Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5272. 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 12-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstat e.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.61813 -1.06321 -0.29411 C -0.0919 -1.06321 -0.29411 C -0.9624 1.34493 -0.29411 C -2.13587 0.36904 -0.29333 H -1.99142 -1.6099 -1.19731 H -2.77357 0.55126 -1.19561 H -1.34349 2.39918 -0.29408 H 0.28918 -2.11746 -0.29411 C 0.21808 1.24144 1.57953 H 1.07448 1.96285 1.59238 H -0.39588 1.4322 2.4964 C 0.73527 -0.191 1.57985 H 1.85498 -0.19895 1.59377 H 0.38395 -0.72984 2.49649 H 0.25759 -0.55009 -1.16559 H -0.36604 1.17371 -1.16586 Add virtual bond connecting atoms C9 and C3 Dist= 4.19D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.121 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2264 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.121 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.2169 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.8732 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 111.8103 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 109.0637 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 104.0123 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 109.8745 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 112.1064 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.8742 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.2798 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 109.0642 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 102.9966 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.8752 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 112.6008 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 112.7588 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 113.0842 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 102.9981 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 104.0121 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 112.2825 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 112.5768 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.9686 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 65.01 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -59.542 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -58.8141 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -173.7728 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 61.6752 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -61.5192 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.2767 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 57.8353 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 179.9751 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 60.7711 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -60.6703 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 61.3187 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -57.8854 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -179.3268 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 58.7519 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -66.042 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 172.7394 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -61.7392 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) -179.338 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -57.155 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 61.8352 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -61.1992 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 60.9838 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 179.9739 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 57.0959 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 179.2789 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -61.731 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 0.0297 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 120.6052 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -120.8927 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -120.5268 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 120.9682 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0458 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 -1.618129 -1.063205 -0.294109 2 6 0 -0.091896 -1.063205 -0.294109 3 6 0 -0.962402 1.344926 -0.294109 4 6 0 -2.135867 0.369037 -0.293328 5 1 0 -1.991421 -1.609902 -1.197312 6 1 0 -2.773574 0.551259 -1.195612 7 1 0 -1.343490 2.399181 -0.294077 8 1 0 0.289180 -2.117456 -0.294107 9 6 0 0.218083 1.241440 1.579526 10 1 0 1.074476 1.962853 1.592382 11 1 0 -0.395879 1.432200 2.496396 12 6 0 0.735274 -0.191002 1.579853 13 1 0 1.854984 -0.198953 1.593768 14 1 0 0.383951 -0.729840 2.496490 15 1 0 0.257586 -0.550087 -1.165587 16 1 0 -0.366042 1.173715 -1.165856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.473261 3.681658 1.121018 2.179300 4.160336 8 H 2.179283 1.121010 3.681650 3.473255 2.504901 9 C 3.491930 2.986300 2.216927 3.132053 4.552241 10 H 4.468333 3.751840 2.844215 4.049995 5.472358 11 H 3.938003 3.755845 2.848770 3.455494 5.044167 12 C 3.132249 2.226362 2.958533 3.473601 4.142559 13 H 4.046422 2.846288 3.726300 4.450915 4.957393 14 H 3.450638 2.850440 3.728910 3.916645 4.478960 15 H 2.130979 1.070000 2.416385 2.708180 2.486413 16 H 2.707669 2.416383 1.070000 2.130983 3.223565 6 7 8 9 10 6 H 0.000000 7 H 2.504540 0.000000 8 H 4.161155 4.802668 0.000000 9 C 4.138570 2.699864 3.846783 0.000000 10 H 4.957117 3.097689 4.563382 1.119826 0.000000 11 H 4.478886 3.101574 4.566867 1.119817 1.805762 12 C 4.534995 3.813388 2.724326 1.522950 2.180437 13 H 5.455916 4.532604 3.113916 2.180454 2.298391 14 H 5.024222 4.534545 3.117996 2.180431 2.923154 15 H 3.225182 3.467154 1.793633 3.278227 3.819499 16 H 2.486875 1.793647 3.467141 2.807652 3.210251 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 H 4.215044 2.809727 3.207650 3.668663 0.000000 16 H 3.671484 3.257955 3.799039 4.195091 1.833141 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 -1.452093 0.745503 -0.498413 2 6 0 -0.407921 1.282041 0.476891 3 6 0 -0.368614 -1.278293 0.481074 4 6 0 -1.428186 -0.777256 -0.496499 5 1 0 -2.465810 1.117704 -0.202029 6 1 0 -2.430010 -1.180360 -0.200111 7 1 0 -0.351377 -2.399178 0.482888 8 1 0 -0.425142 2.402918 0.475045 9 6 0 1.685855 -0.749108 -0.162266 10 1 0 2.470687 -1.123263 0.543467 11 1 0 1.939600 -1.135045 -1.182391 12 6 0 1.662274 0.773656 -0.165388 13 1 0 2.435690 1.174855 0.538085 14 1 0 1.903199 1.163042 -1.187313 15 1 0 -0.626175 0.916502 1.458546 16 1 0 -0.598562 -0.916428 1.461420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6496372 2.9105750 2.0893842 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 137.0717490827 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) = 0.339281708412 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0163 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=1.49D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.05D-04 Max=7.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.21D-04 Max=8.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.09D-05 Max=1.26D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.53D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.15D-07 Max=4.26D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=1.04D-07 Max=7.70D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.38D-08 Max=8.17D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.97D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.28121 -1.13621 -1.03549 -0.87857 -0.79997 Alpha occ. eigenvalues -- -0.67490 -0.56880 -0.55770 -0.52859 -0.48681 Alpha occ. eigenvalues -- -0.46680 -0.46611 -0.44743 -0.42640 -0.38103 Alpha occ. eigenvalues -- -0.32336 -0.32065 Alpha virt. eigenvalues -- -0.01211 0.00984 0.05222 0.15166 0.15563 Alpha virt. eigenvalues -- 0.15850 0.16300 0.16940 0.17419 0.17419 Alpha virt. eigenvalues -- 0.17452 0.17815 0.18028 0.18525 0.18927 Alpha virt. eigenvalues -- 0.19452 0.19736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178468 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137896 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.179000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865681 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865592 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.926954 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.926148 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155714 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.919987 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911299 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154540 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.920713 0.000000 0.000000 0.000000 14 H 0.000000 0.912020 0.000000 0.000000 15 H 0.000000 0.000000 0.903217 0.000000 16 H 0.000000 0.000000 0.000000 0.902604 Mulliken charges: 1 1 C -0.178468 2 C -0.140166 3 C -0.137896 4 C -0.179000 5 H 0.134319 6 H 0.134408 7 H 0.073046 8 H 0.073852 9 C -0.155714 10 H 0.080013 11 H 0.088701 12 C -0.154540 13 H 0.079287 14 H 0.087980 15 H 0.096783 16 H 0.097396 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044149 2 C 0.030468 3 C 0.032547 4 C -0.044592 9 C 0.013000 12 C 0.012727 APT charges: 1 1 C -0.178468 2 C -0.140166 3 C -0.137896 4 C -0.179000 5 H 0.134319 6 H 0.134408 7 H 0.073046 8 H 0.073852 9 C -0.155714 10 H 0.080013 11 H 0.088701 12 C -0.154540 13 H 0.079287 14 H 0.087980 15 H 0.096783 16 H 0.097396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.044149 2 C 0.030468 3 C 0.032547 4 C -0.044592 9 C 0.013000 12 C 0.012727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0823 Y= -0.0087 Z= 1.6237 Tot= 1.6258 N-N= 1.370717490827D+02 E-N=-2.310337418032D+02 KE=-2.087116042793D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.694 -0.467 62.637 -8.894 0.011 29.760 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 0.023314178 0.161411414 -0.044272803 2 6 -0.033055041 -0.040005589 0.089847365 3 6 -0.051586820 0.012438707 0.090438548 4 6 0.120975257 -0.109341679 -0.044256995 5 1 -0.012971158 -0.016500024 0.032018041 6 1 -0.020379514 0.004400318 0.032011405 7 1 0.009213893 -0.007108759 0.009980515 8 1 0.002816948 0.011691060 0.010638599 9 6 -0.006938635 -0.047794202 -0.042022143 10 1 -0.014808614 -0.000102145 -0.018259072 11 1 -0.010176111 0.001590913 -0.021664467 12 6 -0.034157576 0.029946781 -0.040587359 13 1 -0.011368896 -0.009371502 -0.018127440 14 1 -0.006695114 -0.007703427 -0.021528078 15 1 0.018636434 0.019784177 -0.007211177 16 1 0.027180770 -0.003336042 -0.007004941 ------------------------------------------------------------------- Cartesian Forces: Max 0.161411414 RMS 0.044235522 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.115954153 RMS 0.024165937 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 --- -0.02683 -0.00816 0.00009 0.00784 0.01187 Eigenvalues --- 0.01397 0.01681 0.02248 0.03086 0.03193 Eigenvalues --- 0.03267 0.03539 0.03700 0.03768 0.03902 Eigenvalues --- 0.04425 0.04765 0.05100 0.05471 0.05565 Eigenvalues --- 0.06013 0.06586 0.06946 0.07032 0.08240 Eigenvalues --- 0.10124 0.16362 0.18239 0.27100 0.28003 Eigenvalues --- 0.29834 0.30957 0.31029 0.32189 0.32304 Eigenvalues --- 0.32439 0.33630 0.33913 0.37436 0.40717 Eigenvalues --- 0.40786 0.46481 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 R14 1 -0.67036 -0.65550 -0.09595 0.09594 0.09421 D24 D3 D40 D42 A6 1 0.08639 -0.08600 -0.08011 0.07974 -0.06288 RFO step: Lambda0=8.552896446D-02 Lambda=-1.50008421D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.264 Iteration 1 RMS(Cart)= 0.03368225 RMS(Int)= 0.00388093 Iteration 2 RMS(Cart)= 0.00526089 RMS(Int)= 0.00061206 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00061205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.04967 0.00000 -0.05339 -0.05300 2.83117 R2 2.87795 -0.11595 0.00000 -0.06522 -0.06467 2.81328 R3 2.11616 -0.01345 0.00000 -0.00497 -0.00497 2.11119 R4 2.11840 -0.01004 0.00000 -0.01075 -0.01075 2.10765 R5 4.20721 -0.09286 0.00000 0.23600 0.23586 4.44307 R6 2.02201 0.02145 0.00000 0.00828 0.00828 2.03029 R7 2.88416 -0.04976 0.00000 -0.04282 -0.04281 2.84135 R8 2.11842 -0.00982 0.00000 -0.00585 -0.00585 2.11256 R9 4.18939 -0.09302 0.00000 -0.00325 -0.00338 4.18601 R10 2.02201 0.02139 0.00000 0.00908 0.00908 2.03109 R11 2.11615 -0.01347 0.00000 -0.00584 -0.00584 2.11031 R12 2.11617 -0.01160 0.00000 -0.00623 -0.00623 2.10993 R13 2.11615 -0.01189 0.00000 -0.00580 -0.00580 2.11035 R14 2.87796 -0.04259 0.00000 -0.05448 -0.05503 2.82293 R15 2.11616 -0.01153 0.00000 -0.00889 -0.00889 2.10727 R16 2.11615 -0.01181 0.00000 -0.00745 -0.00745 2.10871 A1 1.91767 0.02371 0.00000 0.02168 0.02255 1.94022 A2 1.91065 0.01188 0.00000 0.02137 0.02052 1.93117 A3 1.92433 0.00010 0.00000 0.01264 0.01122 1.93554 A4 1.91765 0.02089 0.00000 0.04488 0.04365 1.96130 A5 1.95146 -0.02427 0.00000 -0.05079 -0.05070 1.90076 A6 1.90352 0.00973 0.00000 0.03217 0.03023 1.93375 A7 1.81536 -0.00484 0.00000 -0.02143 -0.02096 1.79439 A8 1.91767 0.00183 0.00000 0.02495 0.02333 1.94100 A9 1.95663 -0.00305 0.00000 -0.02932 -0.02887 1.92776 A10 1.91767 0.02041 0.00000 0.01966 0.01937 1.93704 A11 1.95965 -0.02440 0.00000 -0.01225 -0.01145 1.94820 A12 1.90353 0.01023 0.00000 0.03295 0.03214 1.93567 A13 1.79763 -0.00395 0.00000 -0.01966 -0.02008 1.77755 A14 1.91768 0.00170 0.00000 0.01066 0.00972 1.92740 A15 1.96526 -0.00358 0.00000 -0.03271 -0.03259 1.93267 A16 1.91766 0.02353 0.00000 0.02973 0.03000 1.94766 A17 1.92433 0.00031 0.00000 0.00881 0.00737 1.93171 A18 1.91069 0.01166 0.00000 0.02172 0.02078 1.93147 A19 1.96801 -0.01321 0.00000 -0.03646 -0.03696 1.93105 A20 1.97369 -0.01309 0.00000 -0.03080 -0.03073 1.94296 A21 1.79766 0.00850 0.00000 0.02063 0.02033 1.81799 A22 1.87565 0.00811 0.00000 0.01722 0.01601 1.89165 A23 1.92434 0.01476 0.00000 0.02091 0.02155 1.94588 A24 1.92436 -0.00462 0.00000 0.01000 0.01009 1.93445 A25 1.81535 0.00728 0.00000 -0.01093 -0.01132 1.80404 A26 1.95970 -0.01296 0.00000 -0.03124 -0.03070 1.92900 A27 1.96484 -0.01286 0.00000 -0.03508 -0.03517 1.92966 A28 1.92436 0.01515 0.00000 0.03603 0.03579 1.96015 A29 1.92433 -0.00399 0.00000 0.01726 0.01671 1.94105 A30 1.87561 0.00772 0.00000 0.02499 0.02340 1.89901 D1 3.14105 -0.01697 0.00000 -0.05121 -0.05222 3.08882 D2 1.13464 -0.00958 0.00000 -0.02258 -0.02208 1.11256 D3 -1.03920 0.00416 0.00000 0.02702 0.02807 -1.01114 D4 -1.02650 0.00572 0.00000 -0.00824 -0.00908 -1.03558 D5 -3.03291 0.01311 0.00000 0.02038 0.02107 -3.01184 D6 1.07643 0.02685 0.00000 0.06999 0.07121 1.14765 D7 0.00091 0.00022 0.00000 -0.02313 -0.02290 -0.02199 D8 2.10837 0.03009 0.00000 0.02868 0.02888 2.13725 D9 -2.10650 -0.02990 0.00000 -0.07176 -0.07178 -2.17827 D10 0.00096 -0.00003 0.00000 -0.01995 -0.02000 -0.01904 D11 -1.07371 0.02053 0.00000 0.03630 0.03611 -1.03761 D12 3.12897 0.00464 0.00000 0.01591 0.01582 -3.13840 D13 1.00942 0.01354 0.00000 0.03203 0.03167 1.04109 D14 3.14116 0.01074 0.00000 0.02111 0.02095 -3.12108 D15 1.06066 -0.00515 0.00000 0.00072 0.00066 1.06132 D16 -1.05890 0.00375 0.00000 0.01684 0.01651 -1.04239 D17 1.07021 0.01300 0.00000 0.01905 0.01952 1.08973 D18 -1.01029 -0.00289 0.00000 -0.00134 -0.00077 -1.01106 D19 -3.12984 0.00601 0.00000 0.01478 0.01508 -3.11476 D20 3.14108 0.01676 0.00000 0.00302 0.00318 -3.13892 D21 1.02541 -0.00594 0.00000 -0.04052 -0.04052 0.98489 D22 -1.15265 0.01025 0.00000 -0.01617 -0.01642 -1.16907 D23 3.01487 -0.01245 0.00000 -0.05971 -0.06012 2.95475 D24 1.03811 -0.00422 0.00000 -0.04266 -0.04311 0.99500 D25 -1.07755 -0.02693 0.00000 -0.08620 -0.08682 -1.16437 D26 -3.13004 -0.00466 0.00000 0.02026 0.01970 -3.11033 D27 -0.99754 -0.01402 0.00000 -0.00839 -0.00818 -1.00572 D28 1.07923 -0.02088 0.00000 0.00086 0.00059 1.07982 D29 -1.06813 0.00542 0.00000 0.02605 0.02554 -1.04259 D30 1.06437 -0.00394 0.00000 -0.00259 -0.00234 1.06203 D31 3.14114 -0.01079 0.00000 0.00666 0.00643 -3.13562 D32 0.99651 0.00333 0.00000 0.01107 0.01058 1.00709 D33 3.12901 -0.00603 0.00000 -0.01758 -0.01730 3.11171 D34 -1.07741 -0.01288 0.00000 -0.00833 -0.00853 -1.08594 D35 0.00052 -0.00012 0.00000 -0.01253 -0.01298 -0.01246 D36 2.10496 -0.00353 0.00000 -0.03741 -0.03800 2.06696 D37 -2.10998 0.01291 0.00000 0.02646 0.02671 -2.08327 D38 -2.10359 0.00338 0.00000 0.00837 0.00814 -2.09545 D39 0.00085 -0.00003 0.00000 -0.01651 -0.01688 -0.01603 D40 2.06910 0.01641 0.00000 0.04736 0.04782 2.11693 D41 2.11129 -0.01291 0.00000 -0.03204 -0.03245 2.07884 D42 -2.06745 -0.01633 0.00000 -0.05692 -0.05747 -2.12493 D43 0.00080 0.00012 0.00000 0.00695 0.00723 0.00803 Item Value Threshold Converged? Maximum Force 0.115954 0.000450 NO RMS Force 0.024166 0.000300 NO Maximum Displacement 0.123237 0.001800 NO RMS Displacement 0.036436 0.001200 NO Predicted change in Energy=-1.605617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605222 -1.047764 -0.312582 2 6 0 -0.108755 -1.102280 -0.359324 3 6 0 -0.950883 1.338855 -0.291683 4 6 0 -2.091465 0.359153 -0.291294 5 1 0 -2.046905 -1.609107 -1.171609 6 1 0 -2.777285 0.552412 -1.151167 7 1 0 -1.327187 2.391369 -0.272843 8 1 0 0.279398 -2.147197 -0.321546 9 6 0 0.212406 1.238082 1.590723 10 1 0 1.034438 1.993648 1.586335 11 1 0 -0.436229 1.428481 2.479624 12 6 0 0.750050 -0.155446 1.613993 13 1 0 1.864886 -0.179210 1.606024 14 1 0 0.384733 -0.714305 2.508087 15 1 0 0.265278 -0.579553 -1.220227 16 1 0 -0.312430 1.183823 -1.142301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498189 0.000000 3 C 2.474783 2.583195 0.000000 4 C 1.488725 2.464052 1.503577 0.000000 5 H 1.117192 2.161737 3.265887 2.156615 0.000000 6 H 2.153491 3.238221 2.166322 1.116727 2.281674 7 H 3.450583 3.701033 1.117920 2.171259 4.162882 8 H 2.181886 1.115321 3.696897 3.450174 2.534528 9 C 3.485891 3.063188 2.215140 3.101988 4.565244 10 H 4.452402 3.831090 2.810197 3.996040 5.484595 11 H 3.910849 3.817278 2.820114 3.400185 5.015249 12 C 3.170998 2.351174 2.959343 3.459644 4.206622 13 H 4.059197 2.934265 3.719458 4.420675 5.006193 14 H 3.468038 2.935319 3.719953 3.888497 4.500411 15 H 2.131153 1.074383 2.453881 2.701541 2.531509 16 H 2.709193 2.425037 1.074806 2.137582 3.287814 6 7 8 9 10 6 H 0.000000 7 H 2.501200 0.000000 8 H 4.161667 4.814777 0.000000 9 C 4.114166 2.678301 3.888622 0.000000 10 H 4.909207 3.031831 4.621331 1.116528 0.000000 11 H 4.408025 3.049104 4.598277 1.116747 1.811143 12 C 4.537540 3.789635 2.816895 1.493829 2.168006 13 H 5.448590 4.508586 3.178408 2.177072 2.326230 14 H 4.999308 4.506602 3.173500 2.164041 2.933387 15 H 3.247046 3.501409 1.807024 3.347840 3.884555 16 H 2.544458 1.801071 3.481321 2.783490 3.148861 11 12 13 14 15 11 H 0.000000 12 C 2.159953 0.000000 13 H 2.939894 1.115118 0.000000 14 H 2.294846 1.115879 1.814083 0.000000 15 H 4.267693 2.906488 3.272112 3.732661 0.000000 16 H 3.632289 3.243403 3.761895 4.173040 1.857233 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 -1.473055 0.675572 -0.503140 2 6 0 -0.527112 1.296582 0.478751 3 6 0 -0.322826 -1.278505 0.488378 4 6 0 -1.368074 -0.809340 -0.485319 5 1 0 -2.521806 1.003392 -0.301214 6 1 0 -2.357879 -1.271902 -0.254230 7 1 0 -0.250620 -2.394086 0.491534 8 1 0 -0.550301 2.411120 0.443973 9 6 0 1.714130 -0.692802 -0.155524 10 1 0 2.479169 -1.076749 0.561370 11 1 0 1.950143 -1.093840 -1.170704 12 6 0 1.677853 0.800522 -0.169379 13 1 0 2.405967 1.248282 0.546755 14 1 0 1.885506 1.200012 -1.190395 15 1 0 -0.716779 0.934648 1.472395 16 1 0 -0.528899 -0.913050 1.477915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6623903 2.8848667 2.0820351 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 137.1281526904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.004723 0.003811 -0.017699 Ang= 2.14 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) = 0.323096690648 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0154 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 0.022048946 0.138599833 -0.044710001 2 6 -0.027292713 -0.034761265 0.081000458 3 6 -0.043573916 0.013730146 0.083362683 4 6 0.103528260 -0.093290340 -0.045451860 5 1 -0.011784543 -0.017856374 0.031406900 6 1 -0.020476641 0.006023599 0.031357202 7 1 0.007841685 -0.005932444 0.008424243 8 1 0.002470438 0.009958735 0.009105064 9 6 -0.006596645 -0.039815897 -0.039023643 10 1 -0.012918731 -0.000101586 -0.017351090 11 1 -0.010098103 0.001941208 -0.019782450 12 6 -0.029914539 0.024031959 -0.035192109 13 1 -0.009748661 -0.008656248 -0.017450960 14 1 -0.006107378 -0.008783793 -0.019809570 15 1 0.017539332 0.018346908 -0.003177839 16 1 0.025083207 -0.003434439 -0.002707028 ------------------------------------------------------------------- Cartesian Forces: Max 0.138599833 RMS 0.039020131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093122389 RMS 0.021171087 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 --- -0.03622 -0.00779 0.00010 0.00784 0.01184 Eigenvalues --- 0.01396 0.01708 0.02246 0.03113 0.03192 Eigenvalues --- 0.03265 0.03542 0.03696 0.03764 0.03900 Eigenvalues --- 0.04442 0.04766 0.05098 0.05458 0.05563 Eigenvalues --- 0.06007 0.06626 0.06928 0.07026 0.08230 Eigenvalues --- 0.10110 0.16347 0.18426 0.27073 0.27995 Eigenvalues --- 0.29833 0.30957 0.31030 0.32181 0.32303 Eigenvalues --- 0.32438 0.33628 0.33913 0.37435 0.40716 Eigenvalues --- 0.40790 0.46560 Eigenvectors required to have negative eigenvalues: R5 R9 D25 D6 D24 1 -0.73287 -0.55999 0.11351 -0.10782 0.09940 R14 D3 D42 D40 D23 1 0.09693 -0.09318 0.09060 -0.08612 0.06718 RFO step: Lambda0=6.902330492D-02 Lambda=-1.32521126D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03989724 RMS(Int)= 0.00352263 Iteration 2 RMS(Cart)= 0.00473254 RMS(Int)= 0.00068468 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00068467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83117 -0.03983 0.00000 -0.05010 -0.04963 2.78154 R2 2.81328 -0.09312 0.00000 -0.04790 -0.04733 2.76595 R3 2.11119 -0.01052 0.00000 -0.00492 -0.00492 2.10627 R4 2.10765 -0.00816 0.00000 -0.00991 -0.00991 2.09775 R5 4.44307 -0.08384 0.00000 0.23172 0.23158 4.67465 R6 2.03029 0.01758 0.00000 0.00724 0.00724 2.03753 R7 2.84135 -0.04048 0.00000 -0.03895 -0.03898 2.80237 R8 2.11256 -0.00808 0.00000 -0.00452 -0.00452 2.10804 R9 4.18601 -0.08628 0.00000 -0.06365 -0.06378 4.12223 R10 2.03109 0.01754 0.00000 0.00839 0.00839 2.03948 R11 2.11031 -0.01053 0.00000 -0.00584 -0.00584 2.10447 R12 2.10993 -0.00951 0.00000 -0.00542 -0.00542 2.10451 R13 2.11035 -0.00955 0.00000 -0.00503 -0.00503 2.10532 R14 2.82293 -0.03511 0.00000 -0.05121 -0.05179 2.77113 R15 2.10727 -0.00944 0.00000 -0.00846 -0.00846 2.09880 R16 2.10871 -0.00947 0.00000 -0.00694 -0.00694 2.10177 A1 1.94022 0.02135 0.00000 0.02041 0.02141 1.96163 A2 1.93117 0.01019 0.00000 0.02359 0.02260 1.95377 A3 1.93554 0.00033 0.00000 0.01270 0.01109 1.94664 A4 1.96130 0.01811 0.00000 0.04296 0.04146 2.00276 A5 1.90076 -0.02165 0.00000 -0.05663 -0.05642 1.84434 A6 1.93375 0.00785 0.00000 0.03126 0.02891 1.96266 A7 1.79439 -0.00409 0.00000 -0.01663 -0.01605 1.77835 A8 1.94100 0.00129 0.00000 0.02317 0.02148 1.96248 A9 1.92776 -0.00341 0.00000 -0.03162 -0.03115 1.89660 A10 1.93704 0.01786 0.00000 0.01504 0.01480 1.95184 A11 1.94820 -0.02049 0.00000 -0.00634 -0.00541 1.94279 A12 1.93567 0.00818 0.00000 0.03208 0.03136 1.96702 A13 1.77755 -0.00407 0.00000 -0.01876 -0.01924 1.75831 A14 1.92740 0.00148 0.00000 0.00805 0.00717 1.93457 A15 1.93267 -0.00389 0.00000 -0.03456 -0.03455 1.89812 A16 1.94766 0.02074 0.00000 0.02859 0.02889 1.97655 A17 1.93171 0.00045 0.00000 0.00752 0.00597 1.93767 A18 1.93147 0.01008 0.00000 0.02419 0.02313 1.95461 A19 1.93105 -0.01327 0.00000 -0.03996 -0.04052 1.89054 A20 1.94296 -0.01280 0.00000 -0.03330 -0.03320 1.90976 A21 1.81799 0.00853 0.00000 0.02563 0.02523 1.84322 A22 1.89165 0.00692 0.00000 0.01541 0.01400 1.90565 A23 1.94588 0.01376 0.00000 0.01990 0.02059 1.96648 A24 1.93445 -0.00354 0.00000 0.01138 0.01158 1.94603 A25 1.80404 0.00682 0.00000 -0.01369 -0.01415 1.78989 A26 1.92900 -0.01213 0.00000 -0.03151 -0.03076 1.89824 A27 1.92966 -0.01303 0.00000 -0.03747 -0.03752 1.89214 A28 1.96015 0.01387 0.00000 0.03622 0.03574 1.99589 A29 1.94105 -0.00293 0.00000 0.01908 0.01842 1.95947 A30 1.89901 0.00650 0.00000 0.02347 0.02163 1.92064 D1 3.08882 -0.01680 0.00000 -0.05633 -0.05742 3.03140 D2 1.11256 -0.00890 0.00000 -0.02607 -0.02560 1.08696 D3 -1.01114 0.00458 0.00000 0.03063 0.03160 -0.97953 D4 -1.03558 0.00610 0.00000 -0.00858 -0.00940 -1.04498 D5 -3.01184 0.01400 0.00000 0.02168 0.02242 -2.98942 D6 1.14765 0.02749 0.00000 0.07838 0.07963 1.22727 D7 -0.02199 0.00008 0.00000 -0.02822 -0.02792 -0.04991 D8 2.13725 0.02832 0.00000 0.02905 0.02925 2.16649 D9 -2.17827 -0.02856 0.00000 -0.08232 -0.08228 -2.26056 D10 -0.01904 -0.00031 0.00000 -0.02505 -0.02511 -0.04415 D11 -1.03761 0.01848 0.00000 0.03597 0.03557 -1.00204 D12 -3.13840 0.00425 0.00000 0.01678 0.01655 -3.12185 D13 1.04109 0.01262 0.00000 0.03262 0.03210 1.07318 D14 -3.12108 0.00961 0.00000 0.02091 0.02067 -3.10041 D15 1.06132 -0.00462 0.00000 0.00172 0.00165 1.06296 D16 -1.04239 0.00375 0.00000 0.01756 0.01720 -1.02519 D17 1.08973 0.01194 0.00000 0.01777 0.01826 1.10799 D18 -1.01106 -0.00229 0.00000 -0.00142 -0.00076 -1.01182 D19 -3.11476 0.00608 0.00000 0.01442 0.01479 -3.09998 D20 -3.13892 0.01564 0.00000 -0.00283 -0.00270 3.14156 D21 0.98489 -0.00716 0.00000 -0.05067 -0.05079 0.93410 D22 -1.16907 0.00927 0.00000 -0.02058 -0.02073 -1.18980 D23 2.95475 -0.01353 0.00000 -0.06842 -0.06883 2.88592 D24 0.99500 -0.00467 0.00000 -0.04649 -0.04676 0.94824 D25 -1.16437 -0.02747 0.00000 -0.09433 -0.09485 -1.25922 D26 -3.11033 -0.00439 0.00000 0.02328 0.02263 -3.08771 D27 -1.00572 -0.01317 0.00000 -0.00650 -0.00620 -1.01192 D28 1.07982 -0.01887 0.00000 0.00517 0.00495 1.08477 D29 -1.04259 0.00487 0.00000 0.02737 0.02672 -1.01587 D30 1.06203 -0.00391 0.00000 -0.00241 -0.00210 1.05992 D31 -3.13562 -0.00962 0.00000 0.00927 0.00904 -3.12658 D32 1.00709 0.00271 0.00000 0.01166 0.01112 1.01821 D33 3.11171 -0.00607 0.00000 -0.01812 -0.01771 3.09400 D34 -1.08594 -0.01178 0.00000 -0.00645 -0.00656 -1.09250 D35 -0.01246 -0.00063 0.00000 -0.01437 -0.01494 -0.02740 D36 2.06696 -0.00403 0.00000 -0.04202 -0.04277 2.02420 D37 -2.08327 0.01221 0.00000 0.02832 0.02854 -2.05473 D38 -2.09545 0.00307 0.00000 0.00779 0.00753 -2.08792 D39 -0.01603 -0.00033 0.00000 -0.01985 -0.02029 -0.03632 D40 2.11693 0.01591 0.00000 0.05049 0.05101 2.16794 D41 2.07884 -0.01263 0.00000 -0.03309 -0.03353 2.04531 D42 -2.12493 -0.01603 0.00000 -0.06073 -0.06135 -2.18628 D43 0.00803 0.00021 0.00000 0.00961 0.00995 0.01798 Item Value Threshold Converged? Maximum Force 0.093122 0.000450 NO RMS Force 0.021171 0.000300 NO Maximum Displacement 0.127639 0.001800 NO RMS Displacement 0.042032 0.001200 NO Predicted change in Energy=-1.896666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588697 -1.038123 -0.330743 2 6 0 -0.123936 -1.146777 -0.426868 3 6 0 -0.929297 1.331926 -0.275436 4 6 0 -2.042796 0.352543 -0.283858 5 1 0 -2.102597 -1.609300 -1.138193 6 1 0 -2.775477 0.561119 -1.096178 7 1 0 -1.301480 2.382923 -0.239536 8 1 0 0.271068 -2.181663 -0.354348 9 6 0 0.197306 1.235544 1.590024 10 1 0 0.981709 2.025731 1.566456 11 1 0 -0.488442 1.425834 2.447184 12 6 0 0.759683 -0.117761 1.641858 13 1 0 1.869355 -0.154047 1.613071 14 1 0 0.381735 -0.698198 2.512060 15 1 0 0.273805 -0.612890 -1.274987 16 1 0 -0.247109 1.194100 -1.100298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471927 0.000000 3 C 2.460691 2.610653 0.000000 4 C 1.463679 2.439352 1.482951 0.000000 5 H 1.114590 2.152907 3.282041 2.140629 0.000000 6 H 2.133521 3.224214 2.162439 1.113637 2.272719 7 H 3.434293 3.725652 1.115528 2.161933 4.169797 8 H 2.183338 1.110079 3.713814 3.432366 2.564429 9 C 3.471126 3.137914 2.181391 3.051096 4.563536 10 H 4.426460 3.906481 2.743333 3.920568 5.481014 11 H 3.872793 3.874451 2.759680 3.320627 4.967138 12 C 3.202048 2.473719 2.937732 3.432705 4.259814 13 H 4.064250 3.019946 3.688771 4.377203 5.046149 14 H 3.475583 3.015663 3.689220 3.847020 4.508476 15 H 2.131041 1.078212 2.495770 2.698340 2.580471 16 H 2.715676 2.438932 1.079246 2.144594 3.362042 6 7 8 9 10 6 H 0.000000 7 H 2.495089 0.000000 8 H 4.165885 4.829237 0.000000 9 C 4.063000 2.628712 3.932344 0.000000 10 H 4.832303 2.932941 4.679387 1.113660 0.000000 11 H 4.305075 2.965723 4.630278 1.114085 1.815738 12 C 4.522729 3.747194 2.912606 1.466421 2.156279 13 H 5.424570 4.463470 3.245995 2.174222 2.354043 14 H 4.957141 4.460695 3.229428 2.150238 2.945153 15 H 3.272367 3.539573 1.818965 3.410403 3.941731 16 H 2.606401 1.807182 3.495816 2.727096 3.051750 11 12 13 14 15 11 H 0.000000 12 C 2.142208 0.000000 13 H 2.958206 1.110639 0.000000 14 H 2.296286 1.112206 1.821345 0.000000 15 H 4.311841 2.998202 3.331245 3.789545 0.000000 16 H 3.563225 3.202192 3.695848 4.126180 1.888672 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 -1.498149 0.593906 -0.505111 2 6 0 -0.663178 1.303436 0.477721 3 6 0 -0.246986 -1.273767 0.495585 4 6 0 -1.292438 -0.854798 -0.469112 5 1 0 -2.576450 0.856682 -0.402511 6 1 0 -2.254014 -1.390749 -0.300841 7 1 0 -0.109760 -2.380791 0.503809 8 1 0 -0.705395 2.410659 0.410264 9 6 0 1.732958 -0.623347 -0.148809 10 1 0 2.482463 -1.010752 0.578102 11 1 0 1.950564 -1.042874 -1.157684 12 6 0 1.677342 0.841755 -0.176575 13 1 0 2.355726 1.339688 0.548253 14 1 0 1.843879 1.250588 -1.197419 15 1 0 -0.817294 0.946161 1.483277 16 1 0 -0.427017 -0.901724 1.492553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777312 2.8787354 2.0836433 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 137.3189338440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999715 0.005771 0.002815 -0.023000 Ang= 2.74 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) = 0.303766698178 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0145 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 0.021711356 0.115363486 -0.044532787 2 6 -0.024591893 -0.031557642 0.067131008 3 6 -0.038207145 0.014095245 0.073080750 4 6 0.087176929 -0.075616019 -0.046061186 5 1 -0.010668047 -0.018988567 0.031233507 6 1 -0.020267131 0.007364041 0.031039534 7 1 0.006474392 -0.004764122 0.006747116 8 1 0.002053701 0.008035964 0.007390737 9 6 -0.004498158 -0.032740586 -0.033059640 10 1 -0.011106751 -0.000089901 -0.016598247 11 1 -0.009994033 0.002002365 -0.018048918 12 6 -0.024342008 0.021292288 -0.025266164 13 1 -0.008186263 -0.008138360 -0.017072215 14 1 -0.005622124 -0.009807054 -0.018357367 15 1 0.016871373 0.017549951 0.001024078 16 1 0.023195803 -0.004001090 0.001349794 ------------------------------------------------------------------- Cartesian Forces: Max 0.115363486 RMS 0.033590012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076290636 RMS 0.018026596 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 --- -0.05842 -0.00461 0.00010 0.00782 0.01180 Eigenvalues --- 0.01396 0.01782 0.02242 0.03152 0.03190 Eigenvalues --- 0.03259 0.03561 0.03685 0.03764 0.03896 Eigenvalues --- 0.04474 0.04776 0.05090 0.05417 0.05613 Eigenvalues --- 0.05988 0.06689 0.06921 0.07006 0.08197 Eigenvalues --- 0.10065 0.16301 0.18579 0.27001 0.27974 Eigenvalues --- 0.29826 0.30957 0.31030 0.32166 0.32302 Eigenvalues --- 0.32435 0.33623 0.33912 0.37426 0.40714 Eigenvalues --- 0.40792 0.46521 Eigenvectors required to have negative eigenvalues: R5 R9 D25 D6 D24 1 0.77036 0.45867 -0.13198 0.12816 -0.11019 D3 D42 R14 D40 D23 1 0.10654 -0.10201 -0.09963 0.09401 -0.08805 RFO step: Lambda0=4.102472894D-02 Lambda=-1.15749751D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04859680 RMS(Int)= 0.00141835 Iteration 2 RMS(Cart)= 0.00140950 RMS(Int)= 0.00066336 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00066336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78154 -0.03158 0.00000 -0.04516 -0.04466 2.73688 R2 2.76595 -0.07061 0.00000 -0.02547 -0.02496 2.74099 R3 2.10627 -0.00798 0.00000 -0.00470 -0.00470 2.10157 R4 2.09775 -0.00628 0.00000 -0.00776 -0.00776 2.08998 R5 4.67465 -0.07044 0.00000 0.20212 0.20199 4.87664 R6 2.03753 0.01411 0.00000 0.00665 0.00665 2.04417 R7 2.80237 -0.03297 0.00000 -0.03428 -0.03436 2.76801 R8 2.10804 -0.00643 0.00000 -0.00229 -0.00229 2.10575 R9 4.12223 -0.07629 0.00000 -0.15039 -0.15050 3.97173 R10 2.03948 0.01414 0.00000 0.00854 0.00854 2.04802 R11 2.10447 -0.00793 0.00000 -0.00544 -0.00544 2.09902 R12 2.10451 -0.00754 0.00000 -0.00402 -0.00402 2.10049 R13 2.10532 -0.00739 0.00000 -0.00371 -0.00371 2.10160 R14 2.77113 -0.02873 0.00000 -0.04278 -0.04331 2.72783 R15 2.09880 -0.00747 0.00000 -0.00750 -0.00750 2.09130 R16 2.10177 -0.00733 0.00000 -0.00603 -0.00603 2.09574 A1 1.96163 0.01845 0.00000 0.01708 0.01819 1.97982 A2 1.95377 0.00877 0.00000 0.02514 0.02418 1.97796 A3 1.94664 0.00046 0.00000 0.00963 0.00805 1.95468 A4 2.00276 0.01500 0.00000 0.03674 0.03523 2.03799 A5 1.84434 -0.01913 0.00000 -0.06058 -0.06028 1.78406 A6 1.96266 0.00667 0.00000 0.02949 0.02704 1.98970 A7 1.77835 -0.00317 0.00000 -0.00716 -0.00657 1.77178 A8 1.96248 0.00092 0.00000 0.01828 0.01683 1.97931 A9 1.89660 -0.00428 0.00000 -0.03257 -0.03212 1.86449 A10 1.95184 0.01515 0.00000 0.00822 0.00809 1.95993 A11 1.94279 -0.01656 0.00000 0.00185 0.00275 1.94554 A12 1.96702 0.00670 0.00000 0.02799 0.02754 1.99456 A13 1.75831 -0.00427 0.00000 -0.01605 -0.01650 1.74181 A14 1.93457 0.00144 0.00000 0.00283 0.00224 1.93681 A15 1.89812 -0.00443 0.00000 -0.03108 -0.03123 1.86688 A16 1.97655 0.01754 0.00000 0.02530 0.02566 2.00221 A17 1.93767 0.00062 0.00000 0.00399 0.00255 1.94022 A18 1.95461 0.00862 0.00000 0.02514 0.02414 1.97874 A19 1.89054 -0.01319 0.00000 -0.03905 -0.03959 1.85095 A20 1.90976 -0.01240 0.00000 -0.03223 -0.03209 1.87767 A21 1.84322 0.00823 0.00000 0.03088 0.03040 1.87362 A22 1.90565 0.00570 0.00000 0.01115 0.00987 1.91553 A23 1.96648 0.01252 0.00000 0.01572 0.01641 1.98289 A24 1.94603 -0.00216 0.00000 0.01030 0.01060 1.95663 A25 1.78989 0.00609 0.00000 -0.01689 -0.01738 1.77251 A26 1.89824 -0.01131 0.00000 -0.02740 -0.02652 1.87172 A27 1.89214 -0.01302 0.00000 -0.03643 -0.03645 1.85569 A28 1.99589 0.01233 0.00000 0.03292 0.03226 2.02815 A29 1.95947 -0.00162 0.00000 0.01885 0.01816 1.97763 A30 1.92064 0.00529 0.00000 0.01970 0.01799 1.93864 D1 3.03140 -0.01606 0.00000 -0.05666 -0.05765 2.97375 D2 1.08696 -0.00790 0.00000 -0.02910 -0.02881 1.05815 D3 -0.97953 0.00556 0.00000 0.03197 0.03272 -0.94681 D4 -1.04498 0.00652 0.00000 -0.00957 -0.01020 -1.05518 D5 -2.98942 0.01468 0.00000 0.01798 0.01864 -2.97078 D6 1.22727 0.02814 0.00000 0.07905 0.08017 1.30745 D7 -0.04991 -0.00012 0.00000 -0.03379 -0.03346 -0.08337 D8 2.16649 0.02618 0.00000 0.02390 0.02403 2.19052 D9 -2.26056 -0.02701 0.00000 -0.08900 -0.08886 -2.34942 D10 -0.04415 -0.00071 0.00000 -0.03131 -0.03138 -0.07553 D11 -1.00204 0.01571 0.00000 0.03228 0.03158 -0.97045 D12 -3.12185 0.00350 0.00000 0.01611 0.01564 -3.10621 D13 1.07318 0.01121 0.00000 0.02934 0.02867 1.10185 D14 -3.10041 0.00819 0.00000 0.01916 0.01884 -3.08157 D15 1.06296 -0.00401 0.00000 0.00299 0.00290 1.06586 D16 -1.02519 0.00370 0.00000 0.01622 0.01592 -1.00927 D17 1.10799 0.01056 0.00000 0.01584 0.01629 1.12428 D18 -1.01182 -0.00164 0.00000 -0.00033 0.00035 -1.01147 D19 -3.09998 0.00607 0.00000 0.01290 0.01337 -3.08660 D20 3.14156 0.01403 0.00000 -0.01051 -0.01043 3.13113 D21 0.93410 -0.00837 0.00000 -0.05763 -0.05789 0.87622 D22 -1.18980 0.00787 0.00000 -0.02430 -0.02433 -1.21414 D23 2.88592 -0.01453 0.00000 -0.07142 -0.07179 2.81413 D24 0.94824 -0.00537 0.00000 -0.04312 -0.04310 0.90514 D25 -1.25922 -0.02777 0.00000 -0.09023 -0.09056 -1.34978 D26 -3.08771 -0.00385 0.00000 0.02569 0.02502 -3.06269 D27 -1.01192 -0.01181 0.00000 -0.00222 -0.00191 -1.01383 D28 1.08477 -0.01622 0.00000 0.01057 0.01041 1.09518 D29 -1.01587 0.00421 0.00000 0.02718 0.02650 -0.98936 D30 1.05992 -0.00376 0.00000 -0.00074 -0.00043 1.05949 D31 -3.12658 -0.00816 0.00000 0.01205 0.01190 -3.11468 D32 1.01821 0.00210 0.00000 0.01087 0.01037 1.02858 D33 3.09400 -0.00586 0.00000 -0.01704 -0.01656 3.07744 D34 -1.09250 -0.01027 0.00000 -0.00425 -0.00423 -1.09673 D35 -0.02740 -0.00105 0.00000 -0.01584 -0.01648 -0.04389 D36 2.02420 -0.00480 0.00000 -0.04329 -0.04410 1.98010 D37 -2.05473 0.01148 0.00000 0.02788 0.02801 -2.02672 D38 -2.08792 0.00305 0.00000 0.00373 0.00343 -2.08449 D39 -0.03632 -0.00071 0.00000 -0.02372 -0.02419 -0.06051 D40 2.16794 0.01558 0.00000 0.04745 0.04792 2.21585 D41 2.04531 -0.01212 0.00000 -0.03041 -0.03080 2.01451 D42 -2.18628 -0.01588 0.00000 -0.05787 -0.05842 -2.24470 D43 0.01798 0.00041 0.00000 0.01331 0.01369 0.03167 Item Value Threshold Converged? Maximum Force 0.076291 0.000450 NO RMS Force 0.018027 0.000300 NO Maximum Displacement 0.140801 0.001800 NO RMS Displacement 0.048954 0.001200 NO Predicted change in Energy=-2.354376D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567969 -1.035274 -0.344460 2 6 0 -0.135916 -1.193818 -0.491563 3 6 0 -0.895515 1.323345 -0.239697 4 6 0 -1.990010 0.350260 -0.266745 5 1 0 -2.153989 -1.607622 -1.096636 6 1 0 -2.762956 0.577571 -1.031378 7 1 0 -1.264685 2.373584 -0.190615 8 1 0 0.264459 -2.219961 -0.392055 9 6 0 0.169184 1.233519 1.570191 10 1 0 0.915893 2.055835 1.528639 11 1 0 -0.552932 1.422877 2.394512 12 6 0 0.760422 -0.080480 1.657061 13 1 0 1.865358 -0.123114 1.612173 14 1 0 0.372246 -0.681201 2.504630 15 1 0 0.283841 -0.647792 -1.325707 16 1 0 -0.172600 1.203233 -1.038140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448293 0.000000 3 C 2.454842 2.641313 0.000000 4 C 1.450469 2.423301 1.464768 0.000000 5 H 1.112102 2.147083 3.302827 2.132817 0.000000 6 H 2.121584 3.214119 2.161082 1.110756 2.269398 7 H 3.425779 3.753805 1.114315 2.150752 4.178725 8 H 2.182554 1.105970 3.731456 3.421164 2.592351 9 C 3.439623 3.199356 2.101748 2.969276 4.536649 10 H 4.385548 3.968345 2.635290 3.817940 5.453180 11 H 3.817692 3.917962 2.658257 3.209049 4.892385 12 C 3.215450 2.580605 2.882801 3.383998 4.290548 13 H 4.055637 3.094707 3.625477 4.314891 5.069178 14 H 3.465129 3.081911 3.627224 3.784797 4.495469 15 H 2.131241 1.081728 2.540803 2.699612 2.629973 16 H 2.727483 2.458851 1.083764 2.150720 3.439511 6 7 8 9 10 6 H 0.000000 7 H 2.485430 0.000000 8 H 4.171350 4.845566 0.000000 9 C 3.974402 2.540898 3.973161 0.000000 10 H 4.719416 2.794946 4.732427 1.111533 0.000000 11 H 4.163589 2.844876 4.658685 1.112121 1.818742 12 C 4.480505 3.679320 3.003703 1.443504 2.145812 13 H 5.375930 4.390981 3.313092 2.172377 2.378293 14 H 4.890537 4.390399 3.281795 2.140225 2.956261 15 H 3.297137 3.579816 1.828605 3.455243 3.982008 16 H 2.664854 1.811262 3.510941 2.630803 2.915494 11 12 13 14 15 11 H 0.000000 12 C 2.128102 0.000000 13 H 2.974940 1.106669 0.000000 14 H 2.301136 1.109017 1.826835 0.000000 15 H 4.339112 3.073415 3.377518 3.831503 0.000000 16 H 3.460636 3.127708 3.596753 4.049589 1.928038 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 -1.525327 0.496189 -0.503931 2 6 0 -0.814437 1.294025 0.473641 3 6 0 -0.132356 -1.257551 0.501193 4 6 0 -1.194437 -0.914907 -0.447556 5 1 0 -2.624219 0.666935 -0.496624 6 1 0 -2.107438 -1.536576 -0.330354 7 1 0 0.081602 -2.350980 0.519478 8 1 0 -0.897244 2.392498 0.375310 9 6 0 1.734952 -0.538411 -0.141725 10 1 0 2.479167 -0.916373 0.592301 11 1 0 1.937737 -0.978158 -1.142881 12 6 0 1.648788 0.901766 -0.188308 13 1 0 2.275521 1.452580 0.538692 14 1 0 1.766556 1.315607 -1.210456 15 1 0 -0.924751 0.944162 1.491268 16 1 0 -0.290028 -0.876362 1.503380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7090947 2.9052465 2.1031829 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 137.7439792727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 0.007007 0.001318 -0.029942 Ang= 3.53 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) = 0.280253546366 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0133 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 0.019047172 0.098044323 -0.043573198 2 6 -0.021758726 -0.029016212 0.053246141 3 6 -0.032366203 0.014634216 0.063081802 4 6 0.072672776 -0.063519150 -0.046376801 5 1 -0.009505073 -0.019641982 0.031104863 6 1 -0.019586918 0.008138173 0.030652936 7 1 0.005071224 -0.003552620 0.004783330 8 1 0.001573271 0.006176522 0.005556294 9 6 -0.003819970 -0.024136700 -0.027531243 10 1 -0.009028748 -0.000015335 -0.015281813 11 1 -0.009452088 0.001822747 -0.015877981 12 6 -0.018211999 0.017156132 -0.015302230 13 1 -0.006613721 -0.007681562 -0.016524437 14 1 -0.005007200 -0.010511953 -0.016871960 15 1 0.016260501 0.016854944 0.004828559 16 1 0.020725704 -0.004751546 0.004085738 ------------------------------------------------------------------- Cartesian Forces: Max 0.098044323 RMS 0.029015148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065374458 RMS 0.015175627 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 --- -0.06579 -0.00147 0.00014 0.00779 0.01171 Eigenvalues --- 0.01395 0.01771 0.02235 0.03141 0.03180 Eigenvalues --- 0.03248 0.03558 0.03670 0.03761 0.03891 Eigenvalues --- 0.04477 0.04799 0.05081 0.05330 0.05818 Eigenvalues --- 0.05967 0.06694 0.06942 0.06977 0.08145 Eigenvalues --- 0.09995 0.16227 0.18468 0.26997 0.27944 Eigenvalues --- 0.29817 0.30956 0.31029 0.32143 0.32300 Eigenvalues --- 0.32431 0.33615 0.33911 0.37420 0.40710 Eigenvalues --- 0.40783 0.46403 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 0.78216 0.41499 0.14518 -0.14102 0.11711 D24 D42 D23 D40 R14 1 -0.11164 -0.10720 -0.10181 0.09666 -0.09329 RFO step: Lambda0=2.379951902D-02 Lambda=-9.88811716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.05150954 RMS(Int)= 0.00134185 Iteration 2 RMS(Cart)= 0.00136606 RMS(Int)= 0.00060814 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00060814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73688 -0.02369 0.00000 -0.03567 -0.03524 2.70164 R2 2.74099 -0.05459 0.00000 -0.02164 -0.02124 2.71975 R3 2.10157 -0.00592 0.00000 -0.00381 -0.00381 2.09776 R4 2.08998 -0.00466 0.00000 -0.00607 -0.00607 2.08391 R5 4.87664 -0.05727 0.00000 0.17694 0.17683 5.05347 R6 2.04417 0.01109 0.00000 0.00587 0.00587 2.05004 R7 2.76801 -0.02546 0.00000 -0.02452 -0.02461 2.74340 R8 2.10575 -0.00482 0.00000 -0.00030 -0.00030 2.10545 R9 3.97173 -0.06537 0.00000 -0.19692 -0.19701 3.77472 R10 2.04802 0.01134 0.00000 0.00906 0.00906 2.05708 R11 2.09902 -0.00581 0.00000 -0.00436 -0.00436 2.09467 R12 2.10049 -0.00551 0.00000 -0.00192 -0.00192 2.09857 R13 2.10160 -0.00532 0.00000 -0.00185 -0.00185 2.09976 R14 2.72783 -0.02083 0.00000 -0.02599 -0.02642 2.70141 R15 2.09130 -0.00564 0.00000 -0.00665 -0.00665 2.08465 R16 2.09574 -0.00545 0.00000 -0.00528 -0.00528 2.09046 A1 1.97982 0.01569 0.00000 0.01702 0.01807 1.99789 A2 1.97796 0.00767 0.00000 0.02400 0.02305 2.00100 A3 1.95468 0.00024 0.00000 0.00819 0.00663 1.96131 A4 2.03799 0.01196 0.00000 0.03006 0.02868 2.06667 A5 1.78406 -0.01636 0.00000 -0.05836 -0.05806 1.72599 A6 1.98970 0.00555 0.00000 0.02654 0.02414 2.01383 A7 1.77178 -0.00245 0.00000 -0.00049 0.00002 1.77180 A8 1.97931 0.00069 0.00000 0.01505 0.01382 1.99312 A9 1.86449 -0.00512 0.00000 -0.03624 -0.03580 1.82868 A10 1.95993 0.01256 0.00000 0.00353 0.00344 1.96337 A11 1.94554 -0.01285 0.00000 0.00556 0.00640 1.95194 A12 1.99456 0.00517 0.00000 0.01942 0.01915 2.01371 A13 1.74181 -0.00429 0.00000 -0.01245 -0.01278 1.72903 A14 1.93681 0.00137 0.00000 -0.00151 -0.00172 1.93509 A15 1.86688 -0.00441 0.00000 -0.02001 -0.02030 1.84658 A16 2.00221 0.01448 0.00000 0.02350 0.02390 2.02611 A17 1.94022 0.00078 0.00000 0.00553 0.00425 1.94447 A18 1.97874 0.00721 0.00000 0.02126 0.02018 1.99892 A19 1.85095 -0.01237 0.00000 -0.03241 -0.03280 1.81815 A20 1.87767 -0.01137 0.00000 -0.02741 -0.02722 1.85046 A21 1.87362 0.00722 0.00000 0.03308 0.03253 1.90615 A22 1.91553 0.00436 0.00000 0.00633 0.00548 1.92101 A23 1.98289 0.01110 0.00000 0.00973 0.01027 1.99316 A24 1.95663 -0.00091 0.00000 0.00665 0.00701 1.96365 A25 1.77251 0.00489 0.00000 -0.02185 -0.02233 1.75018 A26 1.87172 -0.01019 0.00000 -0.02150 -0.02059 1.85113 A27 1.85569 -0.01250 0.00000 -0.03329 -0.03326 1.82243 A28 2.02815 0.01071 0.00000 0.02830 0.02750 2.05564 A29 1.97763 -0.00045 0.00000 0.01642 0.01569 1.99332 A30 1.93864 0.00407 0.00000 0.01788 0.01651 1.95514 D1 2.97375 -0.01454 0.00000 -0.05207 -0.05293 2.92082 D2 1.05815 -0.00650 0.00000 -0.02804 -0.02794 1.03021 D3 -0.94681 0.00675 0.00000 0.03747 0.03800 -0.90882 D4 -1.05518 0.00705 0.00000 -0.00313 -0.00354 -1.05871 D5 -2.97078 0.01509 0.00000 0.02090 0.02146 -2.94932 D6 1.30745 0.02834 0.00000 0.08641 0.08739 1.39484 D7 -0.08337 -0.00014 0.00000 -0.03742 -0.03708 -0.12045 D8 2.19052 0.02382 0.00000 0.01902 0.01925 2.20977 D9 -2.34942 -0.02507 0.00000 -0.09364 -0.09351 -2.44293 D10 -0.07553 -0.00111 0.00000 -0.03720 -0.03718 -0.11271 D11 -0.97045 0.01283 0.00000 0.03521 0.03428 -0.93618 D12 -3.10621 0.00272 0.00000 0.02338 0.02270 -3.08351 D13 1.10185 0.00959 0.00000 0.03064 0.02992 1.13177 D14 -3.08157 0.00676 0.00000 0.02416 0.02381 -3.05776 D15 1.06586 -0.00335 0.00000 0.01233 0.01223 1.07810 D16 -1.00927 0.00352 0.00000 0.01959 0.01945 -0.98981 D17 1.12428 0.00916 0.00000 0.02206 0.02244 1.14672 D18 -1.01147 -0.00095 0.00000 0.01023 0.01086 -1.00061 D19 -3.08660 0.00592 0.00000 0.01749 0.01808 -3.06852 D20 3.13113 0.01184 0.00000 -0.01473 -0.01466 3.11647 D21 0.87622 -0.00962 0.00000 -0.06475 -0.06503 0.81118 D22 -1.21414 0.00626 0.00000 -0.02466 -0.02457 -1.23871 D23 2.81413 -0.01520 0.00000 -0.07469 -0.07494 2.73919 D24 0.90514 -0.00564 0.00000 -0.03253 -0.03231 0.87283 D25 -1.34978 -0.02710 0.00000 -0.08255 -0.08268 -1.43246 D26 -3.06269 -0.00346 0.00000 0.03089 0.03039 -3.03230 D27 -1.01383 -0.01023 0.00000 0.00843 0.00869 -1.00514 D28 1.09518 -0.01359 0.00000 0.01955 0.01953 1.11471 D29 -0.98936 0.00336 0.00000 0.03049 0.03000 -0.95937 D30 1.05949 -0.00342 0.00000 0.00803 0.00830 1.06779 D31 -3.11468 -0.00677 0.00000 0.01914 0.01914 -3.09554 D32 1.02858 0.00156 0.00000 0.01683 0.01642 1.04501 D33 3.07744 -0.00521 0.00000 -0.00563 -0.00527 3.07217 D34 -1.09673 -0.00857 0.00000 0.00548 0.00557 -1.09117 D35 -0.04389 -0.00131 0.00000 -0.02395 -0.02454 -0.06843 D36 1.98010 -0.00546 0.00000 -0.05085 -0.05161 1.92848 D37 -2.02672 0.01069 0.00000 0.02027 0.02033 -2.00640 D38 -2.08449 0.00290 0.00000 -0.01105 -0.01132 -2.09581 D39 -0.06051 -0.00125 0.00000 -0.03795 -0.03839 -0.09890 D40 2.21585 0.01490 0.00000 0.03318 0.03355 2.24941 D41 2.01451 -0.01118 0.00000 -0.03292 -0.03320 1.98130 D42 -2.24470 -0.01533 0.00000 -0.05982 -0.06027 -2.30497 D43 0.03167 0.00081 0.00000 0.01130 0.01167 0.04334 Item Value Threshold Converged? Maximum Force 0.065374 0.000450 NO RMS Force 0.015176 0.000300 NO Maximum Displacement 0.141689 0.001800 NO RMS Displacement 0.051756 0.001200 NO Predicted change in Energy=-2.379347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548325 -1.032581 -0.354921 2 6 0 -0.147395 -1.240360 -0.550145 3 6 0 -0.853968 1.314548 -0.195481 4 6 0 -1.936868 0.349064 -0.247808 5 1 0 -2.201903 -1.602853 -1.047680 6 1 0 -2.742540 0.599713 -0.966646 7 1 0 -1.221629 2.364764 -0.138787 8 1 0 0.253471 -2.260626 -0.429991 9 6 0 0.131828 1.232064 1.539852 10 1 0 0.841134 2.085112 1.490431 11 1 0 -0.626226 1.411992 2.332077 12 6 0 0.760091 -0.046013 1.663731 13 1 0 1.860828 -0.085911 1.602723 14 1 0 0.367817 -0.665967 2.491688 15 1 0 0.296136 -0.681746 -1.367515 16 1 0 -0.097621 1.209761 -0.971319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429647 0.000000 3 C 2.452869 2.674431 0.000000 4 C 1.439230 2.412445 1.451747 0.000000 5 H 1.110084 2.144748 3.324815 2.126033 0.000000 6 H 2.112993 3.208445 2.161571 1.108450 2.269394 7 H 3.419854 3.784192 1.114156 2.141611 4.186765 8 H 2.181789 1.102758 3.750105 3.411929 2.615925 9 C 3.397308 3.249452 1.997493 2.873138 4.492034 10 H 4.339913 4.024910 2.511860 3.708454 5.413239 11 H 3.747821 3.946068 2.539668 3.082759 4.795289 12 C 3.221344 2.674181 2.813002 3.329212 4.306844 13 H 4.043622 3.162365 3.544706 4.246900 5.082472 14 H 3.450970 3.138172 3.554726 3.721115 4.473068 15 H 2.133183 1.084833 2.584878 2.702337 2.681591 16 H 2.740910 2.486555 1.088561 2.155712 3.513492 6 7 8 9 10 6 H 0.000000 7 H 2.472635 0.000000 8 H 4.176796 4.863636 0.000000 9 C 3.865798 2.435710 4.011729 0.000000 10 H 4.591988 2.643397 4.787359 1.110517 0.000000 11 H 4.002519 2.714305 4.678783 1.111144 1.820606 12 C 4.427671 3.603905 3.089474 1.429525 2.139694 13 H 5.316271 4.305834 3.383033 2.174960 2.401192 14 H 4.820409 4.316372 3.330499 2.136400 2.965633 15 H 3.322106 3.618647 1.836745 3.484602 4.015019 16 H 2.714365 1.813983 3.529857 2.521731 2.776277 11 12 13 14 15 11 H 0.000000 12 C 2.119986 0.000000 13 H 2.993511 1.103148 0.000000 14 H 2.309007 1.106226 1.831886 0.000000 15 H 4.349882 3.131751 3.409632 3.859901 0.000000 16 H 3.351529 3.042388 3.484248 3.965780 1.972262 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 -1.548319 0.389126 -0.500599 2 6 0 -0.967024 1.267079 0.466450 3 6 0 -0.002109 -1.226897 0.506512 4 6 0 -1.088459 -0.972409 -0.422276 5 1 0 -2.653180 0.457882 -0.583322 6 1 0 -1.936404 -1.682028 -0.344221 7 1 0 0.288761 -2.301954 0.537971 8 1 0 -1.103914 2.353728 0.337878 9 6 0 1.722938 -0.452819 -0.137691 10 1 0 2.474381 -0.816226 0.594782 11 1 0 1.910368 -0.908054 -1.133819 12 6 0 1.605807 0.970546 -0.199772 13 1 0 2.180545 1.566028 0.529620 14 1 0 1.675387 1.387266 -1.222141 15 1 0 -1.026872 0.930094 1.495878 16 1 0 -0.146072 -0.834491 1.511627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7635773 2.9407988 2.1303960 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 138.2810391470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999441 0.007425 0.000351 -0.032584 Ang= 3.83 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) = 0.256637286542 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0122 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 0.014398926 0.083716549 -0.042110560 2 6 -0.016410597 -0.025655296 0.043469180 3 6 -0.022988136 0.015560466 0.058690173 4 6 0.058654843 -0.054407911 -0.046140144 5 1 -0.008064448 -0.019617457 0.030459911 6 1 -0.018429892 0.008291466 0.029807374 7 1 0.003369459 -0.002325894 0.002320883 8 1 0.000986224 0.004459373 0.003719211 9 6 -0.006684733 -0.015544666 -0.027240914 10 1 -0.006413909 0.000042765 -0.012854831 11 1 -0.008087903 0.001488819 -0.012838067 12 6 -0.013558020 0.011303373 -0.009006346 13 1 -0.005168133 -0.006938864 -0.015344220 14 1 -0.004127900 -0.010593256 -0.015118071 15 1 0.015258479 0.015504377 0.007501778 16 1 0.017265740 -0.005283843 0.004684643 ------------------------------------------------------------------- Cartesian Forces: Max 0.083716549 RMS 0.025284923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057686366 RMS 0.012788331 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 --- -0.05898 -0.00684 0.00016 0.00775 0.01151 Eigenvalues --- 0.01393 0.01668 0.02226 0.03097 0.03167 Eigenvalues --- 0.03235 0.03536 0.03652 0.03736 0.03887 Eigenvalues --- 0.04452 0.04777 0.05066 0.05206 0.05903 Eigenvalues --- 0.06155 0.06646 0.06933 0.06964 0.08076 Eigenvalues --- 0.09906 0.16125 0.18197 0.27049 0.27907 Eigenvalues --- 0.29801 0.30956 0.31029 0.32111 0.32298 Eigenvalues --- 0.32429 0.33605 0.33911 0.37421 0.40707 Eigenvalues --- 0.40769 0.46269 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D25 D3 1 0.77082 0.46910 0.14315 -0.12883 0.12054 D24 D42 D23 D40 R14 1 -0.10500 -0.09799 -0.09527 0.09425 -0.08597 RFO step: Lambda0=2.282575418D-02 Lambda=-8.22731331D-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)= 0.04939261 RMS(Int)= 0.00155776 Iteration 2 RMS(Cart)= 0.00152509 RMS(Int)= 0.00075189 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00075189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70164 -0.01570 0.00000 -0.02811 -0.02765 2.67399 R2 2.71975 -0.04198 0.00000 -0.02092 -0.02034 2.69941 R3 2.09776 -0.00418 0.00000 -0.00383 -0.00383 2.09393 R4 2.08391 -0.00336 0.00000 -0.00559 -0.00559 2.07832 R5 5.05347 -0.04791 0.00000 0.19858 0.19845 5.25192 R6 2.05004 0.00857 0.00000 0.00437 0.00437 2.05441 R7 2.74340 -0.01726 0.00000 -0.01500 -0.01495 2.72846 R8 2.10545 -0.00319 0.00000 0.00138 0.00138 2.10683 R9 3.77472 -0.05769 0.00000 -0.17535 -0.17552 3.59919 R10 2.05708 0.00917 0.00000 0.00977 0.00977 2.06685 R11 2.09467 -0.00406 0.00000 -0.00420 -0.00420 2.09046 R12 2.09857 -0.00349 0.00000 0.00083 0.00083 2.09940 R13 2.09976 -0.00339 0.00000 0.00030 0.00030 2.10006 R14 2.70141 -0.01277 0.00000 -0.01634 -0.01695 2.68446 R15 2.08465 -0.00406 0.00000 -0.00604 -0.00604 2.07861 R16 2.09046 -0.00391 0.00000 -0.00543 -0.00543 2.08503 A1 1.99789 0.01324 0.00000 0.02063 0.02133 2.01922 A2 2.00100 0.00638 0.00000 0.02495 0.02355 2.02455 A3 1.96131 0.00020 0.00000 0.01400 0.01182 1.97313 A4 2.06667 0.00926 0.00000 0.02656 0.02501 2.09167 A5 1.72599 -0.01363 0.00000 -0.06177 -0.06118 1.66482 A6 2.01383 0.00420 0.00000 0.02802 0.02458 2.03841 A7 1.77180 -0.00167 0.00000 0.00363 0.00384 1.77564 A8 1.99312 0.00048 0.00000 0.01645 0.01499 2.00811 A9 1.82868 -0.00544 0.00000 -0.04895 -0.04820 1.78048 A10 1.96337 0.00999 0.00000 0.00105 0.00096 1.96433 A11 1.95194 -0.00971 0.00000 0.00482 0.00577 1.95771 A12 2.01371 0.00326 0.00000 0.01160 0.01129 2.02500 A13 1.72903 -0.00346 0.00000 -0.00746 -0.00786 1.72117 A14 1.93509 0.00117 0.00000 -0.00123 -0.00123 1.93386 A15 1.84658 -0.00339 0.00000 -0.01241 -0.01266 1.83392 A16 2.02611 0.01165 0.00000 0.02438 0.02479 2.05091 A17 1.94447 0.00119 0.00000 0.01394 0.01220 1.95667 A18 1.99892 0.00569 0.00000 0.01938 0.01773 2.01665 A19 1.81815 -0.01067 0.00000 -0.02649 -0.02663 1.79152 A20 1.85046 -0.00957 0.00000 -0.02226 -0.02198 1.82847 A21 1.90615 0.00621 0.00000 0.02889 0.02820 1.93434 A22 1.92101 0.00314 0.00000 0.00538 0.00480 1.92581 A23 1.99316 0.00917 0.00000 0.00557 0.00604 1.99920 A24 1.96365 -0.00042 0.00000 0.00487 0.00515 1.96880 A25 1.75018 0.00400 0.00000 -0.02227 -0.02277 1.72741 A26 1.85113 -0.00877 0.00000 -0.02598 -0.02509 1.82604 A27 1.82243 -0.01156 0.00000 -0.03865 -0.03841 1.78402 A28 2.05564 0.00878 0.00000 0.02579 0.02480 2.08045 A29 1.99332 0.00022 0.00000 0.01974 0.01865 2.01197 A30 1.95514 0.00302 0.00000 0.01964 0.01786 1.97301 D1 2.92082 -0.01276 0.00000 -0.05038 -0.05103 2.86979 D2 1.03021 -0.00549 0.00000 -0.02543 -0.02509 1.00512 D3 -0.90882 0.00711 0.00000 0.05672 0.05744 -0.85138 D4 -1.05871 0.00768 0.00000 0.01744 0.01716 -1.04155 D5 -2.94932 0.01496 0.00000 0.04239 0.04310 -2.90622 D6 1.39484 0.02756 0.00000 0.12454 0.12563 1.52046 D7 -0.12045 -0.00005 0.00000 -0.03439 -0.03406 -0.15451 D8 2.20977 0.02144 0.00000 0.03379 0.03415 2.24392 D9 -2.44293 -0.02278 0.00000 -0.10578 -0.10566 -2.54859 D10 -0.11271 -0.00129 0.00000 -0.03759 -0.03745 -0.15016 D11 -0.93618 0.01028 0.00000 0.02630 0.02528 -0.91089 D12 -3.08351 0.00217 0.00000 0.01827 0.01747 -3.06604 D13 1.13177 0.00808 0.00000 0.02572 0.02480 1.15657 D14 -3.05776 0.00549 0.00000 0.01756 0.01734 -3.04042 D15 1.07810 -0.00261 0.00000 0.00953 0.00952 1.08761 D16 -0.98981 0.00330 0.00000 0.01698 0.01686 -0.97296 D17 1.14672 0.00773 0.00000 0.01653 0.01722 1.16394 D18 -1.00061 -0.00038 0.00000 0.00850 0.00940 -0.99121 D19 -3.06852 0.00553 0.00000 0.01595 0.01674 -3.05178 D20 3.11647 0.00926 0.00000 -0.02366 -0.02373 3.09274 D21 0.81118 -0.01098 0.00000 -0.09161 -0.09191 0.71927 D22 -1.23871 0.00507 0.00000 -0.02936 -0.02943 -1.26814 D23 2.73919 -0.01517 0.00000 -0.09731 -0.09761 2.64158 D24 0.87283 -0.00472 0.00000 -0.03342 -0.03326 0.83957 D25 -1.43246 -0.02496 0.00000 -0.10136 -0.10144 -1.53390 D26 -3.03230 -0.00342 0.00000 0.02106 0.02071 -3.01159 D27 -1.00514 -0.00867 0.00000 0.00594 0.00611 -0.99903 D28 1.11471 -0.01136 0.00000 0.01463 0.01460 1.12931 D29 -0.95937 0.00227 0.00000 0.02014 0.01982 -0.93954 D30 1.06779 -0.00298 0.00000 0.00502 0.00522 1.07302 D31 -3.09554 -0.00567 0.00000 0.01371 0.01371 -3.08183 D32 1.04501 0.00116 0.00000 0.01213 0.01178 1.05679 D33 3.07217 -0.00409 0.00000 -0.00300 -0.00282 3.06935 D34 -1.09117 -0.00677 0.00000 0.00570 0.00567 -1.08550 D35 -0.06843 -0.00148 0.00000 -0.01912 -0.01960 -0.08803 D36 1.92848 -0.00562 0.00000 -0.05403 -0.05476 1.87372 D37 -2.00640 0.00960 0.00000 0.03060 0.03081 -1.97558 D38 -2.09581 0.00215 0.00000 -0.00871 -0.00891 -2.10472 D39 -0.09890 -0.00200 0.00000 -0.04361 -0.04407 -0.14297 D40 2.24941 0.01322 0.00000 0.04102 0.04150 2.29091 D41 1.98130 -0.00960 0.00000 -0.02508 -0.02534 1.95596 D42 -2.30497 -0.01374 0.00000 -0.05998 -0.06050 -2.36547 D43 0.04334 0.00148 0.00000 0.02465 0.02507 0.06841 Item Value Threshold Converged? Maximum Force 0.057686 0.000450 NO RMS Force 0.012788 0.000300 NO