.08 -0.12 -0.29 0.06 -0.09 -0.21 16 1 -0.07 -0.10 0.25 0.08 0.13 -0.29 -0.06 -0.09 0.22 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 -- 412.36338 467.75165 735.34146 X 0.99964 -0.00012 -0.02693 Y 0.00012 1.00000 -0.00001 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11779 Rotational constants (GHZ): 4.37658 3.85833 2.45429 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.5 (Joules/Mol) 88.86819 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.93 354.80 392.02 560.74 607.42 (Kelvin) 727.90 905.97 986.34 1049.61 1175.11 1260.95 1318.16 1328.26 1350.20 1416.23 1427.99 1505.53 1566.12 1583.58 1584.29 1684.31 1738.47 1824.34 1947.64 1972.38 2004.37 2007.98 2135.32 2216.57 2430.97 2475.24 4524.36 4530.83 4532.99 4566.88 4567.55 4580.33 4585.59 4598.13 4600.99 4601.93 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.987 Vibration 1 0.617 1.906 2.707 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 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.207852D-51 -51.682246 -119.002768 Total V=0 0.287418D+14 13.458514 30.989374 Vib (Bot) 0.527495D-64 -64.277782 -148.005062 Vib (Bot) 1 0.137768D+01 0.139147 0.320398 Vib (Bot) 2 0.792724D+00 -0.100878 -0.232280 Vib (Bot) 3 0.708405D+00 -0.149718 -0.344740 Vib (Bot) 4 0.460737D+00 -0.336547 -0.774928 Vib (Bot) 5 0.415222D+00 -0.381719 -0.878941 Vib (Bot) 6 0.323154D+00 -0.490591 -1.129627 Vib (V=0) 0.729421D+01 0.862978 1.987081 Vib (V=0) 1 0.196560D+01 0.293496 0.675799 Vib (V=0) 2 0.143724D+01 0.157528 0.362722 Vib (V=0) 3 0.136709D+01 0.135796 0.312681 Vib (V=0) 4 0.117991D+01 0.071849 0.165439 Vib (V=0) 5 0.114993D+01 0.060672 0.139701 Vib (V=0) 6 0.109534D+01 0.039549 0.091064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134815D+06 5.129739 11.811660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030828 0.000020898 0.000018159 2 6 -0.000006282 -0.000002726 -0.000051134 3 6 0.000039553 0.000037128 -0.000028869 4 6 0.000008026 -0.000027631 0.000013882 5 1 0.000004037 -0.000004712 -0.000003095 6 1 0.000000551 0.000001334 -0.000003439 7 6 0.000006161 -0.000053701 0.000037472 8 1 -0.000010098 0.000005898 0.000002344 9 1 0.000005073 0.000005283 0.000007035 10 6 -0.000027816 0.000024277 0.000017591 11 1 -0.000002815 0.000000726 0.000001663 12 1 0.000002375 0.000011498 0.000003121 13 1 -0.000008159 0.000001009 -0.000007557 14 1 -0.000003404 -0.000004840 0.000001794 15 1 -0.000020940 -0.000019467 -0.000003044 16 1 -0.000017091 0.000005026 -0.000005923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053701 RMS 0.000018809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041637 RMS 0.000009442 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 --- -0.09601 0.00173 0.01117 0.01186 0.01220 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03590 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06680 0.06758 0.08096 0.10013 0.11566 Eigenvalues --- 0.11660 0.13410 0.15903 0.34580 0.34604 Eigenvalues --- 0.34656 0.34679 0.35460 0.36051 0.36503 Eigenvalues --- 0.36918 0.37146 0.37436 0.46852 0.60906 Eigenvalues --- 0.61205 0.72710 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D42 R14 1 -0.57806 -0.57800 -0.17500 0.17499 0.15646 D24 D3 D25 D6 R2 1 -0.15247 0.15245 -0.14056 0.14053 -0.13474 Angle between quadratic step and forces= 73.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011483 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61145 -0.00003 0.00000 -0.00011 -0.00011 2.61134 R2 2.64081 0.00000 0.00000 0.00004 0.00004 2.64085 R3 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R4 4.00475 -0.00004 0.00000 0.00008 0.00008 4.00483 R5 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R6 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R7 2.61137 0.00001 0.00000 -0.00003 -0.00003 2.61134 R8 4.00462 -0.00003 0.00000 0.00021 0.00021 4.00483 R9 2.07660 0.00001 0.00000 0.00000 0.00000 2.07659 R10 2.08020 -0.00002 0.00000 -0.00005 -0.00005 2.08015 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 R13 2.07805 -0.00001 0.00000 -0.00003 -0.00003 2.07801 R14 2.61336 0.00003 0.00000 -0.00003 -0.00003 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 A1 2.11495 0.00001 0.00000 0.00011 0.00011 2.11507 A2 2.08828 -0.00001 0.00000 -0.00008 -0.00008 2.08820 A3 2.06640 0.00000 0.00000 -0.00006 -0.00006 2.06635 A4 1.73373 0.00000 0.00000 0.00006 0.00006 1.73379 A5 2.09433 0.00000 0.00000 0.00005 0.00005 2.09438 A6 2.11629 -0.00001 0.00000 -0.00014 -0.00014 2.11615 A7 1.77382 0.00000 0.00000 0.00010 0.00010 1.77392 A8 1.55131 0.00000 0.00000 -0.00024 -0.00024 1.55107 A9 2.00253 0.00001 0.00000 0.00011 0.00011 2.00265 A10 1.73380 0.00000 0.00000 0.00000 0.00000 1.73379 A11 2.09436 0.00001 0.00000 0.00002 0.00002 2.09438 A12 2.11634 -0.00002 0.00000 -0.00019 -0.00019 2.11615 A13 1.77399 0.00000 0.00000 -0.00007 -0.00007 1.77392 A14 1.55115 0.00000 0.00000 -0.00008 -0.00008 1.55107 A15 2.00241 0.00001 0.00000 0.00023 0.00023 2.00265 A16 2.11497 0.00000 0.00000 0.00009 0.00009 2.11507 A17 2.06642 0.00000 0.00000 -0.00007 -0.00007 2.06635 A18 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08820 A19 1.57400 0.00000 0.00000 -0.00012 -0.00012 1.57387 A20 1.58591 -0.00001 0.00000 -0.00013 -0.00013 1.58578 A21 1.91875 0.00001 0.00000 0.00009 0.00009 1.91884 A22 2.01194 0.00000 0.00000 0.00006 0.00006 2.01199 A23 2.09429 0.00000 0.00000 -0.00005 -0.00005 2.09424 A24 2.09449 0.00000 0.00000 0.00007 0.00007 2.09455 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.57404 0.00000 0.00000 -0.00016 -0.00016 1.57387 A27 1.58590 0.00000 0.00000 -0.00012 -0.00012 1.58578 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09438 0.00000 0.00000 0.00017 0.00017 2.09455 A30 2.01205 -0.00001 0.00000 -0.00006 -0.00006 2.01199 D1 -1.04329 0.00001 0.00000 0.00021 0.00021 -1.04308 D2 -2.95128 0.00000 0.00000 0.00003 0.00003 -2.95126 D3 0.60426 0.00000 0.00000 -0.00007 -0.00007 0.60419 D4 1.91934 0.00000 0.00000 0.00006 0.00006 1.91940 D5 0.01135 0.00000 0.00000 -0.00013 -0.00013 0.01123 D6 -2.71629 0.00000 0.00000 -0.00022 -0.00022 -2.71651 D7 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D8 2.96489 -0.00001 0.00000 -0.00023 -0.00023 2.96467 D9 -2.96472 0.00000 0.00000 0.00005 0.00005 -2.96467 D10 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D11 3.03782 -0.00001 0.00000 -0.00029 -0.00029 3.03753 D12 -1.23332 -0.00001 0.00000 -0.00024 -0.00024 -1.23356 D13 0.90495 -0.00001 0.00000 -0.00020 -0.00020 0.90475 D14 -1.09086 0.00000 0.00000 -0.00019 -0.00019 -1.09105 D15 0.92119 0.00000 0.00000 -0.00013 -0.00013 0.92105 D16 3.05945 0.00000 0.00000 -0.00010 -0.00010 3.05936 D17 0.91701 0.00000 0.00000 -0.00011 -0.00011 0.91690 D18 2.92906 0.00000 0.00000 -0.00006 -0.00006 2.92900 D19 -1.21586 0.00000 0.00000 -0.00002 -0.00002 -1.21588 D20 1.04315 0.00000 0.00000 -0.00007 -0.00007 1.04308 D21 -1.91946 0.00000 0.00000 0.00006 0.00006 -1.91940 D22 2.95141 0.00000 0.00000 -0.00015 -0.00015 2.95126 D23 -0.01121 0.00000 0.00000 -0.00002 -0.00002 -0.01123 D24 -0.60425 0.00000 0.00000 0.00007 0.00007 -0.60419 D25 2.71632 0.00000 0.00000 0.00019 0.00019 2.71651 D26 -0.90486 0.00001 0.00000 0.00012 0.00012 -0.90475 D27 -3.03772 0.00001 0.00000 0.00019 0.00019 -3.03753 D28 1.23330 0.00001 0.00000 0.00026 0.00026 1.23356 D29 -3.05948 0.00000 0.00000 0.00012 0.00012 -3.05936 D30 1.09085 0.00000 0.00000 0.00020 0.00020 1.09105 D31 -0.92131 0.00001 0.00000 0.00026 0.00026 -0.92105 D32 1.21598 -0.00001 0.00000 -0.00009 -0.00009 1.21588 D33 -0.91688 -0.00001 0.00000 -0.00002 -0.00002 -0.91690 D34 -2.92904 0.00000 0.00000 0.00004 0.00004 -2.92900 D35 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D36 1.78578 0.00000 0.00000 -0.00016 -0.00016 1.78562 D37 -1.80088 0.00000 0.00000 0.00010 0.00010 -1.80077 D38 -1.78578 0.00000 0.00000 0.00016 0.00016 -1.78562 D39 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D40 2.69657 0.00000 0.00000 0.00022 0.00022 2.69679 D41 1.80080 0.00000 0.00000 -0.00002 -0.00002 1.80077 D42 -2.69656 0.00000 0.00000 -0.00023 -0.00023 -2.69679 D43 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-1.498563D-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(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1192 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,10) 2.1192 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1002 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0997 -DE/DX = 0.0 ! ! R14 R(7,10) 1.3829 