Maximum Displacement 0.143959 0.001800 NO RMS Displacement 0.049627 0.001200 NO Predicted change in Energy=-2.217062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527896 -1.031476 -0.372588 2 6 0 -0.157632 -1.287582 -0.615596 3 6 0 -0.812986 1.307900 -0.156658 4 6 0 -1.885624 0.344477 -0.233661 5 1 0 -2.246389 -1.606388 -0.989870 6 1 0 -2.730981 0.623254 -0.890466 7 1 0 -1.184409 2.357553 -0.099692 8 1 0 0.241620 -2.303425 -0.480618 9 6 0 0.098413 1.236663 1.514216 10 1 0 0.778358 2.113434 1.457961 11 1 0 -0.692349 1.409300 2.275722 12 6 0 0.757014 -0.011352 1.677566 13 1 0 1.853438 -0.053681 1.600382 14 1 0 0.355283 -0.654744 2.478841 15 1 0 0.317384 -0.706969 -1.402446 16 1 0 -0.028414 1.213996 -0.912884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415015 0.000000 3 C 2.455688 2.715997 0.000000 4 C 1.428466 2.407374 1.443837 0.000000 5 H 1.108059 2.145839 3.352904 2.123176 0.000000 6 H 2.110389 3.216982 2.164698 1.106226 2.283860 7 H 3.417305 3.821968 1.114886 2.135914 4.199173 8 H 2.181905 1.099799 3.776084 3.405516 2.633512 9 C 3.368881 3.312623 1.904611 2.790604 4.455500 10 H 4.308152 4.091775 2.405880 3.617678 5.383126 11 H 3.697171 3.989839 2.437480 2.975695 4.708876 12 C 3.234902 2.779196 2.751310 3.280692 4.322011 13 H 4.035110 3.236892 3.471442 4.183638 5.092041 14 H 3.437868 3.199860 3.487504 3.657564 4.439175 15 H 2.137983 1.087145 2.624771 2.706444 2.748110 16 H 2.753636 2.522493 1.093731 2.160240 3.588859 6 7 8 9 10 6 H 0.000000 7 H 2.454588 0.000000 8 H 4.191632 4.889108 0.000000 9 C 3.763539 2.346641 4.065968 0.000000 10 H 4.477857 2.517604 4.853331 1.110954 0.000000 11 H 3.846899 2.604592 4.717419 1.111305 1.824148 12 C 4.377627 3.541113 3.190139 1.420556 2.136211 13 H 5.261127 4.234715 3.462639 2.180029 2.423317 14 H 4.744526 4.253636 3.389611 2.138669 2.980604 15 H 3.365137 3.652922 1.845042 3.511775 4.043401 16 H 2.766468 1.818055 3.554156 2.430517 2.660973 11 12 13 14 15 11 H 0.000000 12 C 2.115820 0.000000 13 H 3.012877 1.099952 0.000000 14 H 2.323590 1.103351 1.837780 0.000000 15 H 4.362003 3.188044 3.435581 3.881823 0.000000 16 H 3.262845 2.971331 3.385982 3.891428 2.012301 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 -1.568324 0.280749 -0.494662 2 6 0 -1.125087 1.224568 0.461901 3 6 0 0.122242 -1.187514 0.513602 4 6 0 -0.983853 -1.019160 -0.399020 5 1 0 -2.660488 0.252870 -0.679575 6 1 0 -1.748134 -1.818552 -0.374881 7 1 0 0.481727 -2.241843 0.559754 8 1 0 -1.321848 2.295356 0.306160 9 6 0 1.717052 -0.370272 -0.131564 10 1 0 2.478316 -0.708851 0.603322 11 1 0 1.897662 -0.843576 -1.120686 12 6 0 1.563922 1.039508 -0.215531 13 1 0 2.079191 1.679759 0.515544 14 1 0 1.576298 1.454706 -1.237705 15 1 0 -1.119358 0.903806 1.500633 16 1 0 -0.019076 -0.780947 1.519078 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8265794 2.9431663 2.1441132 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 138.6573448926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 0.007256 0.000843 -0.033048 Ang= 3.88 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) = 0.234781304464 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0111 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 0.012711222 0.067906545 -0.040094428 2 6 -0.014644078 -0.021888562 0.033987031 3 6 -0.016464869 0.013385987 0.053923205 4 6 0.047082589 -0.041273862 -0.045014065 5 1 -0.006148219 -0.018745419 0.029548262 6 1 -0.016351162 0.007597734 0.028725934 7 1 0.001825213 -0.001446188 -0.000179563 8 1 0.000137235 0.002674380 0.001580701 9 6 -0.008344662 -0.010888941 -0.026997546 10 1 -0.004048758 -0.000047626 -0.009943839 11 1 -0.006401714 0.001151645 -0.009773037 12 6 -0.010058006 0.009207513 -0.003142664 13 1 -0.003987877 -0.005976490 -0.013935641 14 1 -0.003314279 -0.010002073 -0.013328865 15 1 0.014258375 0.013752833 0.009855808 16 1 0.013748990 -0.005407477 0.004788708 ------------------------------------------------------------------- Cartesian Forces: Max 0.067906545 RMS 0.021695155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049605229 RMS 0.010608114 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05568 -0.00675 0.00016 0.00769 0.01133 Eigenvalues --- 0.01390 0.01627 0.02214 0.03090 0.03149 Eigenvalues --- 0.03217 0.03527 0.03643 0.03715 0.03886 Eigenvalues --- 0.04418 0.04736 0.05032 0.05091 0.05836 Eigenvalues --- 0.06235 0.06663 0.06880 0.07017 0.07984 Eigenvalues --- 0.09791 0.15980 0.17873 0.27113 0.27860 Eigenvalues --- 0.29787 0.30955 0.31028 0.32070 0.32295 Eigenvalues --- 0.32427 0.33593 0.33911 0.37400 0.40701 Eigenvalues --- 0.40756 0.45951 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D3 D25 1 0.75447 0.50594 0.14255 0.12657 -0.12007 D24 D42 D40 R2 R14 1 -0.10211 -0.09346 0.09240 0.08901 -0.08897 RFO step: Lambda0=1.805169663D-02 Lambda=-6.79458900D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04811867 RMS(Int)= 0.00175460 Iteration 2 RMS(Cart)= 0.00180906 RMS(Int)= 0.00080787 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00080786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67399 -0.01193 0.00000 -0.03057 -0.03012 2.64387 R2 2.69941 -0.02959 0.00000 -0.00751 -0.00683 2.69258 R3 2.09393 -0.00275 0.00000 -0.00267 -0.00267 2.09126 R4 2.07832 -0.00223 0.00000 -0.00380 -0.00380 2.07452 R5 5.25192 -0.03848 0.00000 0.20613 0.20593 5.45785 R6 2.05441 0.00644 0.00000 0.00388 0.00388 2.05829 R7 2.72846 -0.01321 0.00000 -0.01622 -0.01605 2.71241 R8 2.10683 -0.00198 0.00000 0.00363 0.00363 2.11046 R9 3.59919 -0.04961 0.00000 -0.16867 -0.16882 3.43037 R10 2.06685 0.00702 0.00000 0.01011 0.01011 2.07696 R11 2.09046 -0.00265 0.00000 -0.00322 -0.00322 2.08724 R12 2.09940 -0.00201 0.00000 0.00369 0.00369 2.10309 R13 2.10006 -0.00196 0.00000 0.00275 0.00275 2.10282 R14 2.68446 -0.00876 0.00000 -0.01436 -0.01506 2.66940 R15 2.07861 -0.00277 0.00000 -0.00471 -0.00471 2.07390 R16 2.08503 -0.00264 0.00000 -0.00455 -0.00455 2.08048 A1 2.01922 0.01076 0.00000 0.02231 0.02279 2.04201 A2 2.02455 0.00476 0.00000 0.02331 0.02184 2.04639 A3 1.97313 0.00009 0.00000 0.01066 0.00839 1.98152 A4 2.09167 0.00668 0.00000 0.02178 0.02046 2.11214 A5 1.66482 -0.01130 0.00000 -0.06369 -0.06295 1.60187 A6 2.03841 0.00298 0.00000 0.02609 0.02198 2.06039 A7 1.77564 -0.00053 0.00000 0.01338 0.01335 1.78899 A8 2.00811 0.00019 0.00000 0.01260 0.01130 2.01942 A9 1.78048 -0.00560 0.00000 -0.05796 -0.05700 1.72349 A10 1.96433 0.00744 0.00000 -0.00304 -0.00314 1.96119 A11 1.95771 -0.00709 0.00000 0.00546 0.00643 1.96414 A12 2.02500 0.00176 0.00000 0.00605 0.00572 2.03073 A13 1.72117 -0.00228 0.00000 0.00010 -0.00034 1.72083 A14 1.93386 0.00099 0.00000 -0.00383 -0.00372 1.93014 A15 1.83392 -0.00238 0.00000 -0.00574 -0.00597 1.82795 A16 2.05091 0.00907 0.00000 0.02372 0.02419 2.07510 A17 1.95667 0.00139 0.00000 0.01246 0.01059 1.96726 A18 2.01665 0.00404 0.00000 0.01792 0.01616 2.03281 A19 1.79152 -0.00845 0.00000 -0.01551 -0.01548 1.77604 A20 1.82847 -0.00756 0.00000 -0.01441 -0.01409 1.81439 A21 1.93434 0.00515 0.00000 0.02511 0.02436 1.95870 A22 1.92581 0.00219 0.00000 0.00161 0.00134 1.92714 A23 1.99920 0.00699 0.00000 -0.00049 -0.00014 1.99905 A24 1.96880 -0.00025 0.00000 0.00154 0.00172 1.97052 A25 1.72741 0.00339 0.00000 -0.02117 -0.02179 1.70561 A26 1.82604 -0.00741 0.00000 -0.02689 -0.02603 1.80000 A27 1.78402 -0.01034 0.00000 -0.04107 -0.04068 1.74334 A28 2.08045 0.00676 0.00000 0.02169 0.02067 2.10112 A29 2.01197 0.00052 0.00000 0.02011 0.01888 2.03085 A30 1.97301 0.00213 0.00000 0.01799 0.01609 1.98910 D1 2.86979 -0.01043 0.00000 -0.04128 -0.04167 2.82812 D2 1.00512 -0.00452 0.00000 -0.02307 -0.02263 0.98249 D3 -0.85138 0.00742 0.00000 0.07226 0.07294 -0.77844 D4 -1.04155 0.00830 0.00000 0.03067 0.03058 -1.01097 D5 -2.90622 0.01420 0.00000 0.04889 0.04961 -2.85661 D6 1.52046 0.02614 0.00000 0.14422 0.14519 1.66565 D7 -0.15451 -0.00013 0.00000 -0.03438 -0.03412 -0.18863 D8 2.24392 0.01871 0.00000 0.03748 0.03769 2.28161 D9 -2.54859 -0.02015 0.00000 -0.10953 -0.10929 -2.65788 D10 -0.15016 -0.00132 0.00000 -0.03767 -0.03747 -0.18764 D11 -0.91089 0.00780 0.00000 0.02021 0.01907 -0.89182 D12 -3.06604 0.00166 0.00000 0.01503 0.01410 -3.05194 D13 1.15657 0.00641 0.00000 0.02242 0.02130 1.17787 D14 -3.04042 0.00435 0.00000 0.01349 0.01336 -3.02706 D15 1.08761 -0.00179 0.00000 0.00830 0.00839 1.09600 D16 -0.97296 0.00296 0.00000 0.01569 0.01559 -0.95737 D17 1.16394 0.00633 0.00000 0.01569 0.01662 1.18056 D18 -0.99121 0.00019 0.00000 0.01050 0.01165 -0.97956 D19 -3.05178 0.00494 0.00000 0.01789 0.01885 -3.03294 D20 3.09274 0.00654 0.00000 -0.03369 -0.03383 3.05891 D21 0.71927 -0.01195 0.00000 -0.10585 -0.10616 0.61312 D22 -1.26814 0.00389 0.00000 -0.03212 -0.03230 -1.30043 D23 2.64158 -0.01459 0.00000 -0.10428 -0.10463 2.53696 D24 0.83957 -0.00372 0.00000 -0.03083 -0.03071 0.80886 D25 -1.53390 -0.02220 0.00000 -0.10299 -0.10304 -1.63694 D26 -3.01159 -0.00325 0.00000 0.01705 0.01687 -2.99471 D27 -0.99903 -0.00702 0.00000 0.00728 0.00735 -0.99167 D28 1.12931 -0.00914 0.00000 0.01405 0.01400 1.14332 D29 -0.93954 0.00125 0.00000 0.01577 0.01563 -0.92392 D30 1.07302 -0.00253 0.00000 0.00600 0.00611 1.07912 D31 -3.08183 -0.00464 0.00000 0.01277 0.01276 -3.06907 D32 1.05679 0.00079 0.00000 0.01003 0.00980 1.06659 D33 3.06935 -0.00299 0.00000 0.00026 0.00028 3.06963 D34 -1.08550 -0.00510 0.00000 0.00703 0.00693 -1.07857 D35 -0.08803 -0.00145 0.00000 -0.01790 -0.01830 -0.10633 D36 1.87372 -0.00546 0.00000 -0.05602 -0.05666 1.81706 D37 -1.97558 0.00843 0.00000 0.03456 0.03484 -1.94075 D38 -2.10472 0.00128 0.00000 -0.01513 -0.01529 -2.12001 D39 -0.14297 -0.00273 0.00000 -0.05325 -0.05366 -0.19663 D40 2.29091 0.01116 0.00000 0.03733 0.03784 2.32875 D41 1.95596 -0.00771 0.00000 -0.01834 -0.01859 1.93737 D42 -2.36547 -0.01172 0.00000 -0.05646 -0.05696 -2.42243 D43 0.06841 0.00217 0.00000 0.03412 0.03454 0.10295 Item Value Threshold Converged? Maximum Force 0.049605 0.000450 NO RMS Force 0.010608 0.000300 NO Maximum Displacement 0.153011 0.001800 NO RMS Displacement 0.048602 0.001200 NO Predicted change in Energy=-1.984659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504552 -1.033957 -0.392186 2 6 0 -0.169701 -1.335293 -0.683348 3 6 0 -0.772824 1.302022 -0.119028 4 6 0 -1.834558 0.341476 -0.220473 5 1 0 -2.282602 -1.611649 -0.926580 6 1 0 -2.718300 0.644822 -0.809496 7 1 0 -1.152118 2.351401 -0.072127 8 1 0 0.224548 -2.350267 -0.543587 9 6 0 0.066027 1.244558 1.489774 10 1 0 0.724565 2.139996 1.434310 11 1 0 -0.752508 1.409629 2.225296 12 6 0 0.749726 0.025207 1.692618 13 1 0 1.842245 -0.020817 1.599304 14 1 0 0.338251 -0.643389 2.464461 15 1 0 0.341279 -0.728645 -1.429830 16 1 0 0.035352 1.215869 -0.858899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399074 0.000000 3 C 2.463096 2.763629 0.000000 4 C 1.424853 2.407812 1.435346 0.000000 5 H 1.106646 2.144735 3.379504 2.124624 0.000000 6 H 2.113204 3.229881 2.166457 1.104521 2.301130 7 H 3.418669 3.863994 1.116808 2.127799 4.208782 8 H 2.178390 1.097787 3.809753 3.404380 2.641599 9 C 3.346658 3.381369 1.815273 2.711591 4.417323 10 H 4.287077 4.166752 2.314570 3.538657 5.356463 11 H 3.658947 4.041593 2.346880 2.879856 4.626406 12 C 3.248077 2.888169 2.688954 3.230861 4.328338 13 H 4.024119 3.314554 3.397227 4.118461 5.091679 14 H 3.421827 3.262737 3.419580 3.591647 4.393809 15 H 2.139396 1.089201 2.661398 2.709607 2.813842 16 H 2.766016 2.565403 1.099081 2.160720 3.656822 6 7 8 9 10 6 H 0.000000 7 H 2.430854 0.000000 8 H 4.207329 4.921704 0.000000 9 C 3.660437 2.269034 4.133092 0.000000 10 H 4.373046 2.415778 4.931992 1.112905 0.000000 11 H 3.695840 2.514911 4.770552 1.112762 1.827796 12 C 4.321076 3.484611 3.304436 1.412588 2.130654 13 H 5.200381 4.169809 3.554610 2.183603 2.438348 14 H 4.660556 4.198124 3.460450 2.142070 2.992939 15 H 3.410609 3.682428 1.851678 3.534598 4.071770 16 H 2.812674 1.821683 3.585044 2.349049 2.566678 11 12 13 14 15 11 H 0.000000 12 C 2.111178 0.000000 13 H 3.028330 1.097462 0.000000 14 H 2.337057 1.100943 1.843391 0.000000 15 H 4.373618 3.238025 3.453921 3.895226 0.000000 16 H 3.189126 2.904866 3.291962 3.820119 2.049558 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 -1.582350 0.176659 -0.487357 2 6 0 -1.284401 1.165551 0.456426 3 6 0 0.240638 -1.138334 0.519791 4 6 0 -0.877529 -1.056684 -0.376453 5 1 0 -2.643832 0.054607 -0.775498 6 1 0 -1.546621 -1.934832 -0.410172 7 1 0 0.658507 -2.171970 0.584931 8 1 0 -1.549868 2.215771 0.278377 9 6 0 1.711448 -0.291128 -0.123774 10 1 0 2.488730 -0.595417 0.612296 11 1 0 1.894566 -0.780339 -1.106312 12 6 0 1.519937 1.104254 -0.231650 13 1 0 1.971473 1.784853 0.501374 14 1 0 1.473075 1.513740 -1.252532 15 1 0 -1.205088 0.868961 1.501463 16 1 0 0.092595 -0.717290 1.524174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9126572 2.9260005 2.1515467 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 138.9934798345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 0.006966 0.001392 -0.032959 Ang= 3.86 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) = 0.215355509536 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008096696 0.056840520 -0.036885927 2 6 -0.011169725 -0.018432773 0.025470726 3 6 -0.010413252 0.012193446 0.048363322 4 6 0.036003947 -0.033373174 -0.043839378 5 1 -0.004140883 -0.017391010 0.028464676 6 1 -0.013877467 0.006409779 0.027277595 7 1 0.000643086 -0.000715195 -0.002505002 8 1 -0.000803779 0.001087292 -0.000680316 9 6 -0.010021048 -0.005976007 -0.025947933 10 1 -0.002042178 0.000020329 -0.006909472 11 1 -0.004706829 0.001022422 -0.006663517 12 6 -0.006099569 0.006048684 0.002028820 13 1 -0.003036167 -0.005050872 -0.012390717 14 1 -0.002543364 -0.009139816 -0.011628360 15 1 0.013489985 0.011734228 0.011697184 16 1 0.010620549 -0.005277852 0.004148299 ------------------------------------------------------------------- Cartesian Forces: Max 0.056840520 RMS 0.018736151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040343128 RMS 0.008646879 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 --- -0.05333 -0.00439 0.00030 0.00755 0.01093 Eigenvalues --- 0.01388 0.01531 0.02201 0.03057 0.03126 Eigenvalues --- 0.03196 0.03496 0.03621 0.03692 0.03881 Eigenvalues --- 0.04371 0.04691 0.04929 0.05034 0.05739 Eigenvalues --- 0.06330 0.06602 0.06830 0.07221 0.07878 Eigenvalues --- 0.09659 0.15797 0.17521 0.27164 0.27805 Eigenvalues --- 0.29769 0.30954 0.31027 0.32024 0.32293 Eigenvalues --- 0.32426 0.33578 0.33910 0.37428 0.40694 Eigenvalues --- 0.40742 0.45621 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D3 D25 1 0.73027 0.55225 0.14338 0.13028 -0.11498 D24 D40 D42 R14 R2 1 -0.09857 0.09205 -0.09066 -0.08679 0.08243 RFO step: Lambda0=1.321279366D-02 Lambda=-5.56938541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.04722712 RMS(Int)= 0.00236923 Iteration 2 RMS(Cart)= 0.00270052 RMS(Int)= 0.00089286 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00089286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64387 -0.00691 0.00000 -0.02312 -0.02273 2.62113 R2 2.69258 -0.02218 0.00000 -0.01196 -0.01123 2.68135 R3 2.09126 -0.00176 0.00000 -0.00184 -0.00184 2.08942 R4 2.07452 -0.00138 0.00000 -0.00277 -0.00277 2.07175 R5 5.45785 -0.03002 0.00000 0.21463 0.21439 5.67224 R6 2.05829 0.00485 0.00000 0.00350 0.00350 2.06179 R7 2.71241 -0.00806 0.00000 -0.00737 -0.00707 2.70534 R8 2.11046 -0.00100 0.00000 0.00559 0.00559 2.11605 R9 3.43037 -0.04034 0.00000 -0.15470 -0.15486 3.27551 R10 2.07696 0.00543 0.00000 0.01102 0.01102 2.08798 R11 2.08724 -0.00168 0.00000 -0.00267 -0.00267 2.08457 R12 2.10309 -0.00085 0.00000 0.00646 0.00646 2.10955 R13 2.10282 -0.00079 0.00000 0.00536 0.00536 2.10818 R14 2.66940 -0.00379 0.00000 -0.00369 -0.00441 2.66499 R15 2.07390 -0.00176 0.00000 -0.00421 -0.00421 2.06970 R16 2.08048 -0.00165 0.00000 -0.00429 -0.00429 2.07619 A1 2.04201 0.00862 0.00000 0.02579 0.02594 2.06795 A2 2.04639 0.00346 0.00000 0.01854 0.01681 2.06320 A3 1.98152 -0.00025 0.00000 0.01122 0.00879 1.99031 A4 2.11214 0.00459 0.00000 0.01674 0.01579 2.12792 A5 1.60187 -0.00896 0.00000 -0.06341 -0.06258 1.53929 A6 2.06039 0.00191 0.00000 0.02187 0.01710 2.07749 A7 1.78899 0.00036 0.00000 0.02565 0.02532 1.81431 A8 2.01942 -0.00006 0.00000 0.00956 0.00860 2.02802 A9 1.72349 -0.00559 0.00000 -0.06979 -0.06865 1.65484 A10 1.96119 0.00525 0.00000 -0.00833 -0.00857 1.95262 A11 1.96414 -0.00504 0.00000 0.00449 0.00546 1.96959 A12 2.03073 0.00049 0.00000 -0.00280 -0.00313 2.02760 A13 1.72083 -0.00102 0.00000 0.01224 0.01185 1.73268 A14 1.93014 0.00075 0.00000 -0.00722 -0.00720 1.92294 A15 1.82795 -0.00128 0.00000 0.00502 0.00480 1.83274 A16 2.07510 0.00698 0.00000 0.02479 0.02523 2.10033 A17 1.96726 0.00144 0.00000 0.01766 0.01562 1.98288 A18 2.03281 0.00256 0.00000 0.01113 0.00895 2.04176 A19 1.77604 -0.00593 0.00000 -0.00049 -0.00023 1.77580 A20 1.81439 -0.00537 0.00000 -0.00222 -0.00187 1.81252 A21 1.95870 0.00369 0.00000 0.02087 0.02007 1.97877 A22 1.92714 0.00141 0.00000 -0.00267 -0.00283 1.92431 A23 1.99905 0.00504 0.00000 -0.00914 -0.00903 1.99003 A24 1.97052 -0.00025 0.00000 -0.00472 -0.00462 1.96589 A25 1.70561 0.00270 0.00000 -0.02225 -0.02300 1.68262 A26 1.80000 -0.00616 0.00000 -0.02729 -0.02652 1.77349 A27 1.74334 -0.00891 0.00000 -0.04353 -0.04298 1.70036 A28 2.10112 0.00505 0.00000 0.01711 0.01596 2.11709 A29 2.03085 0.00063 0.00000 0.01826 0.01679 2.04763 A30 1.98910 0.00138 0.00000 0.01912 0.01715 2.00625 D1 2.82812 -0.00755 0.00000 -0.02427 -0.02437 2.80375 D2 0.98249 -0.00322 0.00000 -0.01785 -0.01730 0.96519 D3 -0.77844 0.00782 0.00000 0.09364 0.09420 -0.68424 D4 -1.01097 0.00902 0.00000 0.05841 0.05851 -0.95247 D5 -2.85661 0.01335 0.00000 0.06483 0.06557 -2.79103 D6 1.66565 0.02439 0.00000 0.17632 0.17707 1.84272 D7 -0.18863 -0.00012 0.00000 -0.03756 -0.03738 -0.22601 D8 2.28161 0.01603 0.00000 0.04117 0.04159 2.32320 D9 -2.65788 -0.01737 0.00000 -0.11981 -0.11969 -2.77757 D10 -0.18764 -0.00122 0.00000 -0.04108 -0.04071 -0.22835 D11 -0.89182 0.00570 0.00000 0.02257 0.02116 -0.87066 D12 -3.05194 0.00123 0.00000 0.02115 0.01997 -3.03197 D13 1.17787 0.00487 0.00000 0.02473 0.02337 1.20124 D14 -3.02706 0.00340 0.00000 0.01851 0.01842 -3.00864 D15 1.09600 -0.00107 0.00000 0.01709 0.01723 1.11323 D16 -0.95737 0.00257 0.00000 0.02068 0.02063 -0.93674 D17 1.18056 0.00525 0.00000 0.02428 0.02548 1.20603 D18 -0.97956 0.00078 0.00000 0.02286 0.02429 -0.95528 D19 -3.03294 0.00442 0.00000 0.02644 0.02768 -3.00525 D20 3.05891 0.00390 0.00000 -0.04451 -0.04466 3.01425 D21 0.61312 -0.01251 0.00000 -0.12881 -0.12896 0.48416 D22 -1.30043 0.00278 0.00000 -0.03170 -0.03193 -1.33236 D23 2.53696 -0.01363 0.00000 -0.11600 -0.11623 2.42073 D24 0.80886 -0.00273 0.00000 -0.02335 -0.02333 0.78553 D25 -1.63694 -0.01914 0.00000 -0.10765 -0.10763 -1.74456 D26 -2.99471 -0.00304 0.00000 0.01813 0.01814 -2.97657 D27 -0.99167 -0.00556 0.00000 0.01429 0.01434 -0.97734 D28 1.14332 -0.00726 0.00000 0.01868 0.01872 1.16204 D29 -0.92392 0.00045 0.00000 0.01711 0.01710 -0.90681 D30 1.07912 -0.00207 0.00000 0.01327 0.01330 1.09242 D31 -3.06907 -0.00378 0.00000 0.01765 0.01768 -3.05139 D32 1.06659 0.00053 0.00000 0.01514 0.01503 1.08162 D33 3.06963 -0.00199 0.00000 0.01130 0.01123 3.08086 D34 -1.07857 -0.00370 0.00000 0.01568 0.01561 -1.06295 D35 -0.10633 -0.00122 0.00000 -0.02396 -0.02419 -0.13052 D36 1.81706 -0.00506 0.00000 -0.06594 -0.06648 1.75058 D37 -1.94075 0.00736 0.00000 0.03329 0.03363 -1.90711 D38 -2.12001 0.00047 0.00000 -0.03181 -0.03181 -2.15182 D39 -0.19663 -0.00337 0.00000 -0.07379 -0.07409 -0.27072 D40 2.32875 0.00906 0.00000 0.02545 0.02602 2.35477 D41 1.93737 -0.00574 0.00000 -0.01572 -0.01594 1.92143 D42 -2.42243 -0.00957 0.00000 -0.05770 -0.05822 -2.48066 D43 0.10295 0.00285 0.00000 0.04153 0.04188 0.14483 Item Value Threshold Converged? Maximum Force 0.040343 0.000450 NO RMS Force 0.008647 0.000300 NO Maximum Displacement 0.153664 0.001800 NO RMS Displacement 0.048010 0.001200 NO Predicted change in Energy=-1.849229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483032 -1.034529 -0.413738 2 6 0 -0.183811 -1.383064 -0.752025 3 6 0 -0.732487 1.298739 -0.085864 4 6 0 -1.785454 0.337309 -0.213959 5 1 0 -2.312302 -1.619169 -0.853080 6 1 0 -2.704124 0.666649 -0.728180 7 1 0 -1.125084 2.347216 -0.064980 8 1 0 0.196172 -2.402770 -0.618868 9 6 0 0.032603 1.255885 1.468874 10 1 0 0.675080 2.168018 1.431210 11 1 0 -0.809455 1.405903 2.185111 12 6 0 0.743933 0.062226 1.709713 13 1 0 1.832229 0.015541 1.595811 14 1 0 0.325087 -0.633903 2.449341 15 1 0 0.371098 -0.748950 -1.445111 16 1 0 0.094378 1.215859 -0.814047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387044 0.000000 3 C 2.472844 2.817248 0.000000 4 C 1.418911 2.411319 1.431606 0.000000 5 H 1.105674 2.143929 3.405676 2.124583 0.000000 6 H 2.117533 3.248672 2.167824 1.103106 2.322518 7 H 3.418473 3.908070 1.119764 2.120851 4.214594 8 H 2.175750 1.096320 3.853268 3.405705 2.638432 9 C 3.329770 3.455905 1.733323 2.642165 4.376755 10 H 4.279904 4.256100 2.244639 3.480273 5.337154 11 H 3.628143 4.098357 2.274804 2.801786 4.543150 12 C 3.266694 3.001621 2.633036 3.189668 4.328461 13 H 4.016452 3.396005 3.324515 4.057885 5.083943 14 H 3.409841 3.327005 3.358695 3.534233 4.339649 15 H 2.140813 1.091051 2.694157 2.710425 2.882432 16 H 2.777177 2.614504 1.104910 2.160029 3.719007 6 7 8 9 10 6 H 0.000000 7 H 2.399480 0.000000 8 H 4.224334 4.961338 0.000000 9 C 3.558640 2.209966 4.215588 0.000000 10 H 4.282066 2.347613 5.032323 1.116325 0.000000 11 H 3.552961 2.459390 4.835243 1.115599 1.831128 12 C 4.265882 3.444407 3.434900 1.410254 2.125244 13 H 5.138422 4.115901 3.664658 2.189343 2.449335 14 H 4.578667 4.160754 3.543927 2.148991 3.001640 15 H 3.460477 3.705342 1.856986 3.553202 4.107836 16 H 2.853177 1.824325 3.625318 2.284107 2.506990 11 12 13 14 15 11 H 0.000000 12 C 2.108195 0.000000 13 H 3.042840 1.095236 0.000000 14 H 2.349002 1.098670 1.849802 0.000000 15 H 4.383560 3.278708 3.459271 3.896422 0.000000 16 H 3.138149 2.849939 3.204420 3.758263 2.082135 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 -1.589612 0.083744 -0.479923 2 6 0 -1.433244 1.100891 0.450051 3 6 0 0.343377 -1.084180 0.527283 4 6 0 -0.785072 -1.078187 -0.353661 5 1 0 -2.603414 -0.111284 -0.875757 6 1 0 -1.351399 -2.020106 -0.448031 7 1 0 0.796920 -2.104007 0.617423 8 1 0 -1.772399 2.124473 0.252130 9 6 0 1.705675 -0.228627 -0.118149 10 1 0 2.508279 -0.496997 0.609852 11 1 0 1.892485 -0.725343 -1.099442 12 6 0 1.486212 1.158654 -0.245052 13 1 0 1.875080 1.866284 0.494936 14 1 0 1.382106 1.561789 -1.261773 15 1 0 -1.272889 0.840663 1.497409 16 1 0 0.181215 -0.649239 1.529957 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0126502 2.8858738 2.1489878 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 139.2175926426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 0.006357 0.001788 -0.028961 Ang= 3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.197496603272 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0093 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 0.005109005 0.043874533 -0.033682264 2 6 -0.008192284 -0.013673028 0.019931220 3 6 -0.007004026 0.010475733 0.040512876 4 6 0.026288447 -0.023250513 -0.040830903 5 1 -0.001982813 -0.015369616 0.026396634 6 1 -0.011306238 0.004745665 0.025074947 7 1 0.000132593 -0.000521608 -0.003951992 8 1 -0.001815216 -0.000095631 -0.002690177 9 6 -0.009282381 -0.003255111 -0.022166436 10 1 -0.000835283 -0.000072895 -0.004340047 11 1 -0.002944963 0.001038312 -0.004131365 12 6 -0.004112478 0.003995287 0.004385074 13 1 -0.002247774 -0.003997376 -0.010470319 14 1 -0.001701714 -0.007953398 -0.009802897 15 1 0.012242550 0.008914260 0.012390167 16 1 0.007652573 -0.004854614 0.003375483 ------------------------------------------------------------------- Cartesian Forces: Max 0.043874533 RMS 0.015568510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030089196 RMS 0.006815853 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 --- -0.05181 -0.00101 0.00135 0.00767 0.01090 Eigenvalues --- 0.01393 0.01505 0.02186 0.03038 0.03098 Eigenvalues --- 0.03169 0.03457 0.03586 0.03673 0.03882 Eigenvalues --- 0.04329 0.04639 0.04799 0.04995 0.05606 Eigenvalues --- 0.06281 0.06531 0.06783 0.07278 0.07801 Eigenvalues --- 0.09517 0.15565 0.17200 0.27098 0.27740 Eigenvalues --- 0.29748 0.30952 0.31026 0.31973 0.32290 Eigenvalues --- 0.32427 0.33562 0.33909 0.37391 0.40687 Eigenvalues --- 0.40725 0.45298 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D3 D25 1 -0.70410 -0.59172 -0.13813 -0.12792 0.11114 D24 D40 D42 R14 R2 1 0.09690 -0.09472 0.08925 0.08916 -0.08357 RFO step: Lambda0=8.511215123D-03 Lambda=-4.39409440D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.06022592 RMS(Int)= 0.00527815 Iteration 2 RMS(Cart)= 0.00409667 RMS(Int)= 0.00136217 Iteration 3 RMS(Cart)= 0.00003612 RMS(Int)= 0.00136169 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00136169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62113 -0.00412 0.00000 -0.02717 -0.02689 2.59424 R2 2.68135 -0.01419 0.00000 -0.01154 -0.01063 2.67072 R3 2.08942 -0.00087 0.00000 -0.00127 -0.00127 2.08815 R4 2.07175 -0.00087 0.00000 -0.00140 -0.00140 2.07034 R5 5.67224 -0.02321 0.00000 0.21376 0.21340 5.88564 R6 2.06179 0.00354 0.00000 0.00501 0.00501 2.06679 R7 2.70534 -0.00472 0.00000 -0.00899 -0.00839 2.69695 R8 2.11605 -0.00061 0.00000 0.00540 0.00540 2.12144 R9 3.27551 -0.03009 0.00000 -0.10168 -0.10183 3.17367 R10 2.08798 0.00387 0.00000 0.01334 0.01334 2.10131 R11 2.08457 -0.00086 0.00000 -0.00367 -0.00367 2.08090 R12 2.10955 -0.00039 0.00000 0.00856 0.00856 2.11810 R13 2.10818 -0.00029 0.00000 0.00722 0.00722 2.11540 R14 2.66499 -0.00115 0.00000 -0.00152 -0.00233 2.66266 R15 2.06970 -0.00097 0.00000 -0.00412 -0.00412 2.06557 R16 2.07619 -0.00091 0.00000 -0.00469 -0.00469 2.07150 A1 2.06795 0.00674 0.00000 0.03711 0.03666 2.10460 A2 2.06320 0.00206 0.00000 0.01518 0.01194 2.07514 A3 1.99031 -0.00030 0.00000 0.01490 0.01107 2.00137 A4 2.12792 0.00294 0.00000 0.01171 0.01074 2.13867 A5 1.53929 -0.00656 0.00000 -0.05424 -0.05340 1.48589 A6 2.07749 0.00089 0.00000 0.02406 0.01763 2.09511 A7 1.81431 0.00104 0.00000 0.04196 0.04152 1.85583 A8 2.02802 -0.00022 0.00000 0.00392 0.00316 2.03118 A9 1.65484 -0.00519 0.00000 -0.10622 -0.10432 1.55052 A10 1.95262 0.00357 0.00000 -0.00619 -0.00654 1.94608 A11 1.96959 -0.00347 0.00000 -0.01583 -0.01482 1.95478 A12 2.02760 -0.00043 0.00000 -0.00982 -0.00979 2.01781 A13 1.73268 0.00005 0.00000 0.02615 0.02596 1.75864 A14 1.92294 0.00053 0.00000 -0.00681 -0.00712 1.91581 A15 1.83274 -0.00046 0.00000 0.01895 0.01834 1.85109 A16 2.10033 0.00478 0.00000 0.02406 0.02413 2.12446 A17 1.98288 0.00166 0.00000 0.02877 0.02527 2.00815 A18 2.04176 0.00143 0.00000 0.01450 0.01044 2.05220 A19 1.77580 -0.00374 0.00000 0.00686 0.00768 1.78348 A20 1.81252 -0.00339 0.00000 0.00066 0.00113 1.81365 A21 1.97877 0.00231 0.00000 0.02197 0.02021 1.99898 A22 1.92431 0.00083 0.00000 -0.00863 -0.00900 1.91531 A23 1.99003 0.00342 0.00000 -0.01446 -0.01448 1.97555 A24 1.96589 -0.00028 0.00000 -0.00394 -0.00346 1.96244 A25 1.68262 0.00256 0.00000 -0.02571 -0.02730 1.65531 A26 1.77349 -0.00513 0.00000 -0.03848 -0.03751 1.73597 A27 1.70036 -0.00745 0.00000 -0.05430 -0.05298 1.64738 A28 2.11709 0.00342 0.00000 0.01410 0.01200 2.12908 A29 2.04763 0.00055 0.00000 0.02176 0.01954 2.06717 A30 2.00625 0.00084 0.00000 0.02260 0.01937 2.02561 D1 2.80375 -0.00473 0.00000 0.00595 0.00585 2.80960 D2 0.96519 -0.00219 0.00000 -0.01087 -0.01064 0.95455 D3 -0.68424 0.00736 0.00000 0.14039 0.14080 -0.54345 D4 -0.95247 0.00960 0.00000 0.12528 0.12562 -0.82685 D5 -2.79103 0.01214 0.00000 0.10846 0.10913 -2.68191 D6 1.84272 0.02169 0.00000 0.25972 0.26056 2.10328 D7 -0.22601 0.00006 0.00000 -0.04314 -0.04280 -0.26882 D8 2.32320 0.01367 0.00000 0.07473 0.07597 2.39917 D9 -2.77757 -0.01436 0.00000 -0.15735 -0.15761 -2.93518 D10 -0.22835 -0.00075 0.00000 -0.03948 -0.03884 -0.26719 D11 -0.87066 0.00395 0.00000 0.06849 0.06621 -0.80445 D12 -3.03197 0.00091 0.00000 0.07239 0.07066 -2.96131 D13 1.20124 0.00357 0.00000 0.07463 0.07245 1.27369 D14 -3.00864 0.00257 0.00000 0.06616 0.06589 -2.94276 D15 1.11323 -0.00046 0.00000 0.07006 0.07033 1.18356 D16 -0.93674 0.00219 0.00000 0.07230 0.07213 -0.86462 D17 1.20603 0.00427 0.00000 0.08723 0.08884 1.29488 D18 -0.95528 0.00124 0.00000 0.09112 0.09329 -0.86199 D19 -3.00525 0.00389 0.00000 0.09336 0.09508 -2.91017 D20 3.01425 0.00201 0.00000 -0.03926 -0.03914 2.97511 D21 0.48416 -0.01216 0.00000 -0.16570 -0.16571 0.31845 D22 -1.33236 0.00218 0.00000 -0.02005 -0.01982 -1.35219 D23 2.42073 -0.01200 0.00000 -0.14648 -0.14639 2.27433 D24 0.78553 -0.00168 0.00000 -0.01508 -0.01473 0.77081 D25 -1.74456 -0.01585 0.00000 -0.14152 -0.14130 -1.88586 D26 -2.97657 -0.00274 0.00000 0.06351 0.06376 -2.91281 D27 -0.97734 -0.00437 0.00000 0.05688 0.05720 -0.92014 D28 1.16204 -0.00567 0.00000 0.06498 0.06542 1.22746 D29 -0.90681 -0.00001 0.00000 0.06461 0.06454 -0.84227 D30 1.09242 -0.00164 0.00000 0.05798 0.05798 1.15040 D31 -3.05139 -0.00294 0.00000 0.06608 0.06621 -2.98518 D32 1.08162 0.00044 0.00000 0.07248 0.07262 1.15424 D33 3.08086 -0.00119 0.00000 0.06585 0.06605 -3.13627 D34 -1.06295 -0.00249 0.00000 0.07395 0.07428 -0.98867 D35 -0.13052 -0.00090 0.00000 -0.07542 -0.07535 -0.20587 D36 1.75058 -0.00432 0.00000 -0.13497 -0.13559 1.61500 D37 -1.90711 0.00612 0.00000 -0.00379 -0.00316 -1.91027 D38 -2.15182 -0.00006 0.00000 -0.08973 -0.08933 -2.24115 D39 -0.27072 -0.00348 0.00000 -0.14927 -0.14957 -0.42029 D40 2.35477 0.00696 0.00000 -0.01810 -0.01714 2.33763 D41 1.92143 -0.00387 0.00000 -0.06205 -0.06212 1.85930 D42 -2.48066 -0.00729 0.00000 -0.12160 -0.12236 -2.60302 D43 0.14483 0.00315 0.00000 0.00958 0.01007 0.15490 Item Value Threshold Converged? Maximum Force 0.030089 0.000450 NO RMS Force 0.006816 0.000300 NO Maximum Displacement 0.196351 0.001800 NO RMS Displacement 0.061469 0.001200 NO Predicted change in Energy=-2.005745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463324 -1.020129 -0.440093 2 6 0 -0.207667 -1.435006 -0.808635 3 6 0 -0.689093 1.308646 -0.075906 4 6 0 -1.735644 0.351107 -0.232910 5 1 0 -2.336787 -1.622257 -0.749176 6 1 0 -2.692070 0.704670 -0.648608 7 1 0 -1.085899 2.358638 -0.094250 8 1 0 0.130271 -2.470040 -0.687006 9 6 0 -0.013140 1.255628 1.460577 10 1 0 0.587068 2.201841 1.487785 11 1 0 -0.893913 1.346776 2.145436 12 6 0 0.754837 0.103688 1.722456 13 1 0 1.833886 0.075684 1.550305 14 1 0 0.360126 -0.637938 2.426608 15 1 0 0.426914 -0.785054 -1.417774 16 1 0 0.159266 1.214706 -0.788601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372815 0.000000 3 C 2.480979 2.880328 0.000000 4 C 1.413284 2.419995 1.427165 0.000000 5 H 1.105002 2.138165 3.429050 2.126516 0.000000 6 H 2.127962 3.282694 2.169030 1.101164 2.356041 7 H 3.417327 3.958961 1.122620 2.114610 4.223882 8 H 2.168583 1.095578 3.914495 3.412728 2.609401 9 C 3.300704 3.525149 1.679435 2.579356 4.308661 10 H 4.278073 4.373992 2.207150 3.432346 5.308168 11 H 3.551258 4.115311 2.231091 2.712268 4.390424 12 C 3.295424 3.114549 2.602107 3.176030 4.318100 13 H 4.004258 3.466226 3.245024 3.999658 5.056197 14 H 3.418920 3.380016 3.339554 3.527534 4.281101 15 H 2.141055 1.093700 2.725740 2.715036 2.964114 16 H 2.783656 2.675073 1.111967 2.155291 3.778914 6 7 8 9 10 6 H 0.000000 7 H 2.371225 0.000000 8 H 4.248042 5.014635 0.000000 9 C 3.453821 2.187449 4.302706 0.000000 10 H 4.190279 2.307865 5.173476 1.120853 0.000000 11 H 3.384132 2.465141 4.862075 1.119420 1.832197 12 C 4.226617 3.431258 3.580456 1.409019 2.117892 13 H 5.071008 4.054823 3.793228 2.193587 2.465564 14 H 4.536017 4.174348 3.619948 2.158271 2.999539 15 H 3.541038 3.731369 1.860429 3.555690 4.170067 16 H 2.899974 1.827878 3.686260 2.256147 2.517813 11 12 13 14 15 11 H 0.000000 12 C 2.107738 0.000000 13 H 3.067694 1.093054 0.000000 14 H 2.364479 1.096191 1.857184 0.000000 15 H 4.357264 3.280006 3.395576 3.847775 0.000000 16 H 3.120128 2.809710 3.093898 3.716208 2.113418 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 -1.586488 0.010732 -0.467394 2 6 0 -1.560349 1.047374 0.432224 3 6 0 0.418813 -1.042232 0.545172 4 6 0 -0.716417 -1.092943 -0.318241 5 1 0 -2.530716 -0.214390 -0.995393 6 1 0 -1.176315 -2.077093 -0.498533 7 1 0 0.888252 -2.054618 0.667557 8 1 0 -1.976584 2.035082 0.205352 9 6 0 1.691891 -0.186851 -0.139006 10 1 0 2.546325 -0.454775 0.535138 11 1 0 1.833708 -0.669336 -1.139105 12 6 0 1.477380 1.202250 -0.237577 13 1 0 1.798828 1.894729 0.544671 14 1 0 1.321999 1.637251 -1.231693 15 1 0 -1.297626 0.859098 1.477073 16 1 0 0.243145 -0.585927 1.543870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0800714 2.8425240 2.1353965 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 139.3060842228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 0.004254 0.001632 -0.021398 Ang= 2.51 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) = 0.178252093395 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0084 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 0.000785449 0.027290506 -0.029357625 2 6 -0.002846888 -0.007448160 0.015097698 3 6 -0.006873476 0.007537248 0.025180630 4 6 0.017500273 -0.011609706 -0.034417253 5 1 -0.000111990 -0.011650540 0.022770036 6 1 -0.008389562 0.002704310 0.021525399 7 1 0.000931731 -0.001056524 -0.003403374 8 1 -0.002696737 -0.000813643 -0.004557804 9 6 -0.004406617 -0.000961951 -0.010520839 10 1 -0.000825280 -0.000680321 -0.004085430 11 1 -0.000913999 0.000929682 -0.002909683 12 6 -0.004461185 0.003873490 0.003189896 13 1 -0.001490743 -0.002714127 -0.007737201 14 1 -0.000998311 -0.006527928 -0.007865092 15 1 0.009787572 0.004977899 0.012028045 16 1 0.005009762 -0.003850235 0.005062596 ------------------------------------------------------------------- Cartesian Forces: Max 0.034417253 RMS 0.011374192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017764405 RMS 0.004891306 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 --- -0.05059 -0.00042 0.00290 0.00823 0.01168 Eigenvalues --- 0.01389 0.01571 0.02166 0.03051 0.03078 Eigenvalues --- 0.03125 0.03378 0.03529 0.03670 0.03865 Eigenvalues --- 0.04262 0.04558 0.04687 0.04933 0.05394 Eigenvalues --- 0.06130 0.06426 0.06727 0.07095 0.07667 Eigenvalues --- 0.09320 0.15232 0.16827 0.26988 0.27642 Eigenvalues --- 0.29706 0.30950 0.31024 0.31914 0.32286 Eigenvalues --- 0.32432 0.33537 0.33919 0.37361 0.40685 Eigenvalues --- 0.40708 0.44841 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D3 D25 1 0.68370 0.61191 0.13004 0.12294 -0.11333 D40 D24 R14 D42 R2 1 0.10564 -0.10099 -0.09534 -0.08854 0.08725 RFO step: Lambda0=3.158598595D-03 Lambda=-3.25546495D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.07578597 RMS(Int)= 0.01281741 Iteration 2 RMS(Cart)= 0.01102380 RMS(Int)= 0.00180082 Iteration 3 RMS(Cart)= 0.00016521 RMS(Int)= 0.00179181 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00179181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59424 -0.00095 0.00000 -0.01777 -0.01705 2.57720 R2 2.67072 -0.00577 0.00000 -0.01734 -0.01571 2.65501 R3 2.08815 0.00007 0.00000 -0.00567 -0.00567 2.08249 R4 2.07034 -0.00057 0.00000 0.00174 0.00174 2.07208 R5 5.88564 -0.01641 0.00000 -0.09572 -0.09697 5.78868 R6 2.06679 0.00194 0.00000 0.00341 0.00341 2.07021 R7 2.69695 -0.00232 0.00000 -0.03058 -0.02948 2.66747 R8 2.12144 -0.00126 0.00000 -0.00832 -0.00832 2.11313 R9 3.17367 -0.01776 0.00000 0.15526 0.15568 3.32935 R10 2.10131 0.00090 0.00000 0.00126 0.00126 2.10258 R11 2.08090 0.00003 0.00000 -0.00713 -0.00713 2.07377 R12 2.11810 -0.00112 0.00000 -0.00320 -0.00320 2.11491 R13 2.11540 -0.00099 0.00000 -0.00327 -0.00327 2.11213 R14 2.66266 -0.00158 0.00000 -0.02824 -0.02947 2.63319 R15 2.06557 -0.00018 0.00000 -0.00021 -0.00021 2.06537 R16 2.07150 -0.00028 0.00000 -0.00324 -0.00324 2.06826 A1 2.10460 0.00391 0.00000 0.02953 0.02758 2.13218 A2 2.07514 0.00095 0.00000 0.01263 0.00644 2.08158 A3 2.00137 0.00017 0.00000 0.03203 0.02619 2.02756 A4 2.13867 0.00155 0.00000 -0.00469 -0.00595 2.13272 A5 1.48589 -0.00376 0.00000 0.00582 0.00667 1.49256 A6 2.09511 0.00009 0.00000 0.02649 0.02380 2.11891 A7 1.85583 0.00184 0.00000 0.05274 0.05247 1.90830 A8 2.03118 -0.00028 0.00000 -0.00718 -0.00623 2.02494 A9 1.55052 -0.00473 0.00000 -0.12830 -0.12692 1.42360 A10 1.94608 0.00253 0.00000 0.03483 0.03415 1.98023 A11 1.95478 -0.00151 0.00000 -0.06048 -0.05978 1.89500 A12 2.01781 0.00010 0.00000 0.02114 0.01824 2.03605 A13 1.75864 -0.00023 0.00000 0.01176 0.01210 1.77074 A14 1.91581 0.00056 0.00000 0.02056 0.01993 1.93575 A15 1.85109 -0.00169 0.00000 -0.03254 -0.03293 1.81816 A16 2.12446 0.00267 0.00000 0.00419 0.00279 2.12725 A17 2.00815 0.00144 0.00000 0.04958 0.04323 2.05138 A18 2.05220 0.00066 0.00000 0.02120 0.01462 2.06683 A19 1.78348 -0.00262 0.00000 -0.03157 -0.03045 1.75303 A20 1.81365 -0.00165 0.00000 -0.01645 -0.01576 1.79789 A21 1.99898 0.00027 0.00000 -0.01985 -0.02154 1.97745 A22 1.91531 0.00046 0.00000 0.01009 0.00881 1.92412 A23 1.97555 0.00282 0.00000 0.02648 0.02597 2.00152 A24 1.96244 0.00018 0.00000 0.02374 0.02371 1.98615 A25 1.65531 0.00334 0.00000 0.03040 0.02688 1.68220 A26 1.73597 -0.00449 0.00000 -0.07601 -0.07460 1.66137 A27 1.64738 -0.00601 0.00000 -0.06623 -0.06458 1.58280 A28 2.12908 0.00169 0.00000 0.00516 0.00459 2.13367 A29 2.06717 0.00046 0.00000 0.02994 0.02934 2.09651 A30 2.02561 0.00040 0.00000 0.00584 0.00023 2.02584 D1 2.80960 -0.00180 0.00000 0.07993 0.08018 2.88978 D2 0.95455 -0.00174 0.00000 0.01389 0.01417 0.96872 D3 -0.54345 0.00597 0.00000 0.16296 0.16343 -0.38002 D4 -0.82685 0.00963 0.00000 0.25655 0.25639 -0.57046 D5 -2.68191 0.00969 0.00000 0.19051 0.19039 -2.49152 D6 2.10328 0.01740 0.00000 0.33958 0.33964 2.44292 D7 -0.26882 0.00007 0.00000 -0.00189 -0.00244 -0.27125 D8 2.39917 0.01097 0.00000 0.17332 0.17477 2.57395 D9 -2.93518 -0.01106 0.00000 -0.16632 -0.16824 -3.10342 D10 -0.26719 -0.00015 0.00000 0.00890 0.00897 -0.25822 D11 -0.80445 0.00229 0.00000 0.09601 0.09563 -0.70882 D12 -2.96131 0.00063 0.00000 0.09901 0.10015 -2.86117 D13 1.27369 0.00236 0.00000 0.12119 0.11922 1.39291 D14 -2.94276 0.00161 0.00000 0.09468 0.09402 -2.84874 D15 1.18356 -0.00005 0.00000 0.09768 0.09854 1.28210 D16 -0.86462 0.00168 0.00000 0.11986 0.11761 -0.74701 D17 1.29488 0.00318 0.00000 0.13641 0.13756 1.43244 D18 -0.86199 0.00152 0.00000 0.13941 0.14208 -0.71991 D19 -2.91017 0.00325 0.00000 0.16158 0.16115 -2.74902 D20 2.97511 0.00143 0.00000 0.03467 0.03486 3.00997 D21 0.31845 -0.00995 0.00000 -0.15185 -0.15116 0.16728 D22 -1.35219 0.00176 0.00000 0.03425 0.03334 -1.31884 D23 2.27433 -0.00962 0.00000 -0.15226 -0.15267 2.12166 D24 0.77081 -0.00168 0.00000 -0.04252 -0.04341 0.72739 D25 -1.88586 -0.01306 0.00000 -0.22903 -0.22943 -2.11529 D26 -2.91281 -0.00200 0.00000 0.06820 0.06916 -2.84365 D27 -0.92014 -0.00304 0.00000 0.06182 0.06284 -0.85730 D28 1.22746 -0.00383 0.00000 0.06810 0.06892 1.29638 D29 -0.84227 0.00016 0.00000 0.08893 0.08910 -0.75317 D30 1.15040 -0.00089 0.00000 0.08255 0.08278 1.23318 D31 -2.98518 -0.00168 0.00000 0.08883 0.08886 -2.89632 D32 1.15424 0.00010 0.00000 0.10512 0.10430 1.25854 D33 -3.13627 -0.00094 0.00000 0.09875 0.09798 -3.03829 D34 -0.98867 -0.00173 0.00000 0.10503 0.10406 -0.88461 D35 -0.20587 -0.00047 0.00000 -0.09287 -0.09242 -0.29829 D36 1.61500 -0.00324 0.00000 -0.16289 -0.16333 1.45167 D37 -1.91027 0.00449 0.00000 -0.03852 -0.03776 -1.94803 D38 -2.24115 0.00071 0.00000 -0.05674 -0.05591 -2.29707 D39 -0.42029 -0.00205 0.00000 -0.12676 -0.12682 -0.54711 D40 2.33763 0.00567 0.00000 -0.00240 -0.00125 2.33638 D41 1.85930 -0.00232 0.00000 -0.11103 -0.11123 1.74807 D42 -2.60302 -0.00508 0.00000 -0.18106 -0.18214 -2.78516 D43 0.15490 0.00264 0.00000 -0.05669 -0.05657 0.09833 Item Value Threshold Converged? Maximum Force 0.017764 0.000450 NO RMS Force 0.004891 0.000300 NO Maximum Displacement 0.282468 0.001800 NO RMS Displacement 0.081254 0.001200 NO Predicted change in Energy=-2.194264D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444678 -0.974840 -0.455088 2 6 0 -0.203144 -1.436589 -0.779614 3 6 0 -0.684831 1.346794 -0.148364 4 6 0 -1.716103 0.394803 -0.299066 5 1 0 -2.318583 -1.629797 -0.602508 6 1 0 -2.716904 0.748592 -0.577448 7 1 0 -1.048479 2.404030 -0.168959 8 1 0 0.072410 -2.492978 -0.677534 9 6 0 -0.046471 1.228162 1.489444 10 1 0 0.493681 2.205201 1.567864 11 1 0 -0.968660 1.244320 2.120747 12 6 0 0.752296 0.104086 1.689569 13 1 0 1.810112 0.083995 1.415430 14 1 0 0.409266 -0.704195 2.342940 15 1 0 0.535838 -0.792208 -1.268298 16 1 0 0.209080 1.221584 -0.798906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363794 0.000000 3 C 2.461997 2.894429 0.000000 4 C 1.404968 2.423627 1.411566 0.000000 5 H 1.102004 2.131614 3.425710 2.134026 0.000000 6 H 2.145635 3.336897 2.161314 1.097391 2.411644 7 H 3.414031 3.979679 1.118219 2.121236 4.251223 8 H 2.157727 1.096498 3.949340 3.417791 2.543140 9 C 3.254137 3.503437 1.761815 2.584749 4.207932 10 H 4.238187 4.388491 2.251931 3.412640 5.227481 11 H 3.433102 4.023106 2.289088 2.671300 4.183176 12 C 3.254279 3.063235 2.643417 3.183108 4.205980 13 H 3.900466 3.344189 3.203881 3.933229 4.904619 14 H 3.367391 3.265239 3.407374 3.564433 4.119899 15 H 2.148746 1.095506 2.705478 2.723902 3.048369 16 H 2.770813 2.690016 1.112636 2.154004 3.815498 6 7 8 9 10 6 H 0.000000 7 H 2.385578 0.000000 8 H 4.277625 5.049330 0.000000 9 C 3.410754 2.266493 4.307762 0.000000 10 H 4.126976 2.331168 5.224191 1.119160 0.000000 11 H 3.253054 2.567888 4.783472 1.117692 1.835051 12 C 4.194056 3.462175 3.579129 1.393422 2.120466 13 H 4.990705 4.008041 3.747119 2.182085 2.501148 14 H 4.517986 4.253907 3.526539 2.161054 3.012052 15 H 3.664925 3.732900 1.859136 3.467870 4.126748 16 H 2.972229 1.837516 3.719057 2.302585 2.578778 11 12 13 14 15 11 H 0.000000 12 C 2.108966 0.000000 13 H 3.092798 1.092946 0.000000 14 H 2.396824 1.094478 1.855771 0.000000 15 H 4.230436 3.098253 3.097403 3.614527 0.000000 16 H 3.148326 2.781437 2.959848 3.690514 2.093432 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 -1.557996 -0.007822 -0.445779 2 6 0 -1.547539 1.047704 0.417755 3 6 0 0.406915 -1.081167 0.578177 4 6 0 -0.713077 -1.118058 -0.280179 5 1 0 -2.425574 -0.152057 -1.109794 6 1 0 -1.091331 -2.096147 -0.603497 7 1 0 0.901760 -2.075588 0.707283 8 1 0 -2.024225 2.005102 0.175953 9 6 0 1.683933 -0.153890 -0.205006 10 1 0 2.568396 -0.474680 0.401078 11 1 0 1.731442 -0.604252 -1.226844 12 6 0 1.446573 1.219166 -0.206190 13 1 0 1.689740 1.853810 0.649746 14 1 0 1.234467 1.739076 -1.145651 15 1 0 -1.164497 0.945941 1.439056 16 1 0 0.266971 -0.576798 1.560005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9538849 2.9172891 2.1580956 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 139.4662489419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003925 -0.001894 -0.004176 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.156753809253 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0074 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 0.005051900 0.001126908 -0.025100451 2 6 -0.002931382 -0.002361902 0.012049715 3 6 -0.010042376 0.003152555 0.008059833 4 6 0.013318257 0.008685430 -0.022197208 5 1 -0.000387052 -0.006552270 0.016425836 6 1 -0.006590481 0.000791048 0.016790423 7 1 0.002267571 -0.002057213 -0.000017049 8 1 -0.002067838 -0.000123681 -0.004261013 9 6 0.001153041 -0.000365648 0.004650944 10 1 -0.001996128 -0.001492224 -0.008046115 11 1 -0.000183687 0.001107137 -0.004734422 12 6 -0.003841642 0.005300827 -0.000193731 13 1 -0.000913095 -0.001260738 -0.004954227 14 1 -0.002143808 -0.005495957 -0.007226014 15 1 0.005649375 0.001794504 0.009834066 16 1 0.003657346 -0.002248776 0.008919411 ------------------------------------------------------------------- Cartesian Forces: Max 0.025100451 RMS 0.007789672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011937294 RMS 0.003920217 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 --- -0.04981 -0.00089 0.00283 0.00812 0.01187 Eigenvalues --- 0.01336 0.01698 0.02147 0.02982 0.03083 Eigenvalues --- 0.03148 0.03247 0.03492 0.03618 0.03853 Eigenvalues --- 0.04107 0.04477 0.04584 0.04772 0.05147 Eigenvalues --- 0.05892 0.06348 0.06691 0.06808 0.07514 Eigenvalues --- 0.09087 0.15016 0.16589 0.26904 0.27516 Eigenvalues --- 0.29658 0.30950 0.31024 0.31901 0.32283 Eigenvalues --- 0.32436 0.33510 0.33920 0.37296 0.40672 Eigenvalues --- 0.40715 0.44807 Eigenvectors required to have negative eigenvalues: R5 R9 D6 D3 D40 1 0.68534 0.59960 0.12298 0.12017 0.11891 D25 D24 R14 R2 D42 1 -0.11703 -0.10798 -0.09988 0.09913 -0.09030 RFO step: Lambda0=4.010057729D-04 Lambda=-2.58339833D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.06837994 RMS(Int)= 0.00281214 Iteration 2 RMS(Cart)= 0.00290745 RMS(Int)= 0.00121181 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00121180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57720 -0.00393 0.00000 -0.02275 -0.02211 2.55509 R2 2.65501 0.00956 0.00000 0.05010 0.05078 2.70579 R3 2.08249 0.00200 0.00000 0.00116 0.00116 2.08364 R4 2.07208 -0.00080 0.00000 0.00205 0.00205 2.07413 R5 5.78868 -0.01091 0.00000 -0.17984 -0.18034 5.60834 R6 2.07021 0.00048 0.00000 0.00274 0.00274 2.07295 R7 2.66747 -0.00486 0.00000 -0.04665 -0.04649 2.62098 R8 2.11313 -0.00268 0.00000 -0.01301 -0.01301 2.10011 R9 3.32935 -0.01141 0.00000 0.07170 0.07189 3.40124 R10 2.10258 -0.00202 0.00000 -0.00771 -0.00771 2.09486 R11 2.07377 0.00201 0.00000 -0.00008 -0.00008 2.07368 R12 2.11491 -0.00283 0.00000 -0.01253 -0.01253 2.10237 R13 2.11213 -0.00251 0.00000 -0.01177 -0.01177 2.10037 R14 2.63319 -0.00340 0.00000 -0.03213 -0.03279 2.60040 R15 2.06537 0.00038 0.00000 0.00209 0.00209 2.06746 R16 2.06826 0.00042 0.00000 0.00061 0.00061 2.06887 A1 2.13218 0.00174 0.00000 0.01400 0.01315 2.14533 A2 2.08158 0.00026 0.00000 0.01840 0.01689 2.09847 A3 2.02756 0.00023 0.00000 -0.00719 -0.00876 2.01879 A4 2.13272 0.00095 0.00000 -0.00521 -0.00615 2.12657 A5 1.49256 -0.00251 0.00000 0.02006 0.02007 1.51263 A6 2.11891 -0.00037 0.00000 0.01584 0.01531 2.13422 A7 1.90830 0.00258 0.00000 0.04380 0.04390 1.95220 A8 2.02494 -0.00009 0.00000 -0.00799 -0.00679 2.01816 A9 1.42360 -0.00401 0.00000 -0.08279 -0.08234 1.34126 A10 1.98023 0.00279 0.00000 0.04186 0.04035 2.02057 A11 1.89500 -0.00064 0.00000 -0.03945 -0.03913 1.85586 A12 2.03605 0.00195 0.00000 0.03818 0.03414 2.07019 A13 1.77074 -0.00204 0.00000 -0.02156 -0.02095 1.74979 A14 1.93575 0.00084 0.00000 0.02542 0.02222 1.95796 A15 1.81816 -0.00429 0.00000 -0.06819 -0.06750 1.75067 A16 2.12725 0.00135 0.00000 -0.00828 -0.00995 2.11730 A17 2.05138 0.00001 0.00000 -0.00187 -0.00378 2.04760 A18 2.06683 0.00080 0.00000 0.03779 0.03629 2.10312 A19 1.75303 -0.00421 0.00000 -0.06897 -0.06769 1.68534 A20 1.79789 -0.00203 0.00000 -0.02288 -0.02150 1.77639 A21 1.97745 -0.00077 0.00000 -0.03543 -0.03598 1.94147 A22 1.92412 0.00055 0.00000 0.02140 0.01784 1.94196 A23 2.00152 0.00375 0.00000 0.04820 0.04547 2.04699 A24 1.98615 0.00145 0.00000 0.03730 0.03532 2.02147 A25 1.68220 0.00483 0.00000 0.04379 0.04128 1.72348 A26 1.66137 -0.00392 0.00000 -0.04917 -0.04793 1.61344 A27 1.58280 -0.00607 0.00000 -0.06927 -0.06842 1.51438 A28 2.13367 0.00060 0.00000 0.00293 0.00323 2.13691 A29 2.09651 0.00030 0.00000 0.01926 0.01944 2.11594 A30 2.02584 0.00029 0.00000 -0.00459 -0.00792 2.01793 D1 2.88978 -0.00106 0.00000 0.05107 0.05067 2.94045 D2 0.96872 -0.00265 0.00000 -0.01320 -0.01359 0.95513 D3 -0.38002 0.00366 0.00000 0.07601 0.07574 -0.30428 D4 -0.57046 0.00721 0.00000 0.14309 0.14318 -0.42728 D5 -2.49152 0.00562 0.00000 0.07882 0.07893 -2.41259 D6 2.44292 0.01194 0.00000 0.16803 0.16826 2.61118 D7 -0.27125 0.00005 0.00000 0.01467 0.01462 -0.25664 D8 2.57395 0.00845 0.00000 0.12698 0.12563 2.69958 D9 -3.10342 -0.00798 0.00000 -0.07893 -0.07820 3.10157 D10 -0.25822 0.00042 0.00000 0.03338 0.03282 -0.22540 D11 -0.70882 0.00127 0.00000 0.08790 0.08831 -0.62050 D12 -2.86117 0.00054 0.00000 0.08645 0.08783 -2.77334 D13 1.39291 0.00112 0.00000 0.10135 0.10048 1.49339 D14 -2.84874 0.00084 0.00000 0.08036 0.07979 -2.76895 D15 1.28210 0.00010 0.00000 0.07890 0.07930 1.36140 D16 -0.74701 0.00069 0.00000 0.09381 0.09196 -0.65505 D17 1.43244 0.00221 0.00000 0.11523 0.11588 1.54831 D18 -0.71991 0.00148 0.00000 0.11378 0.11539 -0.60452 D19 -2.74902 0.00207 0.00000 0.12868 0.12804 -2.62098 D20 3.00997 0.00280 0.00000 0.05075 0.05226 3.06223 D21 0.16728 -0.00554 0.00000 -0.05598 -0.05543 0.11185 D22 -1.31884 0.00143 0.00000 0.02322 0.02358 -1.29526 D23 2.12166 -0.00691 0.00000 -0.08350 -0.08411 2.03755 D24 0.72739 -0.00333 0.00000 -0.06935 -0.07046 0.65694 D25 -2.11529 -0.01167 0.00000 -0.17608 -0.17815 -2.29344 D26 -2.84365 -0.00093 0.00000 0.06446 0.06521 -2.77844 D27 -0.85730 -0.00236 0.00000 0.05739 0.05783 -0.79946 D28 1.29638 -0.00237 0.00000 0.06791 0.06741 1.36380 D29 -0.75317 0.00094 0.00000 0.08444 0.08470 -0.66847 D30 1.23318 -0.00049 0.00000 0.07737 0.07732 1.31051 D31 -2.89632 -0.00050 0.00000 0.08789 0.08691 -2.80942 D32 1.25854 -0.00038 0.00000 0.08059 0.08041 1.33895 D33 -3.03829 -0.00181 0.00000 0.07352 0.07304 -2.96525 D34 -0.88461 -0.00182 0.00000 0.08403 0.08262 -0.80199 D35 -0.29829 -0.00082 0.00000 -0.08176 -0.08215 -0.38044 D36 1.45167 -0.00221 0.00000 -0.11134 -0.11186 1.33981 D37 -1.94803 0.00336 0.00000 -0.02984 -0.02981 -1.97784 D38 -2.29707 0.00262 0.00000 -0.00049 0.00059 -2.29648 D39 -0.54711 0.00123 0.00000 -0.03007 -0.02912 -0.57623 D40 2.33638 0.00680 0.00000 0.05143 0.05293 2.38931 D41 1.74807 -0.00299 0.00000 -0.11051 -0.11170 1.63637 D42 -2.78516 -0.00437 0.00000 -0.14009 -0.14141 -2.92657 D43 0.09833 0.00120 0.00000 -0.05859 -0.05935 0.03897 Item Value Threshold Converged? Maximum Force 0.011937 0.000450 NO RMS Force 0.003920 0.000300 NO Maximum Displacement 0.259794 0.001800 NO RMS Displacement 0.068437 0.001200 NO Predicted change in Energy=-1.412006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425473 -0.953642 -0.454165 2 6 0 -0.192532 -1.437362 -0.726248 3 6 0 -0.680998 1.372430 -0.183676 4 6 0 -1.702435 0.445672 -0.330139 5 1 0 -2.308029 -1.610631 -0.526433 6 1 0 -2.729096 0.775775 -0.533038 7 1 0 -0.993775 2.438800 -0.174440 8 1 0 0.043475 -2.505435 -0.635627 9 6 0 -0.079499 1.200279 1.503939 10 1 0 0.394233 2.204523 1.573147 11 1 0 -1.028992 1.161855 2.080431 12 6 0 0.743321 0.104599 1.630527 13 1 0 1.779004 0.104667 1.277953 14 1 0 0.449102 -0.759498 2.234974 15 1 0 0.605317 -0.808542 -1.140181 16 1 0 0.261208 1.217468 -0.746816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352094 0.000000 3 C 2.457238 2.903087 0.000000 4 C 1.431841 2.445920 1.386963 0.000000 5 H 1.102616 2.131965 3.415167 2.152593 0.000000 6 H 2.167149 3.371863 2.161656 1.097347 2.423277 7 H 3.431220 3.996388 1.111332 2.121084 4.271891 8 H 2.144481 1.097585 3.970763 3.442464 2.518367 9 C 3.207054 3.455961 1.799856 2.562654 4.121890 10 H 4.170771 4.346820 2.221470 3.333477 5.125023 11 H 3.325162 3.915743 2.300353 2.603323 4.014767 12 C 3.188963 2.967803 2.631998 3.153136 4.111597 13 H 3.793273 3.206499 3.129728 3.850021 4.785593 14 H 3.283776 3.104840 3.416447 3.558278 3.993941 15 H 2.148436 1.096959 2.706686 2.748625 3.083443 16 H 2.764825 2.693404 1.108554 2.150624 3.827230 6 7 8 9 10 6 H 0.000000 7 H 2.430141 0.000000 8 H 4.296977 5.072873 0.000000 9 C 3.368953 2.277453 4.280793 0.000000 10 H 4.028960 2.243995 5.213964 1.112528 0.000000 11 H 3.141597 2.591576 4.687876 1.111466 1.835773 12 C 4.145983 3.424018 3.526687 1.376071 2.129515 13 H 4.904390 3.904604 3.672395 2.169209 2.532613 14 H 4.485520 4.256321 3.384255 2.157442 3.037506 15 H 3.741255 3.746329 1.857334 3.390532 4.060205 16 H 3.030299 1.842349 3.730922 2.276461 2.524718 11 12 13 14 15 11 H 0.000000 12 C 2.112179 0.000000 13 H 3.105875 1.094051 0.000000 14 H 2.429041 1.094799 1.852379 0.000000 15 H 4.114094 2.920564 2.838815 3.379124 0.000000 16 H 3.108220 2.668833 2.764367 3.582564 2.092335 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 -1.540073 -0.047856 -0.421108 2 6 0 -1.537144 1.028606 0.397048 3 6 0 0.438189 -1.089251 0.598693 4 6 0 -0.664717 -1.166191 -0.238769 5 1 0 -2.364749 -0.198627 -1.137307 6 1 0 -0.993058 -2.133389 -0.639880 7 1 0 1.009254 -2.033053 0.733533 8 1 0 -2.075142 1.950831 0.142587 9 6 0 1.662953 -0.094592 -0.267384 10 1 0 2.547003 -0.456557 0.302840 11 1 0 1.633065 -0.535284 -1.287312 12 6 0 1.364903 1.246276 -0.184845 13 1 0 1.549807 1.833926 0.719271 14 1 0 1.080695 1.820360 -1.072672 15 1 0 -1.080250 1.005476 1.394060 16 1 0 0.348698 -0.515631 1.543068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8860600 3.0362900 2.2045857 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 140.0351554001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.001205 -0.005014 -0.014558 Ang= 1.77 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) = 0.143907590631 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0067 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 -0.004101119 0.014850305 -0.018293791 2 6 0.000122557 -0.001483448 0.008027113 3 6 -0.008279197 0.007440177 -0.007447254 4 6 0.007629291 -0.015358063 -0.021423318 5 1 0.000746267 -0.003625309 0.012950513 6 1 -0.003601827 0.000450601 0.013858026 7 1 0.000344761 0.000371953 -0.001565211 8 1 -0.001140921 0.000249180 -0.003551589 9 6 0.004274293 0.000792710 0.018621005 10 1 0.000565225 0.000441834 -0.005983446 11 1 -0.000897197 0.000903743 -0.001006501 12 6 0.001015704 0.000071738 0.001411998 13 1 -0.000511239 -0.000084803 -0.002669908 14 1 -0.002828383 -0.004334099 -0.006933571 15 1 0.003413702 0.000789744 0.008645478 16 1 0.003248085 -0.001476262 0.005360458 ------------------------------------------------------------------- Cartesian Forces: Max 0.021423318 RMS 0.007349525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009511537 RMS 0.002961485 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 --- -0.05355 -0.01150 0.00390 0.00796 0.01257 Eigenvalues --- 0.01340 0.02112 0.02292 0.02937 0.03070 Eigenvalues --- 0.03101 0.03161 0.03477 0.03599 0.03881 Eigenvalues --- 0.03980 0.04419 0.04550 0.04732 0.05086 Eigenvalues --- 0.05820 0.06343 0.06653 0.06941 0.07948 Eigenvalues --- 0.08871 0.14932 0.16418 0.27234 0.27437 Eigenvalues --- 0.29605 0.30951 0.31025 0.31904 0.32282 Eigenvalues --- 0.32464 0.33499 0.33927 0.37281 0.40665 Eigenvalues --- 0.40736 0.44725 Eigenvectors required to have negative eigenvalues: R9 R5 D25 D6 D42 1 -0.65835 -0.55849 0.16708 -0.16345 0.13271 D3 D40 D24 R14 R2 1 -0.13145 -0.12796 0.12271 0.10360 -0.08727 RFO step: Lambda0=1.744740891D-03 Lambda=-2.52316635D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03608109 RMS(Int)= 0.00715738 Iteration 2 RMS(Cart)= 0.01015533 RMS(Int)= 0.00025673 Iteration 3 RMS(Cart)= 0.00001988 RMS(Int)= 0.00025646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55509 -0.00002 0.00000 0.01043 0.01059 2.56568 R2 2.70579 -0.00858 0.00000 -0.04566 -0.04559 2.66020 R3 2.08364 0.00071 0.00000 -0.00232 -0.00232 2.08132 R4 2.07413 -0.00078 0.00000 -0.00007 -0.00007 2.07406 R5 5.60834 -0.00643 0.00000 -0.27011 -0.27028 5.33806 R6 2.07295 -0.00033 0.00000 -0.00117 -0.00117 2.07178 R7 2.62098 0.00439 0.00000 0.00606 0.00601 2.62699 R8 2.10011 0.00025 0.00000 -0.00428 -0.00428 2.09583 R9 3.40124 0.00951 0.00000 0.07620 0.07638 3.47762 R10 2.09486 0.00024 0.00000 -0.00277 -0.00277 2.09209 R11 2.07368 0.00094 0.00000 -0.00115 -0.00115 2.07254 R12 2.10237 0.00027 0.00000 -0.00386 -0.00386 2.09852 R13 2.10037 0.00021 0.00000 -0.00339 -0.00339 2.09698 R14 2.60040 0.00079 0.00000 0.00363 0.00355 2.60395 R15 2.06746 0.00038 0.00000 0.00020 0.00020 2.06765 R16 2.06887 0.00035 0.00000 -0.00005 -0.00005 2.06882 A1 2.14533 0.00030 0.00000 -0.00275 -0.00240 2.14293 A2 2.09847 0.00032 0.00000 -0.00919 -0.00999 2.08848 A3 2.01879 0.00042 0.00000 0.02162 0.02097 2.03977 A4 2.12657 0.00055 0.00000 -0.00825 -0.00876 2.11781 A5 1.51263 0.00158 0.00000 0.03993 0.04005 1.55269 A6 2.13422 -0.00032 0.00000 0.00659 0.00684 2.14107 A7 1.95220 -0.00047 0.00000 -0.00050 -0.00035 1.95185 A8 2.01816 -0.00001 0.00000 -0.00061 -0.00066 2.01750 A9 1.34126 -0.00366 0.00000 -0.01784 -0.01807 1.32319 A10 2.02057 0.00187 0.00000 0.01716 0.01713 2.03771 A11 1.85586 -0.00084 0.00000 -0.02273 -0.02277 1.83310 A12 2.07019 0.00043 0.00000 -0.00279 -0.00338 2.06682 A13 1.74979 -0.00019 0.00000 0.01251 0.01260 1.76239 A14 1.95796 0.00012 0.00000 0.00792 0.00793 1.96589 A15 1.75067 -0.00247 0.00000 -0.01998 -0.02022 1.73045 A16 2.11730 0.00208 0.00000 -0.00507 -0.00501 2.11229 A17 2.04760 -0.00022 0.00000 0.02644 0.02588 2.07348 A18 2.10312 -0.00089 0.00000 -0.01296 -0.01359 2.08953 A19 1.68534 -0.00111 0.00000 -0.01116 -0.01103 1.67431 A20 1.77639 0.00029 0.00000 -0.00120 -0.00107 1.77532 A21 1.94147 -0.00361 0.00000 -0.02436 -0.02448 1.91699 A22 1.94196 0.00008 0.00000 0.00909 0.00888 1.95084 A23 2.04699 0.00274 0.00000 0.01383 0.01346 2.06045 A24 2.02147 0.00059 0.00000 0.00563 0.00544 2.02691 A25 1.72348 0.00307 0.00000 0.03931 0.03899 1.76247 A26 1.61344 -0.00227 0.00000 -0.01213 -0.01189 1.60155 A27 1.51438 -0.00486 0.00000 -0.03035 -0.03027 1.48411 A28 2.13691 0.00061 0.00000 -0.00330 -0.00345 2.13346 A29 2.11594 -0.00019 0.00000 0.00119 0.00169 2.11764 A30 2.01793 0.00021 0.00000 0.00221 0.00188 2.01980 D1 2.94045 0.00060 0.00000 0.02918 0.02919 2.96964 D2 0.95513 0.00002 0.00000 0.00544 0.00533 0.96046 D3 -0.30428 0.00329 0.00000 0.00156 0.00161 -0.30268 D4 -0.42728 0.00634 0.00000 0.08437 0.08414 -0.34313 D5 -2.41259 0.00576 0.00000 0.06062 0.06028 -2.35231 D6 2.61118 0.00903 0.00000 0.05675 0.05656 2.66773 D7 -0.25664 0.00100 0.00000 0.02829 0.02803 -0.22860 D8 2.69958 0.00677 0.00000 0.07792 0.07844 2.77802 D9 3.10157 -0.00449 0.00000 -0.02103 -0.02186 3.07970 D10 -0.22540 0.00128 0.00000 0.02860 0.02854 -0.19686 D11 -0.62050 0.00188 0.00000 0.01910 0.01897 -0.60153 D12 -2.77334 0.00127 0.00000 0.01906 0.01910 -2.75424 D13 1.49339 0.00107 0.00000 0.01695 0.01667 1.51007 D14 -2.76895 0.00068 0.00000 0.01063 0.01046 -2.75849 D15 1.36140 0.00007 0.00000 0.01058 0.01059 1.37200 D16 -0.65505 -0.00014 0.00000 0.00847 0.00817 -0.64689 D17 1.54831 0.00188 0.00000 0.01726 0.01717 1.56548 D18 -0.60452 0.00127 0.00000 0.01722 0.01729 -0.58723 D19 -2.62098 0.00106 0.00000 0.01511 0.01487 -2.60611 D20 3.06223 0.00113 0.00000 0.02641 0.02630 3.08852 D21 0.11185 -0.00491 0.00000 -0.02894 -0.02872 0.08313 D22 -1.29526 0.00129 0.00000 0.03586 0.03554 -1.25972 D23 2.03755 -0.00475 0.00000 -0.01949 -0.01948 2.01807 D24 0.65694 -0.00218 0.00000 -0.00680 -0.00696 0.64997 D25 -2.29344 -0.00822 0.00000 -0.06215 -0.06198 -2.35542 D26 -2.77844 -0.00171 0.00000 -0.01801 -0.01770 -2.79614 D27 -0.79946 -0.00187 0.00000 -0.01187 -0.01170 -0.81116 D28 1.36380 -0.00284 0.00000 -0.01841 -0.01817 1.34563 D29 -0.66847 -0.00004 0.00000 -0.00209 -0.00200 -0.67047 D30 1.31051 -0.00020 0.00000 0.00404 0.00400 1.31451 D31 -2.80942 -0.00117 0.00000 -0.00249 -0.00247 -2.81188 D32 1.33895 -0.00067 0.00000 0.00415 0.00404 1.34300 D33 -2.96525 -0.00083 0.00000 0.01029 0.01005 -2.95521 D34 -0.80199 -0.00180 0.00000 0.00376 0.00358 -0.79842 D35 -0.38044 -0.00029 0.00000 -0.00612 -0.00630 -0.38673 D36 1.33981 -0.00085 0.00000 0.00453 0.00435 1.34416 D37 -1.97784 0.00362 0.00000 0.00553 0.00542 -1.97242 D38 -2.29648 0.00197 0.00000 0.01658 0.01668 -2.27980 D39 -0.57623 0.00142 0.00000 0.02724 0.02732 -0.54891 D40 2.38931 0.00588 0.00000 0.02823 0.02839 2.41770 D41 1.63637 -0.00214 0.00000 -0.02154 -0.02165 1.61472 D42 -2.92657 -0.00269 0.00000 -0.01089 -0.01101 -2.93757 D43 0.03897 0.00177 0.00000 -0.00989 -0.00994 0.02903 Item Value Threshold Converged? Maximum Force 0.009512 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.162784 0.001800 NO RMS Displacement 0.045358 0.001200 NO Predicted change in Energy=-7.520850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420562 -0.923955 -0.442484 2 6 0 -0.167295 -1.397712 -0.662070 3 6 0 -0.695369 1.389986 -0.216180 4 6 0 -1.710923 0.450560 -0.352667 5 1 0 -2.279234 -1.612155 -0.488497 6 1 0 -2.741947 0.784858 -0.520201 7 1 0 -1.000018 2.456323 -0.204206 8 1 0 0.063116 -2.466850 -0.570077 9 6 0 -0.080943 1.181705 1.505945 10 1 0 0.401129 2.179554 1.577257 11 1 0 -1.029543 1.140828 2.080280 12 6 0 0.724048 0.066030 1.583447 13 1 0 1.755311 0.063841 1.217841 14 1 0 0.421877 -0.815142 2.158557 15 1 0 0.642203 -0.770790 -1.054040 16 1 0 0.252981 1.223877 -0.762699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357698 0.000000 3 C 2.435455 2.872097 0.000000 4 C 1.407717 2.427885 1.390144 0.000000 5 H 1.101387 2.129883 3.405237 2.143880 0.000000 6 H 2.161513 3.378250 2.155712 1.096738 2.441471 7 H 3.414661 3.969465 1.109067 2.133192 4.274310 8 H 2.144320 1.097547 3.946610 3.421369 2.494747 9 C 3.166190 3.370629 1.840276 2.577953 4.076265 10 H 4.126703 4.258465 2.245471 3.342871 5.082198 11 H 3.283377 3.835120 2.333984 2.619156 3.967274 12 C 3.111883 2.824779 2.646934 3.134562 4.016087 13 H 3.717336 3.060492 3.133832 3.825025 4.690213 14 H 3.189332 2.939804 3.427857 3.529459 3.864987 15 H 2.156957 1.096339 2.675830 2.742412 3.092334 16 H 2.741618 2.656970 1.107087 2.150131 3.811873 6 7 8 9 10 6 H 0.000000 7 H 2.434741 0.000000 8 H 4.294703 5.049926 0.000000 9 C 3.368041 2.322491 4.200307 0.000000 10 H 4.027833 2.283292 5.129753 1.110487 0.000000 11 H 3.133935 2.636337 4.607998 1.109673 1.838153 12 C 4.117666 3.446970 3.389687 1.377951 2.138060 13 H 4.875037 3.916379 3.530520 2.168975 2.537564 14 H 4.443595 4.278659 3.209718 2.160123 3.050664 15 H 3.762646 3.719324 1.856390 3.299804 3.960603 16 H 3.036633 1.844138 3.700625 2.293476 2.531928 11 12 13 14 15 11 H 0.000000 12 C 2.115920 0.000000 13 H 3.107912 1.094156 0.000000 14 H 2.436918 1.094771 1.853539 0.000000 15 H 4.033979 2.768267 2.664031 3.220449 0.000000 16 H 3.119984 2.658367 2.743213 3.566492 2.053064 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 -1.515281 -0.038972 -0.407103 2 6 0 -1.446751 1.050209 0.400567 3 6 0 0.416850 -1.125947 0.601261 4 6 0 -0.692767 -1.168372 -0.235070 5 1 0 -2.340418 -0.129696 -1.130962 6 1 0 -1.009817 -2.124078 -0.669744 7 1 0 0.985028 -2.070330 0.725130 8 1 0 -1.980050 1.977505 0.154961 9 6 0 1.648396 -0.090619 -0.292049 10 1 0 2.534209 -0.456176 0.269096 11 1 0 1.603435 -0.518945 -1.314736 12 6 0 1.311947 1.240599 -0.176248 13 1 0 1.498085 1.812277 0.737926 14 1 0 0.992853 1.824814 -1.045382 15 1 0 -0.964280 1.027803 1.384781 16 1 0 0.346594 -0.544566 1.540784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8117203 3.1772960 2.2624840 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 140.5548556401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003885 -0.004326 0.004870 Ang= -0.87 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) = 0.137400460756 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 0.003116409 -0.006047747 -0.018163069 2 6 -0.000715071 -0.000881615 0.009693386 3 6 -0.009592246 0.005374299 -0.008384206 4 6 0.005425722 0.007915050 -0.015541057 5 1 -0.000695028 -0.003063178 0.010540260 6 1 -0.004146288 -0.000198873 0.012138063 7 1 0.000315294 -0.000264402 -0.000303679 8 1 -0.000268011 0.000455342 -0.002034652 9 6 0.006580505 -0.002558857 0.017824607 10 1 0.000307334 0.000179648 -0.006147501 11 1 -0.001044756 0.001156563 -0.001616704 12 6 -0.001917615 0.000962067 -0.001619624 13 1 -0.000408533 0.000012960 -0.002157131 14 1 -0.002748071 -0.003541343 -0.006537625 15 1 0.002486540 0.000724175 0.007276745 16 1 0.003303814 -0.000224089 0.005032187 ------------------------------------------------------------------- Cartesian Forces: Max 0.018163069 RMS 0.006237984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011167372 RMS 0.002873650 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 --- -0.05258 -0.00916 0.00164 0.00789 0.01258 Eigenvalues --- 0.01377 0.02102 0.02441 0.02918 0.03077 Eigenvalues --- 0.03095 0.03179 0.03484 0.03572 0.03912 Eigenvalues --- 0.03936 0.04442 0.04503 0.04719 0.05089 Eigenvalues --- 0.05918 0.06356 0.06664 0.06942 0.08032 Eigenvalues --- 0.08842 0.15044 0.16594 0.27410 0.28303 Eigenvalues --- 0.29606 0.30952 0.31027 0.31942 0.32283 Eigenvalues --- 0.32561 0.33505 0.33928 0.37548 0.40668 Eigenvalues --- 0.40795 0.45552 Eigenvectors required to have negative eigenvalues: R9 R5 D25 D6 D42 1 -0.68934 -0.49519 0.18266 -0.17454 0.13821 D40 D3 D24 R14 D23 1 -0.13224 -0.13041 0.12550 0.10241 0.08453 RFO step: Lambda0=1.991771309D-03 Lambda=-2.43556280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03829153 RMS(Int)= 0.00819151 Iteration 2 RMS(Cart)= 0.01163164 RMS(Int)= 0.00022445 Iteration 3 RMS(Cart)= 0.00002634 RMS(Int)= 0.00022393 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56568 -0.00158 0.00000 -0.00340 -0.00351 2.56216 R2 2.66020 0.01117 0.00000 0.02897 0.02889 2.68909 R3 2.08132 0.00202 0.00000 -0.00132 -0.00132 2.08000 R4 2.07406 -0.00067 0.00000 -0.00059 -0.00059 2.07348 R5 5.33806 -0.00775 0.00000 -0.28012 -0.28023 5.05783 R6 2.07178 -0.00035 0.00000 -0.00095 -0.00095 2.07083 R7 2.62699 0.00078 0.00000 -0.01291 -0.01285 2.61414 R8 2.09583 -0.00034 0.00000 -0.00349 -0.00349 2.09234 R9 3.47762 0.00777 0.00000 0.03743 0.03760 3.51522 R10 2.09209 0.00038 0.00000 -0.00085 -0.00085 2.09124 R11 2.07254 0.00198 0.00000 -0.00092 -0.00092 2.07162 R12 2.09852 -0.00010 0.00000 -0.00306 -0.00306 2.09545 R13 2.09698 0.00001 0.00000 -0.00278 -0.00278 2.09420 R14 2.60395 -0.00144 0.00000 -0.00854 -0.00842 2.59553 R15 2.06765 0.00034 0.00000 0.00074 0.00074 2.06839 R16 2.06882 0.00017 0.00000 -0.00044 -0.00044 2.06838 A1 2.14293 0.00058 0.00000 -0.00243 -0.00239 2.14054 A2 2.08848 0.00025 0.00000 0.01254 0.01208 2.10056 A3 2.03977 0.00001 0.00000 -0.00359 -0.00405 2.03572 A4 2.11781 0.00066 0.00000 -0.00508 -0.00521 2.11260 A5 1.55269 0.00049 0.00000 0.02926 0.02913 1.58181 A6 2.14107 -0.00027 0.00000 0.00169 0.00194 2.14301 A7 1.95185 -0.00016 0.00000 -0.00678 -0.00654 1.94530 A8 2.01750 -0.00005 0.00000 0.00307 0.00294 2.02044 A9 1.32319 -0.00324 0.00000 -0.02190 -0.02200 1.30119 A10 2.03771 0.00192 0.00000 0.01463 0.01440 2.05211 A11 1.83310 -0.00204 0.00000 -0.02541 -0.02532 1.80778 A12 2.06682 0.00114 0.00000 0.00490 0.00449 2.07131 A13 1.76239 0.00038 0.00000 0.00913 0.00930 1.77170 A14 1.96589 -0.00015 0.00000 0.00372 0.00363 1.96952 A15 1.73045 -0.00270 0.00000 -0.01773 -0.01787 1.71258 A16 2.11229 0.00051 0.00000 -0.01289 -0.01268 2.09962 A17 2.07348 -0.00041 0.00000 -0.00550 -0.00596 2.06752 A18 2.08953 0.00057 0.00000 0.02297 0.02256 2.11209 A19 1.67431 -0.00213 0.00000 -0.01184 -0.01173 1.66258 A20 1.77532 -0.00054 0.00000 -0.00875 -0.00882 1.76650 A21 1.91699 -0.00161 0.00000 -0.01800 -0.01775 1.89924 A22 1.95084 0.00027 0.00000 0.00510 0.00485 1.95569 A23 2.06045 0.00235 0.00000 0.01340 0.01293 2.07338 A24 2.02691 0.00043 0.00000 0.00916 0.00899 2.03589 A25 1.76247 0.00527 0.00000 0.04924 0.04927 1.81174 A26 1.60155 -0.00266 0.00000 -0.01834 -0.01839 1.58315 A27 1.48411 -0.00585 0.00000 -0.03847 -0.03851 1.44560 A28 2.13346 0.00018 0.00000 -0.00311 -0.00315 2.13031 A29 2.11764 0.00016 0.00000 0.00663 0.00726 2.12490 A30 2.01980 0.00013 0.00000 -0.00284 -0.00344 2.01636 D1 2.96964 -0.00115 0.00000 0.00788 0.00763 2.97727 D2 0.96046 -0.00146 0.00000 -0.00207 -0.00249 0.95797 D3 -0.30268 0.00206 0.00000 0.00492 0.00477 -0.29790 D4 -0.34313 0.00479 0.00000 0.05373 0.05376 -0.28938 D5 -2.35231 0.00448 0.00000 0.04378 0.04363 -2.30868 D6 2.66773 0.00800 0.00000 0.05076 0.05090 2.71863 D7 -0.22860 0.00176 0.00000 0.03595 0.03593 -0.19267 D8 2.77802 0.00749 0.00000 0.07668 0.07641 2.85443 D9 3.07970 -0.00405 0.00000 -0.01018 -0.01007 3.06963 D10 -0.19686 0.00168 0.00000 0.03055 0.03041 -0.16645 D11 -0.60153 0.00133 0.00000 0.00049 0.00043 -0.60110 D12 -2.75424 0.00095 0.00000 0.00024 0.00041 -2.75383 D13 1.51007 0.00055 0.00000 0.00129 0.00085 1.51091 D14 -2.75849 0.00041 0.00000 -0.00596 -0.00593 -2.76441 D15 1.37200 0.00003 0.00000 -0.00622 -0.00595 1.36604 D16 -0.64689 -0.00036 0.00000 -0.00516 -0.00551 -0.65240 D17 1.56548 0.00151 0.00000 -0.00280 -0.00287 1.56261 D18 -0.58723 0.00113 0.00000 -0.00306 -0.00289 -0.59012 D19 -2.60611 0.00074 0.00000 -0.00200 -0.00246 -2.60856 D20 3.08852 0.00247 0.00000 0.02425 0.02457 3.11309 D21 0.08313 -0.00324 0.00000 -0.01464 -0.01470 0.06843 D22 -1.25972 0.00253 0.00000 0.02609 0.02628 -1.23344 D23 2.01807 -0.00318 0.00000 -0.01281 -0.01298 2.00508 D24 0.64997 -0.00162 0.00000 -0.01041 -0.01023 0.63974 D25 -2.35542 -0.00733 0.00000 -0.04930 -0.04950 -2.40492 D26 -2.79614 -0.00154 0.00000 -0.02109 -0.02072 -2.81686 D27 -0.81116 -0.00195 0.00000 -0.02079 -0.02052 -0.83168 D28 1.34563 -0.00254 0.00000 -0.02386 -0.02341 1.32222 D29 -0.67047 -0.00005 0.00000 -0.01092 -0.01083 -0.68130 D30 1.31451 -0.00047 0.00000 -0.01062 -0.01063 1.30388 D31 -2.81188 -0.00106 0.00000 -0.01368 -0.01352 -2.82540 D32 1.34300 -0.00089 0.00000 -0.00969 -0.00979 1.33321 D33 -2.95521 -0.00131 0.00000 -0.00939 -0.00959 -2.96479 D34 -0.79842 -0.00190 0.00000 -0.01246 -0.01248 -0.81089 D35 -0.38673 -0.00098 0.00000 0.00388 0.00398 -0.38276 D36 1.34416 -0.00064 0.00000 0.01359 0.01359 1.35775 D37 -1.97242 0.00272 0.00000 0.01812 0.01804 -1.95439 D38 -2.27980 0.00151 0.00000 0.02364 0.02385 -2.25595 D39 -0.54891 0.00185 0.00000 0.03334 0.03346 -0.51545 D40 2.41770 0.00521 0.00000 0.03788 0.03791 2.45560 D41 1.61472 -0.00254 0.00000 -0.01429 -0.01422 1.60050 D42 -2.93757 -0.00220 0.00000 -0.00458 -0.00460 -2.94218 D43 0.02903 0.00117 0.00000 -0.00005 -0.00016 0.02887 Item Value Threshold Converged? Maximum Force 0.011167 0.000450 NO RMS Force 0.002874 0.000300 NO Maximum Displacement 0.171597 0.001800 NO RMS Displacement 0.049038 0.001200 NO Predicted change in Energy=-6.849443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401161 -0.912513 -0.428209 2 6 0 -0.135722 -1.367242 -0.601949 3 6 0 -0.707652 1.412991 -0.238626 4 6 0 -1.715939 0.473474 -0.358232 5 1 0 -2.251413 -1.611093 -0.452072 6 1 0 -2.760144 0.779429 -0.491640 7 1 0 -1.001566 2.480243 -0.215857 8 1 0 0.101288 -2.433714 -0.500014 9 6 0 -0.081520 1.163333 1.495122 10 1 0 0.418686 2.150451 1.565666 11 1 0 -1.031302 1.136457 2.065473 12 6 0 0.689414 0.027096 1.528441 13 1 0 1.718707 0.012298 1.156457 14 1 0 0.369805 -0.870125 2.067752 15 1 0 0.678526 -0.731136 -0.966954 16 1 0 0.244822 1.241010 -0.775151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355839 0.000000 3 C 2.434105 2.861608 0.000000 4 C 1.423005 2.438179 1.383343 0.000000 5 H 1.100688 2.134965 3.402035 2.154289 0.000000 6 H 2.171065 3.392337 2.162901 1.096253 2.444375 7 H 3.422800 3.962561 1.107218 2.134881 4.284501 8 H 2.139290 1.097237 3.939523 3.431350 2.492831 9 C 3.122466 3.287013 1.860175 2.565570 4.024605 10 H 4.082785 4.168943 2.251212 3.327200 5.034870 11 H 3.248619 3.766393 2.343095 2.604347 3.921191 12 C 3.013610 2.676488 2.644810 3.089419 3.905709 13 H 3.619394 2.904139 3.129762 3.782030 4.580897 14 H 3.060708 2.762242 3.419489 3.470012 3.710705 15 H 2.155978 1.095837 2.655038 2.748652 3.102253 16 H 2.732635 2.641551 1.106636 2.146512 3.803954 6 7 8 9 10 6 H 0.000000 7 H 2.461995 0.000000 8 H 4.302574 5.044205 0.000000 9 C 3.357027 2.346953 4.117370 0.000000 10 H 4.027055 2.302109 5.038090 1.108867 0.000000 11 H 3.107281 2.647850 4.539891 1.108200 1.838602 12 C 4.067699 3.452523 3.242855 1.373493 2.140868 13 H 4.833716 3.920954 3.367924 2.163422 2.535588 14 H 4.366702 4.280244 3.018333 2.160220 3.062411 15 H 3.785786 3.701325 1.857420 3.198203 3.845156 16 H 3.053401 1.844448 3.687805 2.294923 2.517287 11 12 13 14 15 11 H 0.000000 12 C 2.116589 0.000000 13 H 3.106862 1.094547 0.000000 14 H 2.447341 1.094537 1.851665 0.000000 15 H 3.950573 2.608070 2.478617 3.053533 0.000000 16 H 3.115858 2.641549 2.722715 3.543248 2.028361 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 -1.494625 -0.060457 -0.388042 2 6 0 -1.397171 1.033112 0.407514 3 6 0 0.445729 -1.147502 0.601011 4 6 0 -0.658026 -1.200823 -0.231168 5 1 0 -2.314645 -0.146535 -1.117199 6 1 0 -0.959163 -2.139590 -0.710546 7 1 0 1.049573 -2.068999 0.711220 8 1 0 -1.944619 1.954489 0.172368 9 6 0 1.626792 -0.036592 -0.310703 10 1 0 2.526890 -0.365503 0.247174 11 1 0 1.587379 -0.470201 -1.329790 12 6 0 1.204377 1.263542 -0.177665 13 1 0 1.373395 1.838467 0.738266 14 1 0 0.821616 1.834744 -1.029272 15 1 0 -0.878625 1.020362 1.372815 16 1 0 0.375740 -0.564916 1.539275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7380383 3.3439050 2.3272200 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 141.1712815213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 -0.002798 -0.005680 -0.011877 Ang= -1.54 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) = 0.131345089566 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003334458 0.009147634 -0.014882203 2 6 0.000879547 0.000686482 0.011289246 3 6 -0.007519664 0.008024432 -0.009976977 4 6 0.004578898 -0.011560516 -0.016241685 5 1 -0.000359809 -0.002431381 0.008778406 6 1 -0.002789422 0.000294185 0.010859311 7 1 0.000053111 0.000053411 0.000057192 8 1 0.000488672 0.000237095 -0.001449285 9 6 0.005126318 0.000206099 0.018580804 10 1 0.000627613 0.000334861 -0.005459318 11 1 -0.001206180 0.001211527 -0.000975171 12 6 0.000754746 -0.004368791 -0.003047025 13 1 0.000056287 0.000165019 -0.001505708 14 1 -0.002756389 -0.002793858 -0.005434801 15 1 0.002271509 0.000295212 0.005221606 16 1 0.003129221 0.000498591 0.004185608 ------------------------------------------------------------------- Cartesian Forces: Max 0.018580804 RMS 0.006186596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010489156 RMS 0.002598652 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 --- -0.05192 -0.00840 0.00240 0.00790 0.01293 Eigenvalues --- 0.01372 0.02091 0.02524 0.02901 0.03053 Eigenvalues --- 0.03091 0.03177 0.03494 0.03551 0.03866 Eigenvalues --- 0.03944 0.04425 0.04461 0.04730 0.05102 Eigenvalues --- 0.05973 0.06387 0.06666 0.06911 0.08205 Eigenvalues --- 0.08792 0.15173 0.16760 0.27399 0.29298 Eigenvalues --- 0.29640 0.30952 0.31029 0.31984 0.32284 Eigenvalues --- 0.32681 0.33513 0.33929 0.37806 0.40667 Eigenvalues --- 0.40861 0.45888 Eigenvectors required to have negative eigenvalues: R9 R5 D25 D6 D42 1 -0.69395 -0.45701 0.19205 -0.18501 0.14149 D40 D3 D24 R14 D23 1 -0.13898 -0.13636 0.13285 0.11017 0.08722 RFO step: Lambda0=1.621524130D-03 Lambda=-2.29628674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.03691367 RMS(Int)= 0.00788101 Iteration 2 RMS(Cart)= 0.01120961 RMS(Int)= 0.00023645 Iteration 3 RMS(Cart)= 0.00002397 RMS(Int)= 0.00023603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56216 0.00142 0.00000 0.01009 0.01033 2.57249 R2 2.68909 -0.00444 0.00000 -0.03106 -0.03090 2.65819 R3 2.08000 0.00163 0.00000 0.00175 0.00175 2.08175 R4 2.07348 -0.00026 0.00000 -0.00011 -0.00011 2.07336 R5 5.05783 -0.00843 0.00000 -0.27716 -0.27740 4.78043 R6 2.07083 0.00012 0.00000 -0.00006 -0.00006 2.07077 R7 2.61414 0.00546 0.00000 0.01132 0.01128 2.62542 R8 2.09234 0.00004 0.00000 -0.00408 -0.00408 2.08825 R9 3.51522 0.01049 0.00000 0.06276 0.06296 3.57818 R10 2.09124 0.00059 0.00000 -0.00122 -0.00122 2.09002 R11 2.07162 0.00142 0.00000 0.00098 0.00098 2.07259 R12 2.09545 0.00023 0.00000 -0.00335 -0.00335 2.09210 R13 2.09420 0.00050 0.00000 -0.00183 -0.00183 2.09237 R14 2.59553 0.00251 0.00000 0.01002 0.00983 2.60535 R15 2.06839 0.00056 0.00000 0.00011 0.00011 2.06850 R16 2.06838 0.00042 0.00000 0.00017 0.00017 2.06855 A1 2.14054 0.00059 0.00000 -0.00329 -0.00295 2.13760 A2 2.10056 -0.00034 0.00000 -0.00951 -0.01016 2.09040 A3 2.03572 0.00025 0.00000 0.01751 0.01695 2.05267 A4 2.11260 0.00067 0.00000 -0.00519 -0.00511 2.10749 A5 1.58181 0.00248 0.00000 0.05079 0.05115 1.63297 A6 2.14301 -0.00001 0.00000 0.00804 0.00805 2.15106 A7 1.94530 -0.00181 0.00000 -0.02840 -0.02838 1.91692 A8 2.02044 -0.00047 0.00000 -0.00485 -0.00510 2.01534 A9 1.30119 -0.00252 0.00000 -0.00995 -0.01042 1.29077 A10 2.05211 0.00186 0.00000 0.01195 0.01195 2.06406 A11 1.80778 -0.00133 0.00000 -0.01393 -0.01409 1.79369 A12 2.07131 0.00072 0.00000 0.00314 0.00274 2.07405 A13 1.77170 0.00011 0.00000 0.00642 0.00640 1.77810 A14 1.96952 -0.00025 0.00000 0.00385 0.00376 1.97327 A15 1.71258 -0.00251 0.00000 -0.02234 -0.02218 1.69040 A16 2.09962 0.00143 0.00000 -0.00454 -0.00454 2.09508 A17 2.06752 -0.00024 0.00000 0.01530 0.01481 2.08233 A18 2.11209 -0.00076 0.00000 -0.00684 -0.00731 2.10478 A19 1.66258 -0.00134 0.00000 -0.01052 -0.01041 1.65217 A20 1.76650 -0.00014 0.00000 -0.01004 -0.00990 1.75660 A21 1.89924 -0.00223 0.00000 -0.01187 -0.01201 1.88723 A22 1.95569 0.00016 0.00000 0.00619 0.00597 1.96166 A23 2.07338 0.00229 0.00000 0.00975 0.00961 2.08299 A24 2.03589 0.00012 0.00000 0.00613 0.00593 2.04183 A25 1.81174 0.00282 0.00000 0.03321 0.03268 1.84442 A26 1.58315 -0.00150 0.00000 -0.00665 -0.00635 1.57680 A27 1.44560 -0.00411 0.00000 -0.02665 -0.02636 1.41924 A28 2.13031 0.00066 0.00000 -0.00318 -0.00333 2.12698 A29 2.12490 -0.00036 0.00000 -0.00290 -0.00253 2.12237 A30 2.01636 0.00011 0.00000 0.00586 0.00567 2.02203 D1 2.97727 -0.00058 0.00000 -0.00419 -0.00404 2.97323 D2 0.95797 -0.00027 0.00000 -0.00258 -0.00286 0.95511 D3 -0.29790 0.00110 0.00000 -0.02321 -0.02324 -0.32114 D4 -0.28938 0.00431 0.00000 0.04314 0.04303 -0.24635 D5 -2.30868 0.00463 0.00000 0.04476 0.04421 -2.26448 D6 2.71863 0.00599 0.00000 0.02413 0.02383 2.74246 D7 -0.19267 0.00161 0.00000 0.03300 0.03264 -0.16003 D8 2.85443 0.00657 0.00000 0.07941 0.07951 2.93394 D9 3.06963 -0.00308 0.00000 -0.01093 -0.01167 3.05795 D10 -0.16645 0.00189 0.00000 0.03548 0.03519 -0.13126 D11 -0.60110 0.00206 0.00000 0.01397 0.01371 -0.58740 D12 -2.75383 0.00132 0.00000 0.01344 0.01322 -2.74061 D13 1.51091 0.00082 0.00000 0.00539 0.00502 1.51594 D14 -2.76441 0.00063 0.00000 0.00319 0.00332 -2.76110 D15 1.36604 -0.00011 0.00000 0.00266 0.00283 1.36888 D16 -0.65240 -0.00061 0.00000 -0.00539 -0.00537 -0.65776 D17 1.56261 0.00168 0.00000 0.00760 0.00756 1.57016 D18 -0.59012 0.00094 0.00000 0.00708 0.00707 -0.58305 D19 -2.60856 0.00044 0.00000 -0.00097 -0.00113 -2.60969 D20 3.11309 0.00238 0.00000 0.04075 0.04068 -3.12941 D21 0.06843 -0.00274 0.00000 -0.00808 -0.00801 0.06042 D22 -1.23344 0.00251 0.00000 0.04497 0.04465 -1.18879 D23 2.00508 -0.00261 0.00000 -0.00385 -0.00404 2.00104 D24 0.63974 -0.00110 0.00000 0.01011 0.00990 0.64964 D25 -2.40492 -0.00622 0.00000 -0.03871 -0.03879 -2.44371 D26 -2.81686 -0.00177 0.00000 -0.02780 -0.02767 -2.84454 D27 -0.83168 -0.00198 0.00000 -0.02597 -0.02587 -0.85755 D28 1.32222 -0.00294 0.00000 -0.02979 -0.02969 1.29253 D29 -0.68130 -0.00020 0.00000 -0.01746 -0.01747 -0.69877 D30 1.30388 -0.00041 0.00000 -0.01563 -0.01567 1.28821 D31 -2.82540 -0.00137 0.00000 -0.01945 -0.01949 -2.84490 D32 1.33321 -0.00117 0.00000 -0.01833 -0.01843 1.31477 D33 -2.96479 -0.00138 0.00000 -0.01649 -0.01663 -2.98143 D34 -0.81089 -0.00235 0.00000 -0.02032 -0.02045 -0.83135 D35 -0.38276 -0.00059 0.00000 0.00154 0.00147 -0.38129 D36 1.35775 -0.00029 0.00000 0.01471 0.01459 1.37234 D37 -1.95439 0.00269 0.00000 0.01371 0.01373 -1.94065 D38 -2.25595 0.00140 0.00000 0.01770 0.01776 -2.23819 D39 -0.51545 0.00170 0.00000 0.03088 0.03088 -0.48457 D40 2.45560 0.00469 0.00000 0.02987 0.03002 2.48563 D41 1.60050 -0.00225 0.00000 -0.01580 -0.01590 1.58460 D42 -2.94218 -0.00195 0.00000 -0.00263 -0.00278 -2.94496 D43 0.02887 0.00103 0.00000 -0.00364 -0.00364 0.02523 Item Value Threshold Converged? Maximum Force 0.010489 0.000450 NO RMS Force 0.002599 0.000300 NO Maximum Displacement 0.178255 0.001800 NO RMS Displacement 0.046811 0.001200 NO Predicted change in Energy=-6.568383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398028 -0.888302 -0.422581 2 6 0 -0.114098 -1.326804 -0.533888 3 6 0 -0.726177 1.433125 -0.264333 4 6 0 -1.728555 0.478366 -0.382050 5 1 0 -2.226864 -1.613856 -0.435047 6 1 0 -2.777400 0.780488 -0.489520 7 1 0 -1.019743 2.497690 -0.223478 8 1 0 0.129038 -2.388994 -0.405685 9 6 0 -0.073878 1.141171 1.489113 10 1 0 0.440213 2.119247 1.557898 11 1 0 -1.022552 1.122188 2.059749 12 6 0 0.674726 -0.016553 1.481145 13 1 0 1.701239 -0.038374 1.101735 14 1 0 0.336356 -0.921979 1.994876 15 1 0 0.708267 -0.694398 -0.886823 16 1 0 0.232286 1.267947 -0.790903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361304 0.000000 3 C 2.421869 2.839808 0.000000 4 C 1.406653 2.426554 1.389310 0.000000 5 H 1.101614 2.134466 3.400779 2.151398 0.000000 6 H 2.166104 3.396443 2.164292 1.096770 2.457426 7 H 3.412871 3.942500 1.105056 2.145980 4.290305 8 H 2.141096 1.097177 3.919179 3.416571 2.480318 9 C 3.086537 3.191403 1.893490 2.584283 3.990979 10 H 4.043115 4.069165 2.269748 3.340575 5.002118 11 H 3.216366 3.681005 2.363446 2.622084 3.893624 12 C 2.946257 2.529696 2.666606 3.080941 3.826538 13 H 3.556877 2.762384 3.150206 3.772548 4.502648 14 H 2.975453 2.600277 3.432131 3.445954 3.599071 15 H 2.165548 1.095804 2.640356 2.751049 3.108777 16 H 2.728185 2.630356 1.105988 2.153020 3.805107 6 7 8 9 10 6 H 0.000000 7 H 2.471623 0.000000 8 H 4.301166 5.023204 0.000000 9 C 3.369587 2.380709 4.011670 0.000000 10 H 4.041934 2.334093 4.927142 1.107093 0.000000 11 H 3.113683 2.665547 4.442175 1.107234 1.840017 12 C 4.054130 3.478273 3.079997 1.378693 2.150007 13 H 4.822949 3.948614 3.204613 2.166201 2.540394 14 H 4.331985 4.295840 2.820958 2.163487 3.074215 15 H 3.805655 3.689915 1.854360 3.102602 3.736993 16 H 3.063765 1.844401 3.678623 2.303971 2.506952 11 12 13 14 15 11 H 0.000000 12 C 2.124209 0.000000 13 H 3.111869 1.094604 0.000000 14 H 2.455496 1.094628 1.855092 0.000000 15 H 3.870143 2.463306 2.317483 2.914499 0.000000 16 H 3.118024 2.647243 2.728804 3.545021 2.021523 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 -1.479137 -0.032124 -0.365569 2 6 0 -1.288330 1.069568 0.410972 3 6 0 0.417371 -1.193569 0.593469 4 6 0 -0.704610 -1.197999 -0.225873 5 1 0 -2.311911 -0.055752 -1.086320 6 1 0 -1.021722 -2.117222 -0.733194 7 1 0 1.011165 -2.122167 0.672603 8 1 0 -1.795750 2.014256 0.178836 9 6 0 1.607180 -0.047861 -0.332281 10 1 0 2.505841 -0.388149 0.217507 11 1 0 1.549962 -0.474634 -1.352359 12 6 0 1.167009 1.248675 -0.170912 13 1 0 1.350999 1.811034 0.749989 14 1 0 0.756614 1.823401 -1.007259 15 1 0 -0.748664 1.046413 1.364392 16 1 0 0.386572 -0.617321 1.536973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6636692 3.5007767 2.3767629 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 141.6530015983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.004350 -0.006686 0.011151 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.125481285891 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0059 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 -0.001349209 -0.001534967 -0.013936066 2 6 0.003536090 0.001810745 0.014020278 3 6 -0.007458501 0.004773750 -0.006425419 4 6 0.004534835 0.001643554 -0.012431988 5 1 -0.000618040 -0.001282472 0.007026115 6 1 -0.002325936 0.000056429 0.009269825 7 1 -0.000474926 -0.000083675 0.000241700 8 1 0.000607763 0.000180341 -0.000698369 9 6 0.004887640 -0.001974420 0.013490175 10 1 0.000965320 -0.000049354 -0.004604725 11 1 -0.000695496 0.001013568 -0.000960974 12 6 -0.003600732 -0.004161537 -0.006345081 13 1 0.000481169 0.000492639 -0.000187079 14 1 -0.001755060 -0.001803977 -0.003489458 15 1 0.000987383 0.000149957 0.001874592 16 1 0.002277701 0.000769419 0.003156476 ------------------------------------------------------------------- Cartesian Forces: Max 0.014020278 RMS 0.004992380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009399394 RMS 0.002124366 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 --- -0.05333 -0.00090 0.00390 0.00795 0.01297 Eigenvalues --- 0.01382 0.02081 0.02633 0.02876 0.03038 Eigenvalues --- 0.03096 0.03183 0.03440 0.03517 0.03875 Eigenvalues --- 0.04009 0.04407 0.04464 0.04731 0.05103 Eigenvalues --- 0.05927 0.06408 0.06669 0.06889 0.08186 Eigenvalues --- 0.08784 0.15255 0.16858 0.27451 0.29494 Eigenvalues --- 0.29943 0.30953 0.31030 0.32017 0.32285 Eigenvalues --- 0.32744 0.33548 0.33933 0.38019 0.40669 Eigenvalues --- 0.40903 0.46378 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 0.66948 0.50939 0.18213 -0.18075 0.14414 D42 D40 D24 R14 D23 1 -0.14053 0.13398 -0.13255 -0.10780 -0.08431 RFO step: Lambda0=2.935128485D-04 Lambda=-1.60345206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03851689 RMS(Int)= 0.00620363 Iteration 2 RMS(Cart)= 0.00885173 RMS(Int)= 0.00030936 Iteration 3 RMS(Cart)= 0.00001492 RMS(Int)= 0.00030923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57249 0.00210 0.00000 0.01019 0.01037 2.58286 R2 2.65819 0.00488 0.00000 0.00654 0.00691 2.66510 R3 2.08175 0.00123 0.00000 -0.00105 -0.00105 2.08070 R4 2.07336 -0.00012 0.00000 0.00033 0.00033 2.07370 R5 4.78043 -0.00940 0.00000 -0.26013 -0.26052 4.51991 R6 2.07077 0.00022 0.00000 0.00056 0.00056 2.07133 R7 2.62542 0.00079 0.00000 -0.01088 -0.01065 2.61476 R8 2.08825 0.00005 0.00000 -0.00402 -0.00402 2.08423 R9 3.57818 0.00676 0.00000 0.11239 0.11256 3.69074 R10 2.09002 0.00036 0.00000 -0.00183 -0.00183 2.08818 R11 2.07259 0.00133 0.00000 0.00071 0.00071 2.07330 R12 2.09210 0.00012 0.00000 -0.00310 -0.00310 2.08900 R13 2.09237 0.00008 0.00000 -0.00308 -0.00308 2.08929 R14 2.60535 -0.00003 0.00000 -0.00707 -0.00742 2.59793 R15 2.06850 0.00051 0.00000 0.00222 0.00222 2.07072 R16 2.06855 0.00040 0.00000 0.00154 0.00154 2.07008 A1 2.13760 0.00036 0.00000 -0.00451 -0.00426 2.13334 A2 2.09040 0.00008 0.00000 0.00825 0.00769 2.09810 A3 2.05267 -0.00012 0.00000 -0.00082 -0.00137 2.05130 A4 2.10749 0.00081 0.00000 -0.00628 -0.00589 2.10161 A5 1.63297 0.00078 0.00000 0.04407 0.04440 1.67737 A6 2.15106 -0.00027 0.00000 0.00802 0.00702 2.15809 A7 1.91692 -0.00120 0.00000 -0.04286 -0.04295 1.87397 A8 2.01534 -0.00047 0.00000 -0.00520 -0.00496 2.01037 A9 1.29077 -0.00037 0.00000 0.02035 0.02006 1.31083 A10 2.06406 0.00140 0.00000 0.01501 0.01473 2.07879 A11 1.79369 -0.00217 0.00000 -0.03504 -0.03477 1.75892 A12 2.07405 0.00071 0.00000 0.00648 0.00555 2.07960 A13 1.77810 0.00083 0.00000 0.00530 0.00516 1.78326 A14 1.97327 -0.00027 0.00000 0.00871 0.00848 1.98175 A15 1.69040 -0.00170 0.00000 -0.01926 -0.01913 1.67127 A16 2.09508 0.00100 0.00000 -0.00527 -0.00495 2.09013 A17 2.08233 -0.00039 0.00000 -0.00366 -0.00431 2.07802 A18 2.10478 -0.00041 0.00000 0.01091 0.01026 2.11504 A19 1.65217 -0.00162 0.00000 -0.01594 -0.01576 1.63641 A20 1.75660 -0.00070 0.00000 -0.01921 -0.01911 1.73748 A21 1.88723 -0.00017 0.00000 -0.01077 -0.01083 1.87640 A22 1.96166 0.00050 0.00000 0.00758 0.00710 1.96876 A23 2.08299 0.00127 0.00000 0.01052 0.01023 2.09322 A24 2.04183 -0.00017 0.00000 0.01123 0.01086 2.05269 A25 1.84442 0.00329 0.00000 0.03155 0.03079 1.87521 A26 1.57680 -0.00109 0.00000 -0.00036 -0.00007 1.57673 A27 1.41924 -0.00336 0.00000 -0.02039 -0.02005 1.39919 A28 2.12698 0.00007 0.00000 -0.00516 -0.00524 2.12174 A29 2.12237 0.00004 0.00000 0.00455 0.00463 2.12700 A30 2.02203 0.00004 0.00000 -0.00147 -0.00152 2.02051 D1 2.97323 -0.00141 0.00000 -0.02000 -0.01989 2.95334 D2 0.95511 -0.00076 0.00000 0.00397 0.00393 0.95904 D3 -0.32114 -0.00087 0.00000 -0.04879 -0.04893 -0.37007 D4 -0.24635 0.00339 0.00000 0.02510 0.02515 -0.22120 D5 -2.26448 0.00403 0.00000 0.04906 0.04897 -2.21550 D6 2.74246 0.00393 0.00000 -0.00370 -0.00388 2.73857 D7 -0.16003 0.00164 0.00000 0.03605 0.03581 -0.12422 D8 2.93394 0.00633 0.00000 0.08375 0.08320 3.01714 D9 3.05795 -0.00307 0.00000 -0.00851 -0.00848 3.04948 D10 -0.13126 0.00162 0.00000 0.03919 0.03891 -0.09235 D11 -0.58740 0.00128 0.00000 0.02070 0.02040 -0.56700 D12 -2.74061 0.00095 0.00000 0.02021 0.01974 -2.72087 D13 1.51594 0.00050 0.00000 0.02025 0.01980 1.53574 D14 -2.76110 0.00040 0.00000 0.02038 0.02055 -2.74055 D15 1.36888 0.00007 0.00000 0.01989 0.01989 1.38876 D16 -0.65776 -0.00038 0.00000 0.01993 0.01995 -0.63781 D17 1.57016 0.00081 0.00000 0.01333 0.01383 1.58400 D18 -0.58305 0.00047 0.00000 0.01284 0.01317 -0.56987 D19 -2.60969 0.00002 0.00000 0.01288 0.01324 -2.59645 D20 -3.12941 0.00264 0.00000 0.04910 0.04915 -3.08026 D21 0.06042 -0.00211 0.00000 0.00119 0.00114 0.06157 D22 -1.18879 0.00284 0.00000 0.03908 0.03867 -1.15012 D23 2.00104 -0.00190 0.00000 -0.00883 -0.00933 1.99171 D24 0.64964 -0.00030 0.00000 -0.00380 -0.00396 0.64568 D25 -2.44371 -0.00505 0.00000 -0.05171 -0.05196 -2.49567 D26 -2.84454 -0.00160 0.00000 -0.00695 -0.00675 -2.85128 D27 -0.85755 -0.00160 0.00000 -0.00629 -0.00608 -0.86363 D28 1.29253 -0.00223 0.00000 -0.00809 -0.00791 1.28462 D29 -0.69877 -0.00059 0.00000 -0.00222 -0.00220 -0.70097 D30 1.28821 -0.00059 0.00000 -0.00156 -0.00153 1.28668 D31 -2.84490 -0.00121 0.00000 -0.00335 -0.00336 -2.84826 D32 1.31477 -0.00117 0.00000 0.00257 0.00231 1.31708 D33 -2.98143 -0.00116 0.00000 0.00323 0.00298 -2.97845 D34 -0.83135 -0.00179 0.00000 0.00143 0.00114 -0.83021 D35 -0.38129 -0.00058 0.00000 -0.01404 -0.01389 -0.39518 D36 1.37234 0.00035 0.00000 0.00503 0.00498 1.37732 D37 -1.94065 0.00144 0.00000 -0.01001 -0.00988 -1.95053 D38 -2.23819 0.00092 0.00000 0.00797 0.00817 -2.23003 D39 -0.48457 0.00185 0.00000 0.02704 0.02704 -0.45753 D40 2.48563 0.00295 0.00000 0.01200 0.01218 2.49781 D41 1.58460 -0.00167 0.00000 -0.03923 -0.03927 1.54532 D42 -2.94496 -0.00074 0.00000 -0.02017 -0.02040 -2.96536 D43 0.02523 0.00035 0.00000 -0.03521 -0.03526 -0.01003 Item Value Threshold Converged? Maximum Force 0.009399 0.000450 NO RMS Force 0.002124 0.000300 NO Maximum Displacement 0.205777 0.001800 NO RMS Displacement 0.046084 0.001200 NO Predicted change in Energy=-5.407065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.389193 -0.866610 -0.413413 2 6 0 -0.090568 -1.289199 -0.469117 3 6 0 -0.743485 1.459810 -0.307004 4 6 0 -1.735661 0.500457 -0.405910 5 1 0 -2.210522 -1.599860 -0.403687 6 1 0 -2.793363 0.782596 -0.479341 7 1 0 -1.029720 2.523037 -0.243187 8 1 0 0.158257 -2.343986 -0.296793 9 6 0 -0.071009 1.105649 1.492099 10 1 0 0.446695 2.079355 1.568956 11 1 0 -1.028265 1.084534 2.044885 12 6 0 0.659847 -0.057541 1.438960 13 1 0 1.685630 -0.073398 1.053927 14 1 0 0.321469 -0.976162 1.930516 15 1 0 0.734270 -0.669945 -0.840059 16 1 0 0.220450 1.292221 -0.820625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366789 0.000000 3 C 2.416711 2.830129 0.000000 4 C 1.410308 2.431706 1.383673 0.000000 5 H 1.101059 2.143594 3.394573 2.153330 0.000000 6 H 2.167007 3.405516 2.165714 1.097146 2.453880 7 H 3.412902 3.932708 1.102929 2.148408 4.291658 8 H 2.142626 1.097354 3.909234 3.419019 2.485209 9 C 3.042760 3.095489 1.953055 2.596104 3.935899 10 H 3.997371 3.973607 2.306424 3.340013 4.948610 11 H 3.159187 3.582470 2.398606 2.616859 3.820891 12 C 2.878271 2.391833 2.705566 3.074632 3.743409 13 H 3.498115 2.636800 3.178594 3.763730 4.431108 14 H 2.903854 2.454792 3.474850 3.445442 3.499782 15 H 2.174810 1.096098 2.646463 2.767469 3.118808 16 H 2.723476 2.623741 1.105018 2.150639 3.800999 6 7 8 9 10 6 H 0.000000 7 H 2.489043 0.000000 8 H 4.303592 5.010197 0.000000 9 C 3.376706 2.437074 3.892644 0.000000 10 H 4.046613 2.379184 4.809382 1.105454 0.000000 11 H 3.094908 2.702696 4.318106 1.105602 1.841652 12 C 4.038610 3.513351 2.914148 1.374768 2.151431 13 H 4.810926 3.974557 3.051701 2.160539 2.536644 14 H 4.313098 4.335330 2.618871 2.163374 3.079381 15 H 3.831995 3.696356 1.851848 3.039765 3.666702 16 H 3.075591 1.846962 3.674271 2.338472 2.526037 11 12 13 14 15 11 H 0.000000 12 C 2.126312 0.000000 13 H 3.112560 1.095779 0.000000 14 H 2.466035 1.095441 1.855889 0.000000 15 H 3.808888 2.361039 2.201849 2.817846 0.000000 16 H 3.132662 2.668455 2.743285 3.567147 2.028419 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 -1.458612 0.035867 -0.350360 2 6 0 -1.159851 1.127594 0.415791 3 6 0 0.350381 -1.259311 0.593329 4 6 0 -0.764017 -1.184953 -0.223457 5 1 0 -2.285122 0.078064 -1.076606 6 1 0 -1.121331 -2.061563 -0.778083 7 1 0 0.919712 -2.202806 0.639495 8 1 0 -1.591168 2.108151 0.177761 9 6 0 1.581867 -0.081458 -0.360887 10 1 0 2.473208 -0.463026 0.170097 11 1 0 1.480039 -0.496795 -1.380437 12 6 0 1.161491 1.211093 -0.154530 13 1 0 1.378368 1.742741 0.778768 14 1 0 0.747705 1.821040 -0.964923 15 1 0 -0.631911 1.070575 1.374675 16 1 0 0.362957 -0.689371 1.539942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5536883 3.6605069 2.4216201 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 142.0233047364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999723 -0.006821 -0.005093 0.021926 Ang= -2.70 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) = 0.120727574395 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 0.000089941 0.002572653 -0.012780186 2 6 -0.000711106 0.001899151 0.011441672 3 6 -0.005993751 0.006445023 -0.008085243 4 6 0.003689067 -0.006230489 -0.010654485 5 1 -0.000042861 -0.001245151 0.005938033 6 1 -0.001519751 0.000467333 0.007799051 7 1 -0.000308706 -0.000126804 0.000682788 8 1 0.000521534 -0.000009986 -0.000703860 9 6 0.004334299 0.000421987 0.014830996 10 1 0.000461251 -0.000175603 -0.005348202 11 1 -0.000620087 0.001037497 -0.000993828 12 6 -0.001835844 -0.006068598 -0.004957953 13 1 0.001070607 0.000746149 0.001474572 14 1 -0.001159741 -0.000902300 -0.001323789 15 1 -0.000148697 0.000120075 -0.001241593 16 1 0.002173843 0.001049062 0.003922029 ------------------------------------------------------------------- Cartesian Forces: Max 0.014830996 RMS 0.004745280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007191869 RMS 0.001737493 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05269 0.00168 0.00473 0.00797 0.01313 Eigenvalues --- 0.01375 0.02073 0.02682 0.02852 0.03047 Eigenvalues --- 0.03131 0.03270 0.03326 0.03529 0.03906 Eigenvalues --- 0.04301 0.04395 0.04519 0.05052 0.05109 Eigenvalues --- 0.05827 0.06547 0.06658 0.06888 0.08166 Eigenvalues --- 0.08768 0.15311 0.16976 0.27589 0.29493 Eigenvalues --- 0.30131 0.30953 0.31031 0.32030 0.32285 Eigenvalues --- 0.32756 0.33618 0.33932 0.38157 0.40672 Eigenvalues --- 0.40906 0.46559 Eigenvectors required to have negative eigenvalues: R9 R5 D25 D6 D42 1 0.69998 0.43702 -0.19464 0.18179 -0.14840 D40 D24 D3 R14 D5 1 0.13770 -0.13487 0.13334 -0.11213 0.08764 RFO step: Lambda0=6.859376307D-04 Lambda=-1.05679534D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.04003312 RMS(Int)= 0.00541954 Iteration 2 RMS(Cart)= 0.00752910 RMS(Int)= 0.00076224 Iteration 3 RMS(Cart)= 0.00001126 RMS(Int)= 0.00076221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58286 -0.00116 0.00000 0.00487 0.00502 2.58788 R2 2.66510 -0.00084 0.00000 -0.02184 -0.02124 2.64386 R3 2.08070 0.00091 0.00000 -0.00193 -0.00193 2.07878 R4 2.07370 0.00002 0.00000 0.00318 0.00318 2.07688 R5 4.51991 -0.00371 0.00000 -0.25059 -0.25098 4.26893 R6 2.07133 0.00038 0.00000 0.00370 0.00370 2.07502 R7 2.61476 0.00304 0.00000 0.00228 0.00276 2.61752 R8 2.08423 0.00000 0.00000 -0.00458 -0.00458 2.07965 R9 3.69074 0.00719 0.00000 0.07901 0.07896 3.76970 R10 2.08818 -0.00009 0.00000 -0.00365 -0.00365 2.08453 R11 2.07330 0.00106 0.00000 -0.00048 -0.00048 2.07282 R12 2.08900 -0.00031 0.00000 -0.00581 -0.00581 2.08320 R13 2.08929 0.00002 0.00000 -0.00453 -0.00453 2.08476 R14 2.59793 0.00244 0.00000 0.01234 0.01181 2.60975 R15 2.07072 0.00047 0.00000 0.00415 0.00415 2.07488 R16 2.07008 0.00052 0.00000 0.00329 0.00329 2.07337 A1 2.13334 0.00069 0.00000 -0.00559 -0.00564 2.12770 A2 2.09810 -0.00101 0.00000 -0.01677 -0.01792 2.08018 A3 2.05130 0.00042 0.00000 0.02444 0.02322 2.07452 A4 2.10161 0.00057 0.00000 -0.00641 -0.00626 2.09535 A5 1.67737 0.00153 0.00000 0.04739 0.04830 1.72567 A6 2.15809 -0.00053 0.00000 0.00199 -0.00212 2.15596 A7 1.87397 -0.00171 0.00000 -0.05448 -0.05467 1.81930 A8 2.01037 -0.00028 0.00000 -0.00782 -0.00682 2.00355 A9 1.31083 0.00122 0.00000 0.07476 0.07450 1.38533 A10 2.07879 0.00148 0.00000 0.00951 0.00916 2.08795 A11 1.75892 -0.00166 0.00000 -0.02192 -0.02206 1.73686 A12 2.07960 0.00072 0.00000 0.01105 0.01008 2.08968 A13 1.78326 0.00014 0.00000 0.00652 0.00654 1.78980 A14 1.98175 -0.00029 0.00000 0.01040 0.01001 1.99176 A15 1.67127 -0.00194 0.00000 -0.04040 -0.04007 1.63120 A16 2.09013 0.00149 0.00000 0.00198 0.00228 2.09241 A17 2.07802 -0.00033 0.00000 0.00957 0.00817 2.08619 A18 2.11504 -0.00116 0.00000 -0.01154 -0.01294 2.10209 A19 1.63641 -0.00218 0.00000 -0.03848 -0.03787 1.59854 A20 1.73748 -0.00051 0.00000 -0.02522 -0.02521 1.71228 A21 1.87640 -0.00012 0.00000 0.01049 0.00982 1.88622 A22 1.96876 0.00046 0.00000 0.01591 0.01487 1.98363 A23 2.09322 0.00161 0.00000 0.00530 0.00505 2.09827 A24 2.05269 -0.00039 0.00000 0.00976 0.00981 2.06250 A25 1.87521 0.00069 0.00000 0.01372 0.01277 1.88798 A26 1.57673 0.00060 0.00000 0.03166 0.03213 1.60887 A27 1.39919 -0.00114 0.00000 0.01965 0.02047 1.41966 A28 2.12174 -0.00004 0.00000 -0.01908 -0.01963 2.10211 A29 2.12700 -0.00020 0.00000 -0.00163 -0.00244 2.12456 A30 2.02051 0.00020 0.00000 0.00959 0.00868 2.02919 D1 2.95334 -0.00065 0.00000 -0.02107 -0.02057 2.93277 D2 0.95904 0.00015 0.00000 0.01509 0.01537 0.97440 D3 -0.37007 -0.00235 0.00000 -0.10594 -0.10558 -0.47565 D4 -0.22120 0.00319 0.00000 0.05575 0.05539 -0.16581 D5 -2.21550 0.00400 0.00000 0.09191 0.09132 -2.12418 D6 2.73857 0.00149 0.00000 -0.02911 -0.02962 2.70895 D7 -0.12422 0.00072 0.00000 0.02943 0.02928 -0.09494 D8 3.01714 0.00463 0.00000 0.10447 0.10489 3.12203 D9 3.04948 -0.00300 0.00000 -0.04471 -0.04570 3.00378 D10 -0.09235 0.00091 0.00000 0.03033 0.02990 -0.06244 D11 -0.56700 0.00106 0.00000 -0.01735 -0.01840 -0.58540 D12 -2.72087 0.00073 0.00000 -0.01192 -0.01309 -2.73396 D13 1.53574 0.00055 0.00000 -0.01412 -0.01528 1.52045 D14 -2.74055 0.00033 0.00000 -0.01296 -0.01314 -2.75369 D15 1.38876 0.00000 0.00000 -0.00753 -0.00783 1.38093 D16 -0.63781 -0.00019 0.00000 -0.00973 -0.01003 -0.64784 D17 1.58400 0.00008 0.00000 -0.03050 -0.02876 1.55524 D18 -0.56987 -0.00026 0.00000 -0.02508 -0.02345 -0.59333 D19 -2.59645 -0.00044 0.00000 -0.02728 -0.02565 -2.62210 D20 -3.08026 0.00239 0.00000 0.05008 0.04999 -3.03027 D21 0.06157 -0.00160 0.00000 -0.02659 -0.02632 0.03525 D22 -1.15012 0.00206 0.00000 0.04734 0.04690 -1.10322 D23 1.99171 -0.00193 0.00000 -0.02933 -0.02941 1.96230 D24 0.64568 -0.00104 0.00000 -0.01065 -0.01112 0.63456 D25 -2.49567 -0.00503 0.00000 -0.08732 -0.08743 -2.58310 D26 -2.85128 -0.00154 0.00000 -0.05413 -0.05389 -2.90517 D27 -0.86363 -0.00160 0.00000 -0.04972 -0.04899 -0.91262 D28 1.28462 -0.00233 0.00000 -0.04674 -0.04633 1.23829 D29 -0.70097 -0.00051 0.00000 -0.04977 -0.04998 -0.75096 D30 1.28668 -0.00058 0.00000 -0.04535 -0.04509 1.24160 D31 -2.84826 -0.00131 0.00000 -0.04238 -0.04242 -2.89068 D32 1.31708 -0.00135 0.00000 -0.04911 -0.04957 1.26751 D33 -2.97845 -0.00141 0.00000 -0.04470 -0.04467 -3.02312 D34 -0.83021 -0.00215 0.00000 -0.04172 -0.04201 -0.87221 D35 -0.39518 -0.00059 0.00000 0.02437 0.02510 -0.37009 D36 1.37732 0.00063 0.00000 0.06510 0.06512 1.44244 D37 -1.95053 0.00042 0.00000 -0.00750 -0.00700 -1.95753 D38 -2.23003 0.00144 0.00000 0.06279 0.06337 -2.16666 D39 -0.45753 0.00266 0.00000 0.10352 0.10340 -0.35413 D40 2.49781 0.00246 0.00000 0.03092 0.03128 2.52908 D41 1.54532 -0.00152 0.00000 0.00525 0.00553 1.55085 D42 -2.96536 -0.00031 0.00000 0.04598 0.04555 -2.91981 D43 -0.01003 -0.00051 0.00000 -0.02662 -0.02657 -0.03659 Item Value Threshold Converged? Maximum Force 0.007192 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.168087 0.001800 NO RMS Displacement 0.044722 0.001200 NO Predicted change in Energy=-4.869082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379152 -0.842852 -0.418439 2 6 0 -0.068528 -1.239902 -0.418510 3 6 0 -0.766900 1.486557 -0.339518 4 6 0 -1.742574 0.508081 -0.435639 5 1 0 -2.170517 -1.604940 -0.363192 6 1 0 -2.804545 0.782062 -0.453592 7 1 0 -1.062595 2.542574 -0.247299 8 1 0 0.189313 -2.287290 -0.207845 9 6 0 -0.063294 1.072960 1.480721 10 1 0 0.476841 2.032992 1.523590 11 1 0 -1.023385 1.080627 2.024069 12 6 0 0.636252 -0.115656 1.409749 13 1 0 1.679208 -0.127711 1.066748 14 1 0 0.277257 -1.026867 1.904345 15 1 0 0.746042 -0.642850 -0.849470 16 1 0 0.211407 1.333175 -0.825511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369446 0.000000 3 C 2.409819 2.815589 0.000000 4 C 1.399068 2.420365 1.385134 0.000000 5 H 1.100041 2.134168 3.395299 2.157137 0.000000 6 H 2.161788 3.402258 2.159010 1.096891 2.471426 7 H 3.404498 3.914665 1.100505 2.153371 4.294508 8 H 2.142623 1.099038 3.895330 3.405609 2.461409 9 C 3.001437 2.992730 1.994841 2.609886 3.874475 10 H 3.935310 3.844608 2.305788 3.330126 4.878833 11 H 3.129247 3.501828 2.411868 2.625873 3.771896 12 C 2.816547 2.259021 2.756059 3.074626 3.638577 13 H 3.474302 2.549028 3.250675 3.790778 4.364324 14 H 2.858824 2.358094 3.527391 3.451276 3.386368 15 H 2.177668 1.098054 2.661469 2.772924 3.109406 16 H 2.725928 2.620064 1.103087 2.156577 3.810489 6 7 8 9 10 6 H 0.000000 7 H 2.485226 0.000000 8 H 4.294706 4.989631 0.000000 9 C 3.367587 2.478794 3.769130 0.000000 10 H 4.030083 2.401164 4.663194 1.102382 0.000000 11 H 3.066019 2.701470 4.218405 1.103205 1.846120 12 C 4.014602 3.563437 2.744514 1.381019 2.157559 13 H 4.821117 4.046557 2.916874 2.156224 2.514563 14 H 4.281308 4.377863 2.461249 2.169034 3.089910 15 H 3.846266 3.712237 1.850895 3.004799 3.586644 16 H 3.088368 1.849340 3.672841 2.337065 2.465456 11 12 13 14 15 11 H 0.000000 12 C 2.136090 0.000000 13 H 3.111359 1.097977 0.000000 14 H 2.479422 1.097181 1.864274 0.000000 15 H 3.789258 2.322512 2.192729 2.819704 0.000000 16 H 3.115862 2.697405 2.805222 3.609189 2.047213 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 -1.428480 0.191068 -0.329237 2 6 0 -0.952119 1.227166 0.429028 3 6 0 0.196762 -1.338987 0.578920 4 6 0 -0.905514 -1.102457 -0.225838 5 1 0 -2.217761 0.387060 -1.069987 6 1 0 -1.329012 -1.907426 -0.838899 7 1 0 0.669117 -2.332962 0.576285 8 1 0 -1.240067 2.260882 0.191536 9 6 0 1.544954 -0.215937 -0.370042 10 1 0 2.373036 -0.687137 0.184482 11 1 0 1.402102 -0.625305 -1.384475 12 6 0 1.227899 1.110312 -0.151524 13 1 0 1.544086 1.613018 0.771983 14 1 0 0.875704 1.760495 -0.962098 15 1 0 -0.486970 1.093589 1.414683 16 1 0 0.308755 -0.789204 1.528655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4811030 3.8109511 2.4629781 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 142.4231139728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998497 -0.008338 -0.004325 0.053998 Ang= -6.28 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) = 0.116493688937 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.004632909 0.000011286 -0.008936892 2 6 0.008775813 -0.000849485 0.007978647 3 6 -0.001075944 0.004158255 -0.001710415 4 6 0.000334125 -0.002667671 -0.006923033 5 1 -0.001995991 -0.000243843 0.003728747 6 1 -0.002063000 0.000073203 0.004700366 7 1 -0.000578329 0.000268713 0.000312388 8 1 0.000400050 0.000404399 -0.000811323 9 6 0.001816767 0.000796042 0.007268457 10 1 0.001504443 0.000192087 -0.002254744 11 1 -0.000458612 0.000797015 -0.000148897 12 6 -0.003051765 -0.004575839 -0.005004647 13 1 0.000256531 -0.000270424 0.002082130 14 1 0.000415625 0.000865424 0.001574294 15 1 -0.001086182 -0.000216763 -0.003009564 16 1 0.001439377 0.001257601 0.001154486 ------------------------------------------------------------------- Cartesian Forces: Max 0.008936892 RMS 0.003254821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007087824 RMS 0.001438830 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 --- -0.05362 0.00130 0.00630 0.00832 0.01318 Eigenvalues --- 0.01506 0.02109 0.02681 0.02753 0.03008 Eigenvalues --- 0.03139 0.03190 0.03333 0.03517 0.03898 Eigenvalues --- 0.04284 0.04371 0.04593 0.05121 0.05315 Eigenvalues --- 0.05628 0.06575 0.06672 0.06876 0.08124 Eigenvalues --- 0.08826 0.15358 0.17162 0.27728 0.29590 Eigenvalues --- 0.30138 0.30954 0.31032 0.32072 0.32287 Eigenvalues --- 0.32770 0.33625 0.33947 0.38176 0.40676 Eigenvalues --- 0.40914 0.46967 Eigenvectors required to have negative eigenvalues: R9 R5 D25 D6 D42 1 -0.68546 -0.45235 0.18662 -0.18585 0.15314 D3 D40 D24 R14 A9 1 -0.14547 -0.13912 0.13476 0.11282 0.09368 RFO step: Lambda0=3.111700419D-05 Lambda=-6.35003991D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.05568494 RMS(Int)= 0.00293263 Iteration 2 RMS(Cart)= 0.00286744 RMS(Int)= 0.00136711 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00136709 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58788 0.00709 0.00000 0.04700 0.04661 2.63449 R2 2.64386 0.00185 0.00000 -0.00415 -0.00358 2.64027 R3 2.07878 0.00179 0.00000 -0.00241 -0.00241 2.07637 R4 2.07688 -0.00045 0.00000 -0.00160 -0.00160 2.07528 R5 4.26893 -0.00053 0.00000 -0.15741 -0.15695 4.11198 R6 2.07502 0.00026 0.00000 0.00213 0.00213 2.07715 R7 2.61752 0.00435 0.00000 0.00785 0.00877 2.62630 R8 2.07965 0.00044 0.00000 -0.00265 -0.00265 2.07700 R9 3.76970 0.00370 0.00000 0.14480 0.14377 3.91347 R10 2.08453 0.00059 0.00000 -0.00219 -0.00219 2.08234 R11 2.07282 0.00194 0.00000 0.00257 0.00257 2.07540 R12 2.08320 0.00082 0.00000 -0.00015 -0.00015 2.08305 R13 2.08476 0.00033 0.00000 -0.00401 -0.00401 2.08074 R14 2.60975 0.00209 0.00000 -0.00186 -0.00216 2.60759 R15 2.07488 -0.00040 0.00000 0.00397 0.00397 2.07885 R16 2.07337 -0.00015 0.00000 0.00234 0.00234 2.07571 A1 2.12770 0.00012 0.00000 -0.01113 -0.01193 2.11578 A2 2.08018 0.00109 0.00000 0.05129 0.04854 2.12871 A3 2.07452 -0.00131 0.00000 -0.04424 -0.04601 2.02851 A4 2.09535 0.00043 0.00000 -0.00892 -0.00999 2.08536 A5 1.72567 -0.00035 0.00000 0.01090 0.01081 1.73647 A6 2.15596 -0.00082 0.00000 -0.02740 -0.03257 2.12339 A7 1.81930 -0.00026 0.00000 -0.04913 -0.04937 1.76993 A8 2.00355 -0.00007 0.00000 0.01149 0.01190 2.01545 A9 1.38533 0.00237 0.00000 0.13668 0.13883 1.52416 A10 2.08795 0.00065 0.00000 0.00401 0.00291 2.09087 A11 1.73686 -0.00070 0.00000 -0.01335 -0.01261 1.72426 A12 2.08968 0.00026 0.00000 0.01390 0.01372 2.10340 A13 1.78980 0.00008 0.00000 -0.00743 -0.00668 1.78312 A14 1.99176 -0.00034 0.00000 0.01003 0.00951 2.00128 A15 1.63120 -0.00053 0.00000 -0.03518 -0.03624 1.59497 A16 2.09241 0.00069 0.00000 0.00801 0.00848 2.10089 A17 2.08619 -0.00070 0.00000 0.00387 0.00058 2.08677 A18 2.10209 -0.00018 0.00000 -0.01924 -0.02182 2.08027 A19 1.59854 -0.00089 0.00000 -0.00783 -0.00645 1.59209 A20 1.71228 -0.00047 0.00000 -0.03053 -0.02987 1.68241 A21 1.88622 0.00060 0.00000 -0.01692 -0.01941 1.86681 A22 1.98363 0.00043 0.00000 0.02314 0.02246 2.00609 A23 2.09827 0.00024 0.00000 -0.00599 -0.00683 2.09144 A24 2.06250 -0.00025 0.00000 0.01403 0.01419 2.07669 A25 1.88798 0.00135 0.00000 0.05171 0.05092 1.93890 A26 1.60887 -0.00016 0.00000 -0.01581 -0.01542 1.59345 A27 1.41966 0.00051 0.00000 0.06564 0.06526 1.48492 A28 2.10211 -0.00003 0.00000 -0.01442 -0.01507 2.08704 A29 2.12456 -0.00034 0.00000 0.00712 0.00278 2.12734 A30 2.02919 -0.00007 0.00000 -0.01874 -0.01987 2.00932 D1 2.93277 -0.00084 0.00000 -0.03568 -0.03696 2.89581 D2 0.97440 -0.00045 0.00000 0.02056 0.01966 0.99406 D3 -0.47565 -0.00302 0.00000 -0.14870 -0.14868 -0.62433 D4 -0.16581 0.00207 0.00000 0.07750 0.07871 -0.08710 D5 -2.12418 0.00245 0.00000 0.13374 0.13533 -1.98884 D6 2.70895 -0.00011 0.00000 -0.03551 -0.03301 2.67595 D7 -0.09494 0.00037 0.00000 0.04060 0.03981 -0.05512 D8 3.12203 0.00310 0.00000 0.15287 0.15271 -3.00845 D9 3.00378 -0.00247 0.00000 -0.06995 -0.06731 2.93647 D10 -0.06244 0.00025 0.00000 0.04231 0.04559 -0.01686 D11 -0.58540 0.00017 0.00000 -0.07389 -0.07609 -0.66148 D12 -2.73396 -0.00008 0.00000 -0.06508 -0.06630 -2.80026 D13 1.52045 -0.00002 0.00000 -0.04637 -0.04655 1.47391 D14 -2.75369 -0.00006 0.00000 -0.05088 -0.05235 -2.80604 D15 1.38093 -0.00030 0.00000 -0.04208 -0.04257 1.33837 D16 -0.64784 -0.00025 0.00000 -0.02336 -0.02282 -0.67066 D17 1.55524 -0.00047 0.00000 -0.09425 -0.09325 1.46199 D18 -0.59333 -0.00072 0.00000 -0.08544 -0.08346 -0.67679 D19 -2.62210 -0.00066 0.00000 -0.06673 -0.06371 -2.68581 D20 -3.03027 0.00147 0.00000 0.02906 0.02920 -3.00107 D21 0.03525 -0.00130 0.00000 -0.08322 -0.08231 -0.04706 D22 -1.10322 0.00135 0.00000 0.01266 0.01381 -1.08941 D23 1.96230 -0.00142 0.00000 -0.09962 -0.09769 1.86461 D24 0.63456 0.00037 0.00000 -0.03333 -0.03333 0.60123 D25 -2.58310 -0.00241 0.00000 -0.14561 -0.14483 -2.72794 D26 -2.90517 -0.00120 0.00000 -0.09936 -0.09875 -3.00392 D27 -0.91262 -0.00095 0.00000 -0.08009 -0.07956 -0.99217 D28 1.23829 -0.00124 0.00000 -0.08564 -0.08450 1.15379 D29 -0.75096 -0.00073 0.00000 -0.10265 -0.10250 -0.85346 D30 1.24160 -0.00049 0.00000 -0.08337 -0.08331 1.15829 D31 -2.89068 -0.00077 0.00000 -0.08892 -0.08825 -2.97894 D32 1.26751 -0.00122 0.00000 -0.10323 -0.10321 1.16430 D33 -3.02312 -0.00098 0.00000 -0.08395 -0.08402 -3.10714 D34 -0.87221 -0.00126 0.00000 -0.08950 -0.08896 -0.96117 D35 -0.37009 0.00032 0.00000 0.08928 0.09039 -0.27970 D36 1.44244 0.00102 0.00000 0.09793 0.09806 1.54050 D37 -1.95753 -0.00104 0.00000 -0.02570 -0.02502 -1.98255 D38 -2.16666 0.00092 0.00000 0.11324 0.11425 -2.05240 D39 -0.35413 0.00162 0.00000 0.12190 0.12193 -0.23221 D40 2.52908 -0.00044 0.00000 -0.00174 -0.00116 2.52793 D41 1.55085 0.00000 0.00000 0.04684 0.04711 1.59796 D42 -2.91981 0.00070 0.00000 0.05549 0.05478 -2.86503 D43 -0.03659 -0.00136 0.00000 -0.06814 -0.06830 -0.10490 Item Value Threshold Converged? Maximum Force 0.007088 0.000450 NO RMS Force 0.001439 0.000300 NO Maximum Displacement 0.161140 0.001800 NO RMS Displacement 0.055073 0.001200 NO Predicted change in Energy=-4.314200D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.358603 -0.845419 -0.453350 2 6 0 -0.013054 -1.207434 -0.408797 3 6 0 -0.795663 1.505149 -0.382276 4 6 0 -1.747368 0.496433 -0.472979 5 1 0 -2.163760 -1.582407 -0.327428 6 1 0 -2.811087 0.753788 -0.381161 7 1 0 -1.116495 2.549825 -0.265028 8 1 0 0.260427 -2.241942 -0.161770 9 6 0 -0.046223 1.065190 1.497481 10 1 0 0.554644 1.989322 1.500076 11 1 0 -1.006574 1.134290 2.031643 12 6 0 0.580351 -0.160682 1.404216 13 1 0 1.640525 -0.207987 1.114440 14 1 0 0.199967 -1.048091 1.927988 15 1 0 0.758252 -0.627205 -0.934742 16 1 0 0.199492 1.378131 -0.838103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394110 0.000000 3 C 2.418083 2.823347 0.000000 4 C 1.397172 2.432103 1.389776 0.000000 5 H 1.098765 2.184665 3.377529 2.125122 0.000000 6 H 2.161569 3.417037 2.150925 1.098254 2.424815 7 H 3.409071 3.918577 1.099103 2.158162 4.263332 8 H 2.157905 1.098190 3.899313 3.409808 2.517759 9 C 3.029606 2.966448 2.070920 2.664599 3.850198 10 H 3.938547 3.766342 2.366644 3.379486 4.846313 11 H 3.196618 3.525125 2.451332 2.688637 3.779516 12 C 2.771094 2.175968 2.803563 3.061689 3.542604 13 H 3.443698 2.460379 3.333168 3.807088 4.294251 14 H 2.853242 2.351879 3.584360 3.455765 3.310529 15 H 2.181841 1.099180 2.695701 2.784585 3.133591 16 H 2.742239 2.629568 1.101928 2.168172 3.822373 6 7 8 9 10 6 H 0.000000 7 H 2.472019 0.000000 8 H 4.296129 4.986743 0.000000 9 C 3.357192 2.540877 3.712718 0.000000 10 H 4.048919 2.494486 4.555425 1.102302 0.000000 11 H 3.036885 2.700096 4.220818 1.101081 1.857699 12 C 3.940264 3.607285 2.624178 1.379875 2.152294 13 H 4.793608 4.136377 2.769541 2.147747 2.481133 14 H 4.200641 4.414452 2.407494 2.170692 3.087845 15 H 3.867011 3.749228 1.858142 3.070356 3.579946 16 H 3.108406 1.852863 3.683215 2.369232 2.442697 11 12 13 14 15 11 H 0.000000 12 C 2.142184 0.000000 13 H 3.106462 1.100080 0.000000 14 H 2.495852 1.098419 1.855489 0.000000 15 H 3.875167 2.391656 2.270087 2.946871 0.000000 16 H 3.122419 2.746087 2.899098 3.679377 2.083969 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 -1.394783 0.367597 -0.324922 2 6 0 -0.749471 1.326825 0.454178 3 6 0 -0.005099 -1.393865 0.576828 4 6 0 -1.050279 -0.983915 -0.242328 5 1 0 -2.087608 0.643628 -1.131821 6 1 0 -1.484512 -1.698290 -0.954558 7 1 0 0.344919 -2.434940 0.535880 8 1 0 -0.868741 2.390873 0.210047 9 6 0 1.541902 -0.376528 -0.350816 10 1 0 2.288113 -0.892714 0.275115 11 1 0 1.393204 -0.812641 -1.350853 12 6 0 1.305325 0.970404 -0.166800 13 1 0 1.690716 1.471384 0.733571 14 1 0 1.067628 1.637770 -1.006232 15 1 0 -0.422265 1.111136 1.481120 16 1 0 0.192977 -0.879322 1.530901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4023640 3.8241154 2.4604634 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 142.1653370571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998159 -0.004755 0.004619 0.060294 Ang= -6.96 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) = 0.113862982161 A.U. after 14 cycles NFock= 13 Conv=0.61D-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 0.011054429 0.002323234 -0.001429075 2 6 -0.015421993 0.004772761 0.004002753 3 6 -0.002594140 -0.001634711 0.001090210 4 6 0.008034478 0.002331527 0.000204133 5 1 0.002371972 -0.004808129 0.001098391 6 1 -0.001881761 -0.000838058 -0.000201268 7 1 -0.000130498 -0.000045732 0.000657599 8 1 0.000335900 0.000120237 -0.001241902 9 6 -0.001745234 0.003172049 -0.000000437 10 1 -0.000854164 -0.000216324 -0.002275799 11 1 -0.000104658 0.001238177 -0.000527236 12 6 0.002766941 -0.008421528 -0.004795086 13 1 0.000265511 -0.000232154 0.001320115 14 1 -0.001162716 0.001267787 0.001327469 15 1 -0.000855533 0.000100513 0.000422316 16 1 -0.000078534 0.000870351 0.000347819 ------------------------------------------------------------------- Cartesian Forces: Max 0.015421993 RMS 0.003691504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015381502 RMS 0.002164129 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 --- -0.05435 -0.00067 0.00474 0.00918 0.01321 Eigenvalues --- 0.01522 0.02242 0.02672 0.02752 0.02936 Eigenvalues --- 0.03138 0.03204 0.03411 0.03529 0.03891 Eigenvalues --- 0.04284 0.04342 0.04599 0.05140 0.05215 Eigenvalues --- 0.05576 0.06579 0.06698 0.06842 0.08099 Eigenvalues --- 0.08954 0.15414 0.17445 0.27913 0.30043 Eigenvalues --- 0.30196 0.30955 0.31032 0.32112 0.32290 Eigenvalues --- 0.32864 0.33655 0.33952 0.38252 0.40706 Eigenvalues --- 0.40957 0.47352 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D42 1 -0.66155 -0.47422 -0.18558 0.16799 0.15894 D3 D40 D24 A9 R14 1 -0.15793 -0.13589 0.12907 0.11296 0.11253 RFO step: Lambda0=1.888563664D-04 Lambda=-6.63823295D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.06968940 RMS(Int)= 0.00342619 Iteration 2 RMS(Cart)= 0.00351360 RMS(Int)= 0.00131861 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00131860 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 -0.01538 0.00000 -0.04466 -0.04402 2.59047 R2 2.64027 -0.00029 0.00000 0.01037 0.01090 2.65117 R3 2.07637 0.00161 0.00000 0.00474 0.00474 2.08111 R4 2.07528 -0.00031 0.00000 0.00141 0.00141 2.07669 R5 4.11198 -0.00306 0.00000 -0.03871 -0.04002 4.07197 R6 2.07715 -0.00075 0.00000 0.00063 0.00063 2.07778 R7 2.62630 -0.00383 0.00000 -0.02348 -0.02357 2.60273 R8 2.07700 0.00006 0.00000 -0.00174 -0.00174 2.07526 R9 3.91347 -0.00285 0.00000 0.13565 0.13668 4.05016 R10 2.08234 -0.00032 0.00000 -0.00111 -0.00111 2.08124 R11 2.07540 0.00161 0.00000 0.00548 0.00548 2.08088 R12 2.08305 -0.00065 0.00000 -0.00401 -0.00401 2.07904 R13 2.08074 -0.00009 0.00000 -0.00475 -0.00475 2.07599 R14 2.60759 0.00469 0.00000 -0.00060 -0.00125 2.60633 R15 2.07885 -0.00008 0.00000 -0.00011 -0.00011 2.07874 R16 2.07571 0.00001 0.00000 0.00104 0.00104 2.07675 A1 2.11578 0.00168 0.00000 0.00122 0.00095 2.11672 A2 2.12871 -0.00625 0.00000 -0.11441 -0.11433 2.01438 A3 2.02851 0.00457 0.00000 0.10344 0.10131 2.12982 A4 2.08536 -0.00045 0.00000 0.00238 0.00216 2.08752 A5 1.73647 0.00218 0.00000 0.03034 0.03091 1.76738 A6 2.12339 -0.00002 0.00000 0.00028 0.00022 2.12362 A7 1.76993 -0.00049 0.00000 -0.01112 -0.01030 1.75963 A8 2.01545 0.00008 0.00000 -0.00942 -0.00939 2.00607 A9 1.52416 -0.00069 0.00000 -0.00298 -0.00442 1.51974 A10 2.09087 0.00116 0.00000 0.01016 0.01006 2.10092 A11 1.72426 -0.00113 0.00000 -0.02983 -0.03130 1.69296 A12 2.10340 -0.00057 0.00000 0.01458 0.01376 2.11716 A13 1.78312 -0.00003 0.00000 -0.01283 -0.01319 1.76993 A14 2.00128 -0.00027 0.00000 -0.00098 -0.00159 1.99969 A15 1.59497 0.00039 0.00000 -0.01023 -0.00832 1.58665 A16 2.10089 0.00061 0.00000 0.01351 0.01287 2.11376 A17 2.08677 -0.00160 0.00000 -0.09797 -0.09739 1.98938 A18 2.08027 0.00105 0.00000 0.07540 0.07427 2.15454 A19 1.59209 -0.00190 0.00000 -0.05427 -0.05403 1.53806 A20 1.68241 -0.00036 0.00000 -0.07146 -0.07139 1.61101 A21 1.86681 0.00090 0.00000 0.05700 0.05625 1.92306 A22 2.00609 -0.00026 0.00000 0.00119 -0.00229 2.00380 A23 2.09144 0.00126 0.00000 0.00715 0.00801 2.09945 A24 2.07669 -0.00040 0.00000 0.02204 0.02249 2.09918 A25 1.93890 -0.00307 0.00000 -0.04371 -0.04673 1.89217 A26 1.59345 0.00173 0.00000 0.00493 0.00576 1.59921 A27 1.48492 0.00203 0.00000 0.09427 0.09584 1.58076 A28 2.08704 0.00050 0.00000 -0.00414 -0.00451 2.08252 A29 2.12734 -0.00107 0.00000 -0.02292 -0.02207 2.10527 A30 2.00932 0.00043 0.00000 0.00911 0.00742 2.01674 D1 2.89581 0.00126 0.00000 0.03738 0.03899 2.93480 D2 0.99406 0.00059 0.00000 0.03004 0.03013 1.02419 D3 -0.62433 0.00005 0.00000 0.01456 0.01596 -0.60838 D4 -0.08710 0.00090 0.00000 0.10354 0.10111 0.01401 D5 -1.98884 0.00023 0.00000 0.09620 0.09225 -1.89660 D6 2.67595 -0.00030 0.00000 0.08072 0.07807 2.75402 D7 -0.05512 0.00063 0.00000 0.05101 0.05278 -0.00234 D8 -3.00845 0.00018 0.00000 0.09831 0.09730 -2.91114 D9 2.93647 0.00004 0.00000 -0.02997 -0.03272 2.90374 D10 -0.01686 -0.00042 0.00000 0.01733 0.01180 -0.00506 D11 -0.66148 0.00010 0.00000 -0.08254 -0.08228 -0.74376 D12 -2.80026 -0.00043 0.00000 -0.06836 -0.06793 -2.86818 D13 1.47391 -0.00068 0.00000 -0.07565 -0.07617 1.39773 D14 -2.80604 -0.00002 0.00000 -0.09200 -0.09197 -2.89802 D15 1.33837 -0.00055 0.00000 -0.07782 -0.07762 1.26074 D16 -0.67066 -0.00080 0.00000 -0.08510 -0.08587 -0.75653 D17 1.46199 0.00006 0.00000 -0.08129 -0.08115 1.38084 D18 -0.67679 -0.00047 0.00000 -0.06710 -0.06680 -0.74359 D19 -2.68581 -0.00072 0.00000 -0.07439 -0.07504 -2.76086 D20 -3.00107 0.00031 0.00000 0.05154 0.05249 -2.94858 D21 -0.04706 0.00048 0.00000 -0.01412 -0.01531 -0.06237 D22 -1.08941 -0.00005 0.00000 0.02000 0.01943 -1.06998 D23 1.86461 0.00012 0.00000 -0.04566 -0.04837 1.81624 D24 0.60123 -0.00042 0.00000 -0.00706 -0.00693 0.59431 D25 -2.72794 -0.00025 0.00000 -0.07272 -0.07473 -2.80267 D26 -3.00392 -0.00095 0.00000 -0.08091 -0.08240 -3.08632 D27 -0.99217 -0.00149 0.00000 -0.09244 -0.09118 -1.08335 D28 1.15379 -0.00178 0.00000 -0.08055 -0.08117 1.07262 D29 -0.85346 -0.00012 0.00000 -0.08490 -0.08629 -0.93975 D30 1.15829 -0.00066 0.00000 -0.09643 -0.09507 1.06322 D31 -2.97894 -0.00095 0.00000 -0.08453 -0.08506 -3.06400 D32 1.16430 -0.00030 0.00000 -0.09014 -0.09153 1.07277 D33 -3.10714 -0.00085 0.00000 -0.10167 -0.10031 3.07574 D34 -0.96117 -0.00114 0.00000 -0.08978 -0.09030 -1.05147 D35 -0.27970 -0.00056 0.00000 0.08786 0.08794 -0.19175 D36 1.54050 -0.00018 0.00000 0.06199 0.06170 1.60221 D37 -1.98255 -0.00054 0.00000 0.00874 0.00918 -1.97337 D38 -2.05240 0.00065 0.00000 0.11462 0.11463 -1.93778 D39 -0.23221 0.00102 0.00000 0.08875 0.08839 -0.14382 D40 2.52793 0.00066 0.00000 0.03550 0.03586 2.56379 D41 1.59796 -0.00059 0.00000 0.04838 0.04844 1.64640 D42 -2.86503 -0.00021 0.00000 0.02251 0.02220 -2.84283 D43 -0.10490 -0.00057 0.00000 -0.03074 -0.03032 -0.13522 Item Value Threshold Converged? Maximum Force 0.015382 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.220900 0.001800 NO RMS Displacement 0.070038 0.001200 NO Predicted change in Energy=-3.795833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347625 -0.818012 -0.480162 2 6 0 -0.022933 -1.163093 -0.407738 3 6 0 -0.827869 1.546096 -0.427585 4 6 0 -1.750741 0.525716 -0.491599 5 1 0 -2.060222 -1.640143 -0.309537 6 1 0 -2.828935 0.671010 -0.321521 7 1 0 -1.154581 2.580300 -0.255299 8 1 0 0.255980 -2.206397 -0.204297 9 6 0 -0.007265 1.036406 1.485619 10 1 0 0.627377 1.932038 1.411673 11 1 0 -0.970263 1.194207 1.990181 12 6 0 0.556792 -0.221423 1.441669 13 1 0 1.624076 -0.324883 1.196201 14 1 0 0.119457 -1.051362 2.014099 15 1 0 0.757994 -0.560773 -0.893838 16 1 0 0.163592 1.451272 -0.897657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370815 0.000000 3 C 2.421140 2.826309 0.000000 4 C 1.402940 2.417526 1.377304 0.000000 5 H 1.101275 2.094699 3.418296 2.195420 0.000000 6 H 2.106332 3.353359 2.186616 1.101154 2.435671 7 H 3.411210 3.913676 1.098181 2.152338 4.316858 8 H 2.138986 1.098937 3.912261 3.402046 2.386737 9 C 3.016575 2.902213 2.143250 2.685127 3.821142 10 H 3.878460 3.648698 2.376881 3.354942 4.790222 11 H 3.208430 3.493467 2.447385 2.686124 3.809233 12 C 2.770588 2.154793 2.921561 3.101686 3.453730 13 H 3.447372 2.447009 3.485581 3.868020 4.191802 14 H 2.903122 2.428590 3.688636 3.501905 3.239899 15 H 2.161233 1.099514 2.677919 2.763332 3.073888 16 H 2.758212 2.666406 1.101342 2.164765 3.853321 6 7 8 9 10 6 H 0.000000 7 H 2.540322 0.000000 8 H 4.220180 4.990466 0.000000 9 C 3.370622 2.594366 3.666181 0.000000 10 H 4.066971 2.524760 4.458244 1.100180 0.000000 11 H 3.012037 2.645261 4.228891 1.098567 1.852436 12 C 3.920259 3.695693 2.596115 1.379212 2.154826 13 H 4.808804 4.274093 2.715359 2.144328 2.476596 14 H 4.136992 4.467920 2.504800 2.157342 3.085705 15 H 3.835478 3.732561 1.853527 2.966212 3.398022 16 H 3.145785 1.850650 3.723953 2.425141 2.404005 11 12 13 14 15 11 H 0.000000 12 C 2.153316 0.000000 13 H 3.109442 1.100024 0.000000 14 H 2.496126 1.098971 1.860271 0.000000 15 H 3.792677 2.368594 2.274645 3.017367 0.000000 16 H 3.113088 2.902579 3.109981 3.839720 2.098012 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 -1.198575 0.787403 -0.303928 2 6 0 -0.289978 1.444945 0.484249 3 6 0 -0.508023 -1.372283 0.545078 4 6 0 -1.310508 -0.610773 -0.275338 5 1 0 -1.663501 1.394476 -1.096463 6 1 0 -1.901671 -1.029509 -1.104631 7 1 0 -0.474463 -2.464018 0.431108 8 1 0 -0.085596 2.509666 0.304636 9 6 0 1.367739 -0.798017 -0.318206 10 1 0 1.858893 -1.501641 0.370326 11 1 0 1.098180 -1.221594 -1.295329 12 6 0 1.559859 0.560575 -0.178416 13 1 0 2.094418 0.940973 0.704532 14 1 0 1.571364 1.217859 -1.059088 15 1 0 -0.034490 1.087413 1.492132 16 1 0 -0.186221 -1.004722 1.532143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734592 3.8098965 2.4442331 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 142.0595561881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987155 -0.014071 0.006297 0.159017 Ang= -18.39 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) = 0.113742183683 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.005644866 -0.005338074 0.003699578 2 6 0.007501168 -0.004464467 -0.006947203 3 6 -0.008662305 -0.000685319 -0.007063576 4 6 -0.001760114 -0.005046084 0.004056018 5 1 -0.007559473 0.004725330 -0.001622744 6 1 -0.000106699 0.008061086 -0.001752028 7 1 -0.000427471 0.000155652 0.000554698 8 1 0.001411055 -0.000116350 0.000116944 9 6 0.006554781 -0.004170600 0.007319028 10 1 -0.000286562 0.000066458 -0.002926585 11 1 -0.000726017 -0.000160531 -0.000111370 12 6 -0.000910058 0.009334214 0.004991143 13 1 -0.000254038 -0.001424678 -0.000111817 14 1 -0.001592987 -0.000885953 -0.003548194 15 1 0.001117658 0.000489536 0.000775160 16 1 0.000056198 -0.000540219 0.002570950 ------------------------------------------------------------------- Cartesian Forces: Max 0.009334214 RMS 0.004043121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009207103 RMS 0.002474306 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 --- -0.05735 -0.01218 0.00727 0.00959 0.01322 Eigenvalues --- 0.01546 0.02187 0.02731 0.02887 0.03039 Eigenvalues --- 0.03191 0.03415 0.03459 0.03870 0.04177 Eigenvalues --- 0.04268 0.04571 0.04877 0.05144 0.05363 Eigenvalues --- 0.06538 0.06626 0.06797 0.06954 0.08002 Eigenvalues --- 0.08973 0.15427 0.17474 0.28278 0.30145 Eigenvalues --- 0.30533 0.30958 0.31033 0.32142 0.32290 Eigenvalues --- 0.32939 0.33870 0.33975 0.38427 0.40803 Eigenvalues --- 0.40998 0.47658 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 -0.69390 -0.44834 -0.20947 0.19178 -0.15896 D40 D42 D24 R14 A9 1 -0.15220 0.14192 0.13149 0.11601 0.10968 RFO step: Lambda0=6.480760415D-04 Lambda=-1.50281593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.05711655 RMS(Int)= 0.00231282 Iteration 2 RMS(Cart)= 0.00259532 RMS(Int)= 0.00060809 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00060809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59047 0.00866 0.00000 0.00719 0.00679 2.59725 R2 2.65117 0.00334 0.00000 0.00317 0.00330 2.65447 R3 2.08111 0.00111 0.00000 0.00259 0.00259 2.08370 R4 2.07669 0.00049 0.00000 0.00061 0.00061 2.07730 R5 4.07197 0.00388 0.00000 -0.03967 -0.03993 4.03203 R6 2.07778 0.00072 0.00000 0.00095 0.00095 2.07873 R7 2.60273 -0.00471 0.00000 -0.01005 -0.00951 2.59321 R8 2.07526 0.00036 0.00000 0.00268 0.00268 2.07794 R9 4.05016 0.00380 0.00000 -0.07022 -0.07006 3.98009 R10 2.08124 -0.00100 0.00000 -0.00098 -0.00098 2.08025 R11 2.08088 0.00090 0.00000 0.00502 0.00502 2.08590 R12 2.07904 0.00009 0.00000 -0.00037 -0.00037 2.07867 R13 2.07599 0.00056 0.00000 0.00082 0.00082 2.07681 R14 2.60633 -0.00400 0.00000 -0.00418 -0.00428 2.60205 R15 2.07874 -0.00009 0.00000 -0.00075 -0.00075 2.07799 R16 2.07675 -0.00055 0.00000 -0.00186 -0.00186 2.07489 A1 2.11672 0.00003 0.00000 -0.00487 -0.00528 2.11144 A2 2.01438 0.00921 0.00000 0.13158 0.13195 2.14634 A3 2.12982 -0.00901 0.00000 -0.12606 -0.12601 2.00381 A4 2.08752 0.00141 0.00000 0.01426 0.01479 2.10231 A5 1.76738 -0.00332 0.00000 -0.03847 -0.03915 1.72823 A6 2.12362 0.00007 0.00000 -0.01119 -0.01128 2.11234 A7 1.75963 0.00114 0.00000 0.02988 0.03088 1.79051 A8 2.00607 -0.00072 0.00000 -0.00551 -0.00588 2.00019 A9 1.51974 0.00026 0.00000 0.01555 0.01489 1.53463 A10 2.10092 -0.00065 0.00000 -0.00497 -0.00539 2.09553 A11 1.69296 0.00120 0.00000 0.02021 0.01889 1.71185 A12 2.11716 0.00065 0.00000 0.00046 0.00107 2.11823 A13 1.76993 0.00033 0.00000 0.00961 0.01043 1.78036 A14 1.99969 0.00046 0.00000 0.00421 0.00418 2.00386 A15 1.58665 -0.00278 0.00000 -0.03029 -0.03008 1.55657 A16 2.11376 0.00032 0.00000 0.00904 0.00957 2.12333 A17 1.98938 0.00787 0.00000 0.13653 0.13645 2.12583 A18 2.15454 -0.00800 0.00000 -0.14363 -0.14405 2.01049 A19 1.53806 0.00017 0.00000 -0.00446 -0.00313 1.53493 A20 1.61101 -0.00074 0.00000 -0.02805 -0.02773 1.58328 A21 1.92306 -0.00094 0.00000 -0.00051 -0.00227 1.92079 A22 2.00380 0.00020 0.00000 -0.00309 -0.00343 2.00037 A23 2.09945 0.00011 0.00000 0.00178 0.00135 2.10080 A24 2.09918 0.00035 0.00000 0.01449 0.01483 2.11401 A25 1.89217 0.00311 0.00000 0.02897 0.02684 1.91901 A26 1.59921 -0.00256 0.00000 -0.03012 -0.02971 1.56950 A27 1.58076 -0.00221 0.00000 0.02818 0.02979 1.61055 A28 2.08252 0.00095 0.00000 0.00414 0.00453 2.08705 A29 2.10527 -0.00011 0.00000 -0.01599 -0.01666 2.08860 A30 2.01674 -0.00027 0.00000 0.00001 0.00006 2.01680 D1 2.93480 -0.00081 0.00000 0.03353 0.03302 2.96782 D2 1.02419 -0.00055 0.00000 0.01704 0.01597 1.04016 D3 -0.60838 0.00122 0.00000 0.02531 0.02495 -0.58343 D4 0.01401 -0.00085 0.00000 0.04591 0.04564 0.05966 D5 -1.89660 -0.00059 0.00000 0.02942 0.02859 -1.86800 D6 2.75402 0.00118 0.00000 0.03770 0.03757 2.79159 D7 -0.00234 -0.00124 0.00000 -0.01378 -0.01356 -0.01590 D8 -2.91114 -0.00103 0.00000 -0.00345 -0.00378 -2.91492 D9 2.90374 0.00120 0.00000 0.00691 0.00651 2.91025 D10 -0.00506 0.00141 0.00000 0.01724 0.01629 0.01123 D11 -0.74376 0.00071 0.00000 -0.09490 -0.09511 -0.83887 D12 -2.86818 -0.00001 0.00000 -0.09399 -0.09381 -2.96200 D13 1.39773 0.00041 0.00000 -0.09428 -0.09366 1.30407 D14 -2.89802 -0.00003 0.00000 -0.10737 -0.10758 -3.00559 D15 1.26074 -0.00075 0.00000 -0.10645 -0.10628 1.15446 D16 -0.75653 -0.00033 0.00000 -0.10674 -0.10613 -0.86266 D17 1.38084 0.00062 0.00000 -0.10562 -0.10614 1.27470 D18 -0.74359 -0.00010 0.00000 -0.10470 -0.10484 -0.84843 D19 -2.76086 0.00032 0.00000 -0.10499 -0.10469 -2.86555 D20 -2.94858 -0.00048 0.00000 -0.01186 -0.01072 -2.95930 D21 -0.06237 0.00158 0.00000 0.01738 0.01710 -0.04526 D22 -1.06998 0.00050 0.00000 0.01133 0.01247 -1.05751 D23 1.81624 0.00256 0.00000 0.04057 0.04029 1.85653 D24 0.59431 -0.00193 0.00000 -0.01189 -0.01123 0.58307 D25 -2.80267 0.00013 0.00000 0.01735 0.01659 -2.78608 D26 -3.08632 0.00027 0.00000 -0.09477 -0.09439 3.10247 D27 -1.08335 0.00048 0.00000 -0.09751 -0.09715 -1.18050 D28 1.07262 0.00026 0.00000 -0.09477 -0.09414 0.97848 D29 -0.93975 0.00006 0.00000 -0.09090 -0.09075 -1.03051 D30 1.06322 0.00027 0.00000 -0.09363 -0.09352 0.96970 D31 -3.06400 0.00005 0.00000 -0.09089 -0.09051 3.12868 D32 1.07277 -0.00008 0.00000 -0.09248 -0.09234 0.98043 D33 3.07574 0.00014 0.00000 -0.09521 -0.09511 2.98063 D34 -1.05147 -0.00009 0.00000 -0.09247 -0.09210 -1.14357 D35 -0.19175 0.00145 0.00000 0.10577 0.10680 -0.08495 D36 1.60221 0.00076 0.00000 0.08926 0.08955 1.69175 D37 -1.97337 0.00216 0.00000 0.05834 0.05932 -1.91406 D38 -1.93778 0.00181 0.00000 0.11084 0.11157 -1.82621 D39 -0.14382 0.00111 0.00000 0.09433 0.09431 -0.04950 D40 2.56379 0.00252 0.00000 0.06341 0.06408 2.62787 D41 1.64640 0.00004 0.00000 0.07740 0.07761 1.72401 D42 -2.84283 -0.00066 0.00000 0.06089 0.06036 -2.78246 D43 -0.13522 0.00075 0.00000 0.02997 0.03013 -0.10509 Item Value Threshold Converged? Maximum Force 0.009207 0.000450 NO RMS Force 0.002474 0.000300 NO Maximum Displacement 0.188632 0.001800 NO RMS Displacement 0.057087 0.001200 NO Predicted change in Energy=-6.612067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309004 -0.861418 -0.471414 2 6 0 0.029238 -1.170136 -0.418535 3 6 0 -0.857383 1.519823 -0.398036 4 6 0 -1.743402 0.474412 -0.470213 5 1 0 -2.103967 -1.606613 -0.302442 6 1 0 -2.800748 0.742084 -0.300599 7 1 0 -1.224306 2.542065 -0.226277 8 1 0 0.355800 -2.207092 -0.255918 9 6 0 0.008099 1.046493 1.462843 10 1 0 0.673871 1.911773 1.328647 11 1 0 -0.937559 1.271745 1.975479 12 6 0 0.515689 -0.233193 1.435653 13 1 0 1.585050 -0.388766 1.232074 14 1 0 0.023741 -1.025421 2.015250 15 1 0 0.779683 -0.523287 -0.896507 16 1 0 0.140027 1.458492 -0.859796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374407 0.000000 3 C 2.424800 2.832383 0.000000 4 C 1.404687 2.418566 1.372269 0.000000 5 H 1.102648 2.180494 3.367152 2.118684 0.000000 6 H 2.196747 3.417501 2.095481 1.103811 2.449875 7 H 3.413351 3.922852 1.099596 2.145729 4.241595 8 H 2.151477 1.099257 3.921978 3.412190 2.532429 9 C 3.019311 2.907486 2.106174 2.670531 3.823091 10 H 3.855205 3.600883 2.340897 3.338429 4.770312 11 H 3.267360 3.553699 2.387791 2.695650 3.851542 12 C 2.713130 2.133661 2.884580 3.039164 3.430722 13 H 3.391286 2.399083 3.502206 3.836854 4.176929 14 H 2.826058 2.438090 3.616434 3.398502 3.199472 15 H 2.158159 1.100017 2.665099 2.746468 3.137187 16 H 2.762701 2.667709 1.100822 2.160438 3.839404 6 7 8 9 10 6 H 0.000000 7 H 2.393872 0.000000 8 H 4.320120 5.005208 0.000000 9 C 3.330467 2.570736 3.696060 0.000000 10 H 4.011931 2.533404 4.424598 1.099986 0.000000 11 H 2.988736 2.558059 4.330614 1.099000 1.850603 12 C 3.868396 3.673098 2.604469 1.376947 2.153450 13 H 4.781541 4.313819 2.651695 2.144761 2.476298 14 H 4.057704 4.394203 2.581631 2.144348 3.085644 15 H 3.843924 3.723112 1.850738 2.937020 3.300307 16 H 3.078003 1.853882 3.721255 2.362584 2.297768 11 12 13 14 15 11 H 0.000000 12 C 2.160597 0.000000 13 H 3.110225 1.099627 0.000000 14 H 2.490512 1.097986 1.859135 0.000000 15 H 3.797283 2.364913 2.279818 3.049904 0.000000 16 H 3.038890 2.876109 3.142670 3.801215 2.082776 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 -1.253660 0.692320 -0.303211 2 6 0 -0.411745 1.427461 0.496627 3 6 0 -0.368173 -1.404351 0.533175 4 6 0 -1.234668 -0.711953 -0.274844 5 1 0 -1.818530 1.130539 -1.142686 6 1 0 -1.741611 -1.316257 -1.046998 7 1 0 -0.252596 -2.491277 0.413408 8 1 0 -0.315149 2.513192 0.354415 9 6 0 1.435670 -0.679935 -0.277591 10 1 0 1.968493 -1.274486 0.479099 11 1 0 1.240130 -1.208876 -1.220876 12 6 0 1.458326 0.695802 -0.224496 13 1 0 1.973857 1.198523 0.606575 14 1 0 1.377577 1.276903 -1.152598 15 1 0 -0.121619 1.068787 1.495234 16 1 0 -0.065049 -1.013113 1.516465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595144 3.9019651 2.4737870 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 142.4136251705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998839 0.007320 -0.001852 -0.047573 Ang= 5.52 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) = 0.113486145166 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.011415974 0.008077512 0.003055158 2 6 -0.000625783 -0.004553113 -0.003534467 3 6 0.006434564 0.005761202 -0.006890503 4 6 -0.003176620 0.000808847 0.002651302 5 1 0.004404574 -0.004519612 -0.001704065 6 1 -0.002075765 -0.008505436 -0.002441941 7 1 0.000546909 0.000117267 0.000160143 8 1 -0.000274443 0.000528122 0.001102930 9 6 0.001564934 0.003896421 0.002858937 10 1 0.001379435 0.000335330 0.000393140 11 1 0.000085626 -0.001285815 0.001965131 12 6 0.002534979 0.001458450 0.005548422 13 1 0.000542095 -0.000931796 0.000212079 14 1 -0.001154459 -0.002331972 -0.002461242 15 1 0.000763940 0.000158565 -0.000405868 16 1 0.000465987 0.000986029 -0.000509158 ------------------------------------------------------------------- Cartesian Forces: Max 0.011415974 RMS 0.003519930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011544261 RMS 0.002403892 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 --- -0.05705 -0.00537 0.00836 0.00959 0.01322 Eigenvalues --- 0.01564 0.02249 0.02813 0.02962 0.03094 Eigenvalues --- 0.03230 0.03441 0.03534 0.03914 0.04225 Eigenvalues --- 0.04259 0.04601 0.05105 0.05139 0.05437 Eigenvalues --- 0.06559 0.06690 0.06802 0.07950 0.08754 Eigenvalues --- 0.09747 0.15436 0.17537 0.28662 0.30429 Eigenvalues --- 0.30624 0.30971 0.31033 0.32146 0.32290 Eigenvalues --- 0.33005 0.33960 0.34095 0.38629 0.40899 Eigenvalues --- 0.41021 0.47715 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 0.68751 0.44695 0.21842 -0.19260 0.16059 D40 D42 D24 R14 A9 1 0.15502 -0.14021 -0.13356 -0.11750 -0.10794 RFO step: Lambda0=2.692147287D-04 Lambda=-7.70853649D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.08455505 RMS(Int)= 0.00475616 Iteration 2 RMS(Cart)= 0.00537426 RMS(Int)= 0.00161557 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00161556 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59725 0.00201 0.00000 0.03165 0.03095 2.62820 R2 2.65447 -0.00311 0.00000 -0.00894 -0.00942 2.64506 R3 2.08370 -0.00038 0.00000 -0.00358 -0.00358 2.08012 R4 2.07730 -0.00042 0.00000 -0.00454 -0.00454 2.07275 R5 4.03203 0.00277 0.00000 0.02446 0.02564 4.05768 R6 2.07873 0.00079 0.00000 -0.00014 -0.00014 2.07859 R7 2.59321 0.01154 0.00000 0.03385 0.03404 2.62725 R8 2.07794 -0.00005 0.00000 0.00355 0.00355 2.08149 R9 3.98009 0.00740 0.00000 -0.04198 -0.04283 3.93726 R10 2.08025 0.00058 0.00000 0.00077 0.00077 2.08102 R11 2.08590 -0.00045 0.00000 -0.00481 -0.00481 2.08109 R12 2.07867 0.00105 0.00000 0.00489 0.00489 2.08356 R13 2.07681 0.00058 0.00000 0.00584 0.00584 2.08265 R14 2.60205 0.00340 0.00000 0.00502 0.00546 2.60751 R15 2.07799 0.00062 0.00000 -0.00123 -0.00123 2.07677 R16 2.07489 0.00090 0.00000 -0.00253 -0.00253 2.07236 A1 2.11144 0.00077 0.00000 -0.00135 -0.00058 2.11086 A2 2.14634 -0.00647 0.00000 -0.07374 -0.07452 2.07182 A3 2.00381 0.00587 0.00000 0.07798 0.07766 2.08147 A4 2.10231 -0.00072 0.00000 0.00345 0.00366 2.10597 A5 1.72823 0.00181 0.00000 -0.05563 -0.05825 1.66998 A6 2.11234 0.00058 0.00000 -0.01976 -0.01906 2.09328 A7 1.79051 -0.00085 0.00000 0.03297 0.03432 1.82483 A8 2.00019 0.00016 0.00000 0.01932 0.01865 2.01884 A9 1.53463 -0.00104 0.00000 0.01794 0.01758 1.55221 A10 2.09553 0.00029 0.00000 -0.01124 -0.01293 2.08261 A11 1.71185 0.00003 0.00000 0.03493 0.03350 1.74534 A12 2.11823 0.00020 0.00000 0.00828 0.00936 2.12759 A13 1.78036 -0.00034 0.00000 0.01509 0.01797 1.79833 A14 2.00386 -0.00051 0.00000 -0.01252 -0.01255 1.99131 A15 1.55657 0.00030 0.00000 -0.01050 -0.01237 1.54420 A16 2.12333 -0.00133 0.00000 -0.00474 -0.00389 2.11943 A17 2.12583 -0.00824 0.00000 -0.13257 -0.13506 1.99077 A18 2.01049 0.00978 0.00000 0.15089 0.15032 2.16081 A19 1.53493 0.00127 0.00000 0.06241 0.06436 1.59929 A20 1.58328 0.00150 0.00000 0.04100 0.04188 1.62515 A21 1.92079 -0.00149 0.00000 -0.03255 -0.03702 1.88378 A22 2.00037 0.00072 0.00000 0.04158 0.03885 2.03922 A23 2.10080 0.00009 0.00000 -0.01767 -0.01840 2.08240 A24 2.11401 -0.00118 0.00000 -0.04593 -0.04448 2.06953 A25 1.91901 0.00037 0.00000 0.04444 0.04148 1.96050 A26 1.56950 0.00003 0.00000 -0.04369 -0.04297 1.52653 A27 1.61055 -0.00215 0.00000 -0.06150 -0.06050 1.55004 A28 2.08705 0.00005 0.00000 0.02352 0.02324 2.11029 A29 2.08860 0.00125 0.00000 0.03406 0.03524 2.12384 A30 2.01680 -0.00060 0.00000 -0.03568 -0.03815 1.97865 D1 2.96782 0.00012 0.00000 0.01012 0.00843 2.97625 D2 1.04016 0.00018 0.00000 0.00664 0.00494 1.04510 D3 -0.58343 0.00020 0.00000 0.02317 0.02197 -0.56145 D4 0.05966 -0.00155 0.00000 -0.01554 -0.01507 0.04459 D5 -1.86800 -0.00148 0.00000 -0.01903 -0.01856 -1.88656 D6 2.79159 -0.00147 0.00000 -0.00250 -0.00152 2.79007 D7 -0.01590 0.00057 0.00000 0.00218 0.00030 -0.01560 D8 -2.91492 -0.00181 0.00000 -0.08701 -0.08133 -2.99626 D9 2.91025 0.00059 0.00000 0.00744 0.00467 2.91492 D10 0.01123 -0.00179 0.00000 -0.08174 -0.07696 -0.06573 D11 -0.83887 -0.00059 0.00000 -0.13241 -0.13388 -0.97274 D12 -2.96200 -0.00074 0.00000 -0.14926 -0.14924 -3.11124 D13 1.30407 -0.00011 0.00000 -0.11057 -0.11229 1.19178 D14 -3.00559 -0.00021 0.00000 -0.12647 -0.12672 -3.13231 D15 1.15446 -0.00036 0.00000 -0.14331 -0.14208 1.01238 D16 -0.86266 0.00028 0.00000 -0.10462 -0.10513 -0.96779 D17 1.27470 -0.00008 0.00000 -0.15250 -0.15336 1.12134 D18 -0.84843 -0.00023 0.00000 -0.16934 -0.16872 -1.01715 D19 -2.86555 0.00041 0.00000 -0.13065 -0.13177 -2.99732 D20 -2.95930 0.00015 0.00000 -0.05261 -0.05229 -3.01159 D21 -0.04526 0.00014 0.00000 -0.00462 -0.00175 -0.04701 D22 -1.05751 -0.00013 0.00000 -0.01524 -0.01311 -1.07061 D23 1.85653 -0.00015 0.00000 0.03276 0.03744 1.89397 D24 0.58307 0.00028 0.00000 -0.00446 -0.00485 0.57823 D25 -2.78608 0.00027 0.00000 0.04353 0.04570 -2.74038 D26 3.10247 -0.00023 0.00000 -0.11453 -0.11458 2.98789 D27 -1.18050 0.00043 0.00000 -0.07447 -0.07287 -1.25338 D28 0.97848 -0.00058 0.00000 -0.11487 -0.11293 0.86554 D29 -1.03051 -0.00001 0.00000 -0.10975 -0.11007 -1.14057 D30 0.96970 0.00065 0.00000 -0.06970 -0.06836 0.90134 D31 3.12868 -0.00036 0.00000 -0.11010 -0.10842 3.02027 D32 0.98043 -0.00049 0.00000 -0.12372 -0.12443 0.85599 D33 2.98063 0.00018 0.00000 -0.08366 -0.08273 2.89791 D34 -1.14357 -0.00083 0.00000 -0.12406 -0.12278 -1.26635 D35 -0.08495 -0.00024 0.00000 0.14931 0.14933 0.06438 D36 1.69175 0.00006 0.00000 0.13536 0.13473 1.82648 D37 -1.91406 0.00158 0.00000 0.17877 0.17847 -1.73558 D38 -1.82621 -0.00089 0.00000 0.10095 0.10203 -1.72418 D39 -0.04950 -0.00059 0.00000 0.08700 0.08743 0.03792 D40 2.62787 0.00093 0.00000 0.13040 0.13117 2.75904 D41 1.72401 0.00000 0.00000 0.15468 0.15485 1.87886 D42 -2.78246 0.00030 0.00000 0.14073 0.14025 -2.64222 D43 -0.10509 0.00182 0.00000 0.18413 0.18399 0.07890 Item Value Threshold Converged? Maximum Force 0.011544 0.000450 NO RMS Force 0.002404 0.000300 NO Maximum Displacement 0.326646 0.001800 NO RMS Displacement 0.084364 0.001200 NO Predicted change in Energy=-5.368957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309674 -0.860247 -0.463780 2 6 0 0.048179 -1.160379 -0.442832 3 6 0 -0.860054 1.529382 -0.367235 4 6 0 -1.753963 0.466772 -0.435537 5 1 0 -2.033479 -1.673513 -0.301425 6 1 0 -2.842917 0.573149 -0.310450 7 1 0 -1.246220 2.550736 -0.222468 8 1 0 0.390642 -2.193836 -0.309517 9 6 0 0.059658 1.111952 1.455097 10 1 0 0.816054 1.896781 1.289043 11 1 0 -0.831571 1.395254 2.038242 12 6 0 0.446391 -0.212516 1.442263 13 1 0 1.500387 -0.491572 1.304529 14 1 0 -0.149113 -0.991287 1.933720 15 1 0 0.768778 -0.476833 -0.915464 16 1 0 0.131732 1.487118 -0.843979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390785 0.000000 3 C 2.433475 2.839968 0.000000 4 C 1.399703 2.428042 1.390280 0.000000 5 H 1.100752 2.148628 3.411714 2.162621 0.000000 6 H 2.104511 3.373586 2.202124 1.101264 2.388045 7 H 3.420097 3.936547 1.101475 2.155484 4.297707 8 H 2.166410 1.096853 3.928094 3.419656 2.479348 9 C 3.073553 2.960702 2.083510 2.698143 3.901974 10 H 3.897731 3.596561 2.384864 3.409412 4.836985 11 H 3.402349 3.668917 2.409382 2.798655 4.041776 12 C 2.671389 2.147231 2.831129 2.971384 3.365221 13 H 3.340551 2.368435 3.528560 3.812748 4.057620 14 H 2.666848 2.390714 3.486201 3.211675 3.002022 15 H 2.161246 1.099945 2.641694 2.735862 3.108332 16 H 2.780705 2.679019 1.101231 2.182608 3.869379 6 7 8 9 10 6 H 0.000000 7 H 2.543233 0.000000 8 H 4.255833 5.019747 0.000000 9 C 3.439826 2.567029 3.761868 0.000000 10 H 4.206952 2.639184 4.412428 1.102573 0.000000 11 H 3.199644 2.572524 4.459523 1.102091 1.878162 12 C 3.809044 3.643051 2.645273 1.379834 2.146919 13 H 4.754585 4.373924 2.595069 2.160940 2.484509 14 H 3.839314 4.289372 2.601840 2.167089 3.112570 15 H 3.809572 3.702247 1.859639 2.940519 3.239774 16 H 3.157297 1.848326 3.728553 2.330600 2.277258 11 12 13 14 15 11 H 0.000000 12 C 2.138528 0.000000 13 H 3.088119 1.098977 0.000000 14 H 2.484401 1.096648 1.834788 0.000000 15 H 3.845804 2.394301 2.337486 3.037274 0.000000 16 H 3.040327 2.866125 3.225604 3.733225 2.065924 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 -1.433347 0.127435 -0.295094 2 6 0 -0.964731 1.141314 0.533597 3 6 0 0.257172 -1.422306 0.518693 4 6 0 -0.834683 -1.137780 -0.293572 5 1 0 -2.146601 0.384182 -1.093220 6 1 0 -1.197048 -1.806958 -1.089609 7 1 0 0.778086 -2.386045 0.404225 8 1 0 -1.330667 2.169251 0.421688 9 6 0 1.634368 -0.051456 -0.233047 10 1 0 2.343516 -0.268772 0.582765 11 1 0 1.769778 -0.611634 -1.172446 12 6 0 1.020503 1.183277 -0.283524 13 1 0 1.255837 1.961400 0.455999 14 1 0 0.603530 1.581580 -1.216328 15 1 0 -0.533582 0.893160 1.514622 16 1 0 0.381460 -0.959061 1.509988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724174 3.8697687 2.4764447 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 142.2918579208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978090 0.000664 -0.003040 -0.208158 Ang= 24.03 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) = 0.113808039042 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 0.015181477 -0.001029077 0.002114596 2 6 -0.012602762 0.007570855 -0.001186198 3 6 -0.010370901 -0.004249237 0.000278870 4 6 0.004386330 -0.004775691 -0.002167260 5 1 -0.001576676 0.000574677 -0.001918002 6 1 0.000894906 0.009026046 0.000485144 7 1 0.000528785 -0.001473274 0.001290513 8 1 0.000076177 0.000511177 0.001600695 9 6 -0.002354874 -0.000032587 -0.000590759 10 1 -0.002055439 0.000128566 0.001842032 11 1 0.001123978 0.002362652 -0.002076065 12 6 0.007166168 -0.008879822 -0.000142661 13 1 0.002075207 0.001872184 -0.000468300 14 1 -0.002800177 0.000968768 0.002955817 15 1 0.001702042 -0.001472098 -0.000087124 16 1 -0.001374242 -0.001103139 -0.001931297 ------------------------------------------------------------------- Cartesian Forces: Max 0.015181477 RMS 0.004364407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011655556 RMS 0.002526280 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 --- -0.05708 -0.00225 0.00908 0.01040 0.01319 Eigenvalues --- 0.01577 0.02318 0.02804 0.03024 0.03096 Eigenvalues --- 0.03297 0.03437 0.03817 0.03906 0.04213 Eigenvalues --- 0.04309 0.04603 0.05139 0.05311 0.05888 Eigenvalues --- 0.06595 0.06769 0.06833 0.08068 0.08783 Eigenvalues --- 0.10368 0.15453 0.17574 0.28711 0.30446 Eigenvalues --- 0.30920 0.31000 0.31045 0.32158 0.32290 Eigenvalues --- 0.33192 0.34035 0.34183 0.38655 0.40909 Eigenvalues --- 0.41093 0.47909 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 0.68900 0.44540 0.21657 -0.19546 0.16027 D40 D42 D24 R14 A9 1 0.15351 -0.14076 -0.13538 -0.11802 -0.10969 RFO step: Lambda0=2.888713970D-06 Lambda=-5.02627674D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.08838928 RMS(Int)= 0.00441762 Iteration 2 RMS(Cart)= 0.00527822 RMS(Int)= 0.00157136 Iteration 3 RMS(Cart)= 0.00000955 RMS(Int)= 0.00157134 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62820 -0.00937 0.00000 -0.02850 -0.02664 2.60156 R2 2.64506 -0.00105 0.00000 -0.00330 -0.00187 2.64319 R3 2.08012 0.00033 0.00000 0.00160 0.00160 2.08172 R4 2.07275 -0.00026 0.00000 0.00226 0.00226 2.07501 R5 4.05768 -0.00026 0.00000 -0.04821 -0.04830 4.00938 R6 2.07859 0.00024 0.00000 0.00139 0.00139 2.07998 R7 2.62725 -0.01166 0.00000 -0.02013 -0.02054 2.60671 R8 2.08149 -0.00138 0.00000 -0.00579 -0.00579 2.07570 R9 3.93726 0.00096 0.00000 0.08143 0.08044 4.01771 R10 2.08102 -0.00036 0.00000 0.00069 0.00069 2.08171 R11 2.08109 0.00004 0.00000 -0.00095 -0.00095 2.08014 R12 2.08356 -0.00160 0.00000 -0.00359 -0.00359 2.07998 R13 2.08265 -0.00140 0.00000 -0.00562 -0.00562 2.07703 R14 2.60751 0.00368 0.00000 0.01549 0.01426 2.62177 R15 2.07677 0.00157 0.00000 0.00109 0.00109 2.07786 R16 2.07236 0.00216 0.00000 0.00793 0.00793 2.08030 A1 2.11086 0.00090 0.00000 -0.01158 -0.01215 2.09872 A2 2.07182 0.00098 0.00000 0.01511 0.01523 2.08705 A3 2.08147 -0.00175 0.00000 -0.00186 -0.00151 2.07997 A4 2.10597 -0.00038 0.00000 -0.01062 -0.00966 2.09631 A5 1.66998 0.00317 0.00000 0.03521 0.03229 1.70227 A6 2.09328 0.00085 0.00000 0.03834 0.03723 2.13051 A7 1.82483 -0.00312 0.00000 -0.06276 -0.06218 1.76265 A8 2.01884 -0.00049 0.00000 -0.02689 -0.02667 1.99216 A9 1.55221 0.00000 0.00000 0.02944 0.02930 1.58151 A10 2.08261 0.00015 0.00000 0.00590 0.00750 2.09011 A11 1.74534 0.00192 0.00000 0.00766 0.00599 1.75134 A12 2.12759 -0.00131 0.00000 -0.00407 -0.00556 2.12203 A13 1.79833 -0.00132 0.00000 -0.03306 -0.03218 1.76616 A14 1.99131 0.00070 0.00000 0.00272 0.00272 1.99403 A15 1.54420 0.00029 0.00000 0.01347 0.01385 1.55805 A16 2.11943 -0.00114 0.00000 -0.01322 -0.01610 2.10334 A17 1.99077 0.00965 0.00000 0.10581 0.10700 2.09778 A18 2.16081 -0.00856 0.00000 -0.09465 -0.09304 2.06777 A19 1.59929 -0.00006 0.00000 0.00575 0.00590 1.60519 A20 1.62515 -0.00179 0.00000 -0.09148 -0.08809 1.53707 A21 1.88378 0.00121 0.00000 0.05510 0.04949 1.93326 A22 2.03922 -0.00154 0.00000 -0.03660 -0.03768 2.00154 A23 2.08240 0.00010 0.00000 0.00387 0.00489 2.08729 A24 2.06953 0.00158 0.00000 0.04230 0.04240 2.11193 A25 1.96050 -0.00559 0.00000 -0.09067 -0.09496 1.86553 A26 1.52653 0.00281 0.00000 0.04662 0.04853 1.57506 A27 1.55004 0.00396 0.00000 0.11509 0.11390 1.66395 A28 2.11029 0.00017 0.00000 -0.00952 -0.00850 2.10180 A29 2.12384 -0.00202 0.00000 -0.05941 -0.05688 2.06696 A30 1.97865 0.00177 0.00000 0.04993 0.04488 2.02354 D1 2.97625 0.00006 0.00000 -0.00745 -0.00771 2.96855 D2 1.04510 0.00183 0.00000 0.04826 0.04897 1.09407 D3 -0.56145 -0.00011 0.00000 -0.01091 -0.01102 -0.57248 D4 0.04459 -0.00043 0.00000 -0.01636 -0.01638 0.02821 D5 -1.88656 0.00134 0.00000 0.03936 0.04030 -1.84626 D6 2.79007 -0.00060 0.00000 -0.01981 -0.01970 2.77037 D7 -0.01560 0.00066 0.00000 0.03958 0.04002 0.02442 D8 -2.99626 0.00169 0.00000 0.06152 0.06272 -2.93354 D9 2.91492 0.00149 0.00000 0.05053 0.05065 2.96557 D10 -0.06573 0.00252 0.00000 0.07247 0.07335 0.00761 D11 -0.97274 0.00078 0.00000 -0.14362 -0.14268 -1.11543 D12 -3.11124 0.00046 0.00000 -0.13554 -0.13420 3.03775 D13 1.19178 -0.00097 0.00000 -0.17702 -0.18013 1.01165 D14 -3.13231 0.00090 0.00000 -0.12715 -0.12574 3.02513 D15 1.01238 0.00058 0.00000 -0.11908 -0.11725 0.89513 D16 -0.96779 -0.00084 0.00000 -0.16056 -0.16318 -1.13097 D17 1.12134 0.00174 0.00000 -0.10073 -0.09908 1.02226 D18 -1.01715 0.00143 0.00000 -0.09265 -0.09060 -1.10775 D19 -2.99732 0.00000 0.00000 -0.13413 -0.13653 -3.13385 D20 -3.01159 0.00034 0.00000 0.07063 0.07036 -2.94123 D21 -0.04701 0.00100 0.00000 0.06624 0.06684 0.01984 D22 -1.07061 0.00008 0.00000 0.03793 0.03822 -1.03239 D23 1.89397 0.00074 0.00000 0.03355 0.03470 1.92867 D24 0.57823 0.00137 0.00000 0.05806 0.05733 0.63556 D25 -2.74038 0.00203 0.00000 0.05368 0.05382 -2.68656 D26 2.98789 0.00022 0.00000 -0.11082 -0.11251 2.87538 D27 -1.25338 -0.00143 0.00000 -0.15257 -0.15363 -1.40701 D28 0.86554 -0.00015 0.00000 -0.13009 -0.13320 0.73235 D29 -1.14057 0.00066 0.00000 -0.11342 -0.11361 -1.25419 D30 0.90134 -0.00100 0.00000 -0.15517 -0.15473 0.74661 D31 3.02027 0.00029 0.00000 -0.13269 -0.13430 2.88597 D32 0.85599 0.00135 0.00000 -0.10987 -0.11013 0.74586 D33 2.89791 -0.00030 0.00000 -0.15161 -0.15126 2.74665 D34 -1.26635 0.00098 0.00000 -0.12913 -0.13082 -1.39717 D35 0.06438 0.00031 0.00000 0.15731 0.15489 0.21926 D36 1.82648 0.00016 0.00000 0.14949 0.14807 1.97455 D37 -1.73558 0.00037 0.00000 0.10698 0.10560 -1.62999 D38 -1.72418 -0.00044 0.00000 0.11283 0.11205 -1.61213 D39 0.03792 -0.00059 0.00000 0.10501 0.10523 0.14316 D40 2.75904 -0.00038 0.00000 0.06250 0.06276 2.82180 D41 1.87886 -0.00037 0.00000 0.09984 0.09811 1.97697 D42 -2.64222 -0.00053 0.00000 0.09202 0.09129 -2.55093 D43 0.07890 -0.00032 0.00000 0.04951 0.04882 0.12772 Item Value Threshold Converged? Maximum Force 0.011656 0.000450 NO RMS Force 0.002526 0.000300 NO Maximum Displacement 0.255901 0.001800 NO RMS Displacement 0.088699 0.001200 NO Predicted change in Energy=-3.815471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285606 -0.865945 -0.484741 2 6 0 0.071837 -1.091249 -0.441709 3 6 0 -0.924998 1.516756 -0.379425 4 6 0 -1.784900 0.439817 -0.439004 5 1 0 -1.981274 -1.711411 -0.363263 6 1 0 -2.859149 0.616357 -0.276216 7 1 0 -1.318976 2.517127 -0.154599 8 1 0 0.457095 -2.111499 -0.313746 9 6 0 0.120525 1.071511 1.417475 10 1 0 0.913160 1.797660 1.180990 11 1 0 -0.732041 1.487327 1.972714 12 6 0 0.427506 -0.279741 1.486100 13 1 0 1.473303 -0.616197 1.439946 14 1 0 -0.271304 -0.949972 2.009851 15 1 0 0.795074 -0.389065 -0.883705 16 1 0 0.034578 1.519485 -0.920460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376686 0.000000 3 C 2.412134 2.792714 0.000000 4 C 1.398714 2.406584 1.379413 0.000000 5 H 1.101601 2.146164 3.396622 2.161499 0.000000 6 H 2.171805 3.396171 2.135956 1.100761 2.489326 7 H 3.399305 3.877779 1.098411 2.147833 4.285173 8 H 2.148872 1.098048 3.883135 3.398742 2.471471 9 C 3.057673 2.852450 2.126079 2.734264 3.915769 10 H 3.834582 3.418592 2.427473 3.427484 4.803753 11 H 3.447231 3.622805 2.360224 2.832345 4.153227 12 C 2.676304 2.121673 2.921790 3.019692 3.357387 13 H 3.373184 2.393827 3.689370 3.906598 4.047859 14 H 2.694226 2.479486 3.495812 3.196776 3.022492 15 H 2.171593 1.100680 2.616315 2.746102 3.118905 16 H 2.760980 2.654529 1.101596 2.169789 3.848742 6 7 8 9 10 6 H 0.000000 7 H 2.449458 0.000000 8 H 4.294192 4.960236 0.000000 9 C 3.457486 2.575536 3.638951 0.000000 10 H 4.212984 2.698863 4.209960 1.100676 0.000000 11 H 3.215721 2.435250 4.426454 1.099119 1.851977 12 C 3.835473 3.683011 2.568202 1.387383 2.155121 13 H 4.820222 4.489668 2.518739 2.163070 2.491490 14 H 3.791626 4.219388 2.697928 2.142623 3.104746 15 H 3.838393 3.666982 1.845498 2.807798 3.009764 16 H 3.099087 1.847685 3.705492 2.382018 2.294642 11 12 13 14 15 11 H 0.000000 12 C 2.168841 0.000000 13 H 3.093896 1.099556 0.000000 14 H 2.480742 1.100845 1.865436 0.000000 15 H 3.743268 2.400632 2.431242 3.134397 0.000000 16 H 2.993191 3.030370 3.493220 3.844282 2.054816 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 -1.203773 0.785041 -0.268259 2 6 0 -0.293044 1.389436 0.568725 3 6 0 -0.486623 -1.394966 0.474477 4 6 0 -1.290385 -0.609807 -0.325692 5 1 0 -1.727914 1.387304 -1.027258 6 1 0 -1.870104 -1.096027 -1.125186 7 1 0 -0.424482 -2.476144 0.290902 8 1 0 -0.111145 2.469909 0.496616 9 6 0 1.435597 -0.755611 -0.170896 10 1 0 1.922793 -1.210222 0.705149 11 1 0 1.327382 -1.425950 -1.035185 12 6 0 1.466730 0.621769 -0.334256 13 1 0 2.084246 1.247044 0.326599 14 1 0 1.258499 1.035918 -1.332745 15 1 0 -0.004281 0.947777 1.534669 16 1 0 -0.226005 -1.094778 1.501842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4034090 3.8519837 2.4812767 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 142.3395368118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970952 -0.006299 0.001034 0.239188 Ang= -27.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113040644050 A.U. after 14 cycles NFock= 13 Conv=0.53D-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 -0.006471455 0.001967987 0.000693868 2 6 0.007025189 -0.004590010 0.002871718 3 6 0.002577579 0.004568731 -0.001628053 4 6 -0.000888467 -0.000463075 0.000339629 5 1 -0.000764828 0.000671193 -0.001073659 6 1 -0.000970240 -0.003011913 -0.000164418 7 1 -0.000173765 0.000874319 0.000095174 8 1 0.000005060 -0.001258252 -0.000012136 9 6 0.002783002 -0.002489139 0.000413685 10 1 0.000014951 -0.000253758 0.000267767 11 1 -0.000791128 -0.001619335 0.000175908 12 6 -0.002944784 0.007760868 -0.000208608 13 1 -0.000769905 -0.000384460 -0.002050148 14 1 0.001679191 -0.001537740 -0.001454992 15 1 -0.000269356 0.000248300 0.000517908 16 1 -0.000041045 -0.000483718 0.001216357 ------------------------------------------------------------------- Cartesian Forces: Max 0.007760868 RMS 0.002378905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006425326 RMS 0.001412891 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 --- -0.05706 -0.00008 0.00900 0.01029 0.01324 Eigenvalues --- 0.01581 0.02317 0.02834 0.02998 0.03110 Eigenvalues --- 0.03303 0.03454 0.03882 0.03957 0.04240 Eigenvalues --- 0.04309 0.04626 0.05141 0.05441 0.06091 Eigenvalues --- 0.06628 0.06811 0.06938 0.08037 0.08820 Eigenvalues --- 0.10523 0.15466 0.17626 0.28665 0.30453 Eigenvalues --- 0.30963 0.31022 0.31116 0.32157 0.32293 Eigenvalues --- 0.33351 0.34056 0.34243 0.38747 0.40925 Eigenvalues --- 0.41119 0.47888 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 0.68882 0.44644 0.21661 -0.19547 0.15861 D40 D42 D24 R14 A9 1 0.15271 -0.14172 -0.13559 -0.11649 -0.11140 RFO step: Lambda0=2.736208368D-09 Lambda=-1.85528029D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05431864 RMS(Int)= 0.00167022 Iteration 2 RMS(Cart)= 0.00204526 RMS(Int)= 0.00055137 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00055137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60156 0.00643 0.00000 0.00995 0.01050 2.61206 R2 2.64319 0.00015 0.00000 -0.00292 -0.00249 2.64069 R3 2.08172 -0.00015 0.00000 0.00110 0.00110 2.08283 R4 2.07501 0.00117 0.00000 0.00060 0.00060 2.07561 R5 4.00938 -0.00205 0.00000 -0.02990 -0.03018 3.97920 R6 2.07998 -0.00023 0.00000 -0.00032 -0.00032 2.07967 R7 2.60671 0.00517 0.00000 0.00669 0.00658 2.61329 R8 2.07570 0.00088 0.00000 0.00042 0.00042 2.07612 R9 4.01771 0.00075 0.00000 0.00102 0.00099 4.01870 R10 2.08171 -0.00063 0.00000 -0.00197 -0.00197 2.07974 R11 2.08014 0.00044 0.00000 0.00248 0.00248 2.08261 R12 2.07998 -0.00021 0.00000 -0.00107 -0.00107 2.07891 R13 2.07703 0.00009 0.00000 0.00053 0.00053 2.07757 R14 2.62177 -0.00374 0.00000 -0.00926 -0.00965 2.61213 R15 2.07786 -0.00053 0.00000 0.00005 0.00005 2.07791 R16 2.08030 -0.00082 0.00000 -0.00267 -0.00267 2.07762 A1 2.09872 0.00018 0.00000 0.01017 0.00976 2.10847 A2 2.08705 0.00111 0.00000 0.00885 0.00903 2.09609 A3 2.07997 -0.00128 0.00000 -0.01722 -0.01709 2.06287 A4 2.09631 0.00086 0.00000 0.00322 0.00321 2.09952 A5 1.70227 -0.00123 0.00000 0.01771 0.01629 1.71856 A6 2.13051 -0.00092 0.00000 -0.01896 -0.01883 2.11168 A7 1.76265 0.00175 0.00000 0.00886 0.00952 1.77217 A8 1.99216 0.00021 0.00000 0.01049 0.01041 2.00258 A9 1.58151 -0.00094 0.00000 -0.01479 -0.01437 1.56714 A10 2.09011 0.00019 0.00000 0.00156 0.00210 2.09221 A11 1.75134 -0.00106 0.00000 -0.01099 -0.01163 1.73971 A12 2.12203 0.00016 0.00000 -0.00369 -0.00425 2.11778 A13 1.76616 0.00104 0.00000 0.00588 0.00622 1.77238 A14 1.99403 0.00004 0.00000 0.00802 0.00799 2.00201 A15 1.55805 -0.00087 0.00000 -0.00857 -0.00852 1.54953 A16 2.10334 0.00133 0.00000 0.01175 0.01070 2.11404 A17 2.09778 -0.00394 0.00000 -0.03462 -0.03412 2.06366 A18 2.06777 0.00257 0.00000 0.02273 0.02326 2.09103 A19 1.60519 -0.00002 0.00000 -0.01857 -0.01820 1.58699 A20 1.53707 0.00039 0.00000 0.02016 0.02152 1.55858 A21 1.93326 -0.00004 0.00000 -0.00568 -0.00774 1.92552 A22 2.00154 0.00065 0.00000 0.00768 0.00770 2.00924 A23 2.08729 0.00028 0.00000 0.00433 0.00480 2.09209 A24 2.11193 -0.00103 0.00000 -0.00956 -0.00986 2.10207 A25 1.86553 0.00365 0.00000 0.04150 0.03914 1.90468 A26 1.57506 -0.00242 0.00000 -0.02022 -0.01891 1.55615 A27 1.66395 -0.00242 0.00000 -0.04036 -0.04019 1.62375 A28 2.10180 0.00037 0.00000 -0.00081 -0.00052 2.10128 A29 2.06696 0.00053 0.00000 0.01896 0.01959 2.08655 A30 2.02354 -0.00052 0.00000 -0.01193 -0.01277 2.01076 D1 2.96855 -0.00047 0.00000 -0.00236 -0.00276 2.96578 D2 1.09407 -0.00205 0.00000 -0.02552 -0.02604 1.06803 D3 -0.57248 0.00005 0.00000 -0.01556 -0.01548 -0.58796 D4 0.02821 -0.00036 0.00000 -0.01062 -0.01082 0.01739 D5 -1.84626 -0.00193 0.00000 -0.03378 -0.03410 -1.88036 D6 2.77037 0.00016 0.00000 -0.02382 -0.02354 2.74683 D7 0.02442 -0.00024 0.00000 -0.01334 -0.01317 0.01125 D8 -2.93354 -0.00027 0.00000 -0.01482 -0.01454 -2.94807 D9 2.96557 -0.00008 0.00000 -0.00214 -0.00234 2.96324 D10 0.00761 -0.00011 0.00000 -0.00362 -0.00370 0.00391 D11 -1.11543 0.00124 0.00000 0.10416 0.10447 -1.01096 D12 3.03775 0.00101 0.00000 0.10422 0.10449 -3.14094 D13 1.01165 0.00191 0.00000 0.12040 0.11998 1.13163 D14 3.02513 0.00023 0.00000 0.09265 0.09286 3.11800 D15 0.89513 0.00000 0.00000 0.09271 0.09288 0.98801 D16 -1.13097 0.00089 0.00000 0.10889 0.10837 -1.02260 D17 1.02226 0.00004 0.00000 0.08425 0.08446 1.10672 D18 -1.10775 -0.00019 0.00000 0.08431 0.08448 -1.02327 D19 -3.13385 0.00070 0.00000 0.10048 0.09997 -3.03388 D20 -2.94123 0.00075 0.00000 0.00180 0.00193 -2.93930 D21 0.01984 0.00011 0.00000 -0.00267 -0.00264 0.01720 D22 -1.03239 0.00137 0.00000 0.00221 0.00252 -1.02987 D23 1.92867 0.00074 0.00000 -0.00226 -0.00204 1.92663 D24 0.63556 -0.00030 0.00000 -0.01594 -0.01596 0.61960 D25 -2.68656 -0.00094 0.00000 -0.02041 -0.02053 -2.70709 D26 2.87538 -0.00013 0.00000 0.07466 0.07427 2.94965 D27 -1.40701 0.00053 0.00000 0.08320 0.08260 -1.32442 D28 0.73235 -0.00043 0.00000 0.08028 0.07947 0.81181 D29 -1.25419 0.00006 0.00000 0.07447 0.07451 -1.17967 D30 0.74661 0.00072 0.00000 0.08300 0.08284 0.82945 D31 2.88597 -0.00024 0.00000 0.08008 0.07971 2.96568 D32 0.74586 -0.00001 0.00000 0.08130 0.08132 0.82718 D33 2.74665 0.00066 0.00000 0.08983 0.08965 2.83630 D34 -1.39717 -0.00030 0.00000 0.08691 0.08652 -1.31066 D35 0.21926 -0.00010 0.00000 -0.10420 -0.10503 0.11423 D36 1.97455 -0.00054 0.00000 -0.10232 -0.10296 1.87159 D37 -1.62999 0.00026 0.00000 -0.09041 -0.09069 -1.72068 D38 -1.61213 -0.00021 0.00000 -0.07902 -0.07921 -1.69134 D39 0.14316 -0.00065 0.00000 -0.07714 -0.07714 0.06602 D40 2.82180 0.00015 0.00000 -0.06523 -0.06487 2.75693 D41 1.97697 -0.00015 0.00000 -0.08727 -0.08799 1.88898 D42 -2.55093 -0.00059 0.00000 -0.08540 -0.08591 -2.63684 D43 0.12772 0.00021 0.00000 -0.07349 -0.07365 0.05407 Item Value Threshold Converged? Maximum Force 0.006425 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.197770 0.001800 NO RMS Displacement 0.054070 0.001200 NO Predicted change in Energy=-1.141042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299113 -0.856687 -0.474553 2 6 0 0.056235 -1.121740 -0.416528 3 6 0 -0.902419 1.530321 -0.386475 4 6 0 -1.772840 0.457782 -0.452975 5 1 0 -2.027901 -1.674885 -0.355251 6 1 0 -2.853966 0.620206 -0.313880 7 1 0 -1.289678 2.537339 -0.179256 8 1 0 0.413915 -2.149537 -0.267853 9 6 0 0.090551 1.072339 1.437450 10 1 0 0.846128 1.847556 1.241527 11 1 0 -0.796176 1.413991 1.990325 12 6 0 0.460679 -0.259249 1.461375 13 1 0 1.516238 -0.545403 1.347405 14 1 0 -0.166649 -0.986887 1.995932 15 1 0 0.786846 -0.442541 -0.881311 16 1 0 0.072980 1.508355 -0.895723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382240 0.000000 3 C 2.421349 2.820168 0.000000 4 C 1.397394 2.416968 1.382894 0.000000 5 H 1.102185 2.157161 3.397209 2.150087 0.000000 6 H 2.150487 3.393255 2.154557 1.102072 2.439577 7 H 3.406861 3.905976 1.098634 2.152423 4.280044 8 H 2.156073 1.098364 3.910008 3.407973 2.489055 9 C 3.050911 2.872698 2.126602 2.724630 3.904977 10 H 3.854856 3.491389 2.410071 3.414938 4.818436 11 H 3.388886 3.598538 2.382017 2.799629 4.069401 12 C 2.683583 2.105703 2.911210 3.027784 3.390750 13 H 3.367882 2.361193 3.628342 3.881466 4.090927 14 H 2.720794 2.426484 3.543100 3.265588 3.076631 15 H 2.165223 1.100512 2.643986 2.747007 3.117404 16 H 2.766486 2.673445 1.100553 2.169511 3.852119 6 7 8 9 10 6 H 0.000000 7 H 2.478007 0.000000 8 H 4.283998 4.987674 0.000000 9 C 3.455685 2.581665 3.659659 0.000000 10 H 4.197186 2.656330 4.294390 1.100111 0.000000 11 H 3.189664 2.492497 4.388897 1.099400 1.856297 12 C 3.861585 3.684606 2.562344 1.382278 2.153028 13 H 4.818422 4.439274 2.529312 2.158189 2.487269 14 H 3.890970 4.291015 2.610274 2.149062 3.103049 15 H 3.834960 3.699260 1.851821 2.855931 3.123219 16 H 3.113577 1.851748 3.727014 2.373629 2.297967 11 12 13 14 15 11 H 0.000000 12 C 2.158518 0.000000 13 H 3.098358 1.099580 0.000000 14 H 2.482046 1.099431 1.856772 0.000000 15 H 3.768151 2.372374 2.347290 3.079609 0.000000 16 H 3.015561 2.971640 3.366383 3.826921 2.077452 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 -1.212494 0.767584 -0.275028 2 6 0 -0.300564 1.411410 0.540117 3 6 0 -0.464385 -1.403596 0.492591 4 6 0 -1.287947 -0.627505 -0.302283 5 1 0 -1.762896 1.333970 -1.043844 6 1 0 -1.891270 -1.101726 -1.093281 7 1 0 -0.402195 -2.487161 0.322256 8 1 0 -0.131714 2.491843 0.437362 9 6 0 1.432423 -0.751888 -0.214398 10 1 0 1.938611 -1.266303 0.615900 11 1 0 1.287973 -1.357942 -1.120220 12 6 0 1.467381 0.627708 -0.293051 13 1 0 2.049786 1.211818 0.434064 14 1 0 1.298564 1.120058 -1.261473 15 1 0 -0.020421 0.992477 1.518454 16 1 0 -0.172924 -1.079313 1.503091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3825811 3.8694184 2.4679439 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 142.3015217206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000287 -0.001900 -0.003669 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111910534625 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 -0.001289272 0.000600545 0.000217183 2 6 -0.000121935 -0.000731716 0.000952776 3 6 -0.000531864 -0.000582265 0.000222851 4 6 0.000345845 0.000421665 0.000472625 5 1 0.000757053 -0.000203562 -0.000697625 6 1 0.000227970 0.000371927 -0.000195725 7 1 0.000008117 0.000242605 -0.000086272 8 1 -0.000282450 -0.000444906 -0.000000969 9 6 -0.000583496 0.002280657 -0.000840607 10 1 0.000101420 0.000088362 0.000275654 11 1 -0.000160980 -0.000563524 0.000291373 12 6 0.000143239 -0.000836367 -0.000524496 13 1 0.000751176 0.000384255 0.000095286 14 1 0.000087324 -0.000673419 0.000058036 15 1 0.000535330 -0.000216673 -0.000409990 16 1 0.000012521 -0.000137582 0.000169900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280657 RMS 0.000575462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706974 RMS 0.000330625 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 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05719 -0.00083 0.00940 0.01112 0.01333 Eigenvalues --- 0.01620 0.02348 0.02824 0.03021 0.03113 Eigenvalues --- 0.03315 0.03448 0.03894 0.03983 0.04232 Eigenvalues --- 0.04302 0.04603 0.05141 0.05469 0.06084 Eigenvalues --- 0.06641 0.06815 0.06936 0.08030 0.08808 Eigenvalues --- 0.10544 0.15489 0.17634 0.28707 0.30458 Eigenvalues --- 0.30963 0.31022 0.31110 0.32169 0.32292 Eigenvalues --- 0.33354 0.34057 0.34237 0.38790 0.40921 Eigenvalues --- 0.41123 0.48058 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 0.68124 0.45401 0.22221 -0.19558 0.16271 D40 D24 D42 R14 A9 1 0.15925 -0.13659 -0.13465 -0.11715 -0.11193 RFO step: Lambda0=1.018452293D-05 Lambda=-1.61072743D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10937061 RMS(Int)= 0.00745620 Iteration 2 RMS(Cart)= 0.00844594 RMS(Int)= 0.00207223 Iteration 3 RMS(Cart)= 0.00004617 RMS(Int)= 0.00207189 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00207189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61206 0.00061 0.00000 -0.01026 -0.01027 2.60179 R2 2.64069 0.00047 0.00000 0.00424 0.00574 2.64643 R3 2.08283 -0.00042 0.00000 -0.00303 -0.00303 2.07980 R4 2.07561 0.00032 0.00000 0.00233 0.00233 2.07794 R5 3.97920 0.00001 0.00000 0.15995 0.15923 4.13843 R6 2.07967 0.00039 0.00000 0.00182 0.00182 2.08149 R7 2.61329 -0.00050 0.00000 -0.01844 -0.01691 2.59638 R8 2.07612 0.00020 0.00000 0.00414 0.00414 2.08025 R9 4.01870 -0.00035 0.00000 -0.07474 -0.07505 3.94364 R10 2.07974 -0.00006 0.00000 0.00364 0.00364 2.08338 R11 2.08261 -0.00019 0.00000 -0.00312 -0.00312 2.07949 R12 2.07891 0.00008 0.00000 0.00276 0.00276 2.08167 R13 2.07757 0.00010 0.00000 0.00213 0.00213 2.07969 R14 2.61213 0.00171 0.00000 0.02639 0.02499 2.63711 R15 2.07791 0.00061 0.00000 0.00402 0.00402 2.08193 R16 2.07762 0.00042 0.00000 0.00129 0.00129 2.07891 A1 2.10847 0.00003 0.00000 0.00630 0.00500 2.11347 A2 2.09609 -0.00066 0.00000 -0.05582 -0.05509 2.04099 A3 2.06287 0.00067 0.00000 0.04976 0.05015 2.11302 A4 2.09952 0.00007 0.00000 -0.01619 -0.01529 2.08423 A5 1.71856 0.00001 0.00000 0.01828 0.01460 1.73316 A6 2.11168 -0.00015 0.00000 0.02947 0.02909 2.14077 A7 1.77217 0.00034 0.00000 0.00887 0.01175 1.78392 A8 2.00258 -0.00004 0.00000 -0.00733 -0.00753 1.99505 A9 1.56714 -0.00006 0.00000 -0.04180 -0.04166 1.52548 A10 2.09221 -0.00008 0.00000 -0.00324 -0.00305 2.08916 A11 1.73971 0.00026 0.00000 0.01524 0.01111 1.75082 A12 2.11778 0.00005 0.00000 0.00831 0.00866 2.12644 A13 1.77238 0.00003 0.00000 0.00420 0.00699 1.77936 A14 2.00201 0.00002 0.00000 -0.01360 -0.01384 1.98818 A15 1.54953 -0.00029 0.00000 0.00140 0.00161 1.55114 A16 2.11404 0.00037 0.00000 -0.01048 -0.01034 2.10370 A17 2.06366 0.00023 0.00000 0.04800 0.04756 2.11122 A18 2.09103 -0.00058 0.00000 -0.04026 -0.04035 2.05069 A19 1.58699 0.00023 0.00000 -0.01914 -0.01471 1.57228 A20 1.55858 0.00024 0.00000 0.08375 0.08695 1.64554 A21 1.92552 -0.00020 0.00000 -0.02134 -0.03085 1.89467 A22 2.00924 0.00018 0.00000 0.01544 0.01469 2.02393 A23 2.09209 0.00008 0.00000 -0.00704 -0.00741 2.08468 A24 2.10207 -0.00035 0.00000 -0.02406 -0.02290 2.07917 A25 1.90468 0.00017 0.00000 0.02031 0.01070 1.91538 A26 1.55615 0.00023 0.00000 0.05498 0.05827 1.61442 A27 1.62375 -0.00030 0.00000 -0.08749 -0.08224 1.54152 A28 2.10128 -0.00008 0.00000 -0.02140 -0.02117 2.08011 A29 2.08655 0.00003 0.00000 0.01702 0.01680 2.10335 A30 2.01076 0.00000 0.00000 0.00951 0.01041 2.02118 D1 2.96578 0.00015 0.00000 -0.03132 -0.03313 2.93266 D2 1.06803 -0.00029 0.00000 -0.04852 -0.05142 1.01662 D3 -0.58796 -0.00020 0.00000 -0.01621 -0.01671 -0.60467 D4 0.01739 -0.00011 0.00000 -0.03823 -0.03881 -0.02142 D5 -1.88036 -0.00055 0.00000 -0.05542 -0.05710 -1.93746 D6 2.74683 -0.00046 0.00000 -0.02311 -0.02239 2.72444 D7 0.01125 -0.00004 0.00000 -0.02916 -0.02985 -0.01859 D8 -2.94807 -0.00010 0.00000 -0.00804 -0.00674 -2.95481 D9 2.96324 0.00008 0.00000 -0.03371 -0.03549 2.92774 D10 0.00391 0.00001 0.00000 -0.01260 -0.01239 -0.00848 D11 -1.01096 0.00051 0.00000 0.19978 0.20097 -0.80998 D12 -3.14094 0.00047 0.00000 0.19678 0.19661 -2.94433 D13 1.13163 0.00046 0.00000 0.18518 0.18680 1.31843 D14 3.11800 0.00032 0.00000 0.20801 0.20839 -2.95680 D15 0.98801 0.00028 0.00000 0.20501 0.20403 1.19204 D16 -1.02260 0.00028 0.00000 0.19341 0.19422 -0.82838 D17 1.10672 0.00035 0.00000 0.22407 0.22446 1.33117 D18 -1.02327 0.00031 0.00000 0.22107 0.22009 -0.80317 D19 -3.03388 0.00030 0.00000 0.20947 0.21029 -2.82360 D20 -2.93930 -0.00013 0.00000 -0.07681 -0.07503 -3.01432 D21 0.01720 0.00002 0.00000 -0.08911 -0.08837 -0.07117 D22 -1.02987 0.00006 0.00000 -0.06275 -0.06025 -1.09012 D23 1.92663 0.00021 0.00000 -0.07506 -0.07359 1.85303 D24 0.61960 -0.00011 0.00000 -0.04975 -0.04932 0.57028 D25 -2.70709 0.00004 0.00000 -0.06206 -0.06266 -2.76975 D26 2.94965 0.00007 0.00000 0.18169 0.18227 3.13192 D27 -1.32442 0.00026 0.00000 0.19827 0.19857 -1.12585 D28 0.81181 -0.00007 0.00000 0.20345 0.20360 1.01541 D29 -1.17967 0.00009 0.00000 0.18507 0.18548 -0.99419 D30 0.82945 0.00028 0.00000 0.20165 0.20178 1.03123 D31 2.96568 -0.00005 0.00000 0.20683 0.20681 -3.11069 D32 0.82718 0.00006 0.00000 0.17176 0.17217 0.99935 D33 2.83630 0.00024 0.00000 0.18833 0.18847 3.02477 D34 -1.31066 -0.00008 0.00000 0.19352 0.19350 -1.11715 D35 0.11423 -0.00012 0.00000 -0.22731 -0.22509 -0.11086 D36 1.87159 0.00024 0.00000 -0.15513 -0.15535 1.71624 D37 -1.72068 0.00012 0.00000 -0.13975 -0.13730 -1.85798 D38 -1.69134 -0.00031 0.00000 -0.18498 -0.18279 -1.87413 D39 0.06602 0.00005 0.00000 -0.11279 -0.11306 -0.04703 D40 2.75693 -0.00007 0.00000 -0.09741 -0.09500 2.66193 D41 1.88898 -0.00013 0.00000 -0.14800 -0.14814 1.74084 D42 -2.63684 0.00023 0.00000 -0.07582 -0.07841 -2.71525 D43 0.05407 0.00011 0.00000 -0.06043 -0.06035 -0.00628 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.394090 0.001800 NO RMS Displacement 0.111823 0.001200 NO Predicted change in Energy=-1.561304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342162 -0.852074 -0.483611 2 6 0 -0.004882 -1.176802 -0.440856 3 6 0 -0.846031 1.503240 -0.381953 4 6 0 -1.763035 0.483491 -0.465300 5 1 0 -2.059802 -1.675599 -0.349159 6 1 0 -2.823493 0.741033 -0.323797 7 1 0 -1.193114 2.539198 -0.247288 8 1 0 0.292109 -2.219531 -0.257479 9 6 0 0.006551 1.088070 1.477034 10 1 0 0.679866 1.952433 1.363108 11 1 0 -0.923040 1.271944 2.036685 12 6 0 0.535843 -0.202750 1.444559 13 1 0 1.613758 -0.336860 1.260513 14 1 0 0.034749 -1.025453 1.975892 15 1 0 0.771691 -0.562283 -0.923089 16 1 0 0.155822 1.422903 -0.835049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376807 0.000000 3 C 2.409145 2.809559 0.000000 4 C 1.400430 2.418320 1.373947 0.000000 5 H 1.100580 2.116579 3.402841 2.182482 0.000000 6 H 2.181254 3.411211 2.120070 1.100419 2.534556 7 H 3.402762 3.906151 1.100823 2.144358 4.304188 8 H 2.142876 1.099597 3.894853 3.401931 2.415731 9 C 3.070393 2.967840 2.086886 2.696221 3.904184 10 H 3.919723 3.676312 2.361223 3.386537 4.858009 11 H 3.322500 3.602441 2.430893 2.754483 3.958849 12 C 2.768820 2.189965 2.855893 3.066485 3.481965 13 H 3.470574 2.494024 3.483421 3.879966 4.228275 14 H 2.824022 2.421806 3.567842 3.386496 3.196200 15 H 2.178416 1.101475 2.678851 2.779938 3.096162 16 H 2.746449 2.634327 1.102479 2.168230 3.840025 6 7 8 9 10 6 H 0.000000 7 H 2.428454 0.000000 8 H 4.298408 4.985127 0.000000 9 C 3.372325 2.553087 3.745704 0.000000 10 H 4.072673 2.538843 4.492431 1.101570 0.000000 11 H 3.076600 2.625911 4.350881 1.100527 1.867105 12 C 3.911898 3.656490 2.650234 1.395500 2.161525 13 H 4.833331 4.292284 2.755994 2.158801 2.474578 14 H 4.071682 4.376861 2.545584 2.171781 3.107971 15 H 3.870806 3.733143 1.849190 3.011593 3.399842 16 H 3.098813 1.846945 3.690459 2.340966 2.320973 11 12 13 14 15 11 H 0.000000 12 C 2.157238 0.000000 13 H 3.102586 1.101708 0.000000 14 H 2.489797 1.100114 1.865261 0.000000 15 H 3.872566 2.406376 2.351172 3.026830 0.000000 16 H 3.071415 2.825557 3.100600 3.729677 2.080387 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 -1.395584 0.397751 -0.308640 2 6 0 -0.736466 1.309300 0.485235 3 6 0 -0.054511 -1.415728 0.538001 4 6 0 -1.064501 -0.962583 -0.275824 5 1 0 -2.055774 0.802901 -1.090484 6 1 0 -1.463408 -1.660646 -1.027158 7 1 0 0.275495 -2.463441 0.465868 8 1 0 -0.873563 2.384649 0.300992 9 6 0 1.570968 -0.393461 -0.279241 10 1 0 2.237379 -0.852005 0.468483 11 1 0 1.511102 -0.907131 -1.250692 12 6 0 1.310625 0.976166 -0.217892 13 1 0 1.741151 1.568446 0.605279 14 1 0 1.054644 1.537428 -1.128775 15 1 0 -0.375403 1.065005 1.496769 16 1 0 0.165189 -0.943876 1.509879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3972073 3.7944696 2.4371109 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 141.9875702482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991006 0.008660 0.003148 -0.133501 Ang= 15.