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1002 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1778 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6498 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3961 -DE/DX = 0.0 ! ! A4 A(1,2,7) 99.3357 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.9964 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.2543 -DE/DX = 0.0 ! ! A7 A(7,2,14) 101.6323 -DE/DX = 0.0 ! ! A8 A(7,2,16) 88.8836 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.7366 -DE/DX = 0.0 ! ! A10 A(4,3,10) 99.3392 -DE/DX = 0.0 ! ! A11 A(4,3,13) 119.998 -DE/DX = 0.0 ! ! A12 A(4,3,15) 121.2575 -DE/DX = 0.0 ! ! A13 A(10,3,13) 101.6423 -DE/DX = 0.0 ! ! A14 A(10,3,15) 88.8744 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.7298 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.179 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3971 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6473 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.1833 -DE/DX = 0.0 ! ! A20 A(2,7,9) 90.8659 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.9363 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.2755 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9941 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0053 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.9415 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.1857 -DE/DX = 0.0 ! ! A27 A(3,10,12) 90.8652 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9913 -DE/DX = 0.0 ! ! A29 A(7,10,12) 119.9991 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.2821 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -59.7763 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -169.096 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 34.6213 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 109.9703 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 0.6506 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -155.6321 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0059 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.8758 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -169.8657 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0041 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 174.0543 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -70.664 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 51.8497 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.5017 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7801 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2938 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 52.5409 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 167.8226 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -69.6637 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 59.7683 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -109.9769 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 169.1031 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -0.642 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -34.6212 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 155.6336 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -51.8449 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -174.0485 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 70.6631 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2953 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.5011 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7873 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 69.6703 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -52.5332 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -167.8216 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.0025 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.3178 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1826 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.3178 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0025 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.5021 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.178 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.5017 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 15:23:31 2016.