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113288248643 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 0.002098872 -0.001289421 0.002674729 2 6 0.004774319 -0.000636843 -0.000941287 3 6 0.005376980 0.010462132 -0.004322716 4 6 -0.003705933 -0.004597717 0.001463153 5 1 -0.005083136 0.002936588 -0.000336199 6 1 -0.002282547 -0.004805123 -0.001353248 7 1 0.000304061 -0.000314942 0.001254427 8 1 0.000743559 0.000532906 0.000554556 9 6 0.008717467 -0.018454200 0.003717130 10 1 -0.001094732 -0.000450463 0.000130036 11 1 0.000238576 0.000888789 -0.002025233 12 6 -0.005172566 0.015459310 0.001797890 13 1 -0.003124584 -0.001423518 -0.002194882 14 1 0.000255643 0.001359845 -0.001906693 15 1 -0.001409178 0.000539348 0.002199528 16 1 -0.000636802 -0.000206691 -0.000711192 ------------------------------------------------------------------- Cartesian Forces: Max 0.018454200 RMS 0.004643386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016286632 RMS 0.002616893 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 18 19 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 --- -0.05628 0.00047 0.00449 0.00973 0.01350 Eigenvalues --- 0.01490 0.02483 0.02618 0.02993 0.03174 Eigenvalues --- 0.03349 0.03482 0.03770 0.04189 0.04257 Eigenvalues --- 0.04322 0.04647 0.05154 0.05599 0.06487 Eigenvalues --- 0.06778 0.06846 0.07345 0.08224 0.08936 Eigenvalues --- 0.10575 0.15481 0.17727 0.29027 0.30529 Eigenvalues --- 0.30965 0.31025 0.31210 0.32235 0.32292 Eigenvalues --- 0.33421 0.34068 0.34410 0.39712 0.40926 Eigenvalues --- 0.41323 0.48114 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D25 D3 1 0.66659 0.47488 0.22120 -0.20326 0.16378 D40 D24 D42 A9 R14 1 0.16143 -0.14261 -0.12724 -0.10985 -0.10447 RFO step: Lambda0=1.197558154D-04 Lambda=-3.61975398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03047552 RMS(Int)= 0.00133310 Iteration 2 RMS(Cart)= 0.00127760 RMS(Int)= 0.00054387 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00054387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60179 0.00245 0.00000 -0.00663 -0.00687 2.59492 R2 2.64643 -0.00260 0.00000 -0.00375 -0.00403 2.64240 R3 2.07980 0.00108 0.00000 0.00434 0.00434 2.08413 R4 2.07794 -0.00021 0.00000 -0.00103 -0.00103 2.07691 R5 4.13843 -0.00261 0.00000 -0.00952 -0.00951 4.12893 R6 2.08149 -0.00166 0.00000 -0.00619 -0.00619 2.07530 R7 2.59638 0.00905 0.00000 0.02892 0.02887 2.62525 R8 2.08025 -0.00024 0.00000 -0.00378 -0.00378 2.07647 R9 3.94364 0.00330 0.00000 -0.02562 -0.02544 3.91821 R10 2.08338 -0.00027 0.00000 0.00060 0.00060 2.08398 R11 2.07949 0.00090 0.00000 0.00064 0.00064 2.08013 R12 2.08167 -0.00104 0.00000 0.00112 0.00112 2.08279 R13 2.07969 -0.00108 0.00000 0.00074 0.00074 2.08043 R14 2.63711 -0.01629 0.00000 -0.05046 -0.05018 2.58693 R15 2.08193 -0.00252 0.00000 -0.00811 -0.00811 2.07382 R16 2.07891 -0.00205 0.00000 -0.00322 -0.00322 2.07570 A1 2.11347 0.00056 0.00000 0.01306 0.01280 2.12627 A2 2.04099 0.00560 0.00000 0.06830 0.06806 2.10905 A3 2.11302 -0.00618 0.00000 -0.07306 -0.07374 2.03928 A4 2.08423 0.00037 0.00000 0.00123 0.00081 2.08505 A5 1.73316 -0.00141 0.00000 -0.01514 -0.01538 1.71778 A6 2.14077 0.00022 0.00000 0.00928 0.00912 2.14989 A7 1.78392 0.00041 0.00000 -0.00618 -0.00581 1.77811 A8 1.99505 0.00014 0.00000 0.00392 0.00368 1.99873 A9 1.52548 -0.00087 0.00000 -0.01588 -0.01594 1.50954 A10 2.08916 0.00122 0.00000 0.01645 0.01628 2.10544 A11 1.75082 -0.00337 0.00000 -0.02731 -0.02732 1.72350 A12 2.12644 -0.00067 0.00000 -0.03920 -0.03878 2.08766 A13 1.77936 0.00141 0.00000 0.01909 0.01937 1.79874 A14 1.98818 -0.00003 0.00000 0.01046 0.00975 1.99793 A15 1.55114 0.00085 0.00000 0.03740 0.03687 1.58801 A16 2.10370 -0.00039 0.00000 0.00224 0.00218 2.10588 A17 2.11122 -0.00548 0.00000 -0.07262 -0.07335 2.03787 A18 2.05069 0.00587 0.00000 0.07871 0.07844 2.12912 A19 1.57228 -0.00139 0.00000 -0.01034 -0.01063 1.56165 A20 1.64554 -0.00129 0.00000 -0.00475 -0.00505 1.64049 A21 1.89467 0.00195 0.00000 0.02789 0.02777 1.92245 A22 2.02393 -0.00043 0.00000 -0.03001 -0.03003 1.99390 A23 2.08468 0.00029 0.00000 0.01517 0.01490 2.09958 A24 2.07917 0.00038 0.00000 0.00623 0.00637 2.08554 A25 1.91538 0.00324 0.00000 -0.00105 -0.00107 1.91430 A26 1.61442 -0.00256 0.00000 0.00355 0.00346 1.61788 A27 1.54152 -0.00212 0.00000 -0.05231 -0.05250 1.48902 A28 2.08011 0.00039 0.00000 0.02303 0.02261 2.10273 A29 2.10335 0.00023 0.00000 -0.00331 -0.00382 2.09953 A30 2.02118 -0.00014 0.00000 0.00017 -0.00028 2.02090 D1 2.93266 -0.00136 0.00000 -0.02132 -0.02086 2.91179 D2 1.01662 -0.00106 0.00000 -0.00434 -0.00412 1.01249 D3 -0.60467 0.00086 0.00000 0.02280 0.02349 -0.58117 D4 -0.02142 -0.00057 0.00000 -0.06261 -0.06352 -0.08494 D5 -1.93746 -0.00027 0.00000 -0.04563 -0.04677 -1.98424 D6 2.72444 0.00165 0.00000 -0.01849 -0.01916 2.70528 D7 -0.01859 0.00069 0.00000 0.00534 0.00531 -0.01328 D8 -2.95481 -0.00003 0.00000 -0.05193 -0.04926 -3.00407 D9 2.92774 0.00117 0.00000 0.06394 0.06121 2.98895 D10 -0.00848 0.00045 0.00000 0.00668 0.00664 -0.00184 D11 -0.80998 -0.00047 0.00000 0.00410 0.00352 -0.80646 D12 -2.94433 -0.00065 0.00000 -0.02251 -0.02264 -2.96697 D13 1.31843 -0.00047 0.00000 -0.02085 -0.02098 1.29745 D14 -2.95680 -0.00049 0.00000 0.01037 0.00997 -2.94683 D15 1.19204 -0.00067 0.00000 -0.01624 -0.01618 1.17586 D16 -0.82838 -0.00049 0.00000 -0.01457 -0.01453 -0.84291 D17 1.33117 -0.00047 0.00000 0.01010 0.00978 1.34095 D18 -0.80317 -0.00064 0.00000 -0.01650 -0.01638 -0.81955 D19 -2.82360 -0.00046 0.00000 -0.01484 -0.01472 -2.83832 D20 -3.01432 0.00199 0.00000 -0.00581 -0.00628 -3.02061 D21 -0.07117 0.00140 0.00000 0.03247 0.03333 -0.03784 D22 -1.09012 0.00193 0.00000 0.00570 0.00520 -1.08492 D23 1.85303 0.00134 0.00000 0.04398 0.04482 1.89785 D24 0.57028 0.00063 0.00000 0.02380 0.02332 0.59360 D25 -2.76975 0.00004 0.00000 0.06208 0.06293 -2.70682 D26 3.13192 -0.00045 0.00000 0.01650 0.01663 -3.13464 D27 -1.12585 -0.00104 0.00000 -0.01467 -0.01448 -1.14032 D28 1.01541 -0.00061 0.00000 -0.00146 -0.00103 1.01438 D29 -0.99419 0.00012 0.00000 0.03094 0.03069 -0.96350 D30 1.03123 -0.00048 0.00000 -0.00023 -0.00042 1.03081 D31 -3.11069 -0.00004 0.00000 0.01297 0.01303 -3.09767 D32 0.99935 0.00038 0.00000 0.05142 0.05168 1.05104 D33 3.02477 -0.00022 0.00000 0.02025 0.02058 3.04535 D34 -1.11715 0.00021 0.00000 0.03345 0.03402 -1.08313 D35 -0.11086 -0.00049 0.00000 -0.00712 -0.00701 -0.11786 D36 1.71624 -0.00133 0.00000 0.00855 0.00853 1.72477 D37 -1.85798 -0.00009 0.00000 0.06062 0.06062 -1.79736 D38 -1.87413 -0.00015 0.00000 -0.01908 -0.01905 -1.89318 D39 -0.04703 -0.00099 0.00000 -0.00341 -0.00351 -0.05055 D40 2.66193 0.00025 0.00000 0.04866 0.04857 2.71050 D41 1.74084 -0.00060 0.00000 0.00898 0.00918 1.75002 D42 -2.71525 -0.00143 0.00000 0.02465 0.02472 -2.69053 D43 -0.00628 -0.00020 0.00000 0.07672 0.07680 0.07052 Item Value Threshold Converged? Maximum Force 0.016287 0.000450 NO RMS Force 0.002617 0.000300 NO Maximum Displacement 0.164582 0.001800 NO RMS Displacement 0.030740 0.001200 NO Predicted change in Energy=-1.866219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327054 -0.845880 -0.461428 2 6 0 0.005323 -1.176988 -0.434150 3 6 0 -0.838435 1.524603 -0.370315 4 6 0 -1.756880 0.484513 -0.438200 5 1 0 -2.104610 -1.622168 -0.365934 6 1 0 -2.838937 0.653940 -0.328125 7 1 0 -1.176005 2.561887 -0.238046 8 1 0 0.299966 -2.216972 -0.235304 9 6 0 0.015344 1.072192 1.464210 10 1 0 0.673329 1.950613 1.363226 11 1 0 -0.910283 1.263276 2.028763 12 6 0 0.541686 -0.191304 1.440598 13 1 0 1.615564 -0.343896 1.273788 14 1 0 0.010510 -1.021956 1.924723 15 1 0 0.786794 -0.563407 -0.901980 16 1 0 0.138517 1.422509 -0.871617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373174 0.000000 3 C 2.422033 2.831006 0.000000 4 C 1.398298 2.421975 1.389222 0.000000 5 H 1.102876 2.157466 3.391960 2.136409 0.000000 6 H 2.133781 3.384280 2.182165 1.100758 2.391931 7 H 3.418420 3.925963 1.098821 2.166324 4.287771 8 H 2.139677 1.099054 3.913255 3.401441 2.480492 9 C 3.031356 2.943244 2.073426 2.665578 3.886285 10 H 3.892463 3.668607 2.339246 3.361621 4.844760 11 H 3.289877 3.585967 2.414337 2.721966 3.935324 12 C 2.745608 2.184935 2.851048 3.044670 3.509104 13 H 3.452819 2.490777 3.495206 3.871762 4.261732 14 H 2.741130 2.363968 3.531694 3.313083 3.175074 15 H 2.177666 1.098200 2.698856 2.789894 3.125466 16 H 2.731620 2.639414 1.102797 2.158754 3.815416 6 7 8 9 10 6 H 0.000000 7 H 2.532532 0.000000 8 H 4.254816 5.001599 0.000000 9 C 3.396221 2.556596 3.713214 0.000000 10 H 4.108288 2.521461 4.479226 1.102164 0.000000 11 H 3.105787 2.625914 4.324676 1.100917 1.850188 12 C 3.907867 3.653543 2.640153 1.368947 2.147353 13 H 4.837807 4.303728 2.741637 2.145290 2.482051 14 H 4.000411 4.350784 2.485470 2.144190 3.096897 15 H 3.867450 3.749781 1.848171 2.978116 3.385902 16 H 3.122709 1.851368 3.698214 2.365160 2.357846 11 12 13 14 15 11 H 0.000000 12 C 2.137745 0.000000 13 H 3.087537 1.097416 0.000000 14 H 2.465962 1.098411 1.860021 0.000000 15 H 3.847869 2.384578 2.338592 2.967007 0.000000 16 H 3.088290 2.848382 3.147160 3.716358 2.089270 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 -1.382064 0.394622 -0.299009 2 6 0 -0.735275 1.310958 0.493202 3 6 0 -0.029077 -1.430133 0.541192 4 6 0 -1.048283 -0.963109 -0.279202 5 1 0 -2.093903 0.721165 -1.075534 6 1 0 -1.523596 -1.601505 -1.039594 7 1 0 0.309394 -2.473420 0.474879 8 1 0 -0.868670 2.384232 0.297730 9 6 0 1.550827 -0.371582 -0.284924 10 1 0 2.233280 -0.843933 0.440269 11 1 0 1.491987 -0.890115 -1.254295 12 6 0 1.300882 0.972955 -0.223565 13 1 0 1.739057 1.584666 0.575269 14 1 0 0.979152 1.518254 -1.121143 15 1 0 -0.350079 1.074427 1.494062 16 1 0 0.141316 -0.956039 1.522193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3942357 3.8451747 2.4595924 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 142.2577425925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000487 -0.003837 -0.002668 Ang= -0.54 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) = 0.113074356286 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 -0.002973946 -0.000004398 -0.002619706 2 6 0.003300943 -0.004406179 0.001137589 3 6 -0.009640275 -0.006819216 -0.006489561 4 6 0.004810889 0.007361393 -0.002183940 5 1 0.002046495 -0.001743490 0.001541787 6 1 0.000785463 0.004162080 0.001049743 7 1 -0.000602585 -0.000850653 0.001789099 8 1 0.000817613 -0.000296422 -0.000630407 9 6 -0.000744857 0.013029215 0.006355387 10 1 0.000800054 -0.000103238 -0.000041867 11 1 -0.001648979 0.000450157 -0.001736245 12 6 0.002180317 -0.011184927 0.000592754 13 1 0.000242603 -0.001436803 -0.002551936 14 1 0.000912138 -0.000689722 0.002160726 15 1 -0.000671920 0.001633990 0.000210861 16 1 0.000386045 0.000898213 0.001415715 ------------------------------------------------------------------- Cartesian Forces: Max 0.013029215 RMS 0.003854911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013214123 RMS 0.002219059 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 18 19 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 --- -0.05360 -0.00616 0.00544 0.00999 0.01364 Eigenvalues --- 0.01524 0.02412 0.02526 0.02937 0.03179 Eigenvalues --- 0.03329 0.03480 0.03775 0.04177 0.04336 Eigenvalues --- 0.04362 0.04759 0.05157 0.05600 0.06500 Eigenvalues --- 0.06766 0.06874 0.07694 0.08442 0.08974 Eigenvalues --- 0.10620 0.15501 0.17868 0.29465 0.30550 Eigenvalues --- 0.30965 0.31026 0.31381 0.32290 0.32376 Eigenvalues --- 0.33508 0.34066 0.35136 0.40295 0.40929 Eigenvalues --- 0.42619 0.48487 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D25 1 -0.64573 -0.49973 -0.21859 -0.19262 0.18630 D3 D24 R14 A9 D37 1 -0.17455 0.14060 0.12521 0.11520 -0.10051 RFO step: Lambda0=1.192561873D-04 Lambda=-6.17128423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06407847 RMS(Int)= 0.01374470 Iteration 2 RMS(Cart)= 0.01048307 RMS(Int)= 0.00141717 Iteration 3 RMS(Cart)= 0.00022163 RMS(Int)= 0.00139870 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00139870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59492 0.00359 0.00000 0.00165 0.00211 2.59703 R2 2.64240 0.00579 0.00000 -0.01439 -0.01331 2.62909 R3 2.08413 -0.00008 0.00000 0.00101 0.00101 2.08514 R4 2.07691 0.00039 0.00000 0.00255 0.00255 2.07946 R5 4.12893 0.00048 0.00000 -0.16660 -0.16657 3.96236 R6 2.07530 0.00034 0.00000 0.00655 0.00655 2.08185 R7 2.62525 -0.00937 0.00000 0.01712 0.01776 2.64301 R8 2.07647 -0.00040 0.00000 0.00209 0.00209 2.07856 R9 3.91821 0.00407 0.00000 0.07668 0.07587 3.99408 R10 2.08398 -0.00038 0.00000 -0.00719 -0.00719 2.07679 R11 2.08013 -0.00003 0.00000 0.00410 0.00410 2.08423 R12 2.08279 0.00040 0.00000 -0.00351 -0.00351 2.07928 R13 2.08043 0.00057 0.00000 -0.00440 -0.00440 2.07603 R14 2.58693 0.01321 0.00000 -0.00530 -0.00631 2.58062 R15 2.07382 0.00083 0.00000 0.01173 0.01173 2.08554 R16 2.07570 0.00103 0.00000 0.00010 0.00010 2.07579 A1 2.12627 -0.00008 0.00000 -0.01461 -0.01645 2.10982 A2 2.10905 -0.00288 0.00000 -0.00481 -0.00787 2.10118 A3 2.03928 0.00291 0.00000 0.00321 0.00040 2.03968 A4 2.08505 0.00118 0.00000 -0.00108 -0.00217 2.08287 A5 1.71778 0.00043 0.00000 0.04675 0.04772 1.76550 A6 2.14989 -0.00150 0.00000 -0.02528 -0.02988 2.12002 A7 1.77811 -0.00051 0.00000 -0.00712 -0.00795 1.77016 A8 1.99873 0.00027 0.00000 -0.01134 -0.01300 1.98573 A9 1.50954 -0.00003 0.00000 0.06923 0.07059 1.58013 A10 2.10544 -0.00058 0.00000 -0.02310 -0.02375 2.08169 A11 1.72350 0.00219 0.00000 -0.03196 -0.03136 1.69214 A12 2.08766 0.00066 0.00000 0.04683 0.04534 2.13300 A13 1.79874 -0.00184 0.00000 0.00095 0.00008 1.79882 A14 1.99793 0.00033 0.00000 0.00850 0.00783 2.00576 A15 1.58801 -0.00130 0.00000 -0.03541 -0.03434 1.55367 A16 2.10588 0.00089 0.00000 0.00992 0.00879 2.11467 A17 2.03787 0.00395 0.00000 0.00998 0.00711 2.04498 A18 2.12912 -0.00491 0.00000 -0.03603 -0.03821 2.09091 A19 1.56165 0.00106 0.00000 -0.03802 -0.03752 1.52414 A20 1.64049 -0.00046 0.00000 -0.03715 -0.03628 1.60421 A21 1.92245 -0.00187 0.00000 -0.01303 -0.01473 1.90771 A22 1.99390 -0.00001 0.00000 0.03672 0.03484 2.02874 A23 2.09958 0.00011 0.00000 -0.00958 -0.01067 2.08892 A24 2.08554 0.00055 0.00000 0.01670 0.01547 2.10101 A25 1.91430 -0.00069 0.00000 0.01355 0.01112 1.92542 A26 1.61788 -0.00163 0.00000 -0.02368 -0.02306 1.59482 A27 1.48902 0.00163 0.00000 0.14781 0.14632 1.63533 A28 2.10273 0.00104 0.00000 -0.04583 -0.04673 2.05600 A29 2.09953 -0.00020 0.00000 0.01693 0.01018 2.10972 A30 2.02090 -0.00063 0.00000 -0.01989 -0.02241 1.99848 D1 2.91179 0.00069 0.00000 0.03470 0.03530 2.94710 D2 1.01249 0.00061 0.00000 0.01336 0.01432 1.02682 D3 -0.58117 0.00061 0.00000 -0.09674 -0.09504 -0.67622 D4 -0.08494 0.00086 0.00000 0.17038 0.17004 0.08510 D5 -1.98424 0.00078 0.00000 0.14904 0.14906 -1.83518 D6 2.70528 0.00078 0.00000 0.03894 0.03970 2.74498 D7 -0.01328 0.00000 0.00000 -0.01063 -0.01094 -0.02422 D8 -3.00407 0.00088 0.00000 0.10967 0.11049 -2.89358 D9 2.98895 -0.00062 0.00000 -0.14172 -0.14171 2.84724 D10 -0.00184 0.00027 0.00000 -0.02142 -0.02028 -0.02212 D11 -0.80646 0.00104 0.00000 0.06400 0.06232 -0.74414 D12 -2.96697 0.00085 0.00000 0.12146 0.12106 -2.84591 D13 1.29745 0.00135 0.00000 0.13790 0.13855 1.43600 D14 -2.94683 -0.00021 0.00000 0.05125 0.05028 -2.89654 D15 1.17586 -0.00040 0.00000 0.10871 0.10902 1.28488 D16 -0.84291 0.00009 0.00000 0.12515 0.12651 -0.71640 D17 1.34095 -0.00047 0.00000 0.04899 0.04896 1.38991 D18 -0.81955 -0.00066 0.00000 0.10644 0.10769 -0.71186 D19 -2.83832 -0.00017 0.00000 0.12288 0.12519 -2.71313 D20 -3.02061 0.00068 0.00000 0.06671 0.06546 -2.95514 D21 -0.03784 0.00055 0.00000 -0.05568 -0.05500 -0.09283 D22 -1.08492 -0.00029 0.00000 0.03671 0.03625 -1.04866 D23 1.89785 -0.00042 0.00000 -0.08569 -0.08421 1.81365 D24 0.59360 -0.00039 0.00000 -0.01342 -0.01499 0.57860 D25 -2.70682 -0.00051 0.00000 -0.13581 -0.13545 -2.84227 D26 -3.13464 -0.00006 0.00000 0.02276 0.02269 -3.11195 D27 -1.14032 -0.00001 0.00000 0.05603 0.05619 -1.08413 D28 1.01438 -0.00022 0.00000 0.05234 0.05208 1.06646 D29 -0.96350 -0.00048 0.00000 -0.01428 -0.01437 -0.97787 D30 1.03081 -0.00043 0.00000 0.01899 0.01914 1.04995 D31 -3.09767 -0.00064 0.00000 0.01530 0.01502 -3.08265 D32 1.05104 -0.00073 0.00000 -0.01474 -0.01509 1.03594 D33 3.04535 -0.00067 0.00000 0.01853 0.01841 3.06376 D34 -1.08313 -0.00089 0.00000 0.01484 0.01429 -1.06883 D35 -0.11786 0.00141 0.00000 -0.08342 -0.08288 -0.20074 D36 1.72477 -0.00061 0.00000 -0.12859 -0.12862 1.59615 D37 -1.79736 -0.00008 0.00000 -0.28136 -0.28048 -2.07785 D38 -1.89318 0.00128 0.00000 -0.02200 -0.02164 -1.91482 D39 -0.05055 -0.00074 0.00000 -0.06717 -0.06738 -0.11793 D40 2.71050 -0.00021 0.00000 -0.21994 -0.21924 2.49126 D41 1.75002 -0.00018 0.00000 -0.13072 -0.13105 1.61897 D42 -2.69053 -0.00220 0.00000 -0.17589 -0.17679 -2.86732 D43 0.07052 -0.00168 0.00000 -0.32866 -0.32865 -0.25813 Item Value Threshold Converged? Maximum Force 0.013214 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.266087 0.001800 NO RMS Displacement 0.068774 0.001200 NO Predicted change in Energy=-3.110767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334498 -0.830175 -0.477767 2 6 0 -0.002949 -1.159091 -0.391355 3 6 0 -0.813351 1.542506 -0.412278 4 6 0 -1.741340 0.500025 -0.502879 5 1 0 -2.110824 -1.585123 -0.265911 6 1 0 -2.811798 0.702597 -0.331032 7 1 0 -1.172682 2.570438 -0.257101 8 1 0 0.282697 -2.202144 -0.188048 9 6 0 -0.026407 1.020884 1.478709 10 1 0 0.616535 1.910245 1.399110 11 1 0 -1.000278 1.167594 1.965476 12 6 0 0.529879 -0.224296 1.408308 13 1 0 1.602518 -0.295467 1.158580 14 1 0 0.151317 -1.046843 2.030180 15 1 0 0.767479 -0.584541 -0.929878 16 1 0 0.198531 1.464351 -0.833905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374291 0.000000 3 C 2.430124 2.820606 0.000000 4 C 1.391253 2.405641 1.398621 0.000000 5 H 1.103408 2.154153 3.389236 2.130848 0.000000 6 H 2.133855 3.370334 2.169295 1.102926 2.393589 7 H 3.411605 3.910970 1.099929 2.161108 4.260149 8 H 2.140457 1.100403 3.908197 3.390806 2.472998 9 C 2.994214 2.872278 2.113575 2.671887 3.765602 10 H 3.852155 3.606986 2.336863 3.341535 4.735861 11 H 3.173676 3.458726 2.414377 2.662255 3.713468 12 C 2.720344 2.096791 2.870608 3.055440 3.410010 13 H 3.404351 2.392837 3.417918 3.817675 4.181063 14 H 2.923079 2.429039 3.687942 3.520134 3.267883 15 H 2.164035 1.101668 2.700234 2.766367 3.118756 16 H 2.782420 2.668125 1.098991 2.191484 3.867173 6 7 8 9 10 6 H 0.000000 7 H 2.486161 0.000000 8 H 4.246630 4.990033 0.000000 9 C 3.336895 2.593858 3.641638 0.000000 10 H 4.025577 2.525903 4.420663 1.100307 0.000000 11 H 2.961718 2.633922 4.199860 1.098586 1.867187 12 C 3.879592 3.671898 2.553690 1.365607 2.136319 13 H 4.764584 4.233119 2.681557 2.118646 2.428000 14 H 4.173237 4.479883 2.504499 2.147371 3.059257 15 H 3.850528 3.764405 1.844441 3.001488 3.416274 16 H 3.145668 1.853741 3.723896 2.365469 2.315147 11 12 13 14 15 11 H 0.000000 12 C 2.142236 0.000000 13 H 3.092924 1.103623 0.000000 14 H 2.496816 1.098462 1.852090 0.000000 15 H 3.818117 2.377675 2.267710 3.058647 0.000000 16 H 3.059697 2.826453 3.006349 3.809371 2.128584 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 -1.180719 0.807474 -0.298557 2 6 0 -0.245380 1.443366 0.482121 3 6 0 -0.498741 -1.365008 0.550402 4 6 0 -1.321476 -0.576106 -0.260080 5 1 0 -1.648347 1.332790 -1.148778 6 1 0 -1.907074 -1.045414 -1.068331 7 1 0 -0.512698 -2.458092 0.428684 8 1 0 -0.025777 2.506518 0.302204 9 6 0 1.339214 -0.809335 -0.332974 10 1 0 1.826401 -1.506935 0.364649 11 1 0 1.039736 -1.224483 -1.305011 12 6 0 1.523553 0.535504 -0.183609 13 1 0 2.070020 0.884053 0.709627 14 1 0 1.615295 1.192608 -1.059061 15 1 0 -0.037912 1.115319 1.513147 16 1 0 -0.118346 -1.011737 1.519051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988099 3.8949994 2.4901960 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 142.5194868629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986777 -0.008152 0.001355 0.161871 Ang= -18.66 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) = 0.114794458263 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 -0.010339538 0.002344386 0.005929155 2 6 0.013137033 -0.007476860 0.000079486 3 6 -0.012839142 -0.012242094 0.000687056 4 6 0.008243422 0.015990331 0.004977208 5 1 0.001190150 -0.002195039 -0.003615104 6 1 0.000540990 0.002745560 -0.004020218 7 1 0.000544717 -0.001023779 0.000360176 8 1 0.000614261 -0.000056167 0.000879543 9 6 -0.011961388 0.023081641 -0.003721093 10 1 -0.000478931 0.001810849 0.001209099 11 1 0.000604425 0.001381844 0.003284023 12 6 0.014967156 -0.020251859 -0.001954885 13 1 0.000718064 -0.002229709 0.001281802 14 1 -0.003318728 -0.002248292 -0.003270734 15 1 -0.000483963 0.001156112 0.000547063 16 1 -0.001138527 -0.000786923 -0.002652576 ------------------------------------------------------------------- Cartesian Forces: Max 0.023081641 RMS 0.007182129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027233443 RMS 0.003969686 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 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 --- -0.06610 0.00137 0.00969 0.01079 0.01394 Eigenvalues --- 0.01848 0.02317 0.02503 0.02903 0.03142 Eigenvalues --- 0.03375 0.03468 0.03745 0.04153 0.04370 Eigenvalues --- 0.04381 0.04790 0.05136 0.05682 0.06433 Eigenvalues --- 0.06769 0.06872 0.07536 0.08489 0.08680 Eigenvalues --- 0.10969 0.15507 0.18037 0.29558 0.30690 Eigenvalues --- 0.30965 0.31029 0.31385 0.32291 0.32487 Eigenvalues --- 0.33470 0.34067 0.35290 0.40522 0.40903 Eigenvalues --- 0.43879 0.49258 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D3 1 -0.61379 -0.54364 -0.20127 -0.19420 -0.18213 D25 R14 A9 D37 D24 1 0.16121 0.15499 0.13680 -0.12494 0.12153 RFO step: Lambda0=4.507090994D-04 Lambda=-5.57110331D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03637185 RMS(Int)= 0.00113312 Iteration 2 RMS(Cart)= 0.00112013 RMS(Int)= 0.00027776 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00027776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59703 0.01269 0.00000 0.02289 0.02295 2.61998 R2 2.62909 0.00786 0.00000 0.02213 0.02222 2.65131 R3 2.08514 -0.00003 0.00000 -0.00136 -0.00136 2.08378 R4 2.07946 0.00038 0.00000 -0.00308 -0.00308 2.07638 R5 3.96236 -0.00368 0.00000 0.03082 0.03077 3.99314 R6 2.08185 0.00000 0.00000 -0.00348 -0.00348 2.07837 R7 2.64301 -0.01570 0.00000 -0.04825 -0.04822 2.59479 R8 2.07856 -0.00108 0.00000 -0.00311 -0.00311 2.07545 R9 3.99408 0.00009 0.00000 0.05863 0.05862 4.05270 R10 2.07679 0.00003 0.00000 0.00306 0.00306 2.07985 R11 2.08423 -0.00065 0.00000 0.00042 0.00042 2.08465 R12 2.07928 0.00110 0.00000 -0.00128 -0.00128 2.07800 R13 2.07603 0.00110 0.00000 -0.00035 -0.00035 2.07568 R14 2.58062 0.02723 0.00000 0.04377 0.04367 2.62430 R15 2.08554 0.00055 0.00000 -0.00662 -0.00662 2.07893 R16 2.07579 0.00098 0.00000 -0.00049 -0.00049 2.07530 A1 2.10982 0.00119 0.00000 0.00926 0.00912 2.11895 A2 2.10118 -0.00242 0.00000 -0.00182 -0.00270 2.09848 A3 2.03968 0.00181 0.00000 0.00805 0.00718 2.04687 A4 2.08287 0.00169 0.00000 0.00420 0.00388 2.08676 A5 1.76550 -0.00179 0.00000 -0.01547 -0.01544 1.75006 A6 2.12002 -0.00121 0.00000 -0.00152 -0.00201 2.11801 A7 1.77016 0.00032 0.00000 -0.00160 -0.00153 1.76863 A8 1.98573 0.00019 0.00000 0.01777 0.01752 2.00325 A9 1.58013 -0.00007 0.00000 -0.02714 -0.02733 1.55280 A10 2.08169 -0.00053 0.00000 0.01891 0.01891 2.10060 A11 1.69214 0.00267 0.00000 0.01825 0.01829 1.71043 A12 2.13300 -0.00071 0.00000 -0.01241 -0.01228 2.12072 A13 1.79882 -0.00128 0.00000 -0.01627 -0.01643 1.78239 A14 2.00576 0.00049 0.00000 -0.00525 -0.00538 2.00038 A15 1.55367 0.00046 0.00000 -0.00911 -0.00911 1.54456 A16 2.11467 0.00176 0.00000 -0.00118 -0.00133 2.11334 A17 2.04498 0.00185 0.00000 0.01462 0.01380 2.05878 A18 2.09091 -0.00304 0.00000 0.00209 0.00122 2.09213 A19 1.52414 0.00298 0.00000 0.01913 0.01928 1.54342 A20 1.60421 0.00008 0.00000 0.01257 0.01267 1.61688 A21 1.90771 -0.00217 0.00000 -0.01568 -0.01599 1.89172 A22 2.02874 -0.00112 0.00000 -0.00702 -0.00725 2.02149 A23 2.08892 0.00005 0.00000 0.00628 0.00630 2.09521 A24 2.10101 0.00071 0.00000 -0.00520 -0.00508 2.09594 A25 1.92542 -0.00098 0.00000 0.01024 0.00981 1.93523 A26 1.59482 -0.00104 0.00000 -0.00574 -0.00575 1.58906 A27 1.63533 -0.00040 0.00000 -0.06706 -0.06711 1.56822 A28 2.05600 0.00246 0.00000 0.02610 0.02565 2.08164 A29 2.10972 -0.00063 0.00000 -0.00235 -0.00302 2.10670 A30 1.99848 -0.00064 0.00000 0.00817 0.00706 2.00555 D1 2.94710 0.00054 0.00000 -0.00088 -0.00104 2.94606 D2 1.02682 0.00064 0.00000 0.00969 0.00957 1.03639 D3 -0.67622 0.00222 0.00000 0.05279 0.05270 -0.62352 D4 0.08510 -0.00218 0.00000 -0.06731 -0.06733 0.01777 D5 -1.83518 -0.00207 0.00000 -0.05674 -0.05673 -1.89191 D6 2.74498 -0.00050 0.00000 -0.01365 -0.01360 2.73137 D7 -0.02422 0.00010 0.00000 0.00143 0.00143 -0.02278 D8 -2.89358 -0.00174 0.00000 -0.06241 -0.06267 -2.95625 D9 2.84724 0.00207 0.00000 0.06408 0.06431 2.91155 D10 -0.02212 0.00023 0.00000 0.00023 0.00020 -0.02192 D11 -0.74414 0.00245 0.00000 -0.02921 -0.02967 -0.77382 D12 -2.84591 0.00046 0.00000 -0.05773 -0.05770 -2.90361 D13 1.43600 0.00122 0.00000 -0.06170 -0.06200 1.37400 D14 -2.89654 0.00116 0.00000 -0.02743 -0.02769 -2.92423 D15 1.28488 -0.00082 0.00000 -0.05596 -0.05572 1.22916 D16 -0.71640 -0.00007 0.00000 -0.05992 -0.06002 -0.77642 D17 1.38991 0.00095 0.00000 -0.03936 -0.03950 1.35041 D18 -0.71186 -0.00104 0.00000 -0.06788 -0.06753 -0.77939 D19 -2.71313 -0.00028 0.00000 -0.07184 -0.07183 -2.78496 D20 -2.95514 -0.00135 0.00000 -0.00214 -0.00212 -2.95727 D21 -0.09283 0.00131 0.00000 0.06526 0.06511 -0.02773 D22 -1.04866 -0.00135 0.00000 -0.00378 -0.00352 -1.05218 D23 1.81365 0.00131 0.00000 0.06361 0.06371 1.87736 D24 0.57860 0.00079 0.00000 -0.00496 -0.00488 0.57373 D25 -2.84227 0.00345 0.00000 0.06244 0.06235 -2.77992 D26 -3.11195 0.00099 0.00000 -0.02242 -0.02241 -3.13435 D27 -1.08413 -0.00009 0.00000 -0.02963 -0.02944 -1.11357 D28 1.06646 0.00013 0.00000 -0.03400 -0.03380 1.03266 D29 -0.97787 0.00098 0.00000 -0.00056 -0.00073 -0.97860 D30 1.04995 -0.00009 0.00000 -0.00777 -0.00777 1.04218 D31 -3.08265 0.00013 0.00000 -0.01214 -0.01213 -3.09477 D32 1.03594 0.00149 0.00000 -0.00972 -0.00975 1.02619 D33 3.06376 0.00041 0.00000 -0.01693 -0.01678 3.04698 D34 -1.06883 0.00064 0.00000 -0.02130 -0.02115 -1.08998 D35 -0.20074 0.00262 0.00000 0.05267 0.05258 -0.14816 D36 1.59615 0.00195 0.00000 0.06506 0.06496 1.66111 D37 -2.07785 0.00423 0.00000 0.13362 0.13365 -1.94420 D38 -1.91482 0.00028 0.00000 0.03621 0.03623 -1.87859 D39 -0.11793 -0.00039 0.00000 0.04861 0.04860 -0.06932 D40 2.49126 0.00189 0.00000 0.11716 0.11729 2.60856 D41 1.61897 0.00158 0.00000 0.05506 0.05501 1.67398 D42 -2.86732 0.00091 0.00000 0.06745 0.06738 -2.79994 D43 -0.25813 0.00319 0.00000 0.13600 0.13607 -0.12206 Item Value Threshold Converged? Maximum Force 0.027233 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.117581 0.001800 NO RMS Displacement 0.036336 0.001200 NO Predicted change in Energy=-2.954082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.331388 -0.834554 -0.464981 2 6 0 0.013089 -1.166081 -0.396605 3 6 0 -0.850130 1.533813 -0.415479 4 6 0 -1.754371 0.502991 -0.487384 5 1 0 -2.102427 -1.605736 -0.301566 6 1 0 -2.831241 0.707064 -0.362316 7 1 0 -1.195055 2.564862 -0.259956 8 1 0 0.305460 -2.205901 -0.195111 9 6 0 0.001621 1.051157 1.492622 10 1 0 0.653818 1.930539 1.390097 11 1 0 -0.949148 1.219080 2.016381 12 6 0 0.540846 -0.226597 1.421067 13 1 0 1.610938 -0.346977 1.195947 14 1 0 0.089096 -1.057921 1.978624 15 1 0 0.777902 -0.562943 -0.907397 16 1 0 0.155820 1.448163 -0.853735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386435 0.000000 3 C 2.417275 2.834595 0.000000 4 C 1.403012 2.432686 1.373104 0.000000 5 H 1.102691 2.162807 3.382009 2.145320 0.000000 6 H 2.153296 3.405886 2.147356 1.103148 2.425675 7 H 3.408321 3.924057 1.098282 2.148457 4.268365 8 H 2.152369 1.098774 3.920383 3.415614 2.483838 9 C 3.027380 2.912981 2.144594 2.702669 3.834737 10 H 3.876608 3.632065 2.383140 3.370786 4.792061 11 H 3.243559 3.526670 2.454140 2.725803 3.831777 12 C 2.726178 2.113077 2.899440 3.072866 3.443310 13 H 3.413751 2.400058 3.491550 3.857636 4.197154 14 H 2.835290 2.378905 3.651158 3.451957 3.209694 15 H 2.172235 1.099829 2.699788 2.779394 3.122618 16 H 2.752038 2.657746 1.100609 2.162497 3.838081 6 7 8 9 10 6 H 0.000000 7 H 2.477699 0.000000 8 H 4.283948 5.001593 0.000000 9 C 3.403572 2.606697 3.680922 0.000000 10 H 4.088211 2.558002 4.443464 1.099629 0.000000 11 H 3.076139 2.655807 4.265586 1.098401 1.862231 12 C 3.927231 3.692078 2.566141 1.388718 2.160314 13 H 4.824120 4.297914 2.663627 2.152370 2.478075 14 H 4.138059 4.448015 2.467750 2.166116 3.097768 15 H 3.864704 3.754318 1.851989 2.994666 3.392835 16 H 3.116609 1.850528 3.715960 2.384698 2.348504 11 12 13 14 15 11 H 0.000000 12 C 2.159737 0.000000 13 H 3.111220 1.100121 0.000000 14 H 2.502820 1.098202 1.853113 0.000000 15 H 3.834943 2.364544 2.272586 3.008085 0.000000 16 H 3.083991 2.850928 3.088866 3.782481 2.105805 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 -1.168197 0.820514 -0.306458 2 6 0 -0.228417 1.462292 0.485462 3 6 0 -0.541689 -1.354363 0.542435 4 6 0 -1.329525 -0.572605 -0.266012 5 1 0 -1.667299 1.363451 -1.126241 6 1 0 -1.960233 -1.042901 -1.039293 7 1 0 -0.555358 -2.447869 0.441039 8 1 0 0.003640 2.520432 0.301627 9 6 0 1.358838 -0.846548 -0.311618 10 1 0 1.831422 -1.528244 0.410281 11 1 0 1.096550 -1.285869 -1.283568 12 6 0 1.539602 0.525296 -0.193682 13 1 0 2.103170 0.921794 0.663900 14 1 0 1.536257 1.169833 -1.082844 15 1 0 -0.000688 1.110364 1.502275 16 1 0 -0.171135 -0.988508 1.512063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3561498 3.8459881 2.4499794 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 142.0956263277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003537 0.000979 0.005702 Ang= 0.78 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) = 0.112347569059 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 0.004829806 0.001046363 0.002158063 2 6 -0.009645298 0.000384199 -0.003181809 3 6 0.003013557 0.005336329 -0.001464664 4 6 -0.002257288 -0.007670555 0.002029389 5 1 0.001633302 -0.000826910 -0.001213354 6 1 0.000506100 0.000012461 -0.001181284 7 1 -0.000116830 0.000328812 0.000565380 8 1 0.000328403 -0.000130025 0.000046306 9 6 0.004953052 -0.009781372 -0.000770779 10 1 -0.000489423 -0.000022750 -0.000516423 11 1 0.000191543 0.000316948 -0.000142289 12 6 -0.001691522 0.010322853 0.003555911 13 1 0.000493415 -0.000077229 0.000317277 14 1 -0.001872427 -0.000016067 -0.000348467 15 1 -0.000092288 0.000671048 -0.000045534 16 1 0.000215899 0.000105895 0.000192278 ------------------------------------------------------------------- Cartesian Forces: Max 0.010322853 RMS 0.003212110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009736565 RMS 0.001629699 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 18 19 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06693 -0.00092 0.00641 0.01083 0.01255 Eigenvalues --- 0.01459 0.02156 0.02555 0.02912 0.03154 Eigenvalues --- 0.03372 0.03479 0.03842 0.04325 0.04353 Eigenvalues --- 0.04462 0.04884 0.05133 0.05660 0.06446 Eigenvalues --- 0.06782 0.06906 0.07738 0.08584 0.09257 Eigenvalues --- 0.11074 0.15491 0.18006 0.30270 0.30964 Eigenvalues --- 0.31016 0.31164 0.31397 0.32290 0.32522 Eigenvalues --- 0.33518 0.34250 0.36099 0.40539 0.40961 Eigenvalues --- 0.44554 0.52313 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D6 D3 1 -0.65269 -0.49473 -0.22198 -0.19277 -0.18059 R14 D25 D37 D24 A9 1 0.14720 0.14377 -0.14233 0.12646 0.12225 RFO step: Lambda0=1.717989720D-04 Lambda=-3.03781140D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09715162 RMS(Int)= 0.01005176 Iteration 2 RMS(Cart)= 0.00934510 RMS(Int)= 0.00194532 Iteration 3 RMS(Cart)= 0.00009213 RMS(Int)= 0.00194280 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00194280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61998 -0.00812 0.00000 -0.03505 -0.03475 2.58524 R2 2.65131 -0.00314 0.00000 -0.03635 -0.03486 2.61645 R3 2.08378 -0.00074 0.00000 -0.00163 -0.00163 2.08215 R4 2.07638 0.00022 0.00000 0.00603 0.00603 2.08241 R5 3.99314 0.00299 0.00000 -0.11859 -0.11913 3.87400 R6 2.07837 0.00032 0.00000 0.00467 0.00467 2.08304 R7 2.59479 0.00547 0.00000 0.05383 0.05506 2.64985 R8 2.07545 0.00043 0.00000 -0.00421 -0.00421 2.07125 R9 4.05270 0.00020 0.00000 -0.00810 -0.00859 4.04410 R10 2.07985 0.00011 0.00000 -0.00304 -0.00304 2.07681 R11 2.08465 -0.00063 0.00000 -0.00194 -0.00194 2.08271 R12 2.07800 -0.00026 0.00000 -0.00237 -0.00237 2.07563 R13 2.07568 -0.00019 0.00000 0.00081 0.00081 2.07649 R14 2.62430 -0.00974 0.00000 -0.05665 -0.05815 2.56615 R15 2.07893 0.00042 0.00000 0.00487 0.00487 2.08380 R16 2.07530 0.00061 0.00000 0.01136 0.01136 2.08666 A1 2.11895 0.00011 0.00000 0.00016 0.00012 2.11907 A2 2.09848 -0.00169 0.00000 -0.05884 -0.06150 2.03698 A3 2.04687 0.00165 0.00000 0.07810 0.07587 2.12274 A4 2.08676 -0.00072 0.00000 -0.01266 -0.01291 2.07385 A5 1.75006 0.00086 0.00000 0.00387 0.00395 1.75401 A6 2.11801 0.00052 0.00000 -0.01235 -0.01379 2.10422 A7 1.76863 0.00007 0.00000 -0.03793 -0.03754 1.73109 A8 2.00325 0.00019 0.00000 0.00921 0.00979 2.01304 A9 1.55280 -0.00087 0.00000 0.07497 0.07458 1.62738 A10 2.10060 0.00057 0.00000 0.00954 0.00929 2.10989 A11 1.71043 -0.00116 0.00000 0.02790 0.02615 1.73658 A12 2.12072 -0.00024 0.00000 -0.02278 -0.02197 2.09876 A13 1.78239 0.00040 0.00000 -0.01161 -0.01091 1.77148 A14 2.00038 -0.00006 0.00000 0.02271 0.02207 2.02245 A15 1.54456 0.00005 0.00000 -0.04645 -0.04600 1.49856 A16 2.11334 -0.00050 0.00000 -0.00021 -0.00310 2.11024 A17 2.05878 0.00031 0.00000 0.06903 0.06239 2.12118 A18 2.09213 0.00027 0.00000 -0.03370 -0.04046 2.05167 A19 1.54342 -0.00101 0.00000 0.00698 0.00964 1.55306 A20 1.61688 -0.00009 0.00000 -0.04082 -0.03934 1.57754 A21 1.89172 0.00088 0.00000 0.02118 0.01577 1.90749 A22 2.02149 -0.00015 0.00000 0.00850 0.00826 2.02975 A23 2.09521 0.00053 0.00000 0.00768 0.00728 2.10249 A24 2.09594 -0.00032 0.00000 -0.01088 -0.00988 2.08606 A25 1.93523 -0.00014 0.00000 0.01598 0.01047 1.94571 A26 1.58906 0.00073 0.00000 0.01198 0.01291 1.60197 A27 1.56822 -0.00069 0.00000 -0.03782 -0.03489 1.53333 A28 2.08164 -0.00046 0.00000 0.02703 0.02741 2.10906 A29 2.10670 0.00011 0.00000 0.00810 0.00831 2.11501 A30 2.00555 0.00044 0.00000 -0.03446 -0.03460 1.97095 D1 2.94606 0.00005 0.00000 -0.02149 -0.02336 2.92271 D2 1.03639 -0.00032 0.00000 0.02698 0.02418 1.06057 D3 -0.62352 0.00006 0.00000 -0.06209 -0.06386 -0.68737 D4 0.01777 -0.00053 0.00000 -0.13909 -0.13757 -0.11981 D5 -1.89191 -0.00090 0.00000 -0.09062 -0.09004 -1.98195 D6 2.73137 -0.00052 0.00000 -0.17970 -0.17807 2.55330 D7 -0.02278 0.00018 0.00000 -0.00210 -0.00202 -0.02481 D8 -2.95625 -0.00032 0.00000 -0.18892 -0.19484 3.13209 D9 2.91155 0.00035 0.00000 0.09640 0.10127 3.01283 D10 -0.02192 -0.00014 0.00000 -0.09043 -0.09155 -0.11346 D11 -0.77382 -0.00095 0.00000 -0.15321 -0.15307 -0.92689 D12 -2.90361 -0.00075 0.00000 -0.19266 -0.19263 -3.09624 D13 1.37400 -0.00118 0.00000 -0.15754 -0.15723 1.21677 D14 -2.92423 -0.00051 0.00000 -0.12775 -0.12808 -3.05232 D15 1.22916 -0.00031 0.00000 -0.16720 -0.16764 1.06152 D16 -0.77642 -0.00073 0.00000 -0.13209 -0.13225 -0.90866 D17 1.35041 -0.00052 0.00000 -0.15032 -0.14971 1.20070 D18 -0.77939 -0.00032 0.00000 -0.18977 -0.18926 -0.96865 D19 -2.78496 -0.00074 0.00000 -0.15466 -0.15387 -2.93883 D20 -2.95727 0.00031 0.00000 0.05433 0.05727 -2.90000 D21 -0.02773 0.00081 0.00000 0.25684 0.25461 0.22688 D22 -1.05218 0.00021 0.00000 0.06229 0.06523 -0.98695 D23 1.87736 0.00072 0.00000 0.26480 0.26257 2.13993 D24 0.57373 -0.00050 0.00000 0.02058 0.02298 0.59670 D25 -2.77992 0.00001 0.00000 0.22309 0.22032 -2.55960 D26 -3.13435 -0.00034 0.00000 -0.15705 -0.15635 2.99248 D27 -1.11357 -0.00052 0.00000 -0.14794 -0.14743 -1.26100 D28 1.03266 -0.00067 0.00000 -0.17144 -0.17079 0.86187 D29 -0.97860 -0.00001 0.00000 -0.14067 -0.14064 -1.11924 D30 1.04218 -0.00020 0.00000 -0.13156 -0.13172 0.91047 D31 -3.09477 -0.00035 0.00000 -0.15506 -0.15508 3.03333 D32 1.02619 -0.00003 0.00000 -0.12864 -0.12811 0.89809 D33 3.04698 -0.00022 0.00000 -0.11953 -0.11919 2.92779 D34 -1.08998 -0.00037 0.00000 -0.14303 -0.14255 -1.23253 D35 -0.14816 -0.00091 0.00000 0.17010 0.17137 0.02321 D36 1.66111 -0.00032 0.00000 0.21021 0.21042 1.87152 D37 -1.94420 0.00001 0.00000 0.20299 0.20433 -1.73987 D38 -1.87859 -0.00045 0.00000 0.14466 0.14586 -1.73273 D39 -0.06932 0.00014 0.00000 0.18477 0.18491 0.11559 D40 2.60856 0.00047 0.00000 0.17754 0.17882 2.78737 D41 1.67398 -0.00059 0.00000 0.12795 0.12794 1.80192 D42 -2.79994 0.00000 0.00000 0.16806 0.16699 -2.63295 D43 -0.12206 0.00033 0.00000 0.16084 0.16090 0.03884 Item Value Threshold Converged? Maximum Force 0.009737 0.000450 NO RMS Force 0.001630 0.000300 NO Maximum Displacement 0.310879 0.001800 NO RMS Displacement 0.099299 0.001200 NO Predicted change in Energy=-2.966640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316418 -0.841959 -0.428177 2 6 0 0.022870 -1.114098 -0.366509 3 6 0 -0.905910 1.546725 -0.368997 4 6 0 -1.788334 0.459592 -0.444833 5 1 0 -2.000249 -1.703691 -0.366407 6 1 0 -2.866365 0.681158 -0.503399 7 1 0 -1.274486 2.556836 -0.156473 8 1 0 0.346054 -2.144231 -0.145814 9 6 0 0.093378 1.063493 1.460679 10 1 0 0.804024 1.877776 1.264833 11 1 0 -0.806990 1.329921 2.031449 12 6 0 0.501542 -0.231040 1.420590 13 1 0 1.567962 -0.484030 1.299385 14 1 0 -0.075414 -1.028175 1.921574 15 1 0 0.745439 -0.504118 -0.932969 16 1 0 0.087726 1.486802 -0.834723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368048 0.000000 3 C 2.424423 2.818265 0.000000 4 C 1.384563 2.400645 1.402242 0.000000 5 H 1.101827 2.107281 3.429692 2.175052 0.000000 6 H 2.174368 3.404315 2.147243 1.102121 2.540950 7 H 3.409895 3.899103 1.096056 2.178446 4.326996 8 H 2.130600 1.101965 3.903893 3.380077 2.397473 9 C 3.030850 2.843500 2.140048 2.745272 3.921585 10 H 3.841812 3.496111 2.388069 3.413873 4.832370 11 H 3.320594 3.523081 2.412247 2.802229 4.046774 12 C 2.663859 2.050035 2.888597 3.033202 3.408962 13 H 3.381159 2.357859 3.609364 3.898390 4.122447 14 H 2.663850 2.291804 3.544933 3.278327 3.065317 15 H 2.149467 1.102297 2.692763 2.754455 3.049389 16 H 2.749550 2.643504 1.099001 2.174116 3.841641 6 7 8 9 10 6 H 0.000000 7 H 2.484472 0.000000 8 H 4.293055 4.972554 0.000000 9 C 3.572655 2.591583 3.596409 0.000000 10 H 4.246210 2.607956 4.286748 1.098377 0.000000 11 H 3.329771 2.551642 4.259074 1.098829 1.866337 12 C 3.984550 3.662465 2.477518 1.357947 2.136085 13 H 4.926556 4.409750 2.517524 2.143652 2.482524 14 H 4.073294 4.313740 2.386903 2.148485 3.106328 15 H 3.825512 3.748664 1.862550 2.934645 3.241479 16 H 3.079853 1.860273 3.704825 2.334116 2.252572 11 12 13 14 15 11 H 0.000000 12 C 2.126500 0.000000 13 H 3.076806 1.102700 0.000000 14 H 2.471415 1.104213 1.839538 0.000000 15 H 3.815955 2.381869 2.379150 3.016099 0.000000 16 H 3.006672 2.865076 3.260321 3.734822 2.099047 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 -1.137998 0.849358 -0.276800 2 6 0 -0.172787 1.413011 0.512009 3 6 0 -0.559758 -1.378430 0.485056 4 6 0 -1.350536 -0.518724 -0.290739 5 1 0 -1.668753 1.523548 -0.968024 6 1 0 -2.133427 -0.974067 -0.918764 7 1 0 -0.569183 -2.460746 0.312305 8 1 0 0.104398 2.465886 0.341864 9 6 0 1.375104 -0.844749 -0.257438 10 1 0 1.826531 -1.454901 0.536513 11 1 0 1.161630 -1.359035 -1.204730 12 6 0 1.503573 0.507042 -0.244087 13 1 0 2.149663 1.006187 0.497107 14 1 0 1.361493 1.103917 -1.162150 15 1 0 0.007703 1.036613 1.532209 16 1 0 -0.185635 -1.052452 1.465655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4533822 3.8969632 2.4695034 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 142.6228201674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.007515 -0.005565 0.007304 Ang= -1.36 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) = 0.116462107538 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.023158564 -0.001952312 -0.006341621 2 6 0.029054501 -0.004756395 0.003713244 3 6 -0.003823476 -0.017643766 0.008543630 4 6 0.004296797 0.023097510 -0.009685341 5 1 -0.005915413 0.003328072 0.002487665 6 1 -0.000078763 -0.003959633 0.006711734 7 1 -0.001479923 -0.000184118 -0.002011161 8 1 0.001775135 -0.000261862 -0.003079253 9 6 -0.015548549 0.031960348 -0.005472902 10 1 0.001269973 0.001936017 0.002978759 11 1 -0.000582132 0.002603119 0.000603139 12 6 0.011232595 -0.040412874 -0.003370653 13 1 0.001034586 0.001709018 -0.000822881 14 1 0.000170136 0.003071665 0.005699563 15 1 0.001645667 0.000052084 0.002088923 16 1 0.000107429 0.001413127 -0.002042846 ------------------------------------------------------------------- Cartesian Forces: Max 0.040412874 RMS 0.010976351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035979999 RMS 0.005760624 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 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 --- -0.06848 -0.00690 0.00979 0.01210 0.01455 Eigenvalues --- 0.01725 0.02181 0.02670 0.02977 0.03225 Eigenvalues --- 0.03394 0.03478 0.03861 0.04351 0.04431 Eigenvalues --- 0.04722 0.04950 0.05145 0.05740 0.06550 Eigenvalues --- 0.06801 0.06959 0.07803 0.08514 0.09465 Eigenvalues --- 0.11054 0.15503 0.18151 0.30346 0.30966 Eigenvalues --- 0.31018 0.31348 0.31394 0.32290 0.32543 Eigenvalues --- 0.33587 0.34326 0.36286 0.40578 0.40988 Eigenvalues --- 0.44574 0.53484 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D40 D3 1 0.64743 0.49892 0.20371 0.19860 0.18152 D25 R14 A9 D24 D37 1 -0.16554 -0.14939 -0.13116 -0.13112 0.11192 RFO step: Lambda0=1.125472361D-03 Lambda=-1.48284754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.07724510 RMS(Int)= 0.00366525 Iteration 2 RMS(Cart)= 0.00399810 RMS(Int)= 0.00104142 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00104139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58524 0.03132 0.00000 0.06486 0.06594 2.65118 R2 2.61645 0.00617 0.00000 0.02577 0.02681 2.64325 R3 2.08215 0.00121 0.00000 -0.00424 -0.00424 2.07791 R4 2.08241 0.00015 0.00000 -0.00391 -0.00391 2.07850 R5 3.87400 0.00036 0.00000 0.12247 0.12207 3.99607 R6 2.08304 0.00003 0.00000 -0.00309 -0.00309 2.07995 R7 2.64985 -0.01337 0.00000 -0.04302 -0.04304 2.60682 R8 2.07125 -0.00006 0.00000 0.00654 0.00654 2.07778 R9 4.04410 -0.00312 0.00000 0.01586 0.01551 4.05962 R10 2.07681 0.00089 0.00000 0.00221 0.00221 2.07903 R11 2.08271 -0.00108 0.00000 -0.00351 -0.00351 2.07919 R12 2.07563 0.00173 0.00000 0.00191 0.00191 2.07754 R13 2.07649 0.00142 0.00000 -0.00089 -0.00089 2.07559 R14 2.56615 0.03598 0.00000 0.07035 0.06939 2.63554 R15 2.08380 0.00070 0.00000 -0.00311 -0.00311 2.08069 R16 2.08666 0.00028 0.00000 -0.00449 -0.00449 2.08217 A1 2.11907 -0.00083 0.00000 -0.01628 -0.01720 2.10188 A2 2.03698 0.00698 0.00000 0.08967 0.08977 2.12675 A3 2.12274 -0.00626 0.00000 -0.07613 -0.07568 2.04705 A4 2.07385 0.00257 0.00000 0.01442 0.01480 2.08865 A5 1.75401 -0.00202 0.00000 -0.00150 -0.00265 1.75137 A6 2.10422 -0.00081 0.00000 0.01072 0.01001 2.11423 A7 1.73109 0.00115 0.00000 0.02266 0.02261 1.75370 A8 2.01304 -0.00146 0.00000 -0.01549 -0.01539 1.99765 A9 1.62738 0.00014 0.00000 -0.04389 -0.04302 1.58436 A10 2.10989 -0.00238 0.00000 -0.02175 -0.02028 2.08961 A11 1.73658 0.00491 0.00000 0.03682 0.03595 1.77253 A12 2.09876 0.00106 0.00000 0.03190 0.03018 2.12894 A13 1.77148 -0.00189 0.00000 -0.02562 -0.02569 1.74579 A14 2.02245 0.00001 0.00000 -0.01701 -0.01698 2.00547 A15 1.49856 0.00096 0.00000 0.01126 0.01096 1.50952 A16 2.11024 0.00279 0.00000 0.00266 0.00019 2.11043 A17 2.12118 -0.00528 0.00000 -0.07452 -0.07392 2.04726 A18 2.05167 0.00246 0.00000 0.07106 0.07138 2.12305 A19 1.55306 0.00221 0.00000 -0.00096 -0.00061 1.55245 A20 1.57754 -0.00192 0.00000 -0.04090 -0.03923 1.53831 A21 1.90749 0.00060 0.00000 0.03452 0.03191 1.93941 A22 2.02975 -0.00123 0.00000 -0.01000 -0.01029 2.01946 A23 2.10249 -0.00064 0.00000 -0.00763 -0.00653 2.09596 A24 2.08606 0.00143 0.00000 0.01880 0.01820 2.10426 A25 1.94571 -0.00487 0.00000 -0.06800 -0.07082 1.87489 A26 1.60197 0.00030 0.00000 -0.00575 -0.00584 1.59613 A27 1.53333 0.00725 0.00000 0.12154 0.12174 1.65507 A28 2.10906 0.00156 0.00000 -0.01315 -0.01407 2.09499 A29 2.11501 -0.00374 0.00000 -0.05032 -0.04863 2.06638 A30 1.97095 0.00138 0.00000 0.05132 0.04988 2.02083 D1 2.92271 0.00123 0.00000 0.03715 0.03679 2.95949 D2 1.06057 0.00021 0.00000 0.00582 0.00578 1.06635 D3 -0.68737 0.00156 0.00000 0.05620 0.05620 -0.63118 D4 -0.11981 0.00280 0.00000 0.07217 0.07270 -0.04711 D5 -1.98195 0.00178 0.00000 0.04084 0.04169 -1.94026 D6 2.55330 0.00314 0.00000 0.09122 0.09210 2.64540 D7 -0.02481 0.00126 0.00000 0.03860 0.03942 0.01462 D8 3.13209 0.00319 0.00000 0.10075 0.09798 -3.05312 D9 3.01283 0.00038 0.00000 0.01144 0.01440 3.02723 D10 -0.11346 0.00230 0.00000 0.07359 0.07296 -0.04051 D11 -0.92689 0.00317 0.00000 -0.10278 -0.10092 -1.02781 D12 -3.09624 0.00277 0.00000 -0.06441 -0.06416 3.12279 D13 1.21677 0.00127 0.00000 -0.11812 -0.11906 1.09771 D14 -3.05232 0.00069 0.00000 -0.12484 -0.12327 3.10760 D15 1.06152 0.00030 0.00000 -0.08648 -0.08651 0.97501 D16 -0.90866 -0.00120 0.00000 -0.14019 -0.14141 -1.05008 D17 1.20070 0.00200 0.00000 -0.10310 -0.10129 1.09941 D18 -0.96865 0.00160 0.00000 -0.06473 -0.06453 -1.03318 D19 -2.93883 0.00010 0.00000 -0.11845 -0.11943 -3.05826 D20 -2.90000 -0.00183 0.00000 0.00273 0.00318 -2.89682 D21 0.22688 -0.00375 0.00000 -0.05823 -0.05921 0.16768 D22 -0.98695 -0.00168 0.00000 -0.01168 -0.01184 -0.99879 D23 2.13993 -0.00359 0.00000 -0.07265 -0.07423 2.06570 D24 0.59670 0.00250 0.00000 0.02863 0.02933 0.62603 D25 -2.55960 0.00058 0.00000 -0.03233 -0.03306 -2.59266 D26 2.99248 0.00161 0.00000 -0.09181 -0.09272 2.89976 D27 -1.26100 0.00040 0.00000 -0.10114 -0.10197 -1.36297 D28 0.86187 0.00129 0.00000 -0.09005 -0.09204 0.76982 D29 -1.11924 0.00017 0.00000 -0.11069 -0.11087 -1.23011 D30 0.91047 -0.00104 0.00000 -0.12002 -0.12012 0.79035 D31 3.03333 -0.00015 0.00000 -0.10893 -0.11019 2.92314 D32 0.89809 0.00032 0.00000 -0.12634 -0.12659 0.77150 D33 2.92779 -0.00088 0.00000 -0.13567 -0.13583 2.79195 D34 -1.23253 0.00000 0.00000 -0.12459 -0.12591 -1.35844 D35 0.02321 0.00394 0.00000 0.12924 0.12762 0.15083 D36 1.87152 0.00167 0.00000 0.06431 0.06382 1.93535 D37 -1.73987 -0.00001 0.00000 0.04706 0.04658 -1.69330 D38 -1.73273 0.00108 0.00000 0.11108 0.11029 -1.62244 D39 0.11559 -0.00120 0.00000 0.04615 0.04649 0.16208 D40 2.78737 -0.00287 0.00000 0.02890 0.02925 2.81662 D41 1.80192 0.00263 0.00000 0.10985 0.10850 1.91042 D42 -2.63295 0.00035 0.00000 0.04492 0.04470 -2.58824 D43 0.03884 -0.00133 0.00000 0.02767 0.02746 0.06630 Item Value Threshold Converged? Maximum Force 0.035980 0.000450 NO RMS Force 0.005761 0.000300 NO Maximum Displacement 0.239145 0.001800 NO RMS Displacement 0.077146 0.001200 NO Predicted change in Energy=-9.449478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319881 -0.855955 -0.482718 2 6 0 0.057408 -1.111180 -0.404073 3 6 0 -0.932730 1.527188 -0.368543 4 6 0 -1.799618 0.457669 -0.455524 5 1 0 -2.063302 -1.665086 -0.441288 6 1 0 -2.890937 0.596000 -0.434029 7 1 0 -1.321035 2.524688 -0.117252 8 1 0 0.412530 -2.141173 -0.253162 9 6 0 0.131005 1.072952 1.441745 10 1 0 0.876611 1.834025 1.170661 11 1 0 -0.739945 1.437815 2.002735 12 6 0 0.491408 -0.273534 1.488453 13 1 0 1.550243 -0.563823 1.405283 14 1 0 -0.153856 -0.969560 2.048124 15 1 0 0.788396 -0.442882 -0.884174 16 1 0 0.048531 1.523815 -0.866031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402943 0.000000 3 C 2.417084 2.818265 0.000000 4 C 1.398748 2.431559 1.379468 0.000000 5 H 1.099583 2.192169 3.387344 2.139117 0.000000 6 H 2.139804 3.407066 2.169326 1.100261 2.407809 7 H 3.400340 3.898962 1.099515 2.148496 4.267336 8 H 2.169269 1.099896 3.908952 3.418849 2.528199 9 C 3.086959 2.860576 2.148256 2.775880 3.982166 10 H 3.846327 3.438766 2.395206 3.420677 4.846157 11 H 3.431499 3.595256 2.380779 2.850724 4.165635 12 C 2.739617 2.114630 2.952830 3.092330 3.490968 13 H 3.447826 2.408718 3.699181 3.965806 4.204796 14 H 2.788850 2.465351 3.560993 3.318700 3.213551 15 H 2.185550 1.100665 2.666332 2.773545 3.134024 16 H 2.771784 2.675197 1.100173 2.172749 3.848289 6 7 8 9 10 6 H 0.000000 7 H 2.506945 0.000000 8 H 4.293917 4.979355 0.000000 9 C 3.588613 2.578067 3.644525 0.000000 10 H 4.278102 2.639201 4.247922 1.099385 0.000000 11 H 3.357564 2.452203 4.384794 1.098356 1.860802 12 C 3.986513 3.700443 2.554901 1.394667 2.165912 13 H 4.944931 4.483442 2.555947 2.166703 2.501700 14 H 4.012938 4.273280 2.643745 2.149580 3.113180 15 H 3.849597 3.720798 1.850309 2.853037 3.068295 16 H 3.112546 1.854220 3.733663 2.352852 2.220374 11 12 13 14 15 11 H 0.000000 12 C 2.170122 0.000000 13 H 3.099752 1.101053 0.000000 14 H 2.478107 1.101839 1.865964 0.000000 15 H 3.769229 2.397132 2.415916 3.124676 0.000000 16 H 2.976392 2.995029 3.431070 3.840596 2.101339 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 -1.163104 0.871648 -0.266990 2 6 0 -0.156181 1.422308 0.539935 3 6 0 -0.599227 -1.360049 0.470485 4 6 0 -1.367659 -0.511683 -0.299398 5 1 0 -1.731200 1.482169 -0.983658 6 1 0 -2.112362 -0.895100 -1.012830 7 1 0 -0.609788 -2.440564 0.267243 8 1 0 0.110123 2.483788 0.429877 9 6 0 1.382825 -0.872777 -0.199618 10 1 0 1.787170 -1.411738 0.669102 11 1 0 1.192327 -1.483236 -1.092611 12 6 0 1.551902 0.507440 -0.306901 13 1 0 2.216986 1.037205 0.392621 14 1 0 1.426662 0.975320 -1.296574 15 1 0 0.083060 0.992188 1.524427 16 1 0 -0.254317 -1.081356 1.477335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117628 3.7505919 2.4133224 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 141.7485464759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003775 0.001789 0.006378 Ang= 0.87 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) = 0.114088921021 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.018974870 0.003012734 -0.001192486 2 6 -0.019111389 0.000235500 0.005197332 3 6 0.001218765 0.004206357 0.005449403 4 6 0.003147023 -0.008441490 -0.006415810 5 1 0.003270637 -0.002761073 0.001932406 6 1 -0.000226543 0.003021435 0.004547024 7 1 -0.000051048 0.000352948 -0.002043622 8 1 -0.001172864 0.000588421 -0.000360302 9 6 0.000961205 -0.009850148 -0.003807687 10 1 0.001139016 -0.000348487 0.002773760 11 1 0.000162123 -0.000877361 0.000589305 12 6 -0.006461864 0.011648798 -0.003681675 13 1 -0.001907096 -0.000142965 -0.002199851 14 1 0.001803565 -0.000570765 -0.001908775 15 1 -0.001256192 0.000906356 0.001667212 16 1 -0.000490207 -0.000980259 -0.000546234 ------------------------------------------------------------------- Cartesian Forces: Max 0.019111389 RMS 0.005260365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022274018 RMS 0.003205136 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 21 22 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 --- -0.06811 -0.01017 0.01033 0.01116 0.01352 Eigenvalues --- 0.01681 0.02045 0.02643 0.02946 0.03248 Eigenvalues --- 0.03399 0.03487 0.03845 0.04315 0.04453 Eigenvalues --- 0.04767 0.05112 0.05344 0.06139 0.06609 Eigenvalues --- 0.06857 0.07555 0.07973 0.09057 0.09399 Eigenvalues --- 0.11103 0.15501 0.18274 0.30410 0.30967 Eigenvalues --- 0.31017 0.31386 0.31866 0.32294 0.32558 Eigenvalues --- 0.33977 0.34948 0.36922 0.40753 0.41265 Eigenvalues --- 0.44639 0.56322 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D6 D3 1 -0.66066 -0.50000 -0.21108 -0.18362 -0.17458 R14 D25 A9 D24 D37 1 0.14946 0.13989 0.13415 0.12817 -0.11101 RFO step: Lambda0=2.872453298D-05 Lambda=-1.01772143D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09040135 RMS(Int)= 0.00424060 Iteration 2 RMS(Cart)= 0.00519783 RMS(Int)= 0.00145922 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00145921 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65118 -0.02227 0.00000 -0.07454 -0.07505 2.57612 R2 2.64325 -0.00163 0.00000 -0.00935 -0.01005 2.63321 R3 2.07791 -0.00011 0.00000 0.00704 0.00704 2.08495 R4 2.07850 -0.00098 0.00000 -0.00255 -0.00255 2.07595 R5 3.99607 -0.00681 0.00000 -0.12479 -0.12420 3.87188 R6 2.07995 -0.00101 0.00000 0.00070 0.00070 2.08066 R7 2.60682 0.00126 0.00000 0.00830 0.00811 2.61493 R8 2.07778 -0.00013 0.00000 -0.00105 -0.00105 2.07673 R9 4.05962 -0.00254 0.00000 0.05510 0.05505 4.11467 R10 2.07903 -0.00019 0.00000 -0.00109 -0.00109 2.07794 R11 2.07919 0.00069 0.00000 0.00534 0.00534 2.08453 R12 2.07754 -0.00015 0.00000 0.00107 0.00107 2.07860 R13 2.07559 -0.00012 0.00000 0.00067 0.00067 2.07626 R14 2.63554 -0.01233 0.00000 -0.03528 -0.03470 2.60084 R15 2.08069 -0.00163 0.00000 -0.00324 -0.00324 2.07744 R16 2.08217 -0.00167 0.00000 -0.00719 -0.00719 2.07499 A1 2.10188 0.00201 0.00000 0.01032 0.01071 2.11258 A2 2.12675 -0.00560 0.00000 -0.03486 -0.03500 2.09175 A3 2.04705 0.00347 0.00000 0.02366 0.02318 2.07023 A4 2.08865 -0.00051 0.00000 0.01196 0.01141 2.10005 A5 1.75137 -0.00092 0.00000 -0.02524 -0.02687 1.72450 A6 2.11423 0.00014 0.00000 -0.00799 -0.00741 2.10682 A7 1.75370 0.00088 0.00000 0.00911 0.01162 1.76532 A8 1.99765 0.00071 0.00000 0.00505 0.00499 2.00264 A9 1.58436 -0.00063 0.00000 -0.00453 -0.00593 1.57843 A10 2.08961 0.00155 0.00000 0.00184 0.00083 2.09045 A11 1.77253 -0.00419 0.00000 -0.00530 -0.00872 1.76382 A12 2.12894 -0.00154 0.00000 -0.00099 0.00048 2.12941 A13 1.74579 0.00186 0.00000 0.00055 0.00374 1.74953 A14 2.00547 -0.00010 0.00000 0.00184 0.00176 2.00724 A15 1.50952 0.00270 0.00000 -0.00249 -0.00302 1.50650 A16 2.11043 0.00049 0.00000 0.01263 0.01382 2.12425 A17 2.04726 0.00309 0.00000 0.02778 0.02706 2.07432 A18 2.12305 -0.00370 0.00000 -0.04018 -0.04078 2.08227 A19 1.55245 0.00124 0.00000 0.05302 0.05480 1.60725 A20 1.53831 0.00221 0.00000 0.00155 0.00259 1.54090 A21 1.93941 -0.00201 0.00000 -0.04489 -0.04906 1.89034 A22 2.01946 0.00038 0.00000 0.01995 0.01945 2.03891 A23 2.09596 0.00024 0.00000 -0.01919 -0.01967 2.07629 A24 2.10426 -0.00107 0.00000 -0.00154 -0.00024 2.10402 A25 1.87489 0.00445 0.00000 0.04252 0.03702 1.91191 A26 1.59613 -0.00168 0.00000 -0.07070 -0.06870 1.52743 A27 1.65507 -0.00383 0.00000 0.01438 0.01543 1.67050 A28 2.09499 -0.00080 0.00000 -0.00479 -0.00451 2.09048 A29 2.06638 0.00138 0.00000 0.02077 0.02116 2.08754 A30 2.02083 -0.00025 0.00000 -0.01177 -0.01208 2.00875 D1 2.95949 -0.00034 0.00000 -0.00492 -0.00695 2.95254 D2 1.06635 -0.00060 0.00000 -0.00385 -0.00741 1.05894 D3 -0.63118 0.00070 0.00000 0.01961 0.01814 -0.61304 D4 -0.04711 0.00043 0.00000 0.00113 0.00074 -0.04637 D5 -1.94026 0.00017 0.00000 0.00220 0.00029 -1.93997 D6 2.64540 0.00147 0.00000 0.02566 0.02583 2.67123 D7 0.01462 -0.00008 0.00000 0.04295 0.04274 0.05736 D8 -3.05312 0.00181 0.00000 0.04117 0.04287 -3.01025 D9 3.02723 -0.00150 0.00000 0.03278 0.03077 3.05799 D10 -0.04051 0.00039 0.00000 0.03100 0.03089 -0.00961 D11 -1.02781 -0.00097 0.00000 -0.14843 -0.15023 -1.17804 D12 3.12279 -0.00047 0.00000 -0.12562 -0.12602 2.99677 D13 1.09771 0.00023 0.00000 -0.10726 -0.10767 0.99003 D14 3.10760 -0.00041 0.00000 -0.15576 -0.15712 2.95048 D15 0.97501 0.00009 0.00000 -0.13295 -0.13291 0.84210 D16 -1.05008 0.00079 0.00000 -0.11459 -0.11456 -1.16464 D17 1.09941 -0.00109 0.00000 -0.16090 -0.16213 0.93728 D18 -1.03318 -0.00059 0.00000 -0.13809 -0.13792 -1.17109 D19 -3.05826 0.00011 0.00000 -0.11973 -0.11957 3.10535 D20 -2.89682 -0.00034 0.00000 0.02253 0.02519 -2.87162 D21 0.16768 -0.00201 0.00000 0.02741 0.02798 0.19565 D22 -0.99879 -0.00025 0.00000 0.02039 0.02424 -0.97455 D23 2.06570 -0.00192 0.00000 0.02527 0.02702 2.09272 D24 0.62603 -0.00003 0.00000 0.01379 0.01518 0.64121 D25 -2.59266 -0.00171 0.00000 0.01867 0.01796 -2.57470 D26 2.89976 -0.00106 0.00000 -0.17726 -0.17622 2.72354 D27 -1.36297 -0.00081 0.00000 -0.15973 -0.15843 -1.52139 D28 0.76982 -0.00143 0.00000 -0.16993 -0.16681 0.60301 D29 -1.23011 -0.00017 0.00000 -0.17692 -0.17700 -1.40711 D30 0.79035 0.00008 0.00000 -0.15938 -0.15921 0.63114 D31 2.92314 -0.00054 0.00000 -0.16958 -0.16760 2.75554 D32 0.77150 0.00020 0.00000 -0.17545 -0.17567 0.59583 D33 2.79195 0.00045 0.00000 -0.15792 -0.15788 2.63407 D34 -1.35844 -0.00017 0.00000 -0.16812 -0.16627 -1.52471 D35 0.15083 -0.00179 0.00000 0.17448 0.17519 0.32601 D36 1.93535 -0.00129 0.00000 0.11283 0.11213 2.04748 D37 -1.69330 -0.00062 0.00000 0.11921 0.11939 -1.57391 D38 -1.62244 -0.00214 0.00000 0.14739 0.14866 -1.47379 D39 0.16208 -0.00164 0.00000 0.08575 0.08560 0.24768 D40 2.81662 -0.00097 0.00000 0.09213 0.09286 2.90948 D41 1.91042 -0.00089 0.00000 0.14535 0.14581 2.05624 D42 -2.58824 -0.00039 0.00000 0.08371 0.08276 -2.50548 D43 0.06630 0.00028 0.00000 0.09008 0.09001 0.15632 Item Value Threshold Converged? Maximum Force 0.022274 0.000450 NO RMS Force 0.003205 0.000300 NO Maximum Displacement 0.331249 0.001800 NO RMS Displacement 0.090545 0.001200 NO Predicted change in Energy=-4.970770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264665 -0.868647 -0.482187 2 6 0 0.078022 -1.084409 -0.387190 3 6 0 -0.974626 1.536563 -0.362538 4 6 0 -1.790119 0.421134 -0.437267 5 1 0 -1.961179 -1.724032 -0.460510 6 1 0 -2.884836 0.548561 -0.390768 7 1 0 -1.402468 2.507085 -0.074876 8 1 0 0.467651 -2.101709 -0.245442 9 6 0 0.190497 1.083454 1.420213 10 1 0 1.015311 1.734788 1.095660 11 1 0 -0.604152 1.550522 2.018163 12 6 0 0.394977 -0.276704 1.468929 13 1 0 1.417354 -0.677315 1.416060 14 1 0 -0.329146 -0.915785 1.991333 15 1 0 0.794316 -0.373843 -0.827987 16 1 0 -0.012108 1.591297 -0.891386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363226 0.000000 3 C 2.425587 2.824565 0.000000 4 C 1.393433 2.399816 1.383761 0.000000 5 H 1.103307 2.138419 3.407986 2.152101 0.000000 6 H 2.154481 3.383065 2.150778 1.103088 2.454116 7 H 3.403007 3.897206 1.098959 2.152392 4.285233 8 H 2.139488 1.098546 3.915470 3.391027 2.467410 9 C 3.089873 2.824710 2.177389 2.794949 4.006096 10 H 3.803388 3.320425 2.474971 3.456297 4.821265 11 H 3.541243 3.632347 2.409395 2.951469 4.325279 12 C 2.629003 2.048908 2.918565 2.982483 3.371789 13 H 3.291378 2.282815 3.712982 3.863844 4.003950 14 H 2.644942 2.419006 3.459967 3.133671 3.054231 15 H 2.145649 1.101037 2.644891 2.732024 3.090438 16 H 2.790638 2.724286 1.099598 2.176425 3.869875 6 7 8 9 10 6 H 0.000000 7 H 2.476493 0.000000 8 H 4.276005 4.976688 0.000000 9 C 3.608800 2.607596 3.605064 0.000000 10 H 4.339095 2.795040 4.100878 1.099950 0.000000 11 H 3.465313 2.435803 4.428483 1.098710 1.872866 12 C 3.859625 3.655629 2.504994 1.376305 2.137814 13 H 4.824545 4.507182 2.385670 2.146043 2.466280 14 H 3.788175 4.139720 2.654141 2.143167 3.104084 15 H 3.818134 3.700376 1.852455 2.746400 2.862792 16 H 3.096850 1.854308 3.779644 2.375383 2.241547 11 12 13 14 15 11 H 0.000000 12 C 2.153757 0.000000 13 H 3.067942 1.099336 0.000000 14 H 2.481737 1.098036 1.854203 0.000000 15 H 3.709375 2.333395 2.348620 3.082926 0.000000 16 H 2.969454 3.037472 3.537551 3.833542 2.125115 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 -1.184430 0.817865 -0.226324 2 6 0 -0.221578 1.383729 0.555403 3 6 0 -0.527453 -1.421617 0.434413 4 6 0 -1.316986 -0.566473 -0.314027 5 1 0 -1.783441 1.450016 -0.903715 6 1 0 -2.022119 -0.988073 -1.050128 7 1 0 -0.470666 -2.486089 0.167230 8 1 0 -0.009277 2.459112 0.482712 9 6 0 1.465810 -0.768880 -0.150273 10 1 0 1.908512 -1.153465 0.780318 11 1 0 1.409675 -1.466015 -0.997631 12 6 0 1.431368 0.590969 -0.359652 13 1 0 2.039706 1.255858 0.269941 14 1 0 1.199746 0.980141 -1.359941 15 1 0 0.073219 0.919235 1.509145 16 1 0 -0.225739 -1.184279 1.464827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382251 3.8691756 2.4649423 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 142.4866247924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999482 -0.004202 -0.001665 -0.031857 Ang= -3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115238340539 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.026529732 0.000800458 -0.005112904 2 6 0.024895702 -0.004730188 0.001981277 3 6 0.000810202 -0.001796914 0.006683734 4 6 -0.002301689 0.008077435 -0.006858723 5 1 -0.000473482 0.000646782 0.001856956 6 1 0.000868209 -0.000706300 0.004233723 7 1 -0.000276765 0.000226882 -0.002260945 8 1 0.000523096 -0.001815199 -0.001376730 9 6 -0.005018438 0.007366969 -0.005340637 10 1 -0.001131700 0.001919364 0.002258067 11 1 -0.000176595 0.000782531 -0.001858160 12 6 0.004387623 -0.007582958 0.003065433 13 1 0.002872668 -0.000736472 0.001136294 14 1 -0.000619914 -0.001328247 0.002267404 15 1 0.002086975 0.000131358 -0.001423858 16 1 0.000083839 -0.001255500 0.000749070 ------------------------------------------------------------------- Cartesian Forces: Max 0.026529732 RMS 0.006142455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027919643 RMS 0.003553320 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 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 --- -0.06780 -0.00181 0.01034 0.01129 0.01384 Eigenvalues --- 0.01648 0.02057 0.02651 0.02950 0.03256 Eigenvalues --- 0.03395 0.03483 0.03844 0.04350 0.04496 Eigenvalues --- 0.04817 0.05091 0.05334 0.06136 0.06595 Eigenvalues --- 0.06845 0.07635 0.07985 0.09115 0.09433 Eigenvalues --- 0.11105 0.15446 0.18170 0.30437 0.30966 Eigenvalues --- 0.31012 0.31342 0.31905 0.32292 0.32553 Eigenvalues --- 0.34027 0.35098 0.37203 0.40694 0.41383 Eigenvalues --- 0.44336 0.57661 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D6 D3 1 -0.65549 -0.50686 -0.20253 -0.18300 -0.17389 R14 D25 A9 D24 A27 1 0.14843 0.14375 0.13505 0.13090 0.10885 RFO step: Lambda0=1.595207044D-04 Lambda=-4.95777549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08945851 RMS(Int)= 0.00418477 Iteration 2 RMS(Cart)= 0.00511900 RMS(Int)= 0.00134206 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00134205 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57612 0.02792 0.00000 0.03295 0.03332 2.60945 R2 2.63321 0.00419 0.00000 0.00607 0.00640 2.63960 R3 2.08495 -0.00017 0.00000 -0.00304 -0.00304 2.08191 R4 2.07595 0.00169 0.00000 0.00086 0.00086 2.07681 R5 3.87188 0.00449 0.00000 0.09758 0.09751 3.96939 R6 2.08066 0.00201 0.00000 -0.00025 -0.00025 2.08040 R7 2.61493 -0.00142 0.00000 -0.00485 -0.00489 2.61004 R8 2.07673 -0.00028 0.00000 -0.00023 -0.00023 2.07650 R9 4.11467 -0.00231 0.00000 -0.05896 -0.05913 4.05553 R10 2.07794 -0.00035 0.00000 0.00119 0.00119 2.07913 R11 2.08453 -0.00076 0.00000 -0.00196 -0.00196 2.08258 R12 2.07860 -0.00038 0.00000 -0.00013 -0.00013 2.07847 R13 2.07626 -0.00055 0.00000 0.00061 0.00061 2.07687 R14 2.60084 0.01109 0.00000 0.01270 0.01240 2.61324 R15 2.07744 0.00289 0.00000 0.00209 0.00209 2.07954 R16 2.07499 0.00226 0.00000 0.00305 0.00305 2.07804 A1 2.11258 -0.00202 0.00000 -0.00212 -0.00173 2.11085 A2 2.09175 0.00161 0.00000 0.00283 0.00252 2.09427 A3 2.07023 0.00030 0.00000 -0.00412 -0.00473 2.06551 A4 2.10005 0.00134 0.00000 -0.00296 -0.00320 2.09685 A5 1.72450 -0.00211 0.00000 0.00649 0.00431 1.72881 A6 2.10682 -0.00093 0.00000 0.00624 0.00684 2.11366 A7 1.76532 0.00120 0.00000 0.00314 0.00538 1.77070 A8 2.00264 -0.00073 0.00000 -0.00082 -0.00092 2.00173 A9 1.57843 0.00169 0.00000 -0.01602 -0.01660 1.56183 A10 2.09045 -0.00166 0.00000 0.00147 0.00142 2.09187 A11 1.76382 0.00245 0.00000 -0.01064 -0.01364 1.75018 A12 2.12941 0.00085 0.00000 -0.00766 -0.00716 2.12225 A13 1.74953 0.00024 0.00000 0.01019 0.01258 1.76211 A14 2.00724 0.00034 0.00000 -0.00198 -0.00236 2.00488 A15 1.50650 -0.00128 0.00000 0.02414 0.02404 1.53054 A16 2.12425 0.00101 0.00000 -0.00607 -0.00649 2.11776 A17 2.07432 -0.00091 0.00000 -0.00806 -0.00891 2.06541 A18 2.08227 -0.00022 0.00000 0.00998 0.00923 2.09150 A19 1.60725 -0.00004 0.00000 -0.02536 -0.02335 1.58390 A20 1.54090 -0.00392 0.00000 0.01729 0.01967 1.56058 A21 1.89034 0.00404 0.00000 0.03232 0.02658 1.91692 A22 2.03891 -0.00114 0.00000 -0.01877 -0.01894 2.01997 A23 2.07629 -0.00048 0.00000 0.01191 0.01201 2.08830 A24 2.10402 0.00146 0.00000 -0.00407 -0.00387 2.10014 A25 1.91191 -0.00348 0.00000 0.00407 -0.00186 1.91005 A26 1.52743 0.00125 0.00000 0.02494 0.02744 1.55487 A27 1.67050 0.00276 0.00000 -0.04801 -0.04590 1.62460 A28 2.09048 0.00128 0.00000 0.00532 0.00493 2.09541 A29 2.08754 -0.00103 0.00000 0.00157 0.00229 2.08984 A30 2.00875 -0.00037 0.00000 0.00230 0.00229 2.01104 D1 2.95254 0.00061 0.00000 0.00895 0.00722 2.95976 D2 1.05894 0.00008 0.00000 0.00186 -0.00102 1.05792 D3 -0.61304 -0.00042 0.00000 0.01549 0.01453 -0.59851 D4 -0.04637 0.00157 0.00000 0.03736 0.03698 -0.00939 D5 -1.93997 0.00104 0.00000 0.03028 0.02874 -1.91124 D6 2.67123 0.00054 0.00000 0.04391 0.04429 2.71552 D7 0.05736 -0.00035 0.00000 -0.03351 -0.03355 0.02381 D8 -3.01025 0.00165 0.00000 0.03167 0.03257 -2.97768 D9 3.05799 -0.00119 0.00000 -0.06103 -0.06225 2.99574 D10 -0.00961 0.00081 0.00000 0.00415 0.00387 -0.00575 D11 -1.17804 0.00257 0.00000 0.15033 0.14948 -1.02856 D12 2.99677 0.00127 0.00000 0.13430 0.13364 3.13042 D13 0.99003 0.00153 0.00000 0.12968 0.12955 1.11958 D14 2.95048 0.00147 0.00000 0.15029 0.14970 3.10018 D15 0.84210 0.00017 0.00000 0.13426 0.13386 0.97597 D16 -1.16464 0.00043 0.00000 0.12964 0.12977 -1.03487 D17 0.93728 0.00172 0.00000 0.15437 0.15380 1.09108 D18 -1.17109 0.00042 0.00000 0.13834 0.13796 -1.03313 D19 3.10535 0.00068 0.00000 0.13372 0.13387 -3.04397 D20 -2.87162 -0.00066 0.00000 -0.05264 -0.05071 -2.92234 D21 0.19565 -0.00269 0.00000 -0.11886 -0.11857 0.07709 D22 -0.97455 0.00061 0.00000 -0.04675 -0.04396 -1.01851 D23 2.09272 -0.00142 0.00000 -0.11298 -0.11181 1.98091 D24 0.64121 0.00081 0.00000 -0.02624 -0.02537 0.61584 D25 -2.57470 -0.00122 0.00000 -0.09246 -0.09323 -2.66792 D26 2.72354 0.00217 0.00000 0.18126 0.18164 2.90518 D27 -1.52139 0.00093 0.00000 0.16330 0.16327 -1.35812 D28 0.60301 0.00172 0.00000 0.17084 0.17199 0.77499 D29 -1.40711 0.00131 0.00000 0.18276 0.18281 -1.22431 D30 0.63114 0.00007 0.00000 0.16481 0.16444 0.79558 D31 2.75554 0.00086 0.00000 0.17235 0.17315 2.92869 D32 0.59583 0.00144 0.00000 0.18497 0.18514 0.78097 D33 2.63407 0.00020 0.00000 0.16701 0.16678 2.80085 D34 -1.52471 0.00099 0.00000 0.17455 0.17549 -1.34922 D35 0.32601 0.00198 0.00000 -0.17967 -0.18003 0.14598 D36 2.04748 0.00190 0.00000 -0.14391 -0.14492 1.90255 D37 -1.57391 0.00153 0.00000 -0.12188 -0.12149 -1.69539 D38 -1.47379 -0.00035 0.00000 -0.17479 -0.17420 -1.64798 D39 0.24768 -0.00043 0.00000 -0.13903 -0.13909 0.10859 D40 2.90948 -0.00079 0.00000 -0.11699 -0.11565 2.79383 D41 2.05624 0.00038 0.00000 -0.13897 -0.13973 1.91651 D42 -2.50548 0.00030 0.00000 -0.10321 -0.10462 -2.61010 D43 0.15632 -0.00006 0.00000 -0.08118 -0.08118 0.07514 Item Value Threshold Converged? Maximum Force 0.027920 0.000450 NO RMS Force 0.003553 0.000300 NO Maximum Displacement 0.285754 0.001800 NO RMS Displacement 0.089148 0.001200 NO Predicted change in Energy=-3.283143D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298701 -0.857934 -0.480518 2 6 0 0.055384 -1.118828 -0.408689 3 6 0 -0.921017 1.532274 -0.381475 4 6 0 -1.779985 0.453062 -0.453037 5 1 0 -2.023764 -1.683170 -0.396785 6 1 0 -2.866388 0.609539 -0.354234 7 1 0 -1.316417 2.531965 -0.154058 8 1 0 0.411998 -2.147559 -0.259199 9 6 0 0.113586 1.077874 1.443038 10 1 0 0.879628 1.833063 1.213678 11 1 0 -0.755366 1.437088 2.012036 12 6 0 0.458250 -0.261158 1.465943 13 1 0 1.511414 -0.561166 1.357232 14 1 0 -0.181210 -0.979981 1.998500 15 1 0 0.790569 -0.439229 -0.866548 16 1 0 0.056851 1.525121 -0.885676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380859 0.000000 3 C 2.421889 2.825322 0.000000 4 C 1.396818 2.416896 1.381175 0.000000 5 H 1.101700 2.154409 3.399318 2.150833 0.000000 6 H 2.151062 3.395139 2.153288 1.102052 2.443019 7 H 3.405628 3.908321 1.098837 2.150842 4.280961 8 H 2.153743 1.099003 3.915744 3.406698 2.483450 9 C 3.072779 2.873635 2.146096 2.751563 3.946717 10 H 3.854462 3.467724 2.424317 3.428685 4.836028 11 H 3.431495 3.612469 2.401123 2.845124 4.140925 12 C 2.689187 2.100510 2.920912 3.033527 3.413542 13 H 3.370777 2.355735 3.649974 3.890892 4.102798 14 H 2.721987 2.422770 3.538788 3.258792 3.102720 15 H 2.165498 1.100903 2.655494 2.752258 3.112641 16 H 2.771394 2.686631 1.100226 2.170358 3.855011 6 7 8 9 10 6 H 0.000000 7 H 2.477540 0.000000 8 H 4.284675 4.989631 0.000000 9 C 3.511377 2.590368 3.659246 0.000000 10 H 4.241226 2.679885 4.270058 1.099880 0.000000 11 H 3.277268 2.491084 4.401243 1.099032 1.862090 12 C 3.889007 3.684479 2.556710 1.382868 2.151036 13 H 4.844050 4.455119 2.517579 2.155862 2.480341 14 H 3.907955 4.272700 2.610046 2.151792 3.107175 15 H 3.838713 3.711473 1.852182 2.845012 3.081977 16 H 3.109028 1.853339 3.742617 2.371952 2.275759 11 12 13 14 15 11 H 0.000000 12 C 2.157573 0.000000 13 H 3.091938 1.100444 0.000000 14 H 2.484363 1.099651 1.857850 0.000000 15 H 3.767854 2.362765 2.340872 3.073315 0.000000 16 H 3.010678 2.980273 3.391015 3.827621 2.096993 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 -1.214435 0.776056 -0.265398 2 6 0 -0.286870 1.410095 0.537341 3 6 0 -0.479907 -1.408043 0.480073 4 6 0 -1.298835 -0.617716 -0.302478 5 1 0 -1.788303 1.354732 -1.006716 6 1 0 -1.940472 -1.082764 -1.068344 7 1 0 -0.416337 -2.488126 0.288186 8 1 0 -0.112964 2.490181 0.432560 9 6 0 1.447405 -0.757845 -0.204352 10 1 0 1.933354 -1.251296 0.650104 11 1 0 1.323487 -1.375540 -1.104890 12 6 0 1.470063 0.621434 -0.301316 13 1 0 2.057587 1.214791 0.415427 14 1 0 1.292613 1.102874 -1.273920 15 1 0 0.002265 0.990284 1.513120 16 1 0 -0.175757 -1.099025 1.491259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3924144 3.8386388 2.4485245 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 142.1670762798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.004137 0.003611 -0.010749 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112113835875 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 -0.001286353 -0.000268222 -0.000631431 2 6 0.001134381 -0.001496920 -0.000138790 3 6 -0.000432867 0.000164941 0.001673961 4 6 -0.000182863 0.001876281 -0.002149159 5 1 0.000324751 -0.000218828 0.000402327 6 1 0.000294271 0.000195964 0.001549834 7 1 0.000073986 0.000210280 -0.000786001 8 1 -0.000230994 -0.000222135 -0.000201120 9 6 -0.000336144 -0.001346683 -0.001015952 10 1 -0.000415966 0.000461122 0.000803484 11 1 -0.000311250 -0.000018024 -0.000839654 12 6 0.000600071 0.001381455 0.001160924 13 1 0.000273489 0.000052459 -0.000259714 14 1 0.000192480 -0.000269656 0.000245314 15 1 0.000265033 -0.000014250 -0.000202461 16 1 0.000037974 -0.000487784 0.000388438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149159 RMS 0.000787131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670038 RMS 0.000431748 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 20 21 22 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06842 0.00031 0.00976 0.01155 0.01382 Eigenvalues --- 0.01590 0.01961 0.02651 0.02964 0.03289 Eigenvalues --- 0.03389 0.03479 0.03847 0.04356 0.04417 Eigenvalues --- 0.04869 0.05102 0.05332 0.06176 0.06605 Eigenvalues --- 0.06858 0.07772 0.08001 0.09293 0.09805 Eigenvalues --- 0.11170 0.15480 0.18133 0.30482 0.30972 Eigenvalues --- 0.31018 0.31398 0.31877 0.32295 0.32556 Eigenvalues --- 0.34048 0.35022 0.37262 0.40736 0.41443 Eigenvalues --- 0.44634 0.58221 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D6 D3 1 0.65639 0.50496 0.20112 0.18432 0.17495 R14 D25 A9 D24 D42 1 -0.15018 -0.14890 -0.13285 -0.13027 -0.10994 RFO step: Lambda0=8.893031528D-07 Lambda=-9.04305402D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07661055 RMS(Int)= 0.00317294 Iteration 2 RMS(Cart)= 0.00385686 RMS(Int)= 0.00098550 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00098550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60945 0.00160 0.00000 -0.01982 -0.01921 2.59024 R2 2.63960 0.00167 0.00000 0.00869 0.00928 2.64889 R3 2.08191 -0.00002 0.00000 0.00051 0.00051 2.08242 R4 2.07681 0.00011 0.00000 -0.00027 -0.00027 2.07655 R5 3.96939 0.00109 0.00000 0.04299 0.04280 4.01219 R6 2.08040 0.00025 0.00000 -0.00044 -0.00044 2.07997 R7 2.61004 -0.00066 0.00000 -0.00533 -0.00533 2.60472 R8 2.07650 0.00000 0.00000 0.00072 0.00072 2.07722 R9 4.05553 -0.00072 0.00000 -0.06016 -0.06037 3.99517 R10 2.07913 -0.00014 0.00000 0.00170 0.00170 2.08083 R11 2.08258 -0.00012 0.00000 -0.00086 -0.00086 2.08171 R12 2.07847 -0.00014 0.00000 0.00058 0.00058 2.07905 R13 2.07687 -0.00019 0.00000 0.00168 0.00168 2.07855 R14 2.61324 -0.00034 0.00000 0.00538 0.00478 2.61802 R15 2.07954 0.00027 0.00000 -0.00197 -0.00197 2.07757 R16 2.07804 0.00018 0.00000 -0.00084 -0.00084 2.07720 A1 2.11085 0.00009 0.00000 0.00444 0.00443 2.11528 A2 2.09427 -0.00049 0.00000 0.00751 0.00754 2.10181 A3 2.06551 0.00036 0.00000 -0.01166 -0.01179 2.05372 A4 2.09685 0.00021 0.00000 0.00114 0.00120 2.09805 A5 1.72881 -0.00080 0.00000 0.00285 0.00109 1.72990 A6 2.11366 -0.00017 0.00000 0.00690 0.00708 2.12074 A7 1.77070 0.00046 0.00000 -0.00562 -0.00419 1.76651 A8 2.00173 -0.00005 0.00000 -0.00205 -0.00221 1.99951 A9 1.56183 0.00039 0.00000 -0.01267 -0.01275 1.54908 A10 2.09187 -0.00005 0.00000 0.00506 0.00553 2.09739 A11 1.75018 -0.00044 0.00000 -0.01920 -0.02124 1.72894 A12 2.12225 0.00004 0.00000 -0.00619 -0.00618 2.11606 A13 1.76211 0.00049 0.00000 0.00832 0.00974 1.77185 A14 2.00488 0.00000 0.00000 -0.00412 -0.00444 2.00043 A15 1.53054 0.00000 0.00000 0.02561 0.02571 1.55625 A16 2.11776 0.00032 0.00000 -0.00347 -0.00415 2.11361 A17 2.06541 0.00016 0.00000 -0.00422 -0.00402 2.06139 A18 2.09150 -0.00057 0.00000 0.00585 0.00613 2.09763 A19 1.58390 -0.00024 0.00000 -0.00774 -0.00604 1.57786 A20 1.56058 -0.00092 0.00000 0.02808 0.03031 1.59089 A21 1.91692 0.00107 0.00000 0.00393 -0.00069 1.91623 A22 2.01997 -0.00025 0.00000 -0.00151 -0.00178 2.01819 A23 2.08830 0.00005 0.00000 0.00558 0.00599 2.09429 A24 2.10014 0.00019 0.00000 -0.01393 -0.01393 2.08622 A25 1.91005 -0.00020 0.00000 0.01253 0.00788 1.91793 A26 1.55487 0.00015 0.00000 0.01196 0.01405 1.56892 A27 1.62460 -0.00001 0.00000 -0.03899 -0.03730 1.58730 A28 2.09541 0.00017 0.00000 -0.00097 -0.00099 2.09441 A29 2.08984 -0.00009 0.00000 0.00220 0.00273 2.09256 A30 2.01104 -0.00005 0.00000 0.00506 0.00490 2.01594 D1 2.95976 -0.00001 0.00000 -0.01298 -0.01398 2.94578 D2 1.05792 -0.00011 0.00000 -0.00850 -0.01007 1.04785 D3 -0.59851 -0.00004 0.00000 0.00332 0.00293 -0.59558 D4 -0.00939 0.00021 0.00000 -0.01380 -0.01408 -0.02348 D5 -1.91124 0.00010 0.00000 -0.00931 -0.01017 -1.92141 D6 2.71552 0.00017 0.00000 0.00250 0.00283 2.71835 D7 0.02381 -0.00020 0.00000 -0.02895 -0.02898 -0.00517 D8 -2.97768 0.00054 0.00000 -0.01438 -0.01377 -2.99144 D9 2.99574 -0.00049 0.00000 -0.02633 -0.02706 2.96868 D10 -0.00575 0.00025 0.00000 -0.01175 -0.01185 -0.01760 D11 -1.02856 0.00047 0.00000 0.13018 0.13002 -0.89854 D12 3.13042 0.00026 0.00000 0.12389 0.12359 -3.02918 D13 1.11958 0.00030 0.00000 0.11850 0.11845 1.23804 D14 3.10018 0.00037 0.00000 0.12979 0.12972 -3.05329 D15 0.97597 0.00016 0.00000 0.12349 0.12329 1.09925 D16 -1.03487 0.00020 0.00000 0.11810 0.11815 -0.91672 D17 1.09108 0.00029 0.00000 0.13514 0.13503 1.22611 D18 -1.03313 0.00008 0.00000 0.12885 0.12860 -0.90453 D19 -3.04397 0.00013 0.00000 0.12346 0.12346 -2.92050 D20 -2.92234 -0.00007 0.00000 -0.03248 -0.03152 -2.95385 D21 0.07709 -0.00077 0.00000 -0.04808 -0.04786 0.02922 D22 -1.01851 0.00021 0.00000 -0.03325 -0.03181 -1.05032 D23 1.98091 -0.00048 0.00000 -0.04885 -0.04815 1.93276 D24 0.61584 -0.00006 0.00000 -0.01607 -0.01577 0.60007 D25 -2.66792 -0.00076 0.00000 -0.03167 -0.03212 -2.70004 D26 2.90518 0.00041 0.00000 0.14815 0.14796 3.05314 D27 -1.35812 0.00015 0.00000 0.14695 0.14652 -1.21160 D28 0.77499 0.00019 0.00000 0.14448 0.14420 0.91920 D29 -1.22431 0.00037 0.00000 0.14971 0.14971 -1.07460 D30 0.79558 0.00011 0.00000 0.14851 0.14827 0.94385 D31 2.92869 0.00015 0.00000 0.14604 0.14595 3.07465 D32 0.78097 0.00039 0.00000 0.15088 0.15108 0.93205 D33 2.80085 0.00013 0.00000 0.14968 0.14965 2.95050 D34 -1.34922 0.00018 0.00000 0.14720 0.14732 -1.20189 D35 0.14598 -0.00001 0.00000 -0.15974 -0.16015 -0.01416 D36 1.90255 0.00014 0.00000 -0.13707 -0.13784 1.76472 D37 -1.69539 0.00019 0.00000 -0.12020 -0.11983 -1.81523 D38 -1.64798 -0.00045 0.00000 -0.15543 -0.15508 -1.80307 D39 0.10859 -0.00030 0.00000 -0.13276 -0.13278 -0.02419 D40 2.79383 -0.00026 0.00000 -0.11589 -0.11477 2.67906 D41 1.91651 -0.00036 0.00000 -0.12860 -0.12944 1.78707 D42 -2.61010 -0.00022 0.00000 -0.10593 -0.10713 -2.71724 D43 0.07514 -0.00017 0.00000 -0.08906 -0.08913 -0.01399 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.247420 0.001800 NO RMS Displacement 0.076545 0.001200 NO Predicted change in Energy=-6.824164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311665 -0.850491 -0.463938 2 6 0 0.025507 -1.147636 -0.414133 3 6 0 -0.873129 1.529156 -0.388354 4 6 0 -1.761264 0.477145 -0.454344 5 1 0 -2.064888 -1.646671 -0.349538 6 1 0 -2.842915 0.658078 -0.350397 7 1 0 -1.238083 2.549553 -0.204285 8 1 0 0.356157 -2.180566 -0.237436 9 6 0 0.049019 1.071069 1.458112 10 1 0 0.757834 1.900891 1.318883 11 1 0 -0.872445 1.319068 2.005129 12 6 0 0.503331 -0.237637 1.443660 13 1 0 1.568430 -0.447911 1.270359 14 1 0 -0.050281 -1.015794 1.987942 15 1 0 0.776394 -0.502902 -0.895760 16 1 0 0.112828 1.475610 -0.875693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370695 0.000000 3 C 2.420898 2.823726 0.000000 4 C 1.401730 2.415384 1.378356 0.000000 5 H 1.101969 2.150107 3.392297 2.147968 0.000000 6 H 2.152533 3.390061 2.154130 1.101595 2.432529 7 H 3.410738 3.912787 1.099219 2.152005 4.279369 8 H 2.145235 1.098861 3.911005 3.404988 2.481747 9 C 3.039429 2.903189 2.114151 2.699510 3.888742 10 H 3.877033 3.582341 2.390165 3.393707 4.830796 11 H 3.316051 3.569842 2.402685 2.747333 3.970137 12 C 2.703467 2.123160 2.893523 3.040020 3.434630 13 H 3.385971 2.389088 3.552652 3.862277 4.154767 14 H 2.762270 2.406884 3.577797 3.334830 3.149676 15 H 2.160388 1.100672 2.666017 2.755911 3.111181 16 H 2.758527 2.664974 1.101126 2.164876 3.842906 6 7 8 9 10 6 H 0.000000 7 H 2.484857 0.000000 8 H 4.278402 4.991666 0.000000 9 C 3.435775 2.570235 3.679993 0.000000 10 H 4.158904 2.593162 4.386544 1.100186 0.000000 11 H 3.141363 2.555249 4.334281 1.099921 1.862058 12 C 3.901065 3.676503 2.573464 1.385396 2.157231 13 H 4.828046 4.363013 2.597141 2.156656 2.485215 14 H 4.008551 4.350682 2.544444 2.155360 3.099636 15 H 3.839882 3.722061 1.850553 2.923554 3.268518 16 H 3.111385 1.851783 3.719436 2.369466 2.326599 11 12 13 14 15 11 H 0.000000 12 C 2.152054 0.000000 13 H 3.101608 1.099402 0.000000 14 H 2.475445 1.099207 1.859473 0.000000 15 H 3.801762 2.370193 2.307036 3.043384 0.000000 16 H 3.048672 2.909830 3.228661 3.799225 2.086920 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 -1.265304 0.669559 -0.289728 2 6 0 -0.428092 1.402383 0.510802 3 6 0 -0.345551 -1.420133 0.515250 4 6 0 -1.229197 -0.731705 -0.287933 5 1 0 -1.869242 1.164890 -1.067058 6 1 0 -1.817503 -1.267029 -1.050059 7 1 0 -0.203828 -2.501791 0.380300 8 1 0 -0.336694 2.488091 0.368040 9 6 0 1.469091 -0.657114 -0.255796 10 1 0 2.034399 -1.199399 0.516708 11 1 0 1.319364 -1.196552 -1.202588 12 6 0 1.437188 0.727883 -0.246554 13 1 0 1.957827 1.284465 0.545808 14 1 0 1.276205 1.278448 -1.184220 15 1 0 -0.125748 1.044814 1.506900 16 1 0 -0.063590 -1.041177 1.509920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791384 3.8737875 2.4628730 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 142.2984203401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 0.002727 0.001399 -0.039665 Ang= 4.56 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) = 0.111863156392 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012165709 0.005172928 -0.001076822 2 6 0.010194016 -0.004036984 0.000108377 3 6 0.000795769 0.002711533 -0.000559531 4 6 -0.001572930 -0.003868072 -0.002177902 5 1 0.000525975 -0.000740567 0.000337361 6 1 0.000196206 0.000508260 0.001004544 7 1 -0.000134744 -0.000099006 -0.000136183 8 1 0.000206622 -0.000509576 -0.000287317 9 6 0.001805607 -0.004297476 0.001625991 10 1 -0.000418621 -0.000056589 -0.000312723 11 1 0.000308334 0.000632838 -0.000086768 12 6 -0.000587252 0.004675557 0.001202442 13 1 0.000387883 -0.000096302 0.000294271 14 1 -0.000059750 -0.000299013 -0.000373429 15 1 0.000353861 0.000288416 0.000016632 16 1 0.000164732 0.000014054 0.000421058 ------------------------------------------------------------------- Cartesian Forces: Max 0.012165709 RMS 0.002809952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011058303 RMS 0.001353526 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 19 20 22 23 24 27 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 --- -0.06962 0.00125 0.00923 0.01095 0.01347 Eigenvalues --- 0.01701 0.01880 0.02644 0.02954 0.03257 Eigenvalues --- 0.03377 0.03485 0.03863 0.04315 0.04448 Eigenvalues --- 0.05006 0.05137 0.05352 0.06179 0.06656 Eigenvalues --- 0.06851 0.07895 0.07984 0.09727 0.10011 Eigenvalues --- 0.11074 0.15483 0.18120 0.30521 0.30982 Eigenvalues --- 0.31021 0.31456 0.31906 0.32298 0.32580 Eigenvalues --- 0.34051 0.35306 0.37536 0.40804 0.41663 Eigenvalues --- 0.45485 0.58748 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 D40 1 -0.65755 -0.49538 -0.20221 -0.18125 -0.17597 D25 R14 A9 D42 D24 1 0.16329 0.15072 0.13218 0.13171 0.12433 RFO step: Lambda0=1.828821437D-05 Lambda=-7.53009329D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01563263 RMS(Int)= 0.00022711 Iteration 2 RMS(Cart)= 0.00020499 RMS(Int)= 0.00007941 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59024 0.01106 0.00000 0.04417 0.04415 2.63438 R2 2.64889 -0.00165 0.00000 -0.01627 -0.01629 2.63260 R3 2.08242 0.00021 0.00000 0.00065 0.00065 2.08307 R4 2.07655 0.00049 0.00000 -0.00067 -0.00067 2.07588 R5 4.01219 0.00161 0.00000 -0.02537 -0.02538 3.98681 R6 2.07997 0.00040 0.00000 -0.00040 -0.00040 2.07957 R7 2.60472 0.00309 0.00000 0.01168 0.01168 2.61639 R8 2.07722 -0.00007 0.00000 -0.00086 -0.00086 2.07636 R9 3.99517 0.00176 0.00000 0.00825 0.00827 4.00343 R10 2.08083 -0.00004 0.00000 -0.00159 -0.00159 2.07923 R11 2.08171 -0.00001 0.00000 0.00061 0.00061 2.08232 R12 2.07905 -0.00027 0.00000 0.00004 0.00004 2.07909 R13 2.07855 -0.00016 0.00000 -0.00048 -0.00048 2.07807 R14 2.61802 -0.00293 0.00000 -0.01333 -0.01331 2.60471 R15 2.07757 0.00035 0.00000 0.00253 0.00253 2.08010 R16 2.07720 0.00006 0.00000 0.00028 0.00028 2.07748 A1 2.11528 -0.00074 0.00000 0.00109 0.00109 2.11637 A2 2.10181 -0.00060 0.00000 -0.02852 -0.02853 2.07328 A3 2.05372 0.00127 0.00000 0.02744 0.02744 2.08116 A4 2.09805 0.00029 0.00000 -0.00604 -0.00615 2.09191 A5 1.72990 -0.00060 0.00000 0.01089 0.01074 1.74063 A6 2.12074 -0.00018 0.00000 -0.01175 -0.01181 2.10893 A7 1.76651 0.00068 0.00000 0.00465 0.00479 1.77130 A8 1.99951 -0.00008 0.00000 0.00950 0.00938 2.00889 A9 1.54908 -0.00017 0.00000 0.00606 0.00620 1.55528 A10 2.09739 -0.00049 0.00000 -0.00599 -0.00602 2.09137 A11 1.72894 0.00053 0.00000 -0.00505 -0.00497 1.72397 A12 2.11606 0.00043 0.00000 0.00067 0.00067 2.11673 A13 1.77185 0.00020 0.00000 0.00146 0.00146 1.77332 A14 2.00043 0.00007 0.00000 0.00706 0.00707 2.00750 A15 1.55625 -0.00073 0.00000 0.00026 0.00016 1.55640 A16 2.11361 -0.00006 0.00000 0.00114 0.00103 2.11464 A17 2.06139 0.00056 0.00000 0.01509 0.01489 2.07628 A18 2.09763 -0.00060 0.00000 -0.02032 -0.02042 2.07722 A19 1.57786 -0.00024 0.00000 -0.01110 -0.01111 1.56675 A20 1.59089 -0.00089 0.00000 -0.01323 -0.01321 1.57768 A21 1.91623 0.00099 0.00000 0.00869 0.00859 1.92482 A22 2.01819 -0.00025 0.00000 -0.01364 -0.01378 2.00440 A23 2.09429 -0.00032 0.00000 0.00276 0.00277 2.09706 A24 2.08622 0.00057 0.00000 0.01603 0.01605 2.10227 A25 1.91793 0.00052 0.00000 0.00085 0.00073 1.91867 A26 1.56892 -0.00039 0.00000 0.00242 0.00251 1.57143 A27 1.58730 -0.00014 0.00000 0.00478 0.00476 1.59206 A28 2.09441 0.00012 0.00000 -0.00530 -0.00533 2.08909 A29 2.09256 -0.00005 0.00000 0.00680 0.00683 2.09939 A30 2.01594 -0.00008 0.00000 -0.00527 -0.00529 2.01065 D1 2.94578 -0.00015 0.00000 -0.00206 -0.00218 2.94360 D2 1.04785 -0.00068 0.00000 -0.01279 -0.01287 1.03498 D3 -0.59558 -0.00006 0.00000 -0.02441 -0.02437 -0.61995 D4 -0.02348 0.00024 0.00000 -0.00479 -0.00483 -0.02831 D5 -1.92141 -0.00028 0.00000 -0.01551 -0.01552 -1.93693 D6 2.71835 0.00033 0.00000 -0.02713 -0.02702 2.69133 D7 -0.00517 0.00000 0.00000 0.00945 0.00936 0.00420 D8 -2.99144 0.00082 0.00000 0.04116 0.04143 -2.95001 D9 2.96868 -0.00056 0.00000 0.00683 0.00668 2.97536 D10 -0.01760 0.00026 0.00000 0.03854 0.03875 0.02115 D11 -0.89854 0.00036 0.00000 0.02880 0.02873 -0.86981 D12 -3.02918 0.00028 0.00000 0.03333 0.03329 -2.99589 D13 1.23804 0.00037 0.00000 0.03854 0.03849 1.27652 D14 -3.05329 0.00004 0.00000 0.03001 0.02997 -3.02332 D15 1.09925 -0.00004 0.00000 0.03454 0.03453 1.13379 D16 -0.91672 0.00005 0.00000 0.03974 0.03974 -0.87698 D17 1.22611 0.00011 0.00000 0.01873 0.01871 1.24481 D18 -0.90453 0.00003 0.00000 0.02326 0.02326 -0.88127 D19 -2.92050 0.00012 0.00000 0.02847 0.02847 -2.89204 D20 -2.95385 0.00036 0.00000 0.00954 0.00943 -2.94442 D21 0.02922 -0.00037 0.00000 -0.01965 -0.01954 0.00969 D22 -1.05032 0.00078 0.00000 0.00572 0.00571 -1.04461 D23 1.93276 0.00005 0.00000 -0.02348 -0.02326 1.90950 D24 0.60007 0.00033 0.00000 0.00302 0.00295 0.60302 D25 -2.70004 -0.00040 0.00000 -0.02618 -0.02602 -2.72606 D26 3.05314 0.00040 0.00000 0.01830 0.01825 3.07139 D27 -1.21160 0.00013 0.00000 0.00414 0.00418 -1.20741 D28 0.91920 0.00062 0.00000 0.01802 0.01804 0.93723 D29 -1.07460 0.00012 0.00000 0.01059 0.01055 -1.06405 D30 0.94385 -0.00015 0.00000 -0.00357 -0.00352 0.94034 D31 3.07465 0.00034 0.00000 0.01031 0.01034 3.08498 D32 0.93205 0.00005 0.00000 0.01799 0.01793 0.94998 D33 2.95050 -0.00022 0.00000 0.00382 0.00387 2.95437 D34 -1.20189 0.00027 0.00000 0.01771 0.01772 -1.18417 D35 -0.01416 0.00054 0.00000 -0.02202 -0.02211 -0.03627 D36 1.76472 0.00046 0.00000 -0.02102 -0.02110 1.74362 D37 -1.81523 0.00039 0.00000 -0.03206 -0.03212 -1.84734 D38 -1.80307 0.00033 0.00000 -0.01527 -0.01528 -1.81835 D39 -0.02419 0.00025 0.00000 -0.01427 -0.01428 -0.03846 D40 2.67906 0.00019 0.00000 -0.02531 -0.02529 2.65376 D41 1.78707 0.00038 0.00000 -0.02476 -0.02478 1.76229 D42 -2.71724 0.00030 0.00000 -0.02376 -0.02377 -2.74101 D43 -0.01399 0.00023 0.00000 -0.03480 -0.03479 -0.04878 Item Value Threshold Converged? Maximum Force 0.011058 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.062986 0.001800 NO RMS Displacement 0.015593 0.001200 NO Predicted change in Energy=-3.790930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.326762 -0.840756 -0.469229 2 6 0 0.030329 -1.151858 -0.399126 3 6 0 -0.870367 1.534049 -0.393392 4 6 0 -1.766610 0.481085 -0.463760 5 1 0 -2.063828 -1.653950 -0.366534 6 1 0 -2.841960 0.685079 -0.336364 7 1 0 -1.237235 2.552223 -0.203627 8 1 0 0.345080 -2.188497 -0.217384 9 6 0 0.042742 1.058145 1.458067 10 1 0 0.739436 1.899288 1.325585 11 1 0 -0.887106 1.307687 1.989461 12 6 0 0.511068 -0.238089 1.440677 13 1 0 1.579431 -0.429481 1.257369 14 1 0 -0.016950 -1.025871 1.996717 15 1 0 0.781018 -0.515591 -0.891717 16 1 0 0.116544 1.477498 -0.876536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394056 0.000000 3 C 2.419452 2.832911 0.000000 4 C 1.393112 2.428924 1.384535 0.000000 5 H 1.102315 2.153753 3.404175 2.157815 0.000000 6 H 2.154449 3.410032 2.147366 1.101917 2.465249 7 H 3.404536 3.919841 1.098763 2.153490 4.289719 8 H 2.162149 1.098508 3.919904 3.412713 2.472009 9 C 3.032464 2.886769 2.118526 2.701883 3.888736 10 H 3.872773 3.575884 2.383222 3.390180 4.831879 11 H 3.294580 3.549140 2.393639 2.734061 3.963165 12 C 2.718192 2.109729 2.900457 3.054818 3.449749 13 H 3.405326 2.380235 3.547108 3.871358 4.172496 14 H 2.798350 2.399619 3.604738 3.374341 3.188911 15 H 2.174158 1.100462 2.678886 2.768921 3.108831 16 H 2.761038 2.673737 1.100282 2.170136 3.849687 6 7 8 9 10 6 H 0.000000 7 H 2.465561 0.000000 8 H 4.292880 4.997834 0.000000 9 C 3.417699 2.575235 3.665956 0.000000 10 H 4.130711 2.583030 4.387055 1.100207 0.000000 11 H 3.101379 2.545800 4.314134 1.099667 1.853743 12 C 3.905498 3.680508 2.565309 1.378352 2.152621 13 H 4.830210 4.354156 2.606272 2.148192 2.476572 14 H 4.043674 4.374170 2.526857 2.153330 3.095011 15 H 3.856941 3.736081 1.855636 2.922873 3.278689 16 H 3.110058 1.854874 3.731787 2.373115 2.327066 11 12 13 14 15 11 H 0.000000 12 C 2.155337 0.000000 13 H 3.104435 1.100742 0.000000 14 H 2.490525 1.099356 1.857620 0.000000 15 H 3.795809 2.364306 2.294221 3.039768 0.000000 16 H 3.041395 2.910045 3.214056 3.813169 2.100991 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 -1.204169 0.779938 -0.290040 2 6 0 -0.270517 1.442041 0.505765 3 6 0 -0.483721 -1.382796 0.520691 4 6 0 -1.304865 -0.609508 -0.282232 5 1 0 -1.757154 1.355636 -1.050222 6 1 0 -1.920597 -1.104190 -1.050597 7 1 0 -0.448239 -2.471686 0.378075 8 1 0 -0.079622 2.512452 0.349238 9 6 0 1.391035 -0.788570 -0.266925 10 1 0 1.899280 -1.400277 0.493309 11 1 0 1.169799 -1.311676 -1.208564 12 6 0 1.506561 0.584691 -0.241164 13 1 0 2.079523 1.068701 0.564492 14 1 0 1.423801 1.165576 -1.170845 15 1 0 -0.012493 1.063235 1.506238 16 1 0 -0.160246 -1.032545 1.512310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745526 3.8650896 2.4565436 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 142.2133721068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998774 -0.000133 -0.001443 0.049477 Ang= -5.67 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) = 0.111917567633 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 0.010304807 -0.005397633 -0.000012128 2 6 -0.010044183 0.004799229 0.001546572 3 6 0.000768026 -0.001436093 0.002169990 4 6 0.000677773 0.001472758 0.000535017 5 1 -0.000321543 0.001227008 0.000302397 6 1 -0.000301804 -0.000939027 -0.000641471 7 1 0.000189608 0.000113561 -0.000326278 8 1 -0.000259436 0.000106391 -0.000426650 9 6 -0.003841992 0.008426775 -0.001751147 10 1 0.000541852 0.000062588 -0.000122023 11 1 0.000251190 -0.000556909 0.001319589 12 6 0.002186405 -0.007486100 -0.002910106 13 1 0.000489877 -0.000105864 0.001175063 14 1 -0.000464834 -0.000181670 -0.000074763 15 1 -0.000061411 -0.000298476 -0.000337560 16 1 -0.000114335 0.000193461 -0.000446503 ------------------------------------------------------------------- Cartesian Forces: Max 0.010304807 RMS 0.003021827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010206655 RMS 0.001437977 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 19 20 23 24 26 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 --- -0.07658 -0.00801 0.00563 0.01082 0.01388 Eigenvalues --- 0.01858 0.02044 0.02629 0.02968 0.03218 Eigenvalues --- 0.03397 0.03490 0.03864 0.04354 0.04597 Eigenvalues --- 0.05085 0.05288 0.05413 0.06182 0.06690 Eigenvalues --- 0.06859 0.07878 0.08038 0.09767 0.10907 Eigenvalues --- 0.11214 0.15486 0.18200 0.30644 0.30998 Eigenvalues --- 0.31022 0.31474 0.31933 0.32298 0.32643 Eigenvalues --- 0.34049 0.35356 0.38718 0.40843 0.42458 Eigenvalues --- 0.48051 0.58973 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 D40 1 -0.59374 -0.53052 -0.24890 -0.21370 -0.20008 R14 A9 D25 D37 D24 1 0.16071 0.13798 0.13696 -0.12415 0.12068 RFO step: Lambda0=6.916737563D-05 Lambda=-8.01605460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.07105982 RMS(Int)= 0.00381474 Iteration 2 RMS(Cart)= 0.00462782 RMS(Int)= 0.00115960 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00115958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63438 -0.01021 0.00000 -0.08227 -0.08237 2.55201 R2 2.63260 0.00071 0.00000 0.02678 0.02778 2.66039 R3 2.08307 -0.00066 0.00000 -0.00044 -0.00044 2.08263 R4 2.07588 -0.00025 0.00000 0.00773 0.00773 2.08361 R5 3.98681 -0.00151 0.00000 -0.03268 -0.03348 3.95333 R6 2.07957 -0.00006 0.00000 0.00569 0.00569 2.08526 R7 2.61639 -0.00037 0.00000 -0.01612 -0.01496 2.60143 R8 2.07636 -0.00001 0.00000 -0.00453 -0.00453 2.07183 R9 4.00343 -0.00180 0.00000 0.22292 0.22297 4.22641 R10 2.07923 0.00008 0.00000 -0.00447 -0.00447 2.07476 R11 2.08232 0.00005 0.00000 0.00048 0.00048 2.08281 R12 2.07909 0.00041 0.00000 -0.00321 -0.00321 2.07588 R13 2.07807 0.00030 0.00000 -0.00534 -0.00534 2.07273 R14 2.60471 0.00682 0.00000 0.02286 0.02190 2.62661 R15 2.08010 0.00030 0.00000 0.00536 0.00536 2.08546 R16 2.07748 0.00032 0.00000 0.00156 0.00156 2.07904 A1 2.11637 0.00048 0.00000 0.01268 0.01102 2.12739 A2 2.07328 0.00088 0.00000 0.04072 0.04166 2.11494 A3 2.08116 -0.00132 0.00000 -0.05147 -0.05085 2.03031 A4 2.09191 -0.00061 0.00000 -0.02279 -0.02171 2.07020 A5 1.74063 0.00147 0.00000 0.07889 0.07742 1.81805 A6 2.10893 0.00019 0.00000 0.01599 0.01364 2.12257 A7 1.77130 -0.00053 0.00000 -0.03055 -0.02913 1.74217 A8 2.00889 0.00005 0.00000 -0.01558 -0.01590 1.99299 A9 1.55528 -0.00003 0.00000 0.00515 0.00391 1.55919 A10 2.09137 0.00052 0.00000 0.01121 0.01010 2.10147 A11 1.72397 0.00015 0.00000 -0.03340 -0.03550 1.68848 A12 2.11673 -0.00054 0.00000 0.00288 0.00077 2.11750 A13 1.77332 -0.00032 0.00000 -0.01992 -0.01914 1.75418 A14 2.00750 -0.00017 0.00000 0.02286 0.02126 2.02876 A15 1.55640 0.00058 0.00000 -0.04130 -0.04043 1.51597 A16 2.11464 0.00028 0.00000 0.01081 0.01028 2.12492 A17 2.07628 -0.00106 0.00000 -0.04103 -0.04094 2.03533 A18 2.07722 0.00087 0.00000 0.02310 0.02269 2.09990 A19 1.56675 0.00053 0.00000 -0.05833 -0.05609 1.51066 A20 1.57768 0.00183 0.00000 0.01040 0.01138 1.58907 A21 1.92482 -0.00192 0.00000 -0.03451 -0.03789 1.88693 A22 2.00440 0.00027 0.00000 0.01087 0.00998 2.01439 A23 2.09706 0.00046 0.00000 0.01224 0.00975 2.10681 A24 2.10227 -0.00083 0.00000 0.01212 0.01174 2.11401 A25 1.91867 -0.00044 0.00000 0.01467 0.01009 1.92876 A26 1.57143 0.00102 0.00000 0.03949 0.04072 1.61214 A27 1.59206 -0.00027 0.00000 -0.00697 -0.00412 1.58794 A28 2.08909 -0.00006 0.00000 -0.02197 -0.02155 2.06754 A29 2.09939 0.00001 0.00000 0.00959 0.00902 2.10841 A30 2.01065 -0.00006 0.00000 -0.00837 -0.00894 2.00171 D1 2.94360 0.00067 0.00000 -0.01990 -0.02025 2.92335 D2 1.03498 0.00057 0.00000 -0.02679 -0.02727 1.00771 D3 -0.61995 -0.00034 0.00000 -0.08485 -0.08494 -0.70489 D4 -0.02831 0.00048 0.00000 -0.02809 -0.02872 -0.05703 D5 -1.93693 0.00038 0.00000 -0.03498 -0.03574 -1.97267 D6 2.69133 -0.00052 0.00000 -0.09304 -0.09341 2.59792 D7 0.00420 -0.00026 0.00000 0.02860 0.02829 0.03249 D8 -2.95001 -0.00088 0.00000 0.07009 0.06932 -2.88069 D9 2.97536 0.00014 0.00000 0.04564 0.04489 3.02025 D10 0.02115 -0.00048 0.00000 0.08713 0.08592 0.10707 D11 -0.86981 -0.00018 0.00000 0.13629 0.13741 -0.73240 D12 -2.99589 -0.00045 0.00000 0.14000 0.14031 -2.85559 D13 1.27652 -0.00041 0.00000 0.14751 0.14812 1.42465 D14 -3.02332 0.00014 0.00000 0.14305 0.14379 -2.87953 D15 1.13379 -0.00013 0.00000 0.14676 0.14669 1.28047 D16 -0.87698 -0.00009 0.00000 0.15427 0.15450 -0.72248 D17 1.24481 0.00013 0.00000 0.16031 0.16134 1.40616 D18 -0.88127 -0.00013 0.00000 0.16402 0.16424 -0.71703 D19 -2.89204 -0.00009 0.00000 0.17152 0.17206 -2.71998 D20 -2.94442 -0.00065 0.00000 0.04625 0.04723 -2.89719 D21 0.00969 -0.00023 0.00000 -0.00200 -0.00199 0.00769 D22 -1.04461 -0.00075 0.00000 0.00423 0.00439 -1.04022 D23 1.90950 -0.00033 0.00000 -0.04402 -0.04483 1.86467 D24 0.60302 -0.00008 0.00000 -0.06497 -0.06508 0.53794 D25 -2.72606 0.00034 0.00000 -0.11322 -0.11430 -2.84036 D26 3.07139 -0.00060 0.00000 0.06772 0.06882 3.14021 D27 -1.20741 -0.00033 0.00000 0.07825 0.07854 -1.12887 D28 0.93723 -0.00090 0.00000 0.08761 0.08694 1.02418 D29 -1.06405 -0.00010 0.00000 0.06183 0.06261 -1.00144 D30 0.94034 0.00018 0.00000 0.07236 0.07233 1.01267 D31 3.08498 -0.00039 0.00000 0.08172 0.08073 -3.11747 D32 0.94998 -0.00016 0.00000 0.07452 0.07515 1.02514 D33 2.95437 0.00011 0.00000 0.08505 0.08488 3.03925 D34 -1.18417 -0.00046 0.00000 0.09441 0.09328 -1.09089 D35 -0.03627 -0.00088 0.00000 -0.14229 -0.14030 -0.17657 D36 1.74362 0.00007 0.00000 -0.09398 -0.09363 1.64998 D37 -1.84734 -0.00024 0.00000 -0.14853 -0.14686 -1.99420 D38 -1.81835 -0.00050 0.00000 -0.05166 -0.05008 -1.86843 D39 -0.03846 0.00045 0.00000 -0.00334 -0.00341 -0.04187 D40 2.65376 0.00015 0.00000 -0.05790 -0.05663 2.59713 D41 1.76229 -0.00031 0.00000 -0.14662 -0.14629 1.61600 D42 -2.74101 0.00064 0.00000 -0.09830 -0.09963 -2.84063 D43 -0.04878 0.00033 0.00000 -0.15286 -0.15285 -0.20163 Item Value Threshold Converged? Maximum Force 0.010207 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.317484 0.001800 NO RMS Displacement 0.071342 0.001200 NO Predicted change in Energy=-2.511734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322601 -0.830644 -0.482071 2 6 0 -0.017178 -1.153451 -0.357884 3 6 0 -0.871627 1.559453 -0.456464 4 6 0 -1.758085 0.507761 -0.513211 5 1 0 -2.109449 -1.599192 -0.412906 6 1 0 -2.836055 0.679946 -0.361163 7 1 0 -1.228733 2.575774 -0.252550 8 1 0 0.248882 -2.198964 -0.130198 9 6 0 0.027802 1.038208 1.523775 10 1 0 0.661175 1.926500 1.395354 11 1 0 -0.930765 1.212380 2.027634 12 6 0 0.568592 -0.238780 1.430068 13 1 0 1.639676 -0.339579 1.184098 14 1 0 0.151055 -1.071755 2.015060 15 1 0 0.770606 -0.591659 -0.888395 16 1 0 0.141535 1.474963 -0.870938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350466 0.000000 3 C 2.432405 2.845988 0.000000 4 C 1.407815 2.411329 1.376620 0.000000 5 H 1.102079 2.139933 3.392806 2.138403 0.000000 6 H 2.141738 3.362651 2.154435 1.102173 2.392719 7 H 3.415432 3.922509 1.096364 2.150543 4.269861 8 H 2.113214 1.102599 3.935439 3.391308 2.449770 9 C 3.056078 2.888950 2.236518 2.760448 3.908254 10 H 3.880971 3.608338 2.431756 3.392383 4.834942 11 H 3.259770 3.481737 2.508924 2.763483 3.905184 12 C 2.753760 2.092014 2.977730 3.122032 3.524086 13 H 3.433999 2.405257 3.550269 3.891481 4.265324 14 H 2.909546 2.380302 3.752008 3.540034 3.359030 15 H 2.145630 1.103474 2.740579 2.782761 3.088030 16 H 2.758756 2.682718 1.097918 2.161482 3.837597 6 7 8 9 10 6 H 0.000000 7 H 2.487859 0.000000 8 H 4.225908 4.999643 0.000000 9 C 3.447174 2.664267 3.641947 0.000000 10 H 4.107294 2.590154 4.417776 1.098506 0.000000 11 H 3.101606 2.673363 4.205362 1.096841 1.855807 12 C 3.955273 3.739425 2.525661 1.389940 2.167536 13 H 4.843493 4.334860 2.668144 2.147514 2.477339 14 H 4.199728 4.511135 2.425345 2.169907 3.103834 15 H 3.860434 3.799248 1.852158 3.004461 3.401266 16 H 3.123774 1.863283 3.749394 2.436871 2.368542 11 12 13 14 15 11 H 0.000000 12 C 2.170489 0.000000 13 H 3.118862 1.103577 0.000000 14 H 2.527403 1.100182 1.855417 0.000000 15 H 3.827851 2.353849 2.261428 3.007388 0.000000 16 H 3.101692 2.900676 3.124126 3.849006 2.160315 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 -1.071017 0.954475 -0.284611 2 6 0 -0.060676 1.449928 0.462044 3 6 0 -0.740988 -1.312652 0.532588 4 6 0 -1.404099 -0.413308 -0.271493 5 1 0 -1.575394 1.573106 -1.044531 6 1 0 -2.057815 -0.770144 -1.083964 7 1 0 -0.851385 -2.390898 0.367629 8 1 0 0.291231 2.475250 0.260545 9 6 0 1.297934 -0.975872 -0.322625 10 1 0 1.651678 -1.725583 0.398149 11 1 0 0.977687 -1.371359 -1.294269 12 6 0 1.616758 0.367621 -0.163536 13 1 0 2.198896 0.668429 0.724446 14 1 0 1.738614 1.025032 -1.037242 15 1 0 0.118149 1.105302 1.494957 16 1 0 -0.319133 -1.010287 1.500079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821759 3.7471376 2.3995935 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 141.7356004827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997118 -0.005773 0.006233 0.075386 Ang= -8.70 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) = 0.114363079270 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.029552859 0.010229926 -0.003304406 2 6 0.026829837 -0.018660757 -0.011812232 3 6 -0.009008941 -0.008335706 -0.000960804 4 6 0.005251379 0.008835470 0.004478877 5 1 0.000403590 -0.001903638 0.003183741 6 1 -0.000249899 0.001946685 -0.002189583 7 1 0.000462123 0.000881750 -0.001117306 8 1 0.002340996 0.000046848 -0.000461297 9 6 0.009701005 -0.019933574 -0.000138536 10 1 -0.000708504 -0.000628111 -0.002589609 11 1 -0.000271193 -0.000826240 -0.000796620 12 6 -0.001984828 0.025953166 0.013839596 13 1 -0.001711228 -0.000843237 -0.000433248 14 1 -0.002770792 0.000451271 -0.003066129 15 1 0.000386358 0.002130550 0.003939486 16 1 0.000882954 0.000655597 0.001428067 ------------------------------------------------------------------- Cartesian Forces: Max 0.029552859 RMS 0.009035100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029564636 RMS 0.004412095 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 25 26 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 --- -0.08280 -0.00195 0.00160 0.01131 0.01388 Eigenvalues --- 0.01746 0.02001 0.02629 0.02936 0.03251 Eigenvalues --- 0.03429 0.03473 0.03845 0.04325 0.04635 Eigenvalues --- 0.05042 0.05227 0.05460 0.06163 0.06699 Eigenvalues --- 0.06850 0.07810 0.08083 0.09851 0.10872 Eigenvalues --- 0.11608 0.15501 0.18169 0.30855 0.31020 Eigenvalues --- 0.31092 0.31470 0.31940 0.32298 0.32696 Eigenvalues --- 0.34057 0.35389 0.39210 0.40920 0.42962 Eigenvalues --- 0.50043 0.59530 Eigenvectors required to have negative eigenvalues: R9 R5 D40 R14 D6 1 -0.66395 -0.49254 -0.20232 0.16686 -0.16298 D3 D25 D24 A9 D38 1 -0.16048 0.15867 0.14505 0.12411 -0.11786 RFO step: Lambda0=1.011535571D-03 Lambda=-5.39895910D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.05710191 RMS(Int)= 0.00329715 Iteration 2 RMS(Cart)= 0.00360056 RMS(Int)= 0.00097926 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00097917 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55201 0.02956 0.00000 0.01149 0.01193 2.56394 R2 2.66039 0.00187 0.00000 -0.00604 -0.00580 2.65458 R3 2.08263 0.00124 0.00000 0.00048 0.00048 2.08311 R4 2.08361 0.00043 0.00000 -0.00590 -0.00590 2.07771 R5 3.95333 0.00865 0.00000 0.12333 0.12281 4.07614 R6 2.08526 -0.00053 0.00000 -0.00415 -0.00415 2.08112 R7 2.60143 -0.00898 0.00000 0.02791 0.02773 2.62917 R8 2.07183 0.00046 0.00000 0.00138 0.00138 2.07320 R9 4.22641 0.00116 0.00000 -0.20675 -0.20633 4.02007 R10 2.07476 0.00023 0.00000 0.00465 0.00465 2.07942 R11 2.08281 0.00025 0.00000 -0.00454 -0.00454 2.07826 R12 2.07588 -0.00061 0.00000 0.00250 0.00250 2.07837 R13 2.07273 -0.00026 0.00000 0.00604 0.00604 2.07877 R14 2.62661 -0.02025 0.00000 0.00488 0.00456 2.63117 R15 2.08546 -0.00149 0.00000 -0.00827 -0.00827 2.07719 R16 2.07904 -0.00092 0.00000 -0.00280 -0.00280 2.07624 A1 2.12739 -0.00224 0.00000 -0.00851 -0.00934 2.11805 A2 2.11494 -0.00089 0.00000 -0.01828 -0.01877 2.09617 A3 2.03031 0.00296 0.00000 0.01678 0.01567 2.04598 A4 2.07020 0.00257 0.00000 0.02803 0.02766 2.09786 A5 1.81805 -0.00720 0.00000 -0.07288 -0.07244 1.74562 A6 2.12257 0.00060 0.00000 0.00270 -0.00093 2.12164 A7 1.74217 0.00302 0.00000 0.02935 0.03045 1.77261 A8 1.99299 -0.00087 0.00000 0.00879 0.00850 2.00149 A9 1.55919 -0.00059 0.00000 -0.03944 -0.04070 1.51850 A10 2.10147 -0.00173 0.00000 0.00338 0.00236 2.10383 A11 1.68848 0.00090 0.00000 0.02179 0.02082 1.70930 A12 2.11750 0.00232 0.00000 -0.00885 -0.01177 2.10573 A13 1.75418 0.00127 0.00000 0.01801 0.01786 1.77204 A14 2.02876 -0.00052 0.00000 -0.02560 -0.02805 2.00071 A15 1.51597 -0.00221 0.00000 0.06883 0.06972 1.58569 A16 2.12492 0.00088 0.00000 -0.02202 -0.02271 2.10221 A17 2.03533 0.00153 0.00000 0.02193 0.02242 2.05776 A18 2.09990 -0.00230 0.00000 0.00236 0.00248 2.10238 A19 1.51066 -0.00137 0.00000 0.05887 0.05882 1.56948 A20 1.58907 -0.00432 0.00000 0.04770 0.04861 1.63767 A21 1.88693 0.00527 0.00000 0.00816 0.00787 1.89481 A22 2.01439 0.00056 0.00000 -0.01039 -0.01398 2.00041 A23 2.10681 -0.00156 0.00000 0.00417 0.00238 2.10919 A24 2.11401 0.00104 0.00000 -0.03093 -0.03277 2.08123 A25 1.92876 0.00203 0.00000 -0.01510 -0.01667 1.91209 A26 1.61214 -0.00305 0.00000 -0.02392 -0.02273 1.58941 A27 1.58794 -0.00056 0.00000 -0.04439 -0.04433 1.54361 A28 2.06754 0.00087 0.00000 0.03180 0.03109 2.09863 A29 2.10841 -0.00065 0.00000 -0.01068 -0.01217 2.09625 A30 2.00171 0.00047 0.00000 0.01976 0.01815 2.01986 D1 2.92335 -0.00186 0.00000 0.05090 0.05069 2.97404 D2 1.00771 -0.00195 0.00000 0.05064 0.05042 1.05813 D3 -0.70489 0.00331 0.00000 0.14590 0.14601 -0.55888 D4 -0.05703 -0.00085 0.00000 0.12544 0.12452 0.06749 D5 -1.97267 -0.00093 0.00000 0.12518 0.12425 -1.84842 D6 2.59792 0.00432 0.00000 0.22044 0.21984 2.81776 D7 0.03249 -0.00015 0.00000 -0.09033 -0.09095 -0.05846 D8 -2.88069 -0.00038 0.00000 -0.10202 -0.10245 -2.98314 D9 3.02025 -0.00142 0.00000 -0.16440 -0.16568 2.85457 D10 0.10707 -0.00166 0.00000 -0.17610 -0.17718 -0.07011 D11 -0.73240 0.00068 0.00000 -0.03101 -0.03215 -0.76454 D12 -2.85559 0.00057 0.00000 -0.05077 -0.05161 -2.90720 D13 1.42465 0.00025 0.00000 -0.06727 -0.06822 1.35643 D14 -2.87953 -0.00072 0.00000 -0.04687 -0.04719 -2.92671 D15 1.28047 -0.00083 0.00000 -0.06663 -0.06665 1.21382 D16 -0.72248 -0.00115 0.00000 -0.08313 -0.08326 -0.80574 D17 1.40616 0.00007 0.00000 -0.05045 -0.04955 1.35661 D18 -0.71703 -0.00004 0.00000 -0.07021 -0.06901 -0.78604 D19 -2.71998 -0.00036 0.00000 -0.08671 -0.08562 -2.80560 D20 -2.89719 -0.00048 0.00000 -0.05474 -0.05445 -2.95164 D21 0.00769 0.00027 0.00000 -0.04029 -0.04022 -0.03253 D22 -1.04022 0.00111 0.00000 -0.01811 -0.01852 -1.05874 D23 1.86467 0.00186 0.00000 -0.00366 -0.00429 1.86038 D24 0.53794 -0.00066 0.00000 0.07509 0.07436 0.61231 D25 -2.84036 0.00009 0.00000 0.08955 0.08859 -2.75177 D26 3.14021 0.00155 0.00000 0.06868 0.06849 -3.07449 D27 -1.12887 0.00238 0.00000 0.05501 0.05572 -1.07315 D28 1.02418 0.00301 0.00000 0.04284 0.04274 1.06692 D29 -1.00144 0.00033 0.00000 0.08335 0.08259 -0.91885 D30 1.01267 0.00115 0.00000 0.06968 0.06981 1.08249 D31 -3.11747 0.00178 0.00000 0.05751 0.05684 -3.06063 D32 1.02514 -0.00056 0.00000 0.07021 0.06960 1.09474 D33 3.03925 0.00026 0.00000 0.05654 0.05683 3.09608 D34 -1.09089 0.00089 0.00000 0.04437 0.04386 -1.04704 D35 -0.17657 0.00314 0.00000 -0.01004 -0.00966 -0.18623 D36 1.64998 0.00111 0.00000 -0.03317 -0.03340 1.61658 D37 -1.99420 0.00277 0.00000 0.06329 0.06371 -1.93050 D38 -1.86843 0.00210 0.00000 -0.08936 -0.08890 -1.95733 D39 -0.04187 0.00007 0.00000 -0.11249 -0.11264 -0.15452 D40 2.59713 0.00172 0.00000 -0.01603 -0.01554 2.58159 D41 1.61600 0.00185 0.00000 0.04112 0.04076 1.65675 D42 -2.84063 -0.00019 0.00000 0.01799 0.01702 -2.82362 D43 -0.20163 0.00147 0.00000 0.11445 0.11412 -0.08751 Item Value Threshold Converged? Maximum Force 0.029565 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.322566 0.001800 NO RMS Displacement 0.057909 0.001200 NO Predicted change in Energy=-2.996983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329468 -0.843524 -0.458452 2 6 0 -0.012780 -1.168620 -0.419720 3 6 0 -0.822393 1.529437 -0.416788 4 6 0 -1.750924 0.496078 -0.492296 5 1 0 -2.094153 -1.607484 -0.242211 6 1 0 -2.824400 0.701108 -0.369396 7 1 0 -1.151683 2.564767 -0.264240 8 1 0 0.295068 -2.207900 -0.235397 9 6 0 -0.010505 1.055883 1.491647 10 1 0 0.619490 1.956211 1.445424 11 1 0 -0.968226 1.193199 2.015097 12 6 0 0.554856 -0.215023 1.429902 13 1 0 1.620510 -0.335793 1.188984 14 1 0 0.089953 -1.051806 1.969159 15 1 0 0.750041 -0.543060 -0.909203 16 1 0 0.169443 1.427488 -0.882301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356781 0.000000 3 C 2.426892 2.816912 0.000000 4 C 1.404744 2.407828 1.391294 0.000000 5 H 1.102333 2.134531 3.389413 2.146002 0.000000 6 H 2.151427 3.376925 2.167119 1.099769 2.424672 7 H 3.418446 3.906336 1.097093 2.165773 4.277431 8 H 2.133165 1.099476 3.905036 3.400526 2.463518 9 C 3.024945 2.932873 2.127332 2.697864 3.800181 10 H 3.906622 3.693656 2.393533 3.391992 4.786636 11 H 3.224466 3.524117 2.459347 2.717648 3.769214 12 C 2.740725 2.157002 2.889675 3.084985 3.428142 13 H 3.416753 2.439091 3.467761 3.858145 4.179023 14 H 2.819828 2.393938 3.631519 3.441444 3.157412 15 H 2.148909 1.101279 2.647690 2.740154 3.109230 16 H 2.753884 2.643287 1.100379 2.169663 3.839875 6 7 8 9 10 6 H 0.000000 7 H 2.506445 0.000000 8 H 4.267477 4.987211 0.000000 9 C 3.392248 2.581116 3.705177 0.000000 10 H 4.090138 2.535813 4.502247 1.099827 0.000000 11 H 3.061591 2.666502 4.269439 1.100039 1.851366 12 C 3.936514 3.675545 2.610033 1.392353 2.172251 13 H 4.822959 4.267337 2.700082 2.165312 2.514177 14 H 4.127348 4.428243 2.497738 2.163438 3.098850 15 H 3.823084 3.700151 1.852757 2.983140 3.436228 16 H 3.123106 1.849534 3.694633 2.409585 2.429072 11 12 13 14 15 11 H 0.000000 12 C 2.155301 0.000000 13 H 3.117986 1.099202 0.000000 14 H 2.482318 1.098698 1.861169 0.000000 15 H 3.810323 2.370046 2.281022 2.996582 0.000000 16 H 3.121553 2.862284 3.083015 3.779423 2.054477 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 -1.273016 0.644488 -0.315583 2 6 0 -0.481723 1.400841 0.486065 3 6 0 -0.316755 -1.410465 0.551905 4 6 0 -1.229159 -0.758892 -0.271910 5 1 0 -1.800924 1.106336 -1.165963 6 1 0 -1.777696 -1.315250 -1.045902 7 1 0 -0.155837 -2.491790 0.459951 8 1 0 -0.413653 2.487058 0.330033 9 6 0 1.465706 -0.639916 -0.316786 10 1 0 2.064653 -1.271609 0.355409 11 1 0 1.264202 -1.082983 -1.303281 12 6 0 1.462477 0.745690 -0.179909 13 1 0 1.941917 1.217235 0.689590 14 1 0 1.342382 1.386559 -1.064217 15 1 0 -0.187750 1.061473 1.491662 16 1 0 -0.042470 -0.987502 1.530018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3684874 3.8232195 2.4537891 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 142.0979477954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991272 0.006208 -0.001335 -0.131677 Ang= 15.15 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) = 0.113370980487 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.021499068 0.007891875 0.003044222 2 6 0.021689914 -0.009694890 -0.004963543 3 6 -0.013106143 -0.010720502 -0.005671341 4 6 0.010359770 0.011139283 0.004003894 5 1 -0.000824522 -0.001260885 -0.002764991 6 1 -0.000234806 0.001580255 -0.000503034 7 1 -0.001104521 0.000168990 0.000541990 8 1 0.001146611 0.000188367 0.000864183 9 6 0.009350893 -0.016176080 0.004406752 10 1 0.000177860 -0.001047204 -0.003412331 11 1 -0.000267297 0.000086560 -0.001314361 12 6 -0.006172473 0.018231422 0.004525327 13 1 -0.000571925 0.000229928 0.000350479 14 1 -0.000577636 -0.000131978 -0.001402345 15 1 0.000817913 -0.000666268 0.000030665 16 1 0.000815431 0.000181128 0.002264434 ------------------------------------------------------------------- Cartesian Forces: Max 0.021689914 RMS 0.007201458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022302528 RMS 0.003626791 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 18 19 23 24 25 26 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 --- -0.08561 -0.00199 0.00701 0.01216 0.01405 Eigenvalues --- 0.01685 0.02016 0.02633 0.02922 0.03229 Eigenvalues --- 0.03389 0.03499 0.03843 0.04343 0.04642 Eigenvalues --- 0.05085 0.05264 0.05414 0.06149 0.06689 Eigenvalues --- 0.06863 0.07927 0.08146 0.10016 0.10929 Eigenvalues --- 0.11610 0.15547 0.18290 0.30936 0.31024 Eigenvalues --- 0.31473 0.31588 0.31943 0.32299 0.32792 Eigenvalues --- 0.34070 0.35811 0.39613 0.40985 0.44747 Eigenvalues --- 0.51936 0.60522 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D3 D6 1 -0.65249 -0.50760 -0.19731 -0.17831 -0.17806 R14 D25 D24 A9 D42 1 0.17022 0.13509 0.13294 0.12512 0.11383 RFO step: Lambda0=5.018172502D-04 Lambda=-3.29183727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08907752 RMS(Int)= 0.00433839 Iteration 2 RMS(Cart)= 0.00526494 RMS(Int)= 0.00129171 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00129170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56394 0.02230 0.00000 0.03224 0.03209 2.59603 R2 2.65458 0.00058 0.00000 -0.01213 -0.01123 2.64335 R3 2.08311 0.00090 0.00000 -0.00208 -0.00208 2.08103 R4 2.07771 0.00029 0.00000 -0.00134 -0.00134 2.07636 R5 4.07614 0.00318 0.00000 -0.02241 -0.02248 4.05366 R6 2.08112 0.00017 0.00000 -0.00171 -0.00171 2.07941 R7 2.62917 -0.01481 0.00000 -0.00742 -0.00634 2.62282 R8 2.07320 0.00057 0.00000 0.00451 0.00451 2.07772 R9 4.02007 0.00199 0.00000 -0.05599 -0.05654 3.96353 R10 2.07942 -0.00024 0.00000 0.00158 0.00158 2.08100 R11 2.07826 0.00047 0.00000 0.00237 0.00237 2.08064 R12 2.07837 -0.00061 0.00000 0.00265 0.00265 2.08102 R13 2.07877 -0.00038 0.00000 -0.00095 -0.00095 2.07782 R14 2.63117 -0.01637 0.00000 -0.01547 -0.01638 2.61479 R15 2.07719 -0.00066 0.00000 0.00175 0.00175 2.07894 R16 2.07624 -0.00034 0.00000 0.00005 0.00005 2.07629 A1 2.11805 -0.00209 0.00000 -0.00096 -0.00292 2.11513 A2 2.09617 0.00099 0.00000 -0.01001 -0.00966 2.08652 A3 2.04598 0.00114 0.00000 0.02118 0.02156 2.06754 A4 2.09786 0.00200 0.00000 -0.00635 -0.00544 2.09242 A5 1.74562 -0.00487 0.00000 -0.01727 -0.01938 1.72624 A6 2.12164 -0.00035 0.00000 0.00104 0.00049 2.12213 A7 1.77261 0.00201 0.00000 0.00461 0.00578 1.77840 A8 2.00149 -0.00087 0.00000 0.00557 0.00541 2.00690 A9 1.51850 0.00083 0.00000 0.01448 0.01473 1.53323 A10 2.10383 -0.00182 0.00000 -0.01458 -0.01455 2.08929 A11 1.70930 0.00112 0.00000 0.03058 0.02767 1.73697 A12 2.10573 0.00188 0.00000 0.01470 0.01508 2.12081 A13 1.77204 0.00074 0.00000 0.00443 0.00651 1.77854 A14 2.00071 0.00040 0.00000 -0.00718 -0.00735 1.99336 A15 1.58569 -0.00288 0.00000 -0.01798 -0.01794 1.56775 A16 2.10221 0.00154 0.00000 0.01056 0.01018 2.11239 A17 2.05776 0.00060 0.00000 0.00760 0.00751 2.06527 A18 2.10238 -0.00208 0.00000 -0.01368 -0.01359 2.08879 A19 1.56948 -0.00089 0.00000 0.00692 0.01035 1.57983 A20 1.63767 -0.00385 0.00000 -0.04429 -0.04246 1.59521 A21 1.89481 0.00365 0.00000 0.02665 0.02069 1.91550 A22 2.00041 0.00074 0.00000 0.00999 0.00962 2.01003 A23 2.10919 -0.00150 0.00000 -0.02336 -0.02326 2.08593 A24 2.08123 0.00114 0.00000 0.01751 0.01846 2.09969 A25 1.91209 0.00143 0.00000 0.01327 0.00744 1.91952 A26 1.58941 -0.00218 0.00000 -0.03236 -0.03075 1.55866 A27 1.54361 0.00050 0.00000 0.03967 0.04235 1.58595 A28 2.09863 0.00055 0.00000 -0.00901 -0.00805 2.09058 A29 2.09625 -0.00059 0.00000 0.00717 0.00632 2.10256 A30 2.01986 0.00011 0.00000 -0.00649 -0.00636 2.01350 D1 2.97404 -0.00160 0.00000 -0.03936 -0.04025 2.93380 D2 1.05813 -0.00153 0.00000 -0.03070 -0.03216 1.02597 D3 -0.55888 0.00059 0.00000 -0.03740 -0.03771 -0.59659 D4 0.06749 -0.00197 0.00000 -0.09357 -0.09351 -0.02602 D5 -1.84842 -0.00190 0.00000 -0.08491 -0.08543 -1.93385 D6 2.81776 0.00022 0.00000 -0.09161 -0.09097 2.72678 D7 -0.05846 0.00051 0.00000 0.07039 0.07024 0.01178 D8 -2.98314 0.00042 0.00000 0.04912 0.04955 -2.93359 D9 2.85457 0.00087 0.00000 0.11917 0.11894 2.97351 D10 -0.07011 0.00078 0.00000 0.09790 0.09826 0.02815 D11 -0.76454 0.00110 0.00000 -0.13947 -0.13852 -0.90307 D12 -2.90720 0.00109 0.00000 -0.11892 -0.11836 -3.02556 D13 1.35643 0.00093 0.00000 -0.11342 -0.11219 1.24424 D14 -2.92671 0.00002 0.00000 -0.12792 -0.12765 -3.05436 D15 1.21382 0.00001 0.00000 -0.10737 -0.10748 1.10634 D16 -0.80574 -0.00015 0.00000 -0.10187 -0.10131 -0.90705 D17 1.35661 0.00066 0.00000 -0.13669 -0.13651 1.22010 D18 -0.78604 0.00066 0.00000 -0.11614 -0.11635 -0.90239 D19 -2.80560 0.00049 0.00000 -0.11064 -0.11017 -2.91578 D20 -2.95164 0.00046 0.00000 -0.03220 -0.03078 -2.98242 D21 -0.03253 0.00090 0.00000 -0.00763 -0.00714 -0.03966 D22 -1.05874 0.00147 0.00000 -0.01140 -0.00971 -1.06845 D23 1.86038 0.00191 0.00000 0.01317 0.01393 1.87431 D24 0.61231 -0.00087 0.00000 -0.01104 -0.01058 0.60173 D25 -2.75177 -0.00043 0.00000 0.01353 0.01306 -2.73870 D26 -3.07449 0.00086 0.00000 -0.17012 -0.16984 3.03886 D27 -1.07315 0.00142 0.00000 -0.16089 -0.16075 -1.23390 D28 1.06692 0.00205 0.00000 -0.15343 -0.15358 0.91334 D29 -0.91885 -0.00048 0.00000 -0.17399 -0.17365 -1.09250 D30 1.08249 0.00008 0.00000 -0.16477 -0.16456 0.91793 D31 -3.06063 0.00071 0.00000 -0.15731 -0.15739 3.06517 D32 1.09474 -0.00066 0.00000 -0.18505 -0.18468 0.91006 D33 3.09608 -0.00010 0.00000 -0.17582 -0.17559 2.92049 D34 -1.04704 0.00053 0.00000 -0.16836 -0.16842 -1.21546 D35 -0.18623 0.00323 0.00000 0.17926 0.18053 -0.00571 D36 1.61658 0.00173 0.00000 0.14295 0.14292 1.75950 D37 -1.93050 0.00195 0.00000 0.11793 0.11924 -1.81126 D38 -1.95733 0.00257 0.00000 0.16337 0.16486 -1.79247 D39 -0.15452 0.00108 0.00000 0.12706 0.12726 -0.02726 D40 2.58159 0.00129 0.00000 0.10203 0.10357 2.68516 D41 1.65675 0.00146 0.00000 0.15062 0.15058 1.80733 D42 -2.82362 -0.00004 0.00000 0.11431 0.11297 -2.71064 D43 -0.08751 0.00018 0.00000 0.08928 0.08929 0.00178 Item Value Threshold Converged? Maximum Force 0.022303 0.000450 NO RMS Force 0.003627 0.000300 NO Maximum Displacement 0.299329 0.001800 NO RMS Displacement 0.088644 0.001200 NO Predicted change in Energy=-2.241486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313841 -0.856806 -0.482837 2 6 0 0.025644 -1.156285 -0.425299 3 6 0 -0.865274 1.524966 -0.379790 4 6 0 -1.761791 0.468012 -0.453816 5 1 0 -2.055740 -1.664035 -0.379498 6 1 0 -2.836437 0.653004 -0.301594 7 1 0 -1.238247 2.544720 -0.207007 8 1 0 0.348084 -2.192361 -0.252487 9 6 0 0.044615 1.080129 1.456880 10 1 0 0.764313 1.900673 1.310440 11 1 0 -0.868655 1.351597 2.005720 12 6 0 0.492960 -0.228897 1.451678 13 1 0 1.558065 -0.440989 1.276029 14 1 0 -0.059168 -1.009046 1.993635 15 1 0 0.782278 -0.505087 -0.888195 16 1 0 0.118025 1.481365 -0.873650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373760 0.000000 3 C 2.425833 2.825759 0.000000 4 C 1.398801 2.415384 1.387939 0.000000 5 H 1.101232 2.142911 3.403959 2.153498 0.000000 6 H 2.151900 3.388264 2.156830 1.101025 2.446268 7 H 3.413528 3.916951 1.099482 2.155859 4.290881 8 H 2.144473 1.098765 3.912411 3.401425 2.464474 9 C 3.059350 2.923099 2.097411 2.699732 3.913338 10 H 3.890791 3.592132 2.377727 3.397988 4.849302 11 H 3.356806 3.605426 2.391804 2.761835 4.023986 12 C 2.720504 2.145105 2.876649 3.033231 3.450898 13 H 3.393280 2.398849 3.532604 3.852284 4.158870 14 H 2.780340 2.424895 3.564291 3.327258 3.169711 15 H 2.163732 1.100376 2.663460 2.758241 3.107456 16 H 2.769480 2.677079 1.101215 2.176431 3.855254 6 7 8 9 10 6 H 0.000000 7 H 2.478254 0.000000 8 H 4.270795 4.995843 0.000000 9 C 3.402224 2.561109 3.704487 0.000000 10 H 4.137721 2.593779 4.401012 1.101227 0.000000 11 H 3.111895 2.540925 4.374881 1.099537 1.857817 12 C 3.864789 3.666233 2.603912 1.383687 2.151429 13 H 4.795556 4.351231 2.620633 2.153379 2.472773 14 H 3.967834 4.343076 2.571216 2.159521 3.100216 15 H 3.844525 3.721271 1.854600 2.925138 3.259140 16 H 3.121261 1.847866 3.732966 2.365957 2.315979 11 12 13 14 15 11 H 0.000000 12 C 2.158452 0.000000 13 H 3.103995 1.100130 0.000000 14 H 2.495606 1.098725 1.858249 0.000000 15 H 3.814131 2.373814 2.299961 3.044167 0.000000 16 H 3.046498 2.910795 3.223397 3.801956 2.094621 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 -1.365375 0.473630 -0.285409 2 6 0 -0.643906 1.330182 0.510215 3 6 0 -0.119251 -1.446433 0.517835 4 6 0 -1.106101 -0.900919 -0.291435 5 1 0 -2.039609 0.883884 -1.053402 6 1 0 -1.565268 -1.515796 -1.080958 7 1 0 0.170308 -2.499307 0.389492 8 1 0 -0.724549 2.415651 0.360084 9 6 0 1.553838 -0.440995 -0.249630 10 1 0 2.189400 -0.877780 0.536487 11 1 0 1.504638 -1.017033 -1.184906 12 6 0 1.317704 0.922379 -0.256115 13 1 0 1.744276 1.554599 0.536740 14 1 0 1.077457 1.441723 -1.194069 15 1 0 -0.275356 1.024071 1.500818 16 1 0 0.097254 -1.037078 1.516949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792411 3.8530382 2.4562328 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 142.1993316609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997707 0.002577 -0.002919 -0.067565 Ang= 7.76 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) = 0.111890823342 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 -0.006692627 0.003071576 0.000566883 2 6 0.007171603 -0.002037331 0.000511210 3 6 -0.005477274 -0.003804942 -0.002069424 4 6 0.004706097 0.004486552 0.000626589 5 1 -0.000925992 -0.000194180 0.000229667 6 1 -0.000236255 0.000428372 -0.001056746 7 1 -0.000107823 -0.000304070 0.000783546 8 1 0.000713127 -0.000020856 -0.000150662 9 6 0.001554600 -0.001770427 0.000500777 10 1 -0.000324951 0.000079508 -0.000013791 11 1 -0.000066381 -0.000409533 0.000297883 12 6 0.000456537 0.001733152 0.000176132 13 1 -0.000069001 -0.000244512 0.000292306 14 1 -0.000513108 0.000021148 -0.000676154 15 1 0.000266527 -0.000141305 0.000027910 16 1 -0.000455079 -0.000893151 -0.000046126 ------------------------------------------------------------------- Cartesian Forces: Max 0.007171603 RMS 0.002125061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007542604 RMS 0.001183739 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 19 20 22 23 24 31 32 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 --- -0.08692 0.00098 0.00986 0.01287 0.01350 Eigenvalues --- 0.01729 0.02029 0.02646 0.02943 0.03198 Eigenvalues --- 0.03403 0.03516 0.03820 0.04324 0.04646 Eigenvalues --- 0.05095 0.05296 0.05449 0.06169 0.06681 Eigenvalues --- 0.06875 0.07897 0.08125 0.10112 0.11100 Eigenvalues --- 0.11573 0.15553 0.18472 0.30939 0.31025 Eigenvalues --- 0.31480 0.31713 0.31971 0.32298 0.32830 Eigenvalues --- 0.34071 0.36176 0.39684 0.41017 0.45810 Eigenvalues --- 0.52887 0.60729 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D6 D3 1 0.64447 0.51670 0.18934 0.18927 0.18230 R14 D25 A9 D24 D42 1 -0.16620 -0.14011 -0.13396 -0.12861 -0.12145 RFO step: Lambda0=1.611218619D-05 Lambda=-5.12937721D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527861 RMS(Int)= 0.00015176 Iteration 2 RMS(Cart)= 0.00015756 RMS(Int)= 0.00004343 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59603 0.00754 0.00000 0.01813 0.01817 2.61420 R2 2.64335 -0.00047 0.00000 -0.00510 -0.00506 2.63829 R3 2.08103 0.00079 0.00000 0.00110 0.00110 2.08212 R4 2.07636 0.00021 0.00000 0.00043 0.00043 2.07680 R5 4.05366 -0.00061 0.00000 -0.05027 -0.05029 4.00337 R6 2.07941 0.00009 0.00000 0.00077 0.00077 2.08018 R7 2.62282 -0.00660 0.00000 -0.01217 -0.01216 2.61066 R8 2.07772 -0.00012 0.00000 -0.00093 -0.00093 2.07679 R9 3.96353 0.00167 0.00000 0.03561 0.03560 3.99914 R10 2.08100 -0.00035 0.00000 -0.00082 -0.00082 2.08018 R11 2.08064 0.00016 0.00000 0.00132 0.00132 2.08195 R12 2.08102 -0.00015 0.00000 -0.00167 -0.00167 2.07934 R13 2.07782 0.00010 0.00000 0.00066 0.00066 2.07848 R14 2.61479 -0.00149 0.00000 -0.00225 -0.00229 2.61250 R15 2.07894 -0.00007 0.00000 0.00041 0.00041 2.07935 R16 2.07629 -0.00009 0.00000 0.00201 0.00201 2.07830 A1 2.11513 -0.00035 0.00000 -0.00029 -0.00028 2.11486 A2 2.08652 0.00074 0.00000 0.00150 0.00150 2.08801 A3 2.06754 -0.00037 0.00000 -0.00048 -0.00049 2.06705 A4 2.09242 0.00093 0.00000 0.00150 0.00146 2.09388 A5 1.72624 -0.00107 0.00000 0.00964 0.00969 1.73592 A6 2.12213 -0.00040 0.00000 -0.00587 -0.00610 2.11603 A7 1.77840 0.00019 0.00000 -0.00549 -0.00551 1.77289 A8 2.00690 -0.00040 0.00000 -0.00432 -0.00436 2.00254 A9 1.53323 0.00048 0.00000 0.01846 0.01850 1.55173 A10 2.08929 -0.00054 0.00000 0.00478 0.00475 2.09404 A11 1.73697 0.00072 0.00000 -0.00260 -0.00261 1.73436 A12 2.12081 0.00005 0.00000 -0.00360 -0.00373 2.11708 A13 1.77854 -0.00016 0.00000 -0.00576 -0.00578 1.77276 A14 1.99336 0.00053 0.00000 0.00848 0.00837 2.00173 A15 1.56775 -0.00067 0.00000 -0.01521 -0.01522 1.55254 A16 2.11239 0.00068 0.00000 0.00167 0.00161 2.11400 A17 2.06527 -0.00008 0.00000 0.00180 0.00177 2.06703 A18 2.08879 -0.00058 0.00000 -0.00035 -0.00040 2.08839 A19 1.57983 0.00037 0.00000 -0.00554 -0.00553 1.57430 A20 1.59521 -0.00074 0.00000 -0.00437 -0.00434 1.59087 A21 1.91550 0.00056 0.00000 0.00233 0.00227 1.91777 A22 2.01003 0.00009 0.00000 0.00149 0.00147 2.01149 A23 2.08593 -0.00026 0.00000 0.00820 0.00823 2.09416 A24 2.09969 0.00009 0.00000 -0.00638 -0.00641 2.09328 A25 1.91952 -0.00006 0.00000 0.00015 0.00006 1.91958 A26 1.55866 -0.00053 0.00000 0.01762 0.01762 1.57628 A27 1.58595 0.00032 0.00000 -0.00279 -0.00278 1.58317 A28 2.09058 0.00065 0.00000 0.00349 0.00343 2.09401 A29 2.10256 -0.00053 0.00000 -0.00821 -0.00823 2.09433 A30 2.01350 -0.00001 0.00000 -0.00124 -0.00127 2.01223 D1 2.93380 -0.00001 0.00000 0.01565 0.01567 2.94946 D2 1.02597 0.00013 0.00000 0.01535 0.01534 1.04131 D3 -0.59659 0.00030 0.00000 -0.01151 -0.01146 -0.60805 D4 -0.02602 -0.00004 0.00000 0.01096 0.01095 -0.01507 D5 -1.93385 0.00010 0.00000 0.01065 0.01062 -1.92322 D6 2.72678 0.00027 0.00000 -0.01621 -0.01618 2.71061 D7 0.01178 -0.00012 0.00000 -0.01459 -0.01460 -0.00282 D8 -2.93359 -0.00016 0.00000 -0.03264 -0.03268 -2.96626 D9 2.97351 0.00002 0.00000 -0.00975 -0.00973 2.96378 D10 0.02815 -0.00002 0.00000 -0.02779 -0.02781 0.00034 D11 -0.90307 0.00093 0.00000 0.01034 0.01032 -0.89275 D12 -3.02556 0.00046 0.00000 -0.00087 -0.00093 -3.02649 D13 1.24424 0.00047 0.00000 0.00016 0.00010 1.24435 D14 -3.05436 0.00025 0.00000 0.00710 0.00713 -3.04723 D15 1.10634 -0.00022 0.00000 -0.00411 -0.00413 1.10221 D16 -0.90705 -0.00021 0.00000 -0.00308 -0.00309 -0.91014 D17 1.22010 0.00055 0.00000 0.00786 0.00795 1.22805 D18 -0.90239 0.00007 0.00000 -0.00334 -0.00330 -0.90569 D19 -2.91578 0.00009 0.00000 -0.00232 -0.00226 -2.91804 D20 -2.98242 0.00059 0.00000 0.03170 0.03170 -2.95072 D21 -0.03966 0.00069 0.00000 0.05023 0.05024 0.01057 D22 -1.06845 0.00067 0.00000 0.02481 0.02475 -1.04370 D23 1.87431 0.00077 0.00000 0.04333 0.04329 1.91759 D24 0.60173 0.00034 0.00000 0.00416 0.00414 0.60587 D25 -2.73870 0.00044 0.00000 0.02269 0.02268 -2.71603 D26 3.03886 0.00052 0.00000 0.01053 0.01051 3.04937 D27 -1.23390 0.00060 0.00000 0.01176 0.01175 -1.22215 D28 0.91334 0.00051 0.00000 0.00344 0.00341 0.91674 D29 -1.09250 0.00015 0.00000 0.01278 0.01275 -1.07975 D30 0.91793 0.00023 0.00000 0.01400 0.01399 0.93192 D31 3.06517 0.00014 0.00000 0.00569 0.00564 3.07081 D32 0.91006 0.00053 0.00000 0.01743 0.01742 0.92749 D33 2.92049 0.00061 0.00000 0.01866 0.01866 2.93916 D34 -1.21546 0.00052 0.00000 0.01034 0.01032 -1.20514 D35 -0.00571 0.00112 0.00000 -0.00767 -0.00769 -0.01339 D36 1.75950 0.00073 0.00000 0.01614 0.01613 1.77564 D37 -1.81126 0.00102 0.00000 -0.00001 0.00000 -1.81126 D38 -1.79247 0.00042 0.00000 -0.00631 -0.00632 -1.79879 D39 -0.02726 0.00003 0.00000 0.01750 0.01749 -0.00976 D40 2.68516 0.00032 0.00000 0.00135 0.00136 2.68653 D41 1.80733 0.00061 0.00000 -0.01488 -0.01490 1.79243 D42 -2.71064 0.00023 0.00000 0.00893 0.00891 -2.70173 D43 0.00178 0.00052 0.00000 -0.00722 -0.00722 -0.00544 Item Value Threshold Converged? Maximum Force 0.007543 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.079596 0.001800 NO RMS Displacement 0.015256 0.001200 NO Predicted change in Energy=-2.530340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319281 -0.847608 -0.470384 2 6 0 0.029587 -1.148354 -0.408508 3 6 0 -0.875578 1.528955 -0.388805 4 6 0 -1.765870 0.475138 -0.462270 5 1 0 -2.062741 -1.653015 -0.358245 6 1 0 -2.844829 0.663782 -0.343715 7 1 0 -1.244305 2.547431 -0.202980 8 1 0 0.353757 -2.183861 -0.234080 9 6 0 0.050795 1.069380 1.457583 10 1 0 0.758500 1.899538 1.313562 11 1 0 -0.867006 1.325249 2.007056 12 6 0 0.505146 -0.236224 1.443484 13 1 0 1.572909 -0.445040 1.279050 14 1 0 -0.048237 -1.016859 1.985622 15 1 0 0.780529 -0.506121 -0.893638 16 1 0 0.111453 1.478570 -0.873523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383373 0.000000 3 C 2.419004 2.826251 0.000000 4 C 1.396125 2.421216 1.381502 0.000000 5 H 1.101812 2.152915 3.396355 2.151276 0.000000 6 H 2.151196 3.398574 2.151397 1.101723 2.445286 7 H 3.406379 3.914571 1.098992 2.152594 4.282253 8 H 2.154174 1.098993 3.914103 3.408103 2.477231 9 C 3.044505 2.898464 2.116253 2.709102 3.895601 10 H 3.878976 3.575820 2.388639 3.399256 4.834768 11 H 3.326194 3.571770 2.404520 2.761922 3.986789 12 C 2.713893 2.118493 2.894743 3.048844 3.442030 13 H 3.404019 2.392561 3.559984 3.876386 4.166280 14 H 2.770589 2.399001 3.578207 3.341930 3.155413 15 H 2.169091 1.100785 2.671906 2.762806 3.112265 16 H 2.760548 2.669021 1.100781 2.168029 3.847006 6 7 8 9 10 6 H 0.000000 7 H 2.475806 0.000000 8 H 4.283928 4.993985 0.000000 9 C 3.434214 2.572816 3.679278 0.000000 10 H 4.154232 2.594396 4.385563 1.100341 0.000000 11 H 3.142522 2.553495 4.338986 1.099886 1.858229 12 C 3.902105 3.676976 2.574962 1.382475 2.154658 13 H 4.835211 4.368980 2.607565 2.154570 2.482237 14 H 4.008901 4.350255 2.539797 2.154304 3.099655 15 H 3.848936 3.728423 1.852555 2.922833 3.264876 16 H 3.111942 1.852072 3.725721 2.367524 2.319315 11 12 13 14 15 11 H 0.000000 12 C 2.153743 0.000000 13 H 3.101145 1.100346 0.000000 14 H 2.481192 1.099789 1.858584 0.000000 15 H 3.805563 2.368717 2.313476 3.039381 0.000000 16 H 3.046083 2.909302 3.235692 3.798339 2.094533 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 -1.255992 0.696590 -0.288299 2 6 0 -0.383523 1.415213 0.509259 3 6 0 -0.381602 -1.411032 0.514791 4 6 0 -1.255796 -0.699529 -0.284019 5 1 0 -1.845453 1.218755 -1.058927 6 1 0 -1.844804 -1.226520 -1.051575 7 1 0 -0.269403 -2.495420 0.375878 8 1 0 -0.271150 2.498547 0.362472 9 6 0 1.453159 -0.692121 -0.256794 10 1 0 2.001532 -1.248981 0.517767 11 1 0 1.294177 -1.234237 -1.200501 12 6 0 1.457588 0.690316 -0.247609 13 1 0 2.001908 1.233159 0.539664 14 1 0 1.307347 1.246867 -1.184207 15 1 0 -0.091899 1.052863 1.506948 16 1 0 -0.085257 -1.041659 1.508502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818375 3.8587184 2.4555891 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 142.2179548780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996155 -0.001365 -0.001269 0.087583 Ang= -10.05 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) = 0.111659952014 A.U. after 13 cycles NFock= 12 Conv=0.72D-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 0.001191355 -0.001134526 -0.000136574 2 6 -0.000705561 0.000389984 0.000613390 3 6 0.000975875 0.001196103 0.000758582 4 6 -0.000735877 -0.000290076 0.000034872 5 1 0.000062775 -0.000050667 0.000048218 6 1 -0.000124742 0.000042834 -0.000046767 7 1 -0.000033200 0.000020456 -0.000062154 8 1 -0.000074847 0.000070314 -0.000080739 9 6 -0.000659524 0.001357576 -0.000351671 10 1 -0.000017023 -0.000002254 -0.000029245 11 1 0.000088869 0.000054924 -0.000044636 12 6 0.000145304 -0.001638007 -0.000679811 13 1 -0.000050206 -0.000004222 0.000125485 14 1 0.000079497 0.000036899 0.000042794 15 1 -0.000109180 -0.000008073 -0.000038791 16 1 -0.000033516 -0.000041264 -0.000152952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001638007 RMS 0.000521157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416471 RMS 0.000269986 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 19 20 22 23 24 27 31 32 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 --- -0.09291 0.00147 0.00699 0.01139 0.01323 Eigenvalues --- 0.01717 0.01915 0.02594 0.02954 0.03219 Eigenvalues --- 0.03339 0.03518 0.03917 0.04349 0.04612 Eigenvalues --- 0.05082 0.05199 0.05439 0.06176 0.06671 Eigenvalues --- 0.06877 0.07865 0.08261 0.10164 0.11055 Eigenvalues --- 0.11633 0.15538 0.18523 0.30940 0.31027 Eigenvalues --- 0.31487 0.31732 0.31989 0.32301 0.32840 Eigenvalues --- 0.34072 0.36593 0.39755 0.41121 0.46384 Eigenvalues --- 0.54685 0.60938 Eigenvectors required to have negative eigenvalues: R9 R5 D6 D3 R14 1 -0.59515 -0.55465 -0.20642 -0.20635 0.16210 D42 D40 A9 D24 D25 1 0.16204 -0.16003 0.14805 0.13643 0.11092 RFO step: Lambda0=7.928151669D-06 Lambda=-3.13253611D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00929309 RMS(Int)= 0.00004549 Iteration 2 RMS(Cart)= 0.00005560 RMS(Int)= 0.00001456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61420 -0.00095 0.00000 -0.00188 -0.00189 2.61231 R2 2.63829 0.00097 0.00000 0.00457 0.00458 2.64287 R3 2.08212 0.00000 0.00000 -0.00001 -0.00001 2.08211 R4 2.07680 -0.00010 0.00000 -0.00038 -0.00038 2.07641 R5 4.00337 -0.00051 0.00000 -0.00494 -0.00495 3.99842 R6 2.08018 -0.00006 0.00000 -0.00002 -0.00002 2.08016 R7 2.61066 0.00122 0.00000 0.00442 0.00443 2.61509 R8 2.07679 0.00002 0.00000 -0.00068 -0.00068 2.07612 R9 3.99914 -0.00056 0.00000 0.01048 0.01048 4.00962 R10 2.08018 0.00004 0.00000 -0.00033 -0.00033 2.07984 R11 2.08195 0.00012 0.00000 0.00046 0.00046 2.08241 R12 2.07934 -0.00001 0.00000 -0.00081 -0.00081 2.07853 R13 2.07848 -0.00008 0.00000 -0.00090 -0.00090 2.07759 R14 2.61250 0.00142 0.00000 0.00201 0.00200 2.61450 R15 2.07935 -0.00007 0.00000 -0.00049 -0.00049 2.07886 R16 2.07830 -0.00005 0.00000 -0.00020 -0.00020 2.07810 A1 2.11486 0.00011 0.00000 -0.00105 -0.00107 2.11378 A2 2.08801 -0.00014 0.00000 0.00135 0.00135 2.08937 A3 2.06705 0.00002 0.00000 -0.00093 -0.00093 2.06612 A4 2.09388 -0.00010 0.00000 0.00139 0.00140 2.09528 A5 1.73592 0.00007 0.00000 -0.00251 -0.00254 1.73338 A6 2.11603 0.00003 0.00000 -0.00044 -0.00044 2.11559 A7 1.77289 0.00004 0.00000 0.00044 0.00046 1.77335 A8 2.00254 0.00004 0.00000 -0.00060 -0.00061 2.00193 A9 1.55173 0.00000 0.00000 0.00121 0.00122 1.55295 A10 2.09404 0.00016 0.00000 0.00135 0.00135 2.09539 A11 1.73436 -0.00029 0.00000 -0.00273 -0.00275 1.73162 A12 2.11708 -0.00017 0.00000 -0.00332 -0.00332 2.11376 A13 1.77276 0.00014 0.00000 0.00141 0.00142 1.77418 A14 2.00173 0.00000 0.00000 0.00329 0.00329 2.00502 A15 1.55254 0.00020 0.00000 -0.00210 -0.00211 1.55042 A16 2.11400 0.00002 0.00000 0.00115 0.00114 2.11514 A17 2.06703 0.00001 0.00000 0.00108 0.00107 2.06810 A18 2.08839 -0.00003 0.00000 -0.00141 -0.00141 2.08697 A19 1.57430 -0.00010 0.00000 -0.00264 -0.00261 1.57169 A20 1.59087 0.00007 0.00000 -0.00750 -0.00747 1.58340 A21 1.91777 0.00001 0.00000 0.00248 0.00242 1.92020 A22 2.01149 -0.00003 0.00000 0.00167 0.00165 2.01314 A23 2.09416 0.00009 0.00000 0.00118 0.00118 2.09534 A24 2.09328 -0.00005 0.00000 0.00040 0.00041 2.09369 A25 1.91958 0.00008 0.00000 -0.00173 -0.00180 1.91778 A26 1.57628 0.00009 0.00000 -0.00170 -0.00168 1.57460 A27 1.58317 -0.00009 0.00000 0.00545 0.00549 1.58866 A28 2.09401 -0.00008 0.00000 0.00031 0.00032 2.09433 A29 2.09433 0.00006 0.00000 -0.00232 -0.00231 2.09201 A30 2.01223 -0.00002 0.00000 0.00133 0.00132 2.01355 D1 2.94946 0.00003 0.00000 0.00581 0.00580 2.95526 D2 1.04131 -0.00002 0.00000 0.00644 0.00641 1.04772 D3 -0.60805 -0.00007 0.00000 0.00665 0.00664 -0.60140 D4 -0.01507 0.00006 0.00000 0.01011 0.01011 -0.00496 D5 -1.92322 0.00000 0.00000 0.01073 0.01072 -1.91250 D6 2.71061 -0.00005 0.00000 0.01094 0.01095 2.72156 D7 -0.00282 0.00003 0.00000 0.00186 0.00186 -0.00096 D8 -2.96626 0.00000 0.00000 -0.00321 -0.00321 -2.96947 D9 2.96378 -0.00001 0.00000 -0.00216 -0.00216 2.96162 D10 0.00034 -0.00005 0.00000 -0.00723 -0.00723 -0.00689 D11 -0.89275 -0.00012 0.00000 -0.01883 -0.01882 -0.91156 D12 -3.02649 -0.00009 0.00000 -0.01802 -0.01802 -3.04451 D13 1.24435 -0.00007 0.00000 -0.01939 -0.01938 1.22497 D14 -3.04723 -0.00004 0.00000 -0.01957 -0.01957 -3.06680 D15 1.10221 -0.00001 0.00000 -0.01877 -0.01877 1.08344 D16 -0.91014 0.00001 0.00000 -0.02014 -0.02013 -0.93027 D17 1.22805 -0.00009 0.00000 -0.01925 -0.01925 1.20880 D18 -0.90569 -0.00006 0.00000 -0.01845 -0.01845 -0.92414 D19 -2.91804 -0.00003 0.00000 -0.01981 -0.01981 -2.93785 D20 -2.95072 -0.00004 0.00000 0.00254 0.00255 -2.94817 D21 0.01057 -0.00001 0.00000 0.00793 0.00793 0.01850 D22 -1.04370 -0.00001 0.00000 0.00293 0.00294 -1.04076 D23 1.91759 0.00003 0.00000 0.00832 0.00832 1.92591 D24 0.60587 0.00001 0.00000 -0.00198 -0.00197 0.60390 D25 -2.71603 0.00005 0.00000 0.00341 0.00341 -2.71262 D26 3.04937 -0.00014 0.00000 -0.01531 -0.01531 3.03406 D27 -1.22215 -0.00017 0.00000 -0.01380 -0.01379 -1.23594 D28 0.91674 -0.00019 0.00000 -0.01604 -0.01603 0.90071 D29 -1.07975 -0.00003 0.00000 -0.01435 -0.01436 -1.09411 D30 0.93192 -0.00006 0.00000 -0.01285 -0.01284 0.91908 D31 3.07081 -0.00008 0.00000 -0.01508 -0.01508 3.05572 D32 0.92749 0.00002 0.00000 -0.01134 -0.01134 0.91614 D33 2.93916 0.00000 0.00000 -0.00983 -0.00982 2.92933 D34 -1.20514 -0.00003 0.00000 -0.01207 -0.01207 -1.21721 D35 -0.01339 -0.00015 0.00000 0.01842 0.01843 0.00504 D36 1.77564 -0.00002 0.00000 0.01528 0.01528 1.79091 D37 -1.81126 -0.00013 0.00000 0.01389 0.01390 -1.79736 D38 -1.79879 -0.00007 0.00000 0.01949 0.01950 -1.77929 D39 -0.00976 0.00006 0.00000 0.01635 0.01635 0.00658 D40 2.68653 -0.00005 0.00000 0.01495 0.01497 2.70150 D41 1.79243 -0.00008 0.00000 0.01086 0.01086 1.80328 D42 -2.70173 0.00004 0.00000 0.00772 0.00770 -2.69403 D43 -0.00544 -0.00006 0.00000 0.00632 0.00633 0.00089 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.034971 0.001800 NO RMS Displacement 0.009293 0.001200 NO Predicted change in Energy=-1.181417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315619 -0.850103 -0.469508 2 6 0 0.033700 -1.144595 -0.409744 3 6 0 -0.880305 1.533091 -0.389761 4 6 0 -1.767502 0.473397 -0.460199 5 1 0 -2.056436 -1.657265 -0.352643 6 1 0 -2.847325 0.659405 -0.343086 7 1 0 -1.251339 2.549755 -0.200749 8 1 0 0.364226 -2.178929 -0.241677 9 6 0 0.057416 1.069003 1.456137 10 1 0 0.770709 1.891926 1.301812 11 1 0 -0.857637 1.335879 2.004007 12 6 0 0.499368 -0.242008 1.446437 13 1 0 1.565948 -0.461702 1.290463 14 1 0 -0.066743 -1.014707 1.986581 15 1 0 0.781173 -0.495197 -0.890646 16 1 0 0.105196 1.483011 -0.877217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382374 0.000000 3 C 2.423938 2.829454 0.000000 4 C 1.398549 2.421730 1.383847 0.000000 5 H 1.101806 2.152849 3.400446 2.152852 0.000000 6 H 2.154233 3.399877 2.152829 1.101967 2.447970 7 H 3.411071 3.917044 1.098635 2.155227 4.286056 8 H 2.153964 1.098790 3.917892 3.409816 2.478719 9 C 3.045702 2.895184 2.121800 2.712455 3.895201 10 H 3.874153 3.562733 2.390822 3.399915 4.829775 11 H 3.332648 3.573993 2.401985 2.764786 3.993724 12 C 2.708284 2.115873 2.902774 3.047255 3.431002 13 H 3.398791 2.388479 3.575823 3.879577 4.153412 14 H 2.760283 2.401944 3.577731 3.330731 3.137472 15 H 2.167915 1.100773 2.669335 2.760291 3.113178 16 H 2.761949 2.669824 1.100606 2.168000 3.848268 6 7 8 9 10 6 H 0.000000 7 H 2.478075 0.000000 8 H 4.287246 4.997217 0.000000 9 C 3.441292 2.578902 3.677738 0.000000 10 H 4.161125 2.603672 4.372578 1.099912 0.000000 11 H 3.150447 2.547439 4.346253 1.099412 1.858434 12 C 3.900677 3.684038 2.572869 1.383533 2.155972 13 H 4.837596 4.385168 2.596239 2.155499 2.484371 14 H 3.995202 4.346616 2.550741 2.153749 3.101411 15 H 3.846937 3.725426 1.852015 2.911689 3.241193 16 H 3.111431 1.853574 3.725696 2.370279 2.314797 11 12 13 14 15 11 H 0.000000 12 C 2.154547 0.000000 13 H 3.100678 1.100085 0.000000 14 H 2.480136 1.099682 1.859052 0.000000 15 H 3.797045 2.367588 2.318239 3.044222 0.000000 16 H 3.041405 2.920690 3.257997 3.803880 2.090558 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 -1.239296 0.725186 -0.286749 2 6 0 -0.352831 1.419520 0.515149 3 6 0 -0.413463 -1.409282 0.511699 4 6 0 -1.269750 -0.673030 -0.288137 5 1 0 -1.812993 1.262279 -1.059005 6 1 0 -1.871060 -1.185001 -1.056670 7 1 0 -0.322689 -2.494624 0.367511 8 1 0 -0.218669 2.501498 0.378533 9 6 0 1.442070 -0.718881 -0.251440 10 1 0 1.973700 -1.278634 0.532047 11 1 0 1.275506 -1.266316 -1.190204 12 6 0 1.468102 0.664405 -0.253565 13 1 0 2.025989 1.205178 0.525226 14 1 0 1.321149 1.213395 -1.195008 15 1 0 -0.066849 1.042382 1.508971 16 1 0 -0.113088 -1.047664 1.506857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3721044 3.8594455 2.4545745 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 142.1894471509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.000830 0.000184 0.010055 Ang= -1.16 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) = 0.111666978914 A.U. after 12 cycles NFock= 11 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 -0.000166625 0.001629782 0.000103408 2 6 -0.000333142 0.000174508 0.000211036 3 6 -0.001112741 -0.002411220 0.000273307 4 6 0.001506140 0.000533866 -0.000123208 5 1 0.000084695 0.000027127 -0.000177392 6 1 0.000220088 -0.000183714 0.000166128 7 1 -0.000057488 -0.000036397 -0.000098949 8 1 -0.000090783 -0.000086671 0.000037911 9 6 -0.000074734 -0.000343113 -0.000458803 10 1 0.000151908 0.000047807 0.000136680 11 1 -0.000051194 0.000096058 0.000112235 12 6 -0.000335744 0.000528751 -0.000136349 13 1 0.000059699 -0.000030325 0.000037756 14 1 0.000157731 -0.000104862 0.000047951 15 1 0.000001897 -0.000028660 -0.000143334 16 1 0.000040292 0.000187062 0.000011624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002411220 RMS 0.000533704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178452 RMS 0.000319506 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 19 20 22 23 24 27 31 32 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 --- -0.09106 -0.00497 0.00952 0.01134 0.01264 Eigenvalues --- 0.01612 0.01898 0.02556 0.02943 0.03215 Eigenvalues --- 0.03324 0.03511 0.03930 0.04353 0.04601 Eigenvalues --- 0.05086 0.05162 0.05507 0.06174 0.06670 Eigenvalues --- 0.06887 0.07874 0.08282 0.10186 0.11098 Eigenvalues --- 0.11621 0.15524 0.18575 0.30941 0.31027 Eigenvalues --- 0.31486 0.31742 0.32011 0.32301 0.32841 Eigenvalues --- 0.34075 0.36710 0.39766 0.41112 0.46946 Eigenvalues --- 0.54928 0.61339 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 D42 1 -0.59699 -0.55492 -0.20229 -0.19329 0.17340 R14 D40 A9 D24 R2 1 0.15960 -0.15401 0.14877 0.13802 -0.10812 RFO step: Lambda0=4.645195377D-07 Lambda=-4.98343573D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08408274 RMS(Int)= 0.00371288 Iteration 2 RMS(Cart)= 0.00460631 RMS(Int)= 0.00122049 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00122049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61231 -0.00044 0.00000 -0.01275 -0.01174 2.60057 R2 2.64287 -0.00162 0.00000 -0.02493 -0.02404 2.61883 R3 2.08211 -0.00010 0.00000 0.00233 0.00233 2.08445 R4 2.07641 0.00006 0.00000 0.00158 0.00158 2.07799 R5 3.99842 -0.00014 0.00000 -0.00017 -0.00039 3.99803 R6 2.08016 0.00005 0.00000 0.00237 0.00237 2.08253 R7 2.61509 -0.00218 0.00000 -0.06283 -0.06292 2.55218 R8 2.07612 -0.00003 0.00000 0.00397 0.00397 2.08009 R9 4.00962 -0.00028 0.00000 0.04630 0.04585 4.05548 R10 2.07984 0.00002 0.00000 0.00136 0.00136 2.08120 R11 2.08241 -0.00023 0.00000 0.00016 0.00016 2.08257 R12 2.07853 0.00012 0.00000 0.00393 0.00393 2.08246 R13 2.07759 0.00012 0.00000 0.00319 0.00319 2.08078 R14 2.61450 -0.00057 0.00000 -0.02304 -0.02383 2.59067 R15 2.07886 0.00006 0.00000 0.00254 0.00254 2.08140 R16 2.07810 0.00002 0.00000 0.00080 0.00080 2.07890 A1 2.11378 0.00006 0.00000 0.00876 0.00883 2.12262 A2 2.08937 -0.00007 0.00000 -0.00644 -0.00651 2.08285 A3 2.06612 0.00002 0.00000 0.00023 0.00000 2.06612 A4 2.09528 0.00005 0.00000 0.00077 0.00088 2.09616 A5 1.73338 0.00003 0.00000 -0.01431 -0.01642 1.71696 A6 2.11559 -0.00013 0.00000 -0.00911 -0.00879 2.10680 A7 1.77335 -0.00004 0.00000 0.00557 0.00717 1.78052 A8 2.00193 0.00003 0.00000 0.00651 0.00632 2.00825 A9 1.55295 0.00011 0.00000 0.01426 0.01416 1.56710 A10 2.09539 -0.00015 0.00000 -0.00593 -0.00507 2.09033 A11 1.73162 0.00040 0.00000 0.02923 0.02641 1.75802 A12 2.11376 0.00011 0.00000 0.02328 0.02302 2.13678 A13 1.77418 -0.00019 0.00000 -0.02392 -0.02217 1.75201 A14 2.00502 -0.00003 0.00000 -0.01612 -0.01646 1.98856 A15 1.55042 -0.00004 0.00000 -0.00919 -0.00930 1.54113 A16 2.11514 0.00004 0.00000 0.01015 0.00909 2.12423 A17 2.06810 -0.00015 0.00000 -0.03268 -0.03250 2.03561 A18 2.08697 0.00011 0.00000 0.01704 0.01724 2.10422 A19 1.57169 0.00028 0.00000 0.04128 0.04305 1.61475 A20 1.58340 0.00005 0.00000 -0.03738 -0.03429 1.54911 A21 1.92020 -0.00028 0.00000 0.00056 -0.00511 1.91509 A22 2.01314 -0.00002 0.00000 -0.01151 -0.01131 2.00183 A23 2.09534 -0.00004 0.00000 -0.00632 -0.00583 2.08951 A24 2.09369 0.00005 0.00000 0.01503 0.01490 2.10859 A25 1.91778 -0.00026 0.00000 -0.00508 -0.01059 1.90719 A26 1.57460 0.00005 0.00000 -0.03314 -0.03026 1.54435 A27 1.58866 0.00017 0.00000 0.03038 0.03203 1.62069 A28 2.09433 0.00010 0.00000 0.00853 0.00834 2.10267 A29 2.09201 -0.00001 0.00000 0.00614 0.00677 2.09878 A30 2.01355 -0.00008 0.00000 -0.01232 -0.01228 2.00128 D1 2.95526 0.00009 0.00000 -0.00863 -0.00976 2.94550 D2 1.04772 0.00011 0.00000 -0.00610 -0.00782 1.03990 D3 -0.60140 -0.00001 0.00000 -0.01223 -0.01269 -0.61409 D4 -0.00496 -0.00002 0.00000 -0.02508 -0.02539 -0.03035 D5 -1.91250 0.00000 0.00000 -0.02255 -0.02344 -1.93594 D6 2.72156 -0.00012 0.00000 -0.02868 -0.02831 2.69324 D7 -0.00096 0.00000 0.00000 0.04665 0.04690 0.04594 D8 -2.96947 -0.00003 0.00000 0.08135 0.08177 -2.88770 D9 2.96162 0.00010 0.00000 0.06220 0.06171 3.02333 D10 -0.00689 0.00007 0.00000 0.09690 0.09658 0.08969 D11 -0.91156 0.00017 0.00000 -0.12804 -0.12809 -1.03966 D12 -3.04451 0.00010 0.00000 -0.12190 -0.12242 3.11626 D13 1.22497 0.00018 0.00000 -0.10925 -0.10927 1.11570 D14 -3.06680 0.00012 0.00000 -0.12564 -0.12557 3.09081 D15 1.08344 0.00004 0.00000 -0.11951 -0.11989 0.96354 D16 -0.93027 0.00012 0.00000 -0.10685 -0.10674 -1.03701 D17 1.20880 0.00006 0.00000 -0.13585 -0.13588 1.07293 D18 -0.92414 -0.00001 0.00000 -0.12971 -0.13020 -1.05434 D19 -2.93785 0.00007 0.00000 -0.11706 -0.11705 -3.05490 D20 -2.94817 -0.00017 0.00000 0.02313 0.02440 -2.92377 D21 0.01850 -0.00017 0.00000 -0.01678 -0.01668 0.00182 D22 -1.04076 -0.00019 0.00000 0.01144 0.01315 -1.02760 D23 1.92591 -0.00018 0.00000 -0.02848 -0.02793 1.89799 D24 0.60390 0.00003 0.00000 0.02340 0.02398 0.62788 D25 -2.71262 0.00004 0.00000 -0.01651 -0.01710 -2.72972 D26 3.03406 0.00007 0.00000 -0.14632 -0.14636 2.88769 D27 -1.23594 0.00005 0.00000 -0.15750 -0.15822 -1.39416 D28 0.90071 0.00006 0.00000 -0.15737 -0.15776 0.74295 D29 -1.09411 -0.00001 0.00000 -0.15024 -0.15010 -1.24421 D30 0.91908 -0.00003 0.00000 -0.16141 -0.16196 0.75712 D31 3.05572 -0.00002 0.00000 -0.16129 -0.16150 2.89423 D32 0.91614 -0.00007 0.00000 -0.17053 -0.17016 0.74599 D33 2.92933 -0.00009 0.00000 -0.18170 -0.18202 2.74732 D34 -1.21721 -0.00008 0.00000 -0.18158 -0.18155 -1.39876 D35 0.00504 0.00016 0.00000 0.17907 0.17790 0.18294 D36 1.79091 0.00010 0.00000 0.13824 0.13696 1.92787 D37 -1.79736 0.00012 0.00000 0.14112 0.14118 -1.65617 D38 -1.77929 0.00001 0.00000 0.12990 0.13003 -1.64926 D39 0.00658 -0.00005 0.00000 0.08908 0.08909 0.09567 D40 2.70150 -0.00003 0.00000 0.09195 0.09332 2.79481 D41 1.80328 0.00006 0.00000 0.13994 0.13860 1.94188 D42 -2.69403 0.00000 0.00000 0.09912 0.09766 -2.59637 D43 0.00089 0.00002 0.00000 0.10199 0.10188 0.10277 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.282571 0.001800 NO RMS Displacement 0.084186 0.001200 NO Predicted change in Energy=-1.628605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.284489 -0.845274 -0.495666 2 6 0 0.061419 -1.120641 -0.414890 3 6 0 -0.931967 1.516002 -0.385668 4 6 0 -1.763904 0.454330 -0.454406 5 1 0 -2.010161 -1.673912 -0.436846 6 1 0 -2.844584 0.576796 -0.276513 7 1 0 -1.335659 2.512156 -0.148323 8 1 0 0.404775 -2.154372 -0.264291 9 6 0 0.120455 1.081682 1.433500 10 1 0 0.903744 1.825396 1.215030 11 1 0 -0.740910 1.472744 1.997010 12 6 0 0.441013 -0.250564 1.475856 13 1 0 1.489087 -0.576144 1.382672 14 1 0 -0.216273 -0.962473 1.996810 15 1 0 0.802617 -0.444198 -0.870427 16 1 0 0.039669 1.539432 -0.903640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376161 0.000000 3 C 2.389978 2.817722 0.000000 4 C 1.385825 2.411202 1.350553 0.000000 5 H 1.103042 2.144303 3.367592 2.142513 0.000000 6 H 2.122311 3.368277 2.133572 1.102049 2.405754 7 H 3.375737 3.901294 1.100737 2.124084 4.249867 8 H 2.149624 1.099624 3.908101 3.397740 2.468305 9 C 3.067361 2.875805 2.146066 2.740177 3.953608 10 H 3.853222 3.470632 2.455156 3.432665 4.844037 11 H 3.447045 3.631341 2.390717 2.844842 4.175655 12 C 2.686622 2.115667 2.910516 3.014042 3.419445 13 H 3.360552 2.359225 3.655900 3.875395 4.093956 14 H 2.714269 2.432782 3.511589 3.226601 3.105940 15 H 2.158083 1.102027 2.661984 2.750901 3.100308 16 H 2.758017 2.704687 1.101326 2.152239 3.839958 6 7 8 9 10 6 H 0.000000 7 H 2.457419 0.000000 8 H 4.244733 4.981871 0.000000 9 C 3.459842 2.582380 3.665429 0.000000 10 H 4.222992 2.710220 4.275034 1.101990 0.000000 11 H 3.224449 2.456941 4.425160 1.101100 1.854924 12 C 3.814508 3.664307 2.579517 1.370923 2.142839 13 H 4.781513 4.456539 2.525672 2.150378 2.477525 14 H 3.800705 4.234108 2.630380 2.146921 3.104486 15 H 3.833698 3.719367 1.857519 2.846354 3.083896 16 H 3.104653 1.846137 3.766464 2.382915 2.305897 11 12 13 14 15 11 H 0.000000 12 C 2.153679 0.000000 13 H 3.090023 1.101429 0.000000 14 H 2.491089 1.100106 1.853286 0.000000 15 H 3.778801 2.381869 2.359048 3.086713 0.000000 16 H 3.004583 3.004524 3.435651 3.838964 2.125554 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 -1.248248 0.704968 -0.259538 2 6 0 -0.363041 1.400501 0.531955 3 6 0 -0.424404 -1.415914 0.471992 4 6 0 -1.252412 -0.680236 -0.300779 5 1 0 -1.863799 1.253168 -0.992529 6 1 0 -1.809729 -1.148137 -1.128413 7 1 0 -0.303282 -2.491737 0.273108 8 1 0 -0.252639 2.487946 0.411755 9 6 0 1.485087 -0.684715 -0.179767 10 1 0 2.005180 -1.132108 0.682629 11 1 0 1.408304 -1.340036 -1.061288 12 6 0 1.437732 0.678970 -0.312237 13 1 0 1.990509 1.327504 0.385608 14 1 0 1.225434 1.133668 -1.291222 15 1 0 -0.056033 1.005796 1.514003 16 1 0 -0.152231 -1.117509 1.496588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4290919 3.8559677 2.4627270 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 142.4431655572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000391 0.002214 -0.008004 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113739920729 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 0.002742306 -0.022046485 -0.002531817 2 6 0.002558315 -0.003192937 -0.006137157 3 6 0.016601387 0.033251105 -0.002778615 4 6 -0.025061004 -0.010182444 0.001561361 5 1 -0.000084805 -0.000200603 0.001549666 6 1 -0.002316825 0.002223009 -0.000903110 7 1 0.000730225 0.001039830 -0.000222095 8 1 0.000202452 0.000591941 -0.000010574 9 6 0.001058115 0.007645258 0.005627326 10 1 -0.001578544 -0.000182045 -0.001191975 11 1 -0.000567861 -0.000952863 -0.002036716 12 6 0.004387710 -0.006423932 0.005145584 13 1 -0.000135622 0.000166098 -0.001245779 14 1 -0.000271503 -0.000192977 -0.000308504 15 1 0.000766275 -0.000344024 0.002048205 16 1 0.000969379 -0.001198931 0.001434200 ------------------------------------------------------------------- Cartesian Forces: Max 0.033251105 RMS 0.007761878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034090906 RMS 0.004753366 Search for a saddle point. Step number 38 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 28 30 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09410 -0.01384 0.00185 0.01100 0.01330 Eigenvalues --- 0.01674 0.01898 0.02552 0.02949 0.03208 Eigenvalues --- 0.03325 0.03505 0.03892 0.04439 0.04599 Eigenvalues --- 0.05090 0.05147 0.05510 0.06163 0.06685 Eigenvalues --- 0.06865 0.07864 0.08258 0.10118 0.11410 Eigenvalues --- 0.11668 0.15522 0.18967 0.30943 0.31042 Eigenvalues --- 0.31478 0.31786 0.32075 0.32302 0.32876 Eigenvalues --- 0.34085 0.36874 0.39858 0.41202 0.52475 Eigenvalues --- 0.55624 0.62026 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D42 R14 1 -0.59864 -0.55514 -0.17942 0.17160 0.15782 D6 A9 D40 D24 D25 1 -0.15631 0.15615 -0.15412 0.14100 0.12859 RFO step: Lambda0=1.728939103D-04 Lambda=-1.47503294D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07831773 RMS(Int)= 0.00828201 Iteration 2 RMS(Cart)= 0.00673293 RMS(Int)= 0.00075381 Iteration 3 RMS(Cart)= 0.00008201 RMS(Int)= 0.00074848 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00074848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60057 0.00543 0.00000 0.02329 0.02249 2.62305 R2 2.61883 0.02234 0.00000 0.07813 0.07776 2.69659 R3 2.08445 0.00029 0.00000 -0.00167 -0.00167 2.08278 R4 2.07799 -0.00049 0.00000 -0.00178 -0.00178 2.07621 R5 3.99803 0.00554 0.00000 -0.02132 -0.02066 3.97737 R6 2.08253 -0.00054 0.00000 -0.00455 -0.00455 2.07798 R7 2.55218 0.03409 0.00000 0.13498 0.13552 2.68769 R8 2.08009 0.00063 0.00000 -0.00273 -0.00273 2.07736 R9 4.05548 0.00318 0.00000 -0.08997 -0.09030 3.96518 R10 2.08120 0.00016 0.00000 -0.00793 -0.00793 2.07327 R11 2.08257 0.00237 0.00000 0.00238 0.00238 2.08495 R12 2.08246 -0.00101 0.00000 0.00034 0.00034 2.08280 R13 2.08078 -0.00094 0.00000 -0.00521 -0.00521 2.07557 R14 2.59067 0.01109 0.00000 0.05206 0.05220 2.64287 R15 2.08140 -0.00007 0.00000 0.00235 0.00235 2.08375 R16 2.07890 0.00014 0.00000 -0.00593 -0.00593 2.07297 A1 2.12262 -0.00089 0.00000 0.00078 -0.00285 2.11976 A2 2.08285 0.00037 0.00000 -0.00882 -0.00899 2.07386 A3 2.06612 0.00036 0.00000 0.02125 0.02128 2.08740 A4 2.09616 -0.00112 0.00000 -0.04267 -0.04233 2.05383 A5 1.71696 0.00049 0.00000 0.04767 0.04675 1.76371 A6 2.10680 0.00189 0.00000 0.01115 0.01078 2.11758 A7 1.78052 0.00066 0.00000 0.01024 0.01090 1.79142 A8 2.00825 -0.00030 0.00000 0.02082 0.02064 2.02889 A9 1.56710 -0.00221 0.00000 -0.02985 -0.02898 1.53813 A10 2.09033 0.00137 0.00000 -0.03408 -0.03436 2.05596 A11 1.75802 -0.00449 0.00000 0.00412 0.00391 1.76193 A12 2.13678 -0.00019 0.00000 -0.00217 -0.00198 2.13480 A13 1.75201 0.00281 0.00000 0.02780 0.02875 1.78076 A14 1.98856 -0.00024 0.00000 0.03669 0.03688 2.02545 A15 1.54113 -0.00055 0.00000 -0.02873 -0.02928 1.51185 A16 2.12423 -0.00119 0.00000 0.01530 0.01327 2.13749 A17 2.03561 0.00248 0.00000 0.00646 0.00529 2.04090 A18 2.10422 -0.00136 0.00000 -0.03796 -0.03818 2.06604 A19 1.61475 -0.00347 0.00000 -0.00212 -0.00096 1.61378 A20 1.54911 -0.00109 0.00000 -0.00938 -0.01024 1.53887 A21 1.91509 0.00356 0.00000 0.02291 0.02185 1.93694 A22 2.00183 0.00020 0.00000 -0.00628 -0.00628 1.99555 A23 2.08951 0.00033 0.00000 -0.03871 -0.03872 2.05079 A24 2.10859 -0.00022 0.00000 0.03965 0.03982 2.14841 A25 1.90719 0.00324 0.00000 0.02640 0.02637 1.93356 A26 1.54435 -0.00067 0.00000 -0.01974 -0.02012 1.52423 A27 1.62069 -0.00267 0.00000 -0.03587 -0.03635 1.58434 A28 2.10267 -0.00114 0.00000 -0.03690 -0.03600 2.06666 A29 2.09878 0.00078 0.00000 0.06209 0.06158 2.16036 A30 2.00128 0.00031 0.00000 -0.01646 -0.01702 1.98426 D1 2.94550 -0.00118 0.00000 -0.10127 -0.10190 2.84360 D2 1.03990 -0.00190 0.00000 -0.13010 -0.12920 0.91071 D3 -0.61409 0.00003 0.00000 -0.12608 -0.12602 -0.74011 D4 -0.03035 -0.00006 0.00000 -0.19691 -0.19680 -0.22715 D5 -1.93594 -0.00078 0.00000 -0.22574 -0.22410 -2.16004 D6 2.69324 0.00115 0.00000 -0.22172 -0.22092 2.47232 D7 0.04594 -0.00045 0.00000 0.10266 0.10254 0.14849 D8 -2.88770 0.00010 0.00000 0.19420 0.19521 -2.69249 D9 3.02333 -0.00156 0.00000 0.19467 0.19537 -3.06449 D10 0.08969 -0.00101 0.00000 0.28621 0.28804 0.37773 D11 -1.03966 -0.00194 0.00000 0.03431 0.03572 -1.00394 D12 3.11626 -0.00105 0.00000 0.07689 0.07807 -3.08886 D13 1.11570 -0.00135 0.00000 0.09399 0.09453 1.21024 D14 3.09081 -0.00111 0.00000 0.05998 0.06044 -3.13193 D15 0.96354 -0.00023 0.00000 0.10255 0.10278 1.06633 D16 -1.03701 -0.00052 0.00000 0.11966 0.11925 -0.91776 D17 1.07293 -0.00035 0.00000 0.04458 0.04508 1.11801 D18 -1.05434 0.00053 0.00000 0.08716 0.08743 -0.96692 D19 -3.05490 0.00024 0.00000 0.10426 0.10389 -2.95100 D20 -2.92377 0.00122 0.00000 -0.03575 -0.03568 -2.95945 D21 0.00182 0.00110 0.00000 -0.12531 -0.12441 -0.12259 D22 -1.02760 0.00218 0.00000 -0.01255 -0.01201 -1.03961 D23 1.89799 0.00206 0.00000 -0.10212 -0.10074 1.79725 D24 0.62788 -0.00147 0.00000 -0.04513 -0.04528 0.58260 D25 -2.72972 -0.00159 0.00000 -0.13470 -0.13401 -2.86373 D26 2.88769 -0.00048 0.00000 -0.08050 -0.08025 2.80745 D27 -1.39416 -0.00031 0.00000 -0.08714 -0.08689 -1.48105 D28 0.74295 -0.00028 0.00000 -0.04348 -0.04324 0.69971 D29 -1.24421 0.00043 0.00000 -0.10604 -0.10577 -1.34998 D30 0.75712 0.00059 0.00000 -0.11269 -0.11241 0.64470 D31 2.89423 0.00063 0.00000 -0.06903 -0.06876 2.82547 D32 0.74599 0.00022 0.00000 -0.07272 -0.07268 0.67331 D33 2.74732 0.00039 0.00000 -0.07936 -0.07932 2.66800 D34 -1.39876 0.00042 0.00000 -0.03570 -0.03567 -1.43443 D35 0.18294 -0.00229 0.00000 0.00484 0.00585 0.18879 D36 1.92787 -0.00151 0.00000 -0.01931 -0.01902 1.90885 D37 -1.65617 -0.00157 0.00000 -0.00057 -0.00060 -1.65677 D38 -1.64926 -0.00052 0.00000 0.01206 0.01303 -1.63624 D39 0.09567 0.00026 0.00000 -0.01209 -0.01185 0.08382 D40 2.79481 0.00020 0.00000 0.00664 0.00657 2.80138 D41 1.94188 -0.00136 0.00000 0.02749 0.02836 1.97024 D42 -2.59637 -0.00058 0.00000 0.00334 0.00349 -2.59289 D43 0.10277 -0.00065 0.00000 0.02207 0.02190 0.12467 Item Value Threshold Converged? Maximum Force 0.034091 0.000450 NO RMS Force 0.004753 0.000300 NO Maximum Displacement 0.483937 0.001800 NO RMS Displacement 0.080820 0.001200 NO Predicted change in Energy=-8.322220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289808 -0.891498 -0.545124 2 6 0 0.057973 -1.175290 -0.372904 3 6 0 -0.930385 1.572493 -0.350794 4 6 0 -1.788069 0.442225 -0.449357 5 1 0 -1.993967 -1.726402 -0.692934 6 1 0 -2.846807 0.560811 -0.162488 7 1 0 -1.386394 2.542264 -0.105755 8 1 0 0.338325 -2.218692 -0.173346 9 6 0 0.118240 1.124761 1.410655 10 1 0 0.931094 1.826146 1.161447 11 1 0 -0.709610 1.573738 1.975847 12 6 0 0.435554 -0.235915 1.472336 13 1 0 1.489892 -0.534822 1.350209 14 1 0 -0.176418 -0.981861 1.994247 15 1 0 0.837462 -0.538461 -0.815633 16 1 0 0.047749 1.611462 -0.846198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388060 0.000000 3 C 2.497638 2.920214 0.000000 4 C 1.426972 2.455620 1.422266 0.000000 5 H 1.102158 2.148628 3.482954 2.191955 0.000000 6 H 2.163298 3.390586 2.175231 1.103306 2.498010 7 H 3.463105 3.997221 1.099293 2.165542 4.351486 8 H 2.133185 1.098685 4.001774 3.417339 2.439653 9 C 3.142128 2.911176 2.098281 2.749457 4.125001 10 H 3.902611 3.482124 2.411704 3.450184 4.961381 11 H 3.573417 3.696345 2.337093 2.885309 4.434286 12 C 2.734375 2.104734 2.908596 3.016169 3.579458 13 H 3.383228 2.330174 3.632069 3.864982 4.210887 14 H 2.774204 2.386579 3.548578 3.255248 3.328479 15 H 2.173267 1.099620 2.792398 2.826538 3.072987 16 H 2.853859 2.826676 1.097128 2.212425 3.915792 6 7 8 9 10 6 H 0.000000 7 H 2.462149 0.000000 8 H 4.227389 5.064181 0.000000 9 C 3.403574 2.563735 3.706234 0.000000 10 H 4.198382 2.736672 4.300437 1.102169 0.000000 11 H 3.188433 2.393563 4.483271 1.098343 1.849017 12 C 3.752508 3.678063 2.578590 1.398546 2.143433 13 H 4.721824 4.456603 2.546123 2.153903 2.433527 14 H 3.763286 4.277091 2.548171 2.205733 3.131300 15 H 3.899851 3.865273 1.866774 2.870531 3.083663 16 H 3.154328 1.863173 3.899646 2.309812 2.203865 11 12 13 14 15 11 H 0.000000 12 C 2.199947 0.000000 13 H 3.110507 1.102674 0.000000 14 H 2.610693 1.096967 1.841526 0.000000 15 H 3.827163 2.342620 2.261979 3.019931 0.000000 16 H 2.922148 2.989781 3.392714 3.852752 2.290579 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 -1.489592 0.176229 -0.210860 2 6 0 -0.880545 1.201195 0.499927 3 6 0 0.234764 -1.497478 0.469946 4 6 0 -0.901728 -1.121111 -0.297892 5 1 0 -2.412711 0.394375 -0.772123 6 1 0 -1.164369 -1.730711 -1.179193 7 1 0 0.730977 -2.446062 0.220135 8 1 0 -1.214619 2.228770 0.300946 9 6 0 1.641654 -0.083311 -0.180880 10 1 0 2.281452 -0.243115 0.702238 11 1 0 1.864628 -0.746725 -1.027357 12 6 0 1.052543 1.176045 -0.332205 13 1 0 1.316715 1.968715 0.387362 14 1 0 0.663711 1.557045 -1.284563 15 1 0 -0.420839 1.020957 1.482448 16 1 0 0.412480 -1.112662 1.481887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2770942 3.8315299 2.3795329 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 141.4346730797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979819 0.002011 -0.008563 -0.199694 Ang= 23.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120602953242 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008768958 0.039298576 -0.002466996 2 6 -0.004826979 0.007430386 0.000862631 3 6 -0.020334153 -0.039219790 0.005766486 4 6 0.036910734 -0.005980973 0.006275562 5 1 -0.002147229 0.002819202 0.007988457 6 1 0.000783475 0.000795527 -0.008094343 7 1 0.001608890 -0.000424531 -0.000583823 8 1 0.003039117 -0.000302064 -0.001507506 9 6 -0.001435800 -0.010709376 -0.004141176 10 1 0.000025911 0.000467894 0.001474456 11 1 -0.000179215 -0.004546128 0.002642450 12 6 -0.000194536 0.005292268 -0.008343253 13 1 0.000860509 0.001305172 0.002274962 14 1 -0.003010636 0.004734276 0.003327401 15 1 0.000236974 0.000590937 0.000402778 16 1 -0.002568104 -0.001551377 -0.005878084 ------------------------------------------------------------------- Cartesian Forces: Max 0.039298576 RMS 0.010842493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044033207 RMS 0.007271548 Search for a saddle point. Step number 39 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 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09506 0.00152 0.00626 0.01100 0.01337 Eigenvalues --- 0.01682 0.01902 0.02564 0.02990 0.03204 Eigenvalues --- 0.03336 0.03517 0.03902 0.04466 0.04604 Eigenvalues --- 0.05085 0.05210 0.05548 0.06172 0.06705 Eigenvalues --- 0.06880 0.07876 0.08327 0.10085 0.11383 Eigenvalues --- 0.11624 0.15521 0.19332 0.30943 0.31052 Eigenvalues --- 0.31489 0.31805 0.32078 0.32302 0.32879 Eigenvalues --- 0.34085 0.36854 0.39890 0.41283 0.53699 Eigenvalues --- 0.57941 0.64319 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 D42 1 0.60276 0.55252 0.19188 0.17594 -0.17236 R14 D40 A9 D24 R2 1 -0.15915 0.15342 -0.15332 -0.13656 0.11895 RFO step: Lambda0=3.023199778D-04 Lambda=-1.19239138D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04719749 RMS(Int)= 0.00142293 Iteration 2 RMS(Cart)= 0.00149743 RMS(Int)= 0.00029160 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00029159 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62305 -0.00369 0.00000 -0.00863 -0.00895 2.61410 R2 2.69659 -0.04403 0.00000 -0.06194 -0.06201 2.63458 R3 2.08278 -0.00184 0.00000 -0.00070 -0.00070 2.08208 R4 2.07621 0.00079 0.00000 0.00103 0.00103 2.07724 R5 3.97737 -0.00545 0.00000 0.02717 0.02740 4.00477 R6 2.07798 0.00035 0.00000 0.00075 0.00075 2.07873 R7 2.68769 -0.04278 0.00000 -0.07014 -0.06986 2.61783 R8 2.07736 -0.00117 0.00000 0.00006 0.00006 2.07743 R9 3.96518 -0.00304 0.00000 0.04480 0.04464 4.00981 R10 2.07327 0.00031 0.00000 0.00506 0.00506 2.07833 R11 2.08495 -0.00277 0.00000 0.00048 0.00048 2.08543 R12 2.08280 -0.00002 0.00000 -0.00172 -0.00172 2.08107 R13 2.07557 -0.00036 0.00000 0.00064 0.00064 2.07620 R14 2.64287 -0.01936 0.00000 -0.02951 -0.02952 2.61335 R15 2.08375 0.00022 0.00000 -0.00200 -0.00200 2.08175 R16 2.07297 0.00004 0.00000 0.00324 0.00324 2.07621 A1 2.11976 0.00181 0.00000 0.00451 0.00353 2.12330 A2 2.07386 0.00231 0.00000 0.01335 0.01316 2.08702 A3 2.08740 -0.00413 0.00000 -0.02114 -0.02119 2.06621 A4 2.05383 0.00240 0.00000 0.02557 0.02546 2.07929 A5 1.76371 -0.00066 0.00000 -0.02146 -0.02141 1.74229 A6 2.11758 -0.00121 0.00000 0.00526 0.00494 2.12252 A7 1.79142 -0.00259 0.00000 -0.01828 -0.01814 1.77329 A8 2.02889 -0.00118 0.00000 -0.01798 -0.01814 2.01075 A9 1.53813 0.00291 0.00000 0.00770 0.00798 1.54611 A10 2.05596 -0.00144 0.00000 0.01974 0.01954 2.07551 A11 1.76193 0.00584 0.00000 -0.00748 -0.00759 1.75435 A12 2.13480 -0.00105 0.00000 -0.01010 -0.00993 2.12487 A13 1.78076 -0.00321 0.00000 -0.01054 -0.01019 1.77057 A14 2.02545 0.00055 0.00000 -0.01442 -0.01439 2.01106 A15 1.51185 0.00219 0.00000 0.02755 0.02745 1.53930 A16 2.13749 0.00118 0.00000 -0.00496 -0.00560 2.13190 A17 2.04090 0.00019 0.00000 0.01447 0.01368 2.05458 A18 2.06604 -0.00043 0.00000 0.00865 0.00796 2.07400 A19 1.61378 0.00283 0.00000 -0.01478 -0.01424 1.59954 A20 1.53887 0.00268 0.00000 0.01709 0.01688 1.55575 A21 1.93694 -0.00386 0.00000 -0.00733 -0.00770 1.92924 A22 1.99555 0.00123 0.00000 0.01491 0.01499 2.01054 A23 2.05079 -0.00024 0.00000 0.01846 0.01827 2.06907 A24 2.14841 -0.00144 0.00000 -0.03019 -0.02998 2.11843 A25 1.93356 -0.00732 0.00000 -0.01881 -0.01895 1.91461 A26 1.52423 0.00289 0.00000 0.01650 0.01628 1.54051 A27 1.58434 0.00719 0.00000 0.03021 0.03007 1.61441 A28 2.06666 0.00134 0.00000 0.01421 0.01456 2.08122 A29 2.16036 -0.00401 0.00000 -0.04677 -0.04694 2.11343 A30 1.98426 0.00207 0.00000 0.02533 0.02492 2.00918 D1 2.84360 0.00207 0.00000 0.03769 0.03739 2.88099 D2 0.91071 0.00462 0.00000 0.06283 0.06297 0.97367 D3 -0.74011 0.00185 0.00000 0.06578 0.06573 -0.67438 D4 -0.22715 0.00254 0.00000 0.09220 0.09233 -0.13483 D5 -2.16004 0.00509 0.00000 0.11735 0.11790 -2.04215 D6 2.47232 0.00232 0.00000 0.12029 0.12066 2.59298 D7 0.14849 -0.00027 0.00000 -0.04683 -0.04683 0.10165 D8 -2.69249 -0.00372 0.00000 -0.11715 -0.11730 -2.80979 D9 -3.06449 -0.00049 0.00000 -0.10038 -0.09978 3.11892 D10 0.37773 -0.00394 0.00000 -0.17070 -0.17025 0.20748 D11 -1.00394 0.00246 0.00000 0.00070 0.00121 -1.00273 D12 -3.08886 0.00101 0.00000 -0.01841 -0.01788 -3.10674 D13 1.21024 -0.00073 0.00000 -0.04231 -0.04217 1.16806 D14 -3.13193 0.00106 0.00000 -0.01212 -0.01200 3.13925 D15 1.06633 -0.00039 0.00000 -0.03122 -0.03109 1.03524 D16 -0.91776 -0.00213 0.00000 -0.05513 -0.05538 -0.97315 D17 1.11801 0.00178 0.00000 0.00593 0.00612 1.12413 D18 -0.96692 0.00033 0.00000 -0.01317 -0.01297 -0.97988 D19 -2.95100 -0.00141 0.00000 -0.03708 -0.03726 -2.98826 D20 -2.95945 -0.00293 0.00000 0.00193 0.00215 -2.95730 D21 -0.12259 0.00067 0.00000 0.07412 0.07428 -0.04831 D22 -1.03961 -0.00366 0.00000 -0.00757 -0.00725 -1.04686 D23 1.79725 -0.00006 0.00000 0.06462 0.06487 1.86212 D24 0.58260 0.00250 0.00000 0.01852 0.01861 0.60121 D25 -2.86373 0.00610 0.00000 0.09071 0.09074 -2.77299 D26 2.80745 0.00135 0.00000 0.05560 0.05586 2.86330 D27 -1.48105 0.00263 0.00000 0.07132 0.07148 -1.40957 D28 0.69971 0.00136 0.00000 0.04419 0.04440 0.74411 D29 -1.34998 0.00080 0.00000 0.07043 0.07060 -1.27938 D30 0.64470 0.00208 0.00000 0.08615 0.08623 0.73093 D31 2.82547 0.00081 0.00000 0.05902 0.05914 2.88461 D32 0.67331 0.00170 0.00000 0.06101 0.06112 0.73443 D33 2.66800 0.00297 0.00000 0.07673 0.07674 2.74474 D34 -1.43443 0.00170 0.00000 0.04960 0.04966 -1.38477 D35 0.18879 0.00168 0.00000 -0.02794 -0.02727 0.16152 D36 1.90885 0.00142 0.00000 -0.01242 -0.01219 1.89666 D37 -1.65677 0.00028 0.00000 -0.02597 -0.02587 -1.68264 D38 -1.63624 0.00073 0.00000 -0.01465 -0.01412 -1.65036 D39 0.08382 0.00048 0.00000 0.00087 0.00096 0.08478 D40 2.80138 -0.00066 0.00000 -0.01269 -0.01272 2.78867 D41 1.97024 0.00152 0.00000 -0.02714 -0.02671 1.94352 D42 -2.59289 0.00127 0.00000 -0.01162 -0.01163 -2.60452 D43 0.12467 0.00013 0.00000 -0.02517 -0.02531 0.09936 Item Value Threshold Converged? Maximum Force 0.044033 0.000450 NO RMS Force 0.007272 0.000300 NO Maximum Displacement 0.249971 0.001800 NO RMS Displacement 0.047406 0.001200 NO Predicted change in Energy=-6.939322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.291539 -0.861087 -0.521670 2 6 0 0.056625 -1.146316 -0.400509 3 6 0 -0.926037 1.539157 -0.368922 4 6 0 -1.772499 0.445412 -0.448094 5 1 0 -2.020631 -1.686219 -0.560655 6 1 0 -2.845375 0.585988 -0.231246 7 1 0 -1.352410 2.525667 -0.137567 8 1 0 0.369717 -2.183820 -0.216487 9 6 0 0.111340 1.096745 1.428461 10 1 0 0.897911 1.830481 1.192448 11 1 0 -0.741040 1.491747 1.998128 12 6 0 0.450167 -0.243196 1.475830 13 1 0 1.505581 -0.535950 1.357697 14 1 0 -0.177961 -0.968663 2.010854 15 1 0 0.825563 -0.496539 -0.843864 16 1 0 0.045417 1.557552 -0.884197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383323 0.000000 3 C 2.432714 2.859788 0.000000 4 C 1.394157 2.425192 1.385296 0.000000 5 H 1.101789 2.152240 3.411444 2.148974 0.000000 6 H 2.143077 3.383952 2.147404 1.103561 2.439598 7 H 3.409009 3.941824 1.099327 2.144846 4.285500 8 H 2.145351 1.099230 3.944968 3.399351 2.465730 9 C 3.099062 2.894727 2.121901 2.737616 4.030728 10 H 3.869940 3.479453 2.418581 3.426497 4.894736 11 H 3.491168 3.653642 2.374741 2.853546 4.276002 12 C 2.721274 2.119233 2.910984 3.019255 3.512041 13 H 3.385501 2.358667 3.633187 3.869077 4.175807 14 H 2.768629 2.429252 3.537247 3.254010 3.243914 15 H 2.172286 1.100018 2.727220 2.791743 3.097800 16 H 2.787237 2.746812 1.099804 2.175284 3.859441 6 7 8 9 10 6 H 0.000000 7 H 2.449505 0.000000 8 H 4.243686 5.015099 0.000000 9 C 3.428945 2.576204 3.678955 0.000000 10 H 4.193788 2.704842 4.287038 1.101256 0.000000 11 H 3.196675 2.450297 4.432616 1.098680 1.857423 12 C 3.802926 3.676810 2.576127 1.382927 2.140307 13 H 4.765952 4.447182 2.546314 2.148163 2.448789 14 H 3.815632 4.266777 2.595689 2.165361 3.108457 15 H 3.875945 3.791590 1.856964 2.865681 3.093028 16 H 3.118807 1.857047 3.814298 2.359041 2.261347 11 12 13 14 15 11 H 0.000000 12 C 2.168362 0.000000 13 H 3.093381 1.101616 0.000000 14 H 2.524052 1.098681 1.856924 0.000000 15 H 3.805843 2.363490 2.304528 3.062577 0.000000 16 H 2.988417 2.996037 3.397192 3.848763 2.197622 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 -1.360380 0.541219 -0.240274 2 6 0 -0.543427 1.363741 0.514462 3 6 0 -0.204602 -1.475657 0.477002 4 6 0 -1.155959 -0.836527 -0.301122 5 1 0 -2.118988 0.987944 -0.902760 6 1 0 -1.613140 -1.386666 -1.141468 7 1 0 0.035801 -2.527345 0.265627 8 1 0 -0.575818 2.449654 0.346982 9 6 0 1.558373 -0.499073 -0.186825 10 1 0 2.125608 -0.861999 0.684550 11 1 0 1.574581 -1.160485 -1.063962 12 6 0 1.341061 0.860713 -0.314283 13 1 0 1.805489 1.550052 0.408681 14 1 0 1.086483 1.305958 -1.285904 15 1 0 -0.163116 1.052634 1.498644 16 1 0 0.032699 -1.136245 1.495852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656166 3.8391225 2.4253871 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 141.9915450469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990935 -0.000664 0.005397 0.134231 Ang= -15.44 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) = 0.113358241776 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 0.001037492 -0.000668656 -0.002667491 2 6 -0.001256282 0.000785223 0.000051837 3 6 -0.002118915 -0.004179451 0.001311269 4 6 0.002212082 0.004917282 0.003046228 5 1 -0.000215764 -0.000413419 0.004467659 6 1 -0.000344745 0.000203436 -0.003742794 7 1 0.001346870 0.000505945 0.000055091 8 1 0.000896915 -0.000106746 -0.001335375 9 6 0.000016804 -0.000098958 -0.000500292 10 1 -0.000739851 0.000994834 0.000562881 11 1 -0.000670678 -0.001444151 0.000091576 12 6 0.001324379 -0.001192686 -0.001860356 13 1 -0.000138923 -0.000389857 0.000478457 14 1 -0.000576977 0.000947285 0.000416637 15 1 -0.000168989 0.000939396 0.000763085 16 1 -0.000603417 -0.000799477 -0.001138413 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917282 RMS 0.001637938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004512739 RMS 0.000804957 Search for a saddle point. Step number 40 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 22 30 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09543 -0.00056 0.00596 0.01105 0.01341 Eigenvalues --- 0.01707 0.01876 0.02581 0.02979 0.03230 Eigenvalues --- 0.03348 0.03530 0.03891 0.04450 0.04606 Eigenvalues --- 0.05093 0.05217 0.05536 0.06170 0.06719 Eigenvalues --- 0.06877 0.07884 0.08400 0.10118 0.11437 Eigenvalues --- 0.11667 0.15511 0.19432 0.30944 0.31055 Eigenvalues --- 0.31510 0.31811 0.32080 0.32305 0.32879 Eigenvalues --- 0.34086 0.36936 0.39892 0.41361 0.53743 Eigenvalues --- 0.58145 0.64890 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 D42 1 0.60336 0.55065 0.19294 0.17778 -0.16839 R14 D40 A9 D24 R2 1 -0.15864 0.15572 -0.15136 -0.13452 0.12223 RFO step: Lambda0=2.763001974D-06 Lambda=-3.91363665D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09487566 RMS(Int)= 0.02680994 Iteration 2 RMS(Cart)= 0.02253865 RMS(Int)= 0.00174554 Iteration 3 RMS(Cart)= 0.00067427 RMS(Int)= 0.00157217 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00157217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61410 -0.00099 0.00000 -0.00497 -0.00579 2.60832 R2 2.63458 0.00070 0.00000 0.05405 0.05415 2.68873 R3 2.08208 0.00029 0.00000 0.00188 0.00188 2.08395 R4 2.07724 0.00013 0.00000 -0.00034 -0.00034 2.07690 R5 4.00477 -0.00101 0.00000 -0.09519 -0.09597 3.90880 R6 2.07873 0.00013 0.00000 0.00639 0.00639 2.08512 R7 2.61783 -0.00451 0.00000 -0.00605 -0.00511 2.61272 R8 2.07743 -0.00006 0.00000 0.00087 0.00087 2.07830 R9 4.00981 -0.00058 0.00000 0.03787 0.03865 4.04846 R10 2.07833 -0.00001 0.00000 0.00073 0.00073 2.07906 R11 2.08543 -0.00037 0.00000 -0.01022 -0.01022 2.07521 R12 2.08107 0.00001 0.00000 -0.00396 -0.00396 2.07711 R13 2.07620 0.00005 0.00000 0.00323 0.00323 2.07944 R14 2.61335 -0.00048 0.00000 0.00942 0.00916 2.62251 R15 2.08175 -0.00008 0.00000 -0.00418 -0.00418 2.07758 R16 2.07621 -0.00009 0.00000 0.00407 0.00407 2.08027 A1 2.12330 -0.00008 0.00000 -0.02864 -0.03498 2.08831 A2 2.08702 -0.00024 0.00000 -0.00487 -0.00435 2.08267 A3 2.06621 0.00025 0.00000 0.02236 0.02294 2.08915 A4 2.07929 0.00033 0.00000 0.03254 0.03486 2.11415 A5 1.74229 -0.00030 0.00000 -0.05272 -0.05972 1.68258 A6 2.12252 -0.00013 0.00000 -0.03410 -0.03388 2.08864 A7 1.77329 -0.00014 0.00000 0.03183 0.03517 1.80845 A8 2.01075 -0.00018 0.00000 -0.01140 -0.01334 1.99741 A9 1.54611 0.00037 0.00000 0.05260 0.05414 1.60025 A10 2.07551 0.00001 0.00000 0.02543 0.02571 2.10122 A11 1.75435 0.00029 0.00000 0.00391 0.00490 1.75925 A12 2.12487 -0.00003 0.00000 0.00618 0.00528 2.13015 A13 1.77057 -0.00021 0.00000 0.00498 0.00524 1.77582 A14 2.01106 -0.00011 0.00000 -0.02168 -0.02170 1.98936 A15 1.53930 0.00022 0.00000 -0.03755 -0.03890 1.50041 A16 2.13190 -0.00030 0.00000 -0.03199 -0.03564 2.09625 A17 2.05458 0.00018 0.00000 0.00524 0.00569 2.06027 A18 2.07400 0.00029 0.00000 0.04102 0.04204 2.11605 A19 1.59954 -0.00013 0.00000 0.00529 0.00578 1.60532 A20 1.55575 0.00013 0.00000 -0.03586 -0.03426 1.52149 A21 1.92924 0.00000 0.00000 -0.00325 -0.00673 1.92251 A22 2.01054 0.00007 0.00000 -0.01456 -0.01480 1.99574 A23 2.06907 0.00013 0.00000 0.04181 0.04265 2.11172 A24 2.11843 -0.00019 0.00000 -0.01428 -0.01520 2.10323 A25 1.91461 -0.00055 0.00000 -0.03268 -0.03675 1.87786 A26 1.54051 0.00029 0.00000 0.02776 0.03033 1.57084 A27 1.61441 0.00064 0.00000 0.03086 0.03123 1.64563 A28 2.08122 0.00027 0.00000 0.04190 0.04331 2.12453 A29 2.11343 -0.00057 0.00000 -0.03675 -0.03692 2.07650 A30 2.00918 0.00018 0.00000 -0.01496 -0.01585 1.99333 D1 2.88099 0.00079 0.00000 0.21013 0.20850 3.08949 D2 0.97367 0.00103 0.00000 0.19375 0.19325 1.16692 D3 -0.67438 0.00080 0.00000 0.17170 0.17230 -0.50208 D4 -0.13483 0.00144 0.00000 0.31337 0.31235 0.17752 D5 -2.04215 0.00168 0.00000 0.29700 0.29710 -1.74505 D6 2.59298 0.00145 0.00000 0.27495 0.27615 2.86913 D7 0.10165 -0.00069 0.00000 -0.16347 -0.16153 -0.05988 D8 -2.80979 -0.00156 0.00000 -0.24037 -0.23761 -3.04740 D9 3.11892 -0.00137 0.00000 -0.26737 -0.26769 2.85123 D10 0.20748 -0.00223 0.00000 -0.34426 -0.34377 -0.13629 D11 -1.00273 0.00006 0.00000 -0.17113 -0.16936 -1.17209 D12 -3.10674 -0.00025 0.00000 -0.22153 -0.22053 2.95591 D13 1.16806 -0.00043 0.00000 -0.20710 -0.20674 0.96132 D14 3.13925 -0.00013 0.00000 -0.19814 -0.19635 2.94290 D15 1.03524 -0.00044 0.00000 -0.24854 -0.24752 0.78772 D16 -0.97315 -0.00062 0.00000 -0.23411 -0.23373 -1.20688 D17 1.12413 -0.00002 0.00000 -0.20006 -0.19993 0.92420 D18 -0.97988 -0.00033 0.00000 -0.25046 -0.25110 -1.23098 D19 -2.98826 -0.00051 0.00000 -0.23603 -0.23731 3.05761 D20 -2.95730 0.00005 0.00000 0.06886 0.06870 -2.88860 D21 -0.04831 0.00092 0.00000 0.14190 0.14222 0.09391 D22 -1.04686 0.00000 0.00000 0.08738 0.08890 -0.95796 D23 1.86212 0.00086 0.00000 0.16043 0.16242 2.02454 D24 0.60121 0.00044 0.00000 0.04628 0.04655 0.64777 D25 -2.77299 0.00131 0.00000 0.11933 0.12008 -2.65291 D26 2.86330 0.00093 0.00000 -0.00035 -0.00128 2.86202 D27 -1.40957 0.00101 0.00000 -0.01582 -0.01690 -1.42647 D28 0.74411 0.00085 0.00000 -0.04790 -0.04908 0.69502 D29 -1.27938 0.00097 0.00000 0.03022 0.03029 -1.24910 D30 0.73093 0.00104 0.00000 0.01476 0.01467 0.74560 D31 2.88461 0.00089 0.00000 -0.01732 -0.01752 2.86709 D32 0.73443 0.00089 0.00000 0.00052 0.00044 0.73487 D33 2.74474 0.00097 0.00000 -0.01495 -0.01517 2.72956 D34 -1.38477 0.00081 0.00000 -0.04702 -0.04736 -1.43213 D35 0.16152 -0.00010 0.00000 0.10175 0.10056 0.26208 D36 1.89666 0.00004 0.00000 0.13459 0.13360 2.03026 D37 -1.68264 -0.00021 0.00000 0.10566 0.10547 -1.57717 D38 -1.65036 0.00000 0.00000 0.07553 0.07517 -1.57518 D39 0.08478 0.00014 0.00000 0.10837 0.10821 0.19299 D40 2.78867 -0.00012 0.00000 0.07944 0.08008 2.86875 D41 1.94352 -0.00004 0.00000 0.04626 0.04526 1.98878 D42 -2.60452 0.00010 0.00000 0.07910 0.07829 -2.52622 D43 0.09936 -0.00015 0.00000 0.05017 0.05017 0.14953 Item Value Threshold Converged? Maximum Force 0.004513 0.000450 NO RMS Force 0.000805 0.000300 NO Maximum Displacement 0.638373 0.001800 NO RMS Displacement 0.112386 0.001200 NO Predicted change in Energy=-4.105731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279954 -0.873199 -0.439580 2 6 0 0.085346 -1.075152 -0.422473 3 6 0 -0.934402 1.532317 -0.380109 4 6 0 -1.795222 0.452953 -0.454401 5 1 0 -1.953826 -1.718804 -0.222843 6 1 0 -2.882601 0.585274 -0.376666 7 1 0 -1.320042 2.536925 -0.152999 8 1 0 0.509315 -2.087316 -0.361809 9 6 0 0.143332 1.063608 1.411112 10 1 0 0.935407 1.786210 1.169002 11 1 0 -0.704720 1.489705 1.967990 12 6 0 0.410011 -0.297179 1.466396 13 1 0 1.438250 -0.685951 1.449840 14 1 0 -0.316726 -0.963560 1.955908 15 1 0 0.753963 -0.326815 -0.881196 16 1 0 0.046698 1.531946 -0.877966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380261 0.000000 3 C 2.430937 2.800103 0.000000 4 C 1.422814 2.423356 1.382591 0.000000 5 H 1.102781 2.147641 3.410828 2.189818 0.000000 6 H 2.167852 3.401150 2.166191 1.098156 2.488988 7 H 3.422380 3.885206 1.099788 2.158606 4.303230 8 H 2.163703 1.099048 3.896973 3.431097 2.494429 9 C 3.033484 2.817745 2.142352 2.758810 3.848337 10 H 3.816781 3.382719 2.441392 3.445192 4.750792 11 H 3.422076 3.594024 2.359691 2.851671 4.080998 12 C 2.611614 2.068448 2.926446 3.019141 3.234544 13 H 3.315660 2.342516 3.728124 3.921553 3.920565 14 H 2.583473 2.414706 3.473888 3.162601 2.827975 15 H 2.151831 1.103396 2.560867 2.699729 3.114993 16 H 2.781530 2.646870 1.100191 2.176305 3.872810 6 7 8 9 10 6 H 0.000000 7 H 2.510092 0.000000 8 H 4.318339 4.977324 0.000000 9 C 3.547002 2.599725 3.633940 0.000000 10 H 4.290516 2.719984 4.186782 1.099160 0.000000 11 H 3.325444 2.444153 4.438122 1.100392 1.848327 12 C 3.875164 3.694275 2.560623 1.387773 2.169099 13 H 4.860235 4.534776 2.471602 2.176987 2.538366 14 H 3.797828 4.208031 2.704992 2.148922 3.122225 15 H 3.782996 3.610094 1.851750 2.749696 2.949765 16 H 3.119020 1.844868 3.685036 2.338494 2.246003 11 12 13 14 15 11 H 0.000000 12 C 2.164988 0.000000 13 H 3.097463 1.099406 0.000000 14 H 2.483786 1.100832 1.847460 0.000000 15 H 3.680403 2.372841 2.455801 3.098544 0.000000 16 H 2.943786 2.995618 3.503450 3.793476 1.988775 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 -1.001060 1.005574 -0.272513 2 6 0 0.002144 1.395100 0.591762 3 6 0 -0.749044 -1.299072 0.458614 4 6 0 -1.405760 -0.357887 -0.312393 5 1 0 -1.325500 1.695341 -1.069436 6 1 0 -2.141261 -0.656167 -1.071349 7 1 0 -0.887796 -2.372584 0.264053 8 1 0 0.367290 2.431587 0.608235 9 6 0 1.274305 -0.998374 -0.178027 10 1 0 1.668788 -1.546947 0.688924 11 1 0 1.037793 -1.631649 -1.046294 12 6 0 1.527570 0.356186 -0.342159 13 1 0 2.266643 0.885262 0.276340 14 1 0 1.350139 0.816461 -1.326282 15 1 0 0.157419 0.841302 1.533399 16 1 0 -0.382440 -1.071771 1.470718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3857543 3.8944526 2.4954405 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 142.4636659964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982386 -0.009690 -0.000883 0.186608 Ang= -21.54 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) = 0.115307775462 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 -0.011291729 0.021722829 -0.000524569 2 6 0.002821849 0.000392679 -0.001620046 3 6 -0.001613543 -0.000821985 0.000046259 4 6 0.011270814 -0.023354724 0.001524272 5 1 -0.001282346 0.002941217 -0.004701432 6 1 -0.000355591 0.001083827 0.002513167 7 1 -0.001080558 -0.000800276 -0.001059052 8 1 -0.001049618 0.000256999 0.002570793 9 6 -0.001413749 -0.001777646 0.001340438 10 1 0.001473052 -0.001532811 0.000836478 11 1 -0.000157837 -0.001650481 0.000112392 12 6 -0.000670821 0.004306513 0.000256682 13 1 0.001329621 0.002258927 -0.001479849 14 1 0.000408569 0.000073831 0.002068479 15 1 0.001914097 -0.002771242 -0.000798783 16 1 -0.000302212 -0.000327654 -0.001085227 ------------------------------------------------------------------- Cartesian Forces: Max 0.023354724 RMS 0.005400753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024321899 RMS 0.002966985 Search for a saddle point. Step number 41 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 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09532 0.00138 0.01080 0.01186 0.01337 Eigenvalues --- 0.01704 0.01885 0.02587 0.02957 0.03250 Eigenvalues --- 0.03367 0.03521 0.03880 0.04445 0.04599 Eigenvalues --- 0.05079 0.05200 0.05554 0.06135 0.06715 Eigenvalues --- 0.06865 0.07825 0.08413 0.10088 0.11501 Eigenvalues --- 0.11674 0.15495 0.19461 0.30944 0.31057 Eigenvalues --- 0.31493 0.31818 0.32095 0.32309 0.32880 Eigenvalues --- 0.34088 0.37142 0.39894 0.41457 0.53688 Eigenvalues --- 0.58278 0.65213 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 D42 1 0.60383 0.55026 0.18875 0.17543 -0.16925 R14 D40 A9 D24 R2 1 -0.15777 0.15494 -0.15310 -0.13727 0.12220 RFO step: Lambda0=1.368921560D-05 Lambda=-4.79818273D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04878016 RMS(Int)= 0.00144236 Iteration 2 RMS(Cart)= 0.00159828 RMS(Int)= 0.00036859 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00036858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60832 0.00495 0.00000 0.00849 0.00831 2.61663 R2 2.68873 -0.02432 0.00000 -0.05301 -0.05292 2.63581 R3 2.08395 -0.00240 0.00000 -0.00372 -0.00372 2.08023 R4 2.07690 -0.00050 0.00000 -0.00124 -0.00124 2.07566 R5 3.90880 0.00177 0.00000 0.05396 0.05367 3.96247 R6 2.08512 -0.00039 0.00000 -0.00351 -0.00351 2.08161 R7 2.61272 -0.00253 0.00000 -0.00061 -0.00034 2.61238 R8 2.07830 -0.00057 0.00000 -0.00186 -0.00186 2.07644 R9 4.04846 0.00100 0.00000 -0.00532 -0.00508 4.04338 R10 2.07906 0.00022 0.00000 0.00029 0.00029 2.07935 R11 2.07521 0.00066 0.00000 0.00805 0.00805 2.08326 R12 2.07711 -0.00013 0.00000 0.00043 0.00043 2.07755 R13 2.07944 -0.00046 0.00000 -0.00202 -0.00202 2.07742 R14 2.62251 -0.00608 0.00000 -0.00726 -0.00738 2.61513 R15 2.07758 0.00047 0.00000 0.00189 0.00189 2.07946 R16 2.08027 0.00061 0.00000 -0.00030 -0.00030 2.07998 A1 2.08831 0.00080 0.00000 0.01730 0.01596 2.10428 A2 2.08267 0.00264 0.00000 0.01014 0.01059 2.09326 A3 2.08915 -0.00334 0.00000 -0.02144 -0.02102 2.06813 A4 2.11415 0.00048 0.00000 -0.01050 -0.00989 2.10426 A5 1.68258 0.00069 0.00000 0.02848 0.02685 1.70942 A6 2.08864 0.00019 0.00000 0.01624 0.01627 2.10491 A7 1.80845 -0.00113 0.00000 -0.02115 -0.02047 1.78799 A8 1.99741 -0.00053 0.00000 0.00255 0.00194 1.99935 A9 1.60025 0.00005 0.00000 -0.02711 -0.02674 1.57351 A10 2.10122 -0.00020 0.00000 -0.00952 -0.00943 2.09179 A11 1.75925 0.00104 0.00000 -0.00361 -0.00328 1.75597 A12 2.13015 -0.00095 0.00000 -0.00775 -0.00803 2.12213 A13 1.77582 -0.00038 0.00000 -0.00312 -0.00320 1.77262 A14 1.98936 0.00048 0.00000 0.01182 0.01180 2.00116 A15 1.50041 0.00105 0.00000 0.02359 0.02339 1.52379 A16 2.09625 0.00236 0.00000 0.02439 0.02367 2.11992 A17 2.06027 -0.00006 0.00000 0.00483 0.00515 2.06542 A18 2.11605 -0.00221 0.00000 -0.03002 -0.02963 2.08642 A19 1.60532 0.00155 0.00000 0.00317 0.00325 1.60857 A20 1.52149 0.00146 0.00000 0.01571 0.01614 1.53762 A21 1.92251 -0.00211 0.00000 -0.00278 -0.00349 1.91902 A22 1.99574 0.00112 0.00000 0.01912 0.01902 2.01477 A23 2.11172 -0.00016 0.00000 -0.01870 -0.01848 2.09324 A24 2.10323 -0.00115 0.00000 -0.00474 -0.00492 2.09830 A25 1.87786 -0.00087 0.00000 0.02127 0.02028 1.89814 A26 1.57084 0.00042 0.00000 -0.01637 -0.01572 1.55512 A27 1.64563 0.00131 0.00000 -0.00700 -0.00679 1.63885 A28 2.12453 0.00019 0.00000 -0.01746 -0.01706 2.10747 A29 2.07650 -0.00131 0.00000 0.00436 0.00424 2.08075 A30 1.99333 0.00086 0.00000 0.01405 0.01390 2.00723 D1 3.08949 -0.00152 0.00000 -0.09481 -0.09505 2.99444 D2 1.16692 -0.00078 0.00000 -0.08497 -0.08498 1.08195 D3 -0.50208 -0.00128 0.00000 -0.07280 -0.07257 -0.57465 D4 0.17752 -0.00154 0.00000 -0.12142 -0.12169 0.05584 D5 -1.74505 -0.00080 0.00000 -0.11158 -0.11161 -1.85665 D6 2.86913 -0.00130 0.00000 -0.09941 -0.09920 2.76993 D7 -0.05988 0.00154 0.00000 0.07047 0.07095 0.01107 D8 -3.04740 0.00107 0.00000 0.07901 0.07948 -2.96792 D9 2.85123 0.00235 0.00000 0.10139 0.10131 2.95255 D10 -0.13629 0.00189 0.00000 0.10993 0.10984 -0.02645 D11 -1.17209 0.00194 0.00000 0.07783 0.07829 -1.09380 D12 2.95591 0.00176 0.00000 0.09827 0.09853 3.05444 D13 0.96132 0.00082 0.00000 0.08576 0.08593 1.04725 D14 2.94290 0.00151 0.00000 0.08493 0.08542 3.02832 D15 0.78772 0.00133 0.00000 0.10537 0.10566 0.89338 D16 -1.20688 0.00039 0.00000 0.09286 0.09306 -1.11381 D17 0.92420 0.00222 0.00000 0.09310 0.09309 1.01729 D18 -1.23098 0.00203 0.00000 0.11354 0.11332 -1.11766 D19 3.05761 0.00109 0.00000 0.10103 0.10073 -3.12484 D20 -2.88860 -0.00183 0.00000 -0.03450 -0.03458 -2.92318 D21 0.09391 -0.00113 0.00000 -0.03998 -0.04001 0.05390 D22 -0.95796 -0.00165 0.00000 -0.04491 -0.04470 -1.00266 D23 2.02454 -0.00096 0.00000 -0.05039 -0.05013 1.97442 D24 0.64777 0.00007 0.00000 -0.02056 -0.02052 0.62724 D25 -2.65291 0.00076 0.00000 -0.02604 -0.02595 -2.67886 D26 2.86202 -0.00114 0.00000 0.00440 0.00414 2.86616 D27 -1.42647 -0.00006 0.00000 0.02367 0.02342 -1.40304 D28 0.69502 -0.00107 0.00000 0.02439 0.02400 0.71902 D29 -1.24910 -0.00110 0.00000 -0.00850 -0.00851 -1.25761 D30 0.74560 -0.00002 0.00000 0.01077 0.01077 0.75637 D31 2.86709 -0.00103 0.00000 0.01148 0.01135 2.87844 D32 0.73487 -0.00041 0.00000 0.00816 0.00812 0.74299 D33 2.72956 0.00068 0.00000 0.02743 0.02741 2.75697 D34 -1.43213 -0.00033 0.00000 0.02814 0.02799 -1.40415 D35 0.26208 -0.00013 0.00000 -0.04861 -0.04883 0.21325 D36 2.03026 -0.00012 0.00000 -0.06225 -0.06243 1.96783 D37 -1.57717 -0.00056 0.00000 -0.05611 -0.05605 -1.63322 D38 -1.57518 -0.00051 0.00000 -0.04050 -0.04061 -1.61580 D39 0.19299 -0.00049 0.00000 -0.05414 -0.05421 0.13879 D40 2.86875 -0.00093 0.00000 -0.04800 -0.04783 2.82092 D41 1.98878 -0.00022 0.00000 -0.03299 -0.03325 1.95553 D42 -2.52622 -0.00020 0.00000 -0.04662 -0.04684 -2.57307 D43 0.14953 -0.00064 0.00000 -0.04048 -0.04046 0.10906 Item Value Threshold Converged? Maximum Force 0.024322 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.250385 0.001800 NO RMS Displacement 0.048639 0.001200 NO Predicted change in Energy=-2.920157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289637 -0.863275 -0.478286 2 6 0 0.072402 -1.105418 -0.419158 3 6 0 -0.930519 1.530453 -0.375954 4 6 0 -1.779855 0.442247 -0.450077 5 1 0 -2.001141 -1.694198 -0.355341 6 1 0 -2.865667 0.591069 -0.330991 7 1 0 -1.335917 2.526178 -0.148897 8 1 0 0.453179 -2.129067 -0.302494 9 6 0 0.131977 1.078934 1.425546 10 1 0 0.919986 1.809494 1.193206 11 1 0 -0.726667 1.473233 1.987479 12 6 0 0.433278 -0.270993 1.470360 13 1 0 1.475740 -0.617251 1.405034 14 1 0 -0.253569 -0.957899 1.987940 15 1 0 0.787550 -0.399687 -0.870710 16 1 0 0.043690 1.537141 -0.887448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384659 0.000000 3 C 2.422678 2.820555 0.000000 4 C 1.394811 2.413935 1.382410 0.000000 5 H 1.100811 2.156459 3.397797 2.149962 0.000000 6 H 2.149577 3.393831 2.151572 1.102414 2.443448 7 H 3.405735 3.904471 1.098805 2.151873 4.277466 8 H 2.161143 1.098389 3.913068 3.408794 2.493108 9 C 3.068834 2.859698 2.139666 2.752895 3.925813 10 H 3.849677 3.437270 2.442232 3.443673 4.817347 11 H 3.443284 3.616608 2.372898 2.848476 4.140737 12 C 2.667669 2.096849 2.917881 3.015750 3.359329 13 H 3.354808 2.352731 3.684377 3.893954 4.043197 14 H 2.676689 2.433545 3.498307 3.199045 3.014483 15 H 2.164167 1.101540 2.630967 2.734476 3.117396 16 H 2.776179 2.683884 1.100343 2.171498 3.860831 6 7 8 9 10 6 H 0.000000 7 H 2.473447 0.000000 8 H 4.291234 4.989566 0.000000 9 C 3.508462 2.593858 3.657945 0.000000 10 H 4.258979 2.721025 4.238784 1.099390 0.000000 11 H 3.275490 2.458451 4.428609 1.099323 1.858873 12 C 3.856301 3.684591 2.568238 1.383869 2.154559 13 H 4.829248 4.494582 2.499375 2.164062 2.498564 14 H 3.820968 4.228043 2.667811 2.147935 3.109228 15 H 3.823466 3.686573 1.850791 2.808716 3.026181 16 H 3.109510 1.851208 3.735094 2.359595 2.274025 11 12 13 14 15 11 H 0.000000 12 C 2.157593 0.000000 13 H 3.091919 1.100404 0.000000 14 H 2.476737 1.100676 1.856430 0.000000 15 H 3.737637 2.371219 2.387457 3.093123 0.000000 16 H 2.977036 2.996729 3.456536 3.818566 2.074828 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 -1.206579 0.783012 -0.262536 2 6 0 -0.277836 1.401480 0.557351 3 6 0 -0.483189 -1.410216 0.469466 4 6 0 -1.298996 -0.608041 -0.306440 5 1 0 -1.744513 1.369358 -1.023200 6 1 0 -1.928486 -1.066323 -1.086848 7 1 0 -0.428732 -2.489535 0.270777 8 1 0 -0.108971 2.484851 0.492143 9 6 0 1.447092 -0.756239 -0.182070 10 1 0 1.942195 -1.219672 0.683240 11 1 0 1.329385 -1.404692 -1.061936 12 6 0 1.455322 0.619987 -0.327074 13 1 0 2.060099 1.252413 0.340137 14 1 0 1.239694 1.057578 -1.313739 15 1 0 0.007291 0.950958 1.521261 16 1 0 -0.182848 -1.114838 1.485981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3912880 3.8582565 2.4649885 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 142.2812530722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995412 0.005505 0.000459 -0.095521 Ang= 10.98 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) = 0.112517816726 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.002340835 -0.001123290 0.000843014 2 6 -0.000961649 0.000320099 0.000257676 3 6 0.001235194 -0.000045946 0.000975739 4 6 -0.001669857 0.002676610 -0.000133753 5 1 -0.000057855 -0.000679286 -0.001365175 6 1 0.000249976 0.000108937 0.000770613 7 1 -0.000038007 0.000130997 -0.000397360 8 1 -0.000725448 -0.000232872 0.000862557 9 6 -0.001744157 -0.000254818 -0.001058288 10 1 -0.000021598 0.000184681 0.000432667 11 1 -0.000177194 -0.000191120 -0.000014786 12 6 0.000212681 -0.000459602 -0.000243882 13 1 0.000235049 0.000908434 -0.000600527 14 1 0.000725095 -0.000300875 0.000297735 15 1 0.000515400 -0.000730688 -0.000364598 16 1 -0.000118466 -0.000311259 -0.000261635 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676610 RMS 0.000833972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659833 RMS 0.000426187 Search for a saddle point. Step number 42 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 28 30 38 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09561 0.00046 0.01021 0.01061 0.01331 Eigenvalues --- 0.01732 0.01943 0.02614 0.02983 0.03266 Eigenvalues --- 0.03372 0.03532 0.03834 0.04439 0.04614 Eigenvalues --- 0.05078 0.05168 0.05554 0.06223 0.06739 Eigenvalues --- 0.06896 0.07771 0.08457 0.10188 0.11482 Eigenvalues --- 0.11684 0.15543 0.19464 0.30944 0.31059 Eigenvalues --- 0.31521 0.31821 0.32115 0.32313 0.32899 Eigenvalues --- 0.34090 0.37569 0.39894 0.41656 0.53878 Eigenvalues --- 0.58440 0.65704 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D6 D42 1 -0.59880 -0.55463 -0.19398 -0.17918 0.16324 R14 D40 A9 D24 R2 1 0.15800 -0.15646 0.14959 0.13223 -0.12629 RFO step: Lambda0=6.219207066D-06 Lambda=-1.72987004D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08868841 RMS(Int)= 0.00426882 Iteration 2 RMS(Cart)= 0.00524177 RMS(Int)= 0.00145147 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00145146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61663 -0.00094 0.00000 -0.01702 -0.01634 2.60028 R2 2.63581 0.00266 0.00000 0.02782 0.02856 2.66438 R3 2.08023 0.00040 0.00000 0.00553 0.00553 2.08576 R4 2.07566 0.00006 0.00000 0.00245 0.00245 2.07810 R5 3.96247 -0.00045 0.00000 0.03906 0.03862 4.00109 R6 2.08161 0.00002 0.00000 0.00000 0.00000 2.08161 R7 2.61238 -0.00021 0.00000 -0.01776 -0.01766 2.59472 R8 2.07644 0.00005 0.00000 0.00114 0.00114 2.07758 R9 4.04338 -0.00094 0.00000 -0.01502 -0.01510 4.02829 R10 2.07935 0.00001 0.00000 0.00082 0.00082 2.08016 R11 2.08326 -0.00015 0.00000 -0.00358 -0.00358 2.07968 R12 2.07755 0.00002 0.00000 0.00256 0.00256 2.08011 R13 2.07742 0.00006 0.00000 0.00005 0.00005 2.07747 R14 2.61513 0.00015 0.00000 -0.00809 -0.00882 2.60631 R15 2.07946 -0.00003 0.00000 0.00086 0.00086 2.08032 R16 2.07998 -0.00012 0.00000 -0.00367 -0.00367 2.07631 A1 2.10428 0.00024 0.00000 0.01860 0.01825 2.12252 A2 2.09326 -0.00045 0.00000 -0.01304 -0.01327 2.07999 A3 2.06813 0.00024 0.00000 0.00175 0.00137 2.06950 A4 2.10426 -0.00003 0.00000 -0.01427 -0.01404 2.09022 A5 1.70942 -0.00012 0.00000 0.02818 0.02467 1.73409 A6 2.10491 0.00005 0.00000 0.01057 0.01119 2.11610 A7 1.78799 -0.00004 0.00000 -0.01214 -0.00955 1.77843 A8 1.99935 0.00002 0.00000 0.00672 0.00631 2.00566 A9 1.57351 0.00010 0.00000 -0.02386 -0.02379 1.54971 A10 2.09179 -0.00013 0.00000 0.00040 0.00080 2.09258 A11 1.75597 -0.00039 0.00000 -0.02185 -0.02409 1.73188 A12 2.12213 0.00000 0.00000 -0.00382 -0.00381 2.11831 A13 1.77262 0.00035 0.00000 0.00280 0.00463 1.77725 A14 2.00116 0.00004 0.00000 0.00444 0.00429 2.00545 A15 1.52379 0.00031 0.00000 0.01828 0.01801 1.54181 A16 2.11992 -0.00029 0.00000 -0.00577 -0.00651 2.11341 A17 2.06542 0.00029 0.00000 -0.00873 -0.00866 2.05676 A18 2.08642 -0.00004 0.00000 0.01131 0.01159 2.09801 A19 1.60857 -0.00028 0.00000 -0.05298 -0.05079 1.55778 A20 1.53762 -0.00013 0.00000 0.03881 0.04152 1.57914 A21 1.91902 0.00065 0.00000 0.01848 0.01182 1.93084 A22 2.01477 0.00001 0.00000 -0.00768 -0.00731 2.00745 A23 2.09324 -0.00017 0.00000 -0.00198 -0.00138 2.09186 A24 2.09830 0.00005 0.00000 0.00718 0.00675 2.10505 A25 1.89814 0.00001 0.00000 0.02105 0.01442 1.91256 A26 1.55512 0.00011 0.00000 0.01988 0.02337 1.57849 A27 1.63885 -0.00003 0.00000 -0.06227 -0.05977 1.57908 A28 2.10747 -0.00022 0.00000 -0.01911 -0.01935 2.08813 A29 2.08075 0.00006 0.00000 0.02470 0.02565 2.10640 A30 2.00723 0.00012 0.00000 0.00260 0.00243 2.00966 D1 2.99444 -0.00042 0.00000 -0.03568 -0.03753 2.95691 D2 1.08195 -0.00027 0.00000 -0.03488 -0.03731 1.04463 D3 -0.57465 -0.00033 0.00000 -0.02588 -0.02654 -0.60120 D4 0.05584 -0.00065 0.00000 -0.07769 -0.07817 -0.02233 D5 -1.85665 -0.00051 0.00000 -0.07690 -0.07795 -1.93461 D6 2.76993 -0.00056 0.00000 -0.06789 -0.06718 2.70275 D7 0.01107 0.00018 0.00000 -0.00522 -0.00505 0.00602 D8 -2.96792 0.00040 0.00000 0.01625 0.01724 -2.95068 D9 2.95255 0.00033 0.00000 0.03447 0.03366 2.98620 D10 -0.02645 0.00056 0.00000 0.05594 0.05596 0.02951 D11 -1.09380 0.00036 0.00000 0.17643 0.17610 -0.91770 D12 3.05444 0.00055 0.00000 0.18503 0.18439 -3.04435 D13 1.04725 0.00042 0.00000 0.18198 0.18182 1.22908 D14 3.02832 0.00045 0.00000 0.18544 0.18542 -3.06945 D15 0.89338 0.00064 0.00000 0.19404 0.19371 1.08708 D16 -1.11381 0.00051 0.00000 0.19099 0.19114 -0.92268 D17 1.01729 0.00041 0.00000 0.18566 0.18537 1.20267 D18 -1.11766 0.00060 0.00000 0.19427 0.19367 -0.92399 D19 -3.12484 0.00047 0.00000 0.19121 0.19109 -2.93375 D20 -2.92318 -0.00008 0.00000 -0.02033 -0.01898 -2.94216 D21 0.05390 -0.00028 0.00000 -0.04391 -0.04369 0.01021 D22 -1.00266 0.00003 0.00000 -0.03158 -0.02924 -1.03190 D23 1.97442 -0.00017 0.00000 -0.05516 -0.05395 1.92046 D24 0.62724 0.00016 0.00000 -0.02429 -0.02362 0.60362 D25 -2.67886 -0.00004 0.00000 -0.04787 -0.04834 -2.72720 D26 2.86616 0.00024 0.00000 0.14259 0.14256 3.00873 D27 -1.40304 0.00025 0.00000 0.13691 0.13597 -1.26707 D28 0.71902 0.00038 0.00000 0.16382 0.16377 0.88280 D29 -1.25761 0.00007 0.00000 0.13594 0.13625 -1.12135 D30 0.75637 0.00009 0.00000 0.13026 0.12966 0.88604 D31 2.87844 0.00022 0.00000 0.15716 0.15746 3.03590 D32 0.74299 0.00020 0.00000 0.14431 0.14468 0.88768 D33 2.75697 0.00021 0.00000 0.13863 0.13809 2.89506 D34 -1.40415 0.00034 0.00000 0.16553 0.16589 -1.23825 D35 0.21325 -0.00029 0.00000 -0.18925 -0.19023 0.02302 D36 1.96783 -0.00024 0.00000 -0.15906 -0.16059 1.80725 D37 -1.63322 -0.00030 0.00000 -0.13800 -0.13774 -1.77096 D38 -1.61580 -0.00029 0.00000 -0.13377 -0.13338 -1.74918 D39 0.13879 -0.00024 0.00000 -0.10357 -0.10374 0.03505 D40 2.82092 -0.00030 0.00000 -0.08252 -0.08089 2.74003 D41 1.95553 0.00000 0.00000 -0.12533 -0.12647 1.82906 D42 -2.57307 0.00004 0.00000 -0.09513 -0.09682 -2.66989 D43 0.10906 -0.00001 0.00000 -0.07408 -0.07398 0.03509 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.338029 0.001800 NO RMS Displacement 0.088310 0.001200 NO Predicted change in Energy=-1.467384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306493 -0.847707 -0.472056 2 6 0 0.035226 -1.145560 -0.405123 3 6 0 -0.892897 1.538685 -0.390745 4 6 0 -1.769288 0.484060 -0.461534 5 1 0 -2.044032 -1.663625 -0.379562 6 1 0 -2.849229 0.651935 -0.332361 7 1 0 -1.270251 2.552555 -0.194866 8 1 0 0.356199 -2.184306 -0.239920 9 6 0 0.064188 1.064655 1.454067 10 1 0 0.783509 1.878013 1.273326 11 1 0 -0.838926 1.357336 2.008403 12 6 0 0.495237 -0.245455 1.455278 13 1 0 1.563424 -0.467291 1.308128 14 1 0 -0.074692 -1.022803 1.982655 15 1 0 0.788845 -0.496755 -0.878944 16 1 0 0.094011 1.497223 -0.876540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376012 0.000000 3 C 2.423332 2.840210 0.000000 4 C 1.409927 2.432101 1.373065 0.000000 5 H 1.103739 2.142979 3.402943 2.166738 0.000000 6 H 2.156031 3.399465 2.148713 1.100517 2.452016 7 H 3.411733 3.927407 1.099407 2.144486 4.290573 8 H 2.145910 1.099686 3.929841 3.418623 2.460023 9 C 3.040698 2.888334 2.131677 2.714452 3.905162 10 H 3.852793 3.538236 2.386339 3.386682 4.823922 11 H 3.351643 3.585211 2.406597 2.780067 4.034954 12 C 2.706207 2.117284 2.918539 3.055231 3.438855 13 H 3.398558 2.393881 3.597725 3.891497 4.158515 14 H 2.752018 2.393457 3.586602 3.334120 3.141500 15 H 2.163138 1.101542 2.685072 2.771331 3.104216 16 H 2.761108 2.685143 1.100775 2.161161 3.848269 6 7 8 9 10 6 H 0.000000 7 H 2.474759 0.000000 8 H 4.281071 5.008514 0.000000 9 C 3.442333 2.591052 3.675679 0.000000 10 H 4.156715 2.613145 4.356024 1.100746 0.000000 11 H 3.165135 2.543419 4.361939 1.099348 1.855732 12 C 3.896974 3.697132 2.579181 1.379200 2.150657 13 H 4.838944 4.405471 2.608062 2.148457 2.471828 14 H 3.982725 4.353636 2.544523 2.157818 3.107152 15 H 3.854065 3.742476 1.855630 2.899322 3.204968 16 H 3.110194 1.854620 3.745355 2.370598 2.289614 11 12 13 14 15 11 H 0.000000 12 C 2.157517 0.000000 13 H 3.096924 1.100858 0.000000 14 H 2.499957 1.098733 1.856611 0.000000 15 H 3.797902 2.365999 2.320372 3.034991 0.000000 16 H 3.035266 2.938586 3.285006 3.814970 2.111574 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 -1.186431 0.803189 -0.280134 2 6 0 -0.260586 1.440623 0.513526 3 6 0 -0.511492 -1.388463 0.503229 4 6 0 -1.310080 -0.601276 -0.289173 5 1 0 -1.739816 1.386733 -1.036098 6 1 0 -1.934512 -1.057273 -1.072301 7 1 0 -0.488523 -2.476691 0.348544 8 1 0 -0.067632 2.514049 0.372687 9 6 0 1.396656 -0.800605 -0.243388 10 1 0 1.874133 -1.380693 0.561072 11 1 0 1.214694 -1.357876 -1.173391 12 6 0 1.509957 0.573846 -0.258978 13 1 0 2.105948 1.079829 0.516047 14 1 0 1.387625 1.135999 -1.195052 15 1 0 0.007965 1.047247 1.506768 16 1 0 -0.188023 -1.055205 1.501233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3598704 3.8623865 2.4459314 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 142.1516485876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.002419 0.001980 0.013621 Ang= 1.60 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) = 0.111902208207 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.006346988 0.006442134 -0.001500729 2 6 0.001327985 -0.001259359 -0.004701395 3 6 0.000603822 0.004557769 -0.003647951 4 6 0.001046405 -0.014082204 0.000675479 5 1 -0.000116665 0.002041336 0.000853156 6 1 -0.000703793 0.000234838 -0.000019414 7 1 0.000653161 0.000132188 0.000039681 8 1 0.000530465 0.000500153 0.000115145 9 6 0.002534977 0.000228371 0.004340758 10 1 0.000028569 -0.000018423 0.000338964 11 1 -0.000647877 -0.000631839 -0.000914852 12 6 0.001435473 0.002337673 0.003024303 13 1 -0.000350701 -0.000604488 -0.000931120 14 1 -0.000520622 0.000186161 0.000675124 15 1 0.000165044 -0.000090153 0.001011673 16 1 0.000360744 0.000025844 0.000641179 ------------------------------------------------------------------- Cartesian Forces: Max 0.014082204 RMS 0.002878537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009576448 RMS 0.001413658 Search for a saddle point. Step number 43 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 22 27 30 31 32 35 36 37 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09653 0.00173 0.00986 0.01125 0.01297 Eigenvalues --- 0.01645 0.01996 0.02675 0.02989 0.03232 Eigenvalues --- 0.03413 0.03527 0.03850 0.04417 0.04711 Eigenvalues --- 0.05081 0.05177 0.05562 0.06242 0.06741 Eigenvalues --- 0.06895 0.07796 0.08495 0.10189 0.11472 Eigenvalues --- 0.11689 0.15572 0.19609 0.30945 0.31059 Eigenvalues --- 0.31564 0.31821 0.32157 0.32320 0.32924 Eigenvalues --- 0.34088 0.38240 0.39894 0.42175 0.53941 Eigenvalues --- 0.58431 0.66349 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 R14 1 -0.62133 -0.53865 -0.17818 -0.17179 0.16167 D42 D6 A9 D24 R2 1 0.15586 -0.14506 0.14127 0.13080 -0.12069 RFO step: Lambda0=1.070835487D-04 Lambda=-6.07731849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01291409 RMS(Int)= 0.00012686 Iteration 2 RMS(Cart)= 0.00013278 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60028 0.00314 0.00000 0.01148 0.01148 2.61176 R2 2.66438 -0.00958 0.00000 -0.02640 -0.02637 2.63801 R3 2.08576 -0.00136 0.00000 -0.00365 -0.00365 2.08211 R4 2.07810 -0.00030 0.00000 -0.00143 -0.00143 2.07668 R5 4.00109 0.00386 0.00000 0.00021 0.00018 4.00127 R6 2.08161 -0.00038 0.00000 -0.00146 -0.00146 2.08015 R7 2.59472 0.00545 0.00000 0.01716 0.01720 2.61191 R8 2.07758 -0.00010 0.00000 -0.00117 -0.00117 2.07641 R9 4.02829 0.00323 0.00000 -0.02154 -0.02153 4.00675 R10 2.08016 0.00004 0.00000 -0.00022 -0.00022 2.07994 R11 2.07968 0.00072 0.00000 0.00279 0.00279 2.08247 R12 2.08011 -0.00005 0.00000 -0.00095 -0.00095 2.07916 R13 2.07747 -0.00010 0.00000 0.00032 0.00032 2.07778 R14 2.60631 -0.00070 0.00000 0.00757 0.00753 2.61385 R15 2.08032 -0.00009 0.00000 -0.00104 -0.00104 2.07928 R16 2.07631 0.00046 0.00000 0.00180 0.00180 2.07811 A1 2.12252 -0.00031 0.00000 -0.00685 -0.00692 2.11561 A2 2.07999 0.00160 0.00000 0.00788 0.00785 2.08784 A3 2.06950 -0.00132 0.00000 -0.00324 -0.00326 2.06625 A4 2.09022 -0.00002 0.00000 0.00313 0.00315 2.09337 A5 1.73409 0.00064 0.00000 0.00035 0.00036 1.73445 A6 2.11610 0.00047 0.00000 -0.00001 -0.00004 2.11606 A7 1.77843 -0.00067 0.00000 -0.00524 -0.00525 1.77319 A8 2.00566 -0.00022 0.00000 -0.00295 -0.00295 2.00272 A9 1.54971 -0.00059 0.00000 0.00416 0.00416 1.55387 A10 2.09258 0.00047 0.00000 0.00131 0.00132 2.09390 A11 1.73188 0.00044 0.00000 0.00223 0.00222 1.73410 A12 2.11831 -0.00008 0.00000 -0.00242 -0.00245 2.11586 A13 1.77725 -0.00072 0.00000 -0.00264 -0.00267 1.77458 A14 2.00545 -0.00022 0.00000 -0.00157 -0.00158 2.00387 A15 1.54181 -0.00024 0.00000 0.00709 0.00713 1.54894 A16 2.11341 0.00076 0.00000 0.00265 0.00266 2.11607 A17 2.05676 -0.00014 0.00000 0.00988 0.00988 2.06664 A18 2.09801 -0.00054 0.00000 -0.01137 -0.01140 2.08661 A19 1.55778 0.00045 0.00000 0.01526 0.01532 1.57310 A20 1.57914 0.00052 0.00000 0.00381 0.00374 1.58287 A21 1.93084 -0.00146 0.00000 -0.01082 -0.01091 1.91993 A22 2.00745 0.00013 0.00000 0.00477 0.00470 2.01216 A23 2.09186 0.00038 0.00000 0.00168 0.00174 2.09361 A24 2.10505 -0.00025 0.00000 -0.00896 -0.00899 2.09606 A25 1.91256 -0.00009 0.00000 0.00555 0.00549 1.91805 A26 1.57849 -0.00031 0.00000 -0.00403 -0.00403 1.57447 A27 1.57908 0.00013 0.00000 0.00899 0.00909 1.58817 A28 2.08813 0.00041 0.00000 0.00535 0.00537 2.09349 A29 2.10640 -0.00036 0.00000 -0.01113 -0.01119 2.09521 A30 2.00966 0.00007 0.00000 0.00148 0.00147 2.01113 D1 2.95691 -0.00023 0.00000 -0.00657 -0.00657 2.95034 D2 1.04463 0.00015 0.00000 -0.00163 -0.00163 1.04300 D3 -0.60120 0.00036 0.00000 -0.00679 -0.00679 -0.60799 D4 -0.02233 0.00011 0.00000 0.00964 0.00965 -0.01268 D5 -1.93461 0.00050 0.00000 0.01458 0.01459 -1.92002 D6 2.70275 0.00071 0.00000 0.00942 0.00943 2.71218 D7 0.00602 0.00000 0.00000 -0.00425 -0.00429 0.00173 D8 -2.95068 -0.00038 0.00000 -0.01010 -0.01020 -2.96088 D9 2.98620 -0.00008 0.00000 -0.01936 -0.01931 2.96690 D10 0.02951 -0.00046 0.00000 -0.02521 -0.02522 0.00429 D11 -0.91770 -0.00012 0.00000 0.00890 0.00894 -0.90876 D12 -3.04435 -0.00041 0.00000 0.00352 0.00355 -3.04080 D13 1.22908 -0.00048 0.00000 0.00199 0.00204 1.23112 D14 -3.06945 -0.00011 0.00000 0.00717 0.00718 -3.06227 D15 1.08708 -0.00040 0.00000 0.00179 0.00179 1.08888 D16 -0.92268 -0.00047 0.00000 0.00026 0.00028 -0.92240 D17 1.20267 0.00030 0.00000 0.00967 0.00968 1.21234 D18 -0.92399 0.00001 0.00000 0.00429 0.00429 -0.91970 D19 -2.93375 -0.00006 0.00000 0.00275 0.00278 -2.93097 D20 -2.94216 -0.00033 0.00000 -0.00799 -0.00799 -2.95015 D21 0.01021 0.00009 0.00000 0.00027 0.00025 0.01045 D22 -1.03190 -0.00074 0.00000 -0.00922 -0.00925 -1.04115 D23 1.92046 -0.00031 0.00000 -0.00096 -0.00101 1.91945 D24 0.60362 -0.00077 0.00000 0.00010 0.00010 0.60372 D25 -2.72720 -0.00035 0.00000 0.00836 0.00833 -2.71887 D26 3.00873 -0.00020 0.00000 0.02150 0.02147 3.03020 D27 -1.26707 -0.00008 0.00000 0.02628 0.02631 -1.24076 D28 0.88280 -0.00050 0.00000 0.01539 0.01539 0.89819 D29 -1.12135 0.00022 0.00000 0.02283 0.02280 -1.09856 D30 0.88604 0.00034 0.00000 0.02761 0.02763 0.91367 D31 3.03590 -0.00008 0.00000 0.01672 0.01671 3.05262 D32 0.88768 -0.00011 0.00000 0.02259 0.02255 0.91022 D33 2.89506 0.00002 0.00000 0.02736 0.02738 2.92245 D34 -1.23825 -0.00040 0.00000 0.01648 0.01647 -1.22179 D35 0.02302 -0.00027 0.00000 -0.01698 -0.01698 0.00604 D36 1.80725 -0.00051 0.00000 -0.01575 -0.01575 1.79150 D37 -1.77096 -0.00018 0.00000 -0.02663 -0.02659 -1.79754 D38 -1.74918 -0.00006 0.00000 -0.02984 -0.02985 -1.77903 D39 0.03505 -0.00030 0.00000 -0.02861 -0.02861 0.00644 D40 2.74003 0.00003 0.00000 -0.03949 -0.03945 2.70058 D41 1.82906 -0.00076 0.00000 -0.02442 -0.02441 1.80465 D42 -2.66989 -0.00100 0.00000 -0.02319 -0.02318 -2.69307 D43 0.03509 -0.00067 0.00000 -0.03406 -0.03402 0.00107 Item Value Threshold Converged? Maximum Force 0.009576 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.052334 0.001800 NO RMS Displacement 0.012939 0.001200 NO Predicted change in Energy=-2.549264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315304 -0.848177 -0.472842 2 6 0 0.033019 -1.145225 -0.409998 3 6 0 -0.881367 1.531955 -0.387728 4 6 0 -1.766419 0.472844 -0.460838 5 1 0 -2.056637 -1.655882 -0.363225 6 1 0 -2.845940 0.657132 -0.338088 7 1 0 -1.255252 2.547691 -0.198459 8 1 0 0.359169 -2.180700 -0.239519 9 6 0 0.057657 1.069817 1.456250 10 1 0 0.772622 1.891560 1.301020 11 1 0 -0.856327 1.339765 2.004609 12 6 0 0.499309 -0.240932 1.446915 13 1 0 1.566154 -0.459997 1.290306 14 1 0 -0.063854 -1.015580 1.987357 15 1 0 0.782979 -0.499268 -0.891650 16 1 0 0.105024 1.485958 -0.873902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382086 0.000000 3 C 2.420862 2.829114 0.000000 4 C 1.395975 2.420477 1.382164 0.000000 5 H 1.101806 2.151655 3.397670 2.150634 0.000000 6 H 2.151037 3.397361 2.151122 1.101995 2.444108 7 H 3.407464 3.916889 1.098788 2.152934 4.282452 8 H 2.152654 1.098930 3.917231 3.407111 2.475248 9 C 3.047150 2.896533 2.120281 2.712722 3.900021 10 H 3.874555 3.563236 2.390996 3.400533 4.833090 11 H 3.336992 3.577211 2.400175 2.767354 4.002659 12 C 2.710541 2.117380 2.900915 3.046723 3.436793 13 H 3.400320 2.389785 3.574077 3.878497 4.157994 14 H 2.765273 2.402812 3.577610 3.332836 3.147444 15 H 2.167932 1.100768 2.673920 2.762251 3.111335 16 H 2.761588 2.672736 1.100658 2.167792 3.847691 6 7 8 9 10 6 H 0.000000 7 H 2.474671 0.000000 8 H 4.282024 4.996572 0.000000 9 C 3.438144 2.577965 3.678642 0.000000 10 H 4.159864 2.605997 4.373500 1.100242 0.000000 11 H 3.148456 2.543961 4.348243 1.099516 1.858222 12 C 3.896593 3.682684 2.574180 1.383187 2.154879 13 H 4.833861 4.384398 2.599615 2.154863 2.481860 14 H 3.993202 4.346738 2.548614 2.155394 3.101969 15 H 3.848733 3.730799 1.852594 2.915606 3.244066 16 H 3.111629 1.853065 3.729801 2.367494 2.310949 11 12 13 14 15 11 H 0.000000 12 C 2.155777 0.000000 13 H 3.101256 1.100307 0.000000 14 H 2.485149 1.099686 1.857816 0.000000 15 H 3.802326 2.369830 2.318585 3.045060 0.000000 16 H 3.038321 2.919555 3.256599 3.804342 2.097871 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 -1.248982 0.709302 -0.285101 2 6 0 -0.369710 1.416525 0.512945 3 6 0 -0.397074 -1.412456 0.510492 4 6 0 -1.261707 -0.686614 -0.286967 5 1 0 -1.834086 1.239514 -1.053544 6 1 0 -1.853038 -1.204513 -1.059302 7 1 0 -0.295891 -2.496879 0.365156 8 1 0 -0.249165 2.499471 0.370320 9 6 0 1.450712 -0.703335 -0.250050 10 1 0 1.988569 -1.254553 0.535697 11 1 0 1.292396 -1.256189 -1.187187 12 6 0 1.461220 0.679807 -0.254024 13 1 0 2.012530 1.227169 0.525160 14 1 0 1.310170 1.228885 -1.194772 15 1 0 -0.079449 1.047753 1.508658 16 1 0 -0.098793 -1.050027 1.506043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773563 3.8586774 2.4538085 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 142.2022619030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999316 0.000989 -0.000748 -0.036947 Ang= 4.24 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) = 0.111658623935 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173231 -0.001078729 -0.000067643 2 6 0.000285832 -0.000046185 0.000238379 3 6 0.000178861 -0.000283319 0.000266347 4 6 -0.000475799 0.001375662 0.000171050 5 1 -0.000021714 -0.000106705 0.000065607 6 1 -0.000016712 -0.000028971 -0.000127904 7 1 0.000056373 0.000051548 -0.000014309 8 1 0.000048685 -0.000008159 -0.000033282 9 6 -0.000161119 0.000098199 -0.000382172 10 1 0.000024751 0.000000248 0.000149805 11 1 0.000012397 -0.000092180 0.000124668 12 6 -0.000040722 -0.000093905 -0.000286684 13 1 -0.000007066 0.000011513 -0.000027226 14 1 -0.000040551 0.000089472 0.000014006 15 1 -0.000004006 0.000048320 0.000064844 16 1 -0.000012441 0.000063190 -0.000155485 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375662 RMS 0.000291570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001236822 RMS 0.000149255 Search for a saddle point. Step number 44 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 22 23 24 27 31 32 35 36 37 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09600 0.00025 0.00971 0.01136 0.01299 Eigenvalues --- 0.01719 0.01807 0.02635 0.02975 0.03242 Eigenvalues --- 0.03400 0.03527 0.03776 0.04413 0.04693 Eigenvalues --- 0.05077 0.05196 0.05541 0.06244 0.06743 Eigenvalues --- 0.06889 0.07847 0.08490 0.10237 0.11541 Eigenvalues --- 0.11830 0.15572 0.19787 0.30946 0.31062 Eigenvalues --- 0.31605 0.31824 0.32185 0.32323 0.32956 Eigenvalues --- 0.34093 0.38694 0.39893 0.42905 0.54340 Eigenvalues --- 0.58500 0.67151 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D3 R14 1 -0.61393 -0.54612 -0.17774 -0.17662 0.15760 D42 D6 A9 D24 D25 1 0.15286 -0.14245 0.13658 0.13600 0.12193 RFO step: Lambda0=4.197146659D-07 Lambda=-2.78065896D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02741297 RMS(Int)= 0.00041954 Iteration 2 RMS(Cart)= 0.00051911 RMS(Int)= 0.00013310 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61176 0.00020 0.00000 -0.00029 -0.00024 2.61152 R2 2.63801 0.00124 0.00000 0.00984 0.00995 2.64796 R3 2.08211 0.00010 0.00000 -0.00015 -0.00015 2.08196 R4 2.07668 0.00002 0.00000 0.00014 0.00014 2.07681 R5 4.00127 -0.00027 0.00000 0.01281 0.01279 4.01405 R6 2.08015 0.00000 0.00000 -0.00034 -0.00034 2.07981 R7 2.61191 -0.00004 0.00000 -0.00119 -0.00112 2.61080 R8 2.07641 0.00003 0.00000 0.00077 0.00077 2.07718 R9 4.00675 -0.00015 0.00000 -0.00513 -0.00518 4.00157 R10 2.07994 0.00005 0.00000 0.00045 0.00045 2.08039 R11 2.08247 0.00000 0.00000 -0.00052 -0.00052 2.08195 R12 2.07916 0.00000 0.00000 -0.00001 -0.00001 2.07914 R13 2.07778 0.00003 0.00000 0.00066 0.00066 2.07844 R14 2.61385 0.00001 0.00000 -0.00289 -0.00300 2.61085 R15 2.07928 -0.00001 0.00000 0.00001 0.00001 2.07929 R16 2.07811 -0.00004 0.00000 -0.00046 -0.00046 2.07765 A1 2.11561 -0.00010 0.00000 -0.00098 -0.00111 2.11449 A2 2.08784 -0.00001 0.00000 0.00168 0.00174 2.08958 A3 2.06625 0.00010 0.00000 -0.00042 -0.00037 2.06588 A4 2.09337 0.00000 0.00000 -0.00084 -0.00076 2.09260 A5 1.73445 -0.00008 0.00000 0.00693 0.00668 1.74113 A6 2.11606 0.00003 0.00000 0.00401 0.00399 2.12005 A7 1.77319 0.00009 0.00000 -0.00188 -0.00174 1.77145 A8 2.00272 -0.00001 0.00000 -0.00041 -0.00046 2.00226 A9 1.55387 -0.00007 0.00000 -0.01246 -0.01243 1.54144 A10 2.09390 -0.00004 0.00000 0.00068 0.00072 2.09462 A11 1.73410 -0.00002 0.00000 -0.00494 -0.00522 1.72888 A12 2.11586 0.00006 0.00000 0.00403 0.00403 2.11989 A13 1.77458 0.00004 0.00000 -0.00477 -0.00460 1.76998 A14 2.00387 -0.00004 0.00000 -0.00512 -0.00512 1.99875 A15 1.54894 0.00006 0.00000 0.01128 0.01131 1.56024 A16 2.11607 -0.00009 0.00000 -0.00329 -0.00340 2.11268 A17 2.06664 0.00000 0.00000 -0.00056 -0.00053 2.06611 A18 2.08661 0.00009 0.00000 0.00299 0.00303 2.08964 A19 1.57310 0.00004 0.00000 0.00072 0.00101 1.57411 A20 1.58287 0.00004 0.00000 0.01583 0.01608 1.59895 A21 1.91993 0.00006 0.00000 -0.00719 -0.00783 1.91211 A22 2.01216 0.00003 0.00000 -0.00114 -0.00121 2.01095 A23 2.09361 -0.00006 0.00000 0.00121 0.00126 2.09487 A24 2.09606 -0.00003 0.00000 -0.00380 -0.00376 2.09231 A25 1.91805 0.00022 0.00000 0.00739 0.00676 1.92481 A26 1.57447 -0.00010 0.00000 -0.00008 0.00015 1.57462 A27 1.58817 -0.00006 0.00000 -0.01270 -0.01241 1.57576 A28 2.09349 -0.00004 0.00000 -0.00168 -0.00160 2.09189 A29 2.09521 -0.00003 0.00000 0.00215 0.00217 2.09738 A30 2.01113 0.00005 0.00000 0.00169 0.00164 2.01277 D1 2.95034 -0.00005 0.00000 -0.01102 -0.01110 2.93923 D2 1.04300 -0.00011 0.00000 -0.01304 -0.01317 1.02983 D3 -0.60799 0.00001 0.00000 -0.00339 -0.00340 -0.61139 D4 -0.01268 0.00000 0.00000 -0.01277 -0.01279 -0.02547 D5 -1.92002 -0.00006 0.00000 -0.01479 -0.01486 -1.93488 D6 2.71218 0.00007 0.00000 -0.00514 -0.00508 2.70709 D7 0.00173 0.00002 0.00000 -0.00053 -0.00052 0.00121 D8 -2.96088 0.00001 0.00000 0.00467 0.00474 -2.95614 D9 2.96690 -0.00005 0.00000 0.00141 0.00136 2.96826 D10 0.00429 -0.00005 0.00000 0.00661 0.00662 0.01090 D11 -0.90876 -0.00005 0.00000 0.04944 0.04955 -0.85921 D12 -3.04080 -0.00001 0.00000 0.04959 0.04964 -2.99116 D13 1.23112 -0.00005 0.00000 0.04806 0.04811 1.27923 D14 -3.06227 -0.00005 0.00000 0.04852 0.04857 -3.01370 D15 1.08888 -0.00001 0.00000 0.04866 0.04867 1.13754 D16 -0.92240 -0.00006 0.00000 0.04713 0.04714 -0.87526 D17 1.21234 -0.00004 0.00000 0.05180 0.05183 1.26417 D18 -0.91970 0.00000 0.00000 0.05195 0.05193 -0.86777 D19 -2.93097 -0.00004 0.00000 0.05042 0.05040 -2.88057 D20 -2.95015 0.00003 0.00000 -0.00519 -0.00509 -2.95523 D21 0.01045 0.00003 0.00000 -0.01082 -0.01079 -0.00033 D22 -1.04115 0.00005 0.00000 -0.01404 -0.01388 -1.05503 D23 1.91945 0.00005 0.00000 -0.01966 -0.01958 1.89987 D24 0.60372 0.00012 0.00000 -0.00286 -0.00283 0.60088 D25 -2.71887 0.00011 0.00000 -0.00848 -0.00853 -2.72740 D26 3.03020 0.00007 0.00000 0.05343 0.05340 3.08360 D27 -1.24076 0.00010 0.00000 0.05244 0.05241 -1.18835 D28 0.89819 0.00011 0.00000 0.05347 0.05339 0.95158 D29 -1.09856 0.00003 0.00000 0.05081 0.05082 -1.04773 D30 0.91367 0.00006 0.00000 0.04982 0.04984 0.96351 D31 3.05262 0.00007 0.00000 0.05085 0.05082 3.10343 D32 0.91022 0.00000 0.00000 0.04768 0.04769 0.95791 D33 2.92245 0.00003 0.00000 0.04668 0.04670 2.96915 D34 -1.22179 0.00004 0.00000 0.04772 0.04768 -1.17411 D35 0.00604 0.00001 0.00000 -0.05845 -0.05841 -0.05237 D36 1.79150 0.00001 0.00000 -0.05445 -0.05449 1.73701 D37 -1.79754 -0.00005 0.00000 -0.04854 -0.04843 -1.84597 D38 -1.77903 -0.00005 0.00000 -0.05516 -0.05507 -1.83409 D39 0.00644 -0.00005 0.00000 -0.05116 -0.05115 -0.04471 D40 2.70058 -0.00011 0.00000 -0.04525 -0.04509 2.65549 D41 1.80465 0.00009 0.00000 -0.04528 -0.04535 1.75930 D42 -2.69307 0.00009 0.00000 -0.04128 -0.04144 -2.73451 D43 0.00107 0.00003 0.00000 -0.03537 -0.03537 -0.03430 Item Value Threshold Converged? Maximum Force 0.001237 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.098504 0.001800 NO RMS Displacement 0.027415 0.001200 NO Predicted change in Energy=-1.439466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323999 -0.848576 -0.472150 2 6 0 0.021583 -1.156873 -0.407611 3 6 0 -0.865712 1.529001 -0.393313 4 6 0 -1.764032 0.481759 -0.464384 5 1 0 -2.073575 -1.648491 -0.362274 6 1 0 -2.841070 0.676343 -0.338229 7 1 0 -1.226341 2.551378 -0.211875 8 1 0 0.337928 -2.193092 -0.223261 9 6 0 0.037991 1.067457 1.465254 10 1 0 0.731709 1.912482 1.341943 11 1 0 -0.889787 1.298300 2.008980 12 6 0 0.515522 -0.228708 1.438068 13 1 0 1.583636 -0.415144 1.250818 14 1 0 -0.011728 -1.023409 1.985092 15 1 0 0.780063 -0.523343 -0.892013 16 1 0 0.122642 1.471876 -0.874836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381957 0.000000 3 C 2.422626 2.828678 0.000000 4 C 1.401242 2.424203 1.381574 0.000000 5 H 1.101726 2.152541 3.399464 2.155042 0.000000 6 H 2.155184 3.400041 2.152232 1.101721 2.448362 7 H 3.411300 3.917494 1.099194 2.153183 4.287112 8 H 2.152132 1.099003 3.915564 3.410455 2.476139 9 C 3.046266 2.907841 2.117539 2.704410 3.895503 10 H 3.891055 3.603631 2.389544 3.396838 4.842984 11 H 3.309626 3.563479 2.413465 2.747467 3.963304 12 C 2.723418 2.124146 2.889862 3.052942 3.458386 13 H 3.407465 2.395946 3.533011 3.866941 4.183109 14 H 2.791175 2.396654 3.591781 3.366902 3.186231 15 H 2.170055 1.100590 2.677572 2.768667 3.112849 16 H 2.763951 2.671860 1.100896 2.169871 3.850036 6 7 8 9 10 6 H 0.000000 7 H 2.477715 0.000000 8 H 4.284029 4.995705 0.000000 9 C 3.419724 2.571638 3.684050 0.000000 10 H 4.137120 2.580019 4.411424 1.100234 0.000000 11 H 3.115081 2.572095 4.322037 1.099863 1.857796 12 C 3.903980 3.672231 2.578828 1.381600 2.154221 13 H 4.826431 4.340011 2.624079 2.152465 2.480307 14 H 4.036354 4.368186 2.523339 2.155092 3.096093 15 H 3.854676 3.733920 1.852234 2.939052 3.305472 16 H 3.115190 1.850567 3.728658 2.376288 2.340771 11 12 13 14 15 11 H 0.000000 12 C 2.152345 0.000000 13 H 3.102986 1.100313 0.000000 14 H 2.482316 1.099444 1.858583 0.000000 15 H 3.810846 2.363487 2.291105 3.025679 0.000000 16 H 3.061297 2.897562 3.195896 3.797854 2.100809 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 -1.277852 0.662695 -0.291598 2 6 0 -0.427462 1.410211 0.500779 3 6 0 -0.340544 -1.417036 0.524055 4 6 0 -1.234670 -0.737841 -0.280917 5 1 0 -1.884685 1.161797 -1.063900 6 1 0 -1.800749 -1.285095 -1.051538 7 1 0 -0.196363 -2.499020 0.394632 8 1 0 -0.341988 2.494281 0.341743 9 6 0 1.468459 -0.655281 -0.270432 10 1 0 2.040187 -1.215925 0.484101 11 1 0 1.307881 -1.181280 -1.222923 12 6 0 1.444232 0.725630 -0.234141 13 1 0 1.962713 1.261505 0.574997 14 1 0 1.297090 1.300211 -1.159874 15 1 0 -0.123729 1.066422 1.501205 16 1 0 -0.053348 -1.033162 1.515080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742582 3.8521194 2.4514584 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 142.1598355544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.001003 -0.000021 -0.017828 Ang= 2.05 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) = 0.111736720636 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000161099 0.003146465 0.000080924 2 6 -0.001327160 -0.000135321 -0.000595948 3 6 -0.000788967 0.000508436 -0.000240375 4 6 0.001875319 -0.003082244 0.000190222 5 1 0.000075579 0.000135424 0.000293239 6 1 0.000090539 -0.000078274 -0.000348763 7 1 -0.000157937 -0.000120604 0.000026544 8 1 0.000044765 -0.000006887 -0.000232593 9 6 0.000092987 0.000316271 0.000723118 10 1 -0.000199451 0.000081738 -0.000756203 11 1 0.000031165 0.000194834 -0.000138211 12 6 0.000663620 -0.000487211 0.000698292 13 1 0.000053023 -0.000153610 0.000395401 14 1 -0.000275613 -0.000097992 -0.000319138 15 1 -0.000264838 0.000203727 -0.000095812 16 1 -0.000074130 -0.000424753 0.000319303 ------------------------------------------------------------------- Cartesian Forces: Max 0.003146465 RMS 0.000785998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003351491 RMS 0.000446705 Search for a saddle point. Step number 45 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 23 24 26 31 32 35 36 37 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09816 0.00087 0.01073 0.01110 0.01293 Eigenvalues --- 0.01727 0.01839 0.02619 0.02977 0.03256 Eigenvalues --- 0.03412 0.03535 0.03842 0.04453 0.04708 Eigenvalues --- 0.05097 0.05209 0.05559 0.06228 0.06740 Eigenvalues --- 0.06890 0.07852 0.08496 0.10257 0.11361 Eigenvalues --- 0.11701 0.15583 0.19831 0.30946 0.31062 Eigenvalues --- 0.31604 0.31827 0.32188 0.32324 0.32957 Eigenvalues --- 0.34093 0.38765 0.39893 0.42992 0.54730 Eigenvalues --- 0.58481 0.67417 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D6 1 0.61038 0.54747 0.18414 0.17143 0.16592 D42 R14 D24 A9 D25 1 -0.15754 -0.15514 -0.13886 -0.13340 -0.12969 RFO step: Lambda0=6.120625747D-07 Lambda=-1.57691657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02296798 RMS(Int)= 0.00029456 Iteration 2 RMS(Cart)= 0.00036433 RMS(Int)= 0.00009219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61152 -0.00124 0.00000 -0.00032 -0.00030 2.61122 R2 2.64796 -0.00335 0.00000 -0.00702 -0.00694 2.64102 R3 2.08196 -0.00012 0.00000 0.00029 0.00029 2.08225 R4 2.07681 -0.00002 0.00000 -0.00020 -0.00020 2.07662 R5 4.01405 0.00059 0.00000 -0.00808 -0.00810 4.00595 R6 2.07981 -0.00002 0.00000 0.00029 0.00029 2.08011 R7 2.61080 -0.00061 0.00000 0.00034 0.00039 2.61119 R8 2.07718 -0.00006 0.00000 -0.00058 -0.00058 2.07660 R9 4.00157 -0.00004 0.00000 0.00253 0.00250 4.00406 R10 2.08039 -0.00018 0.00000 -0.00021 -0.00021 2.08018 R11 2.08195 -0.00014 0.00000 0.00019 0.00019 2.08214 R12 2.07914 0.00002 0.00000 -0.00002 -0.00002 2.07912 R13 2.07844 -0.00005 0.00000 -0.00040 -0.00040 2.07804 R14 2.61085 0.00060 0.00000 0.00249 0.00241 2.61326 R15 2.07929 0.00001 0.00000 -0.00021 -0.00021 2.07908 R16 2.07765 0.00004 0.00000 0.00032 0.00032 2.07797 A1 2.11449 0.00044 0.00000 0.00085 0.00076 2.11525 A2 2.08958 -0.00018 0.00000 -0.00152 -0.00147 2.08811 A3 2.06588 -0.00022 0.00000 0.00035 0.00039 2.06627 A4 2.09260 0.00011 0.00000 0.00174 0.00180 2.09441 A5 1.74113 0.00010 0.00000 -0.00691 -0.00708 1.73405 A6 2.12005 -0.00027 0.00000 -0.00375 -0.00377 2.11628 A7 1.77145 -0.00015 0.00000 0.00253 0.00264 1.77409 A8 2.00226 0.00007 0.00000 0.00040 0.00037 2.00263 A9 1.54144 0.00023 0.00000 0.00881 0.00883 1.55028 A10 2.09462 0.00015 0.00000 -0.00016 -0.00014 2.09449 A11 1.72888 0.00002 0.00000 0.00477 0.00458 1.73346 A12 2.11989 -0.00031 0.00000 -0.00380 -0.00381 2.11608 A13 1.76998 -0.00003 0.00000 0.00378 0.00389 1.77387 A14 1.99875 0.00021 0.00000 0.00378 0.00378 2.00253 A15 1.56024 -0.00014 0.00000 -0.00859 -0.00857 1.55167 A16 2.11268 0.00036 0.00000 0.00229 0.00222 2.11490 A17 2.06611 -0.00020 0.00000 0.00026 0.00028 2.06639 A18 2.08964 -0.00011 0.00000 -0.00134 -0.00132 2.08833 A19 1.57411 -0.00026 0.00000 -0.00067 -0.00048 1.57363 A20 1.59895 -0.00009 0.00000 -0.01241 -0.01224 1.58672 A21 1.91211 -0.00011 0.00000 0.00693 0.00648 1.91859 A22 2.01095 -0.00007 0.00000 0.00114 0.00109 2.01204 A23 2.09487 0.00025 0.00000 -0.00061 -0.00057 2.09430 A24 2.09231 0.00001 0.00000 0.00193 0.00197 2.09427 A25 1.92481 -0.00077 0.00000 -0.00528 -0.00571 1.91909 A26 1.57462 0.00038 0.00000 -0.00064 -0.00048 1.57414 A27 1.57576 0.00019 0.00000 0.00885 0.00905 1.58481 A28 2.09189 0.00018 0.00000 0.00223 0.00229 2.09418 A29 2.09738 -0.00001 0.00000 -0.00273 -0.00272 2.09465 A30 2.01277 -0.00008 0.00000 -0.00060 -0.00063 2.01214 D1 2.93923 0.00038 0.00000 0.01179 0.01173 2.95096 D2 1.02983 0.00045 0.00000 0.01267 0.01258 1.04241 D3 -0.61139 0.00017 0.00000 0.00730 0.00729 -0.60410 D4 -0.02547 0.00017 0.00000 0.01380 0.01378 -0.01169 D5 -1.93488 0.00024 0.00000 0.01468 0.01464 -1.92024 D6 2.70709 -0.00004 0.00000 0.00931 0.00934 2.71644 D7 0.00121 -0.00016 0.00000 -0.00158 -0.00157 -0.00036 D8 -2.95614 -0.00042 0.00000 -0.00894 -0.00890 -2.96503 D9 2.96826 0.00005 0.00000 -0.00375 -0.00379 2.96447 D10 0.01090 -0.00021 0.00000 -0.01111 -0.01111 -0.00021 D11 -0.85921 0.00020 0.00000 -0.04227 -0.04220 -0.90141 D12 -2.99116 0.00002 0.00000 -0.04318 -0.04314 -3.03430 D13 1.27923 0.00010 0.00000 -0.04263 -0.04258 1.23665 D14 -3.01370 0.00009 0.00000 -0.04254 -0.04250 -3.05619 D15 1.13754 -0.00009 0.00000 -0.04344 -0.04344 1.09410 D16 -0.87526 -0.00001 0.00000 -0.04290 -0.04288 -0.91814 D17 1.26417 -0.00002 0.00000 -0.04497 -0.04494 1.21923 D18 -0.86777 -0.00020 0.00000 -0.04587 -0.04589 -0.91366 D19 -2.88057 -0.00013 0.00000 -0.04532 -0.04533 -2.92590 D20 -2.95523 -0.00019 0.00000 0.00343 0.00350 -2.95173 D21 -0.00033 0.00006 0.00000 0.01106 0.01109 0.01075 D22 -1.05503 -0.00016 0.00000 0.01112 0.01123 -1.04380 D23 1.89987 0.00009 0.00000 0.01876 0.01881 1.91869 D24 0.60088 -0.00038 0.00000 0.00307 0.00308 0.60397 D25 -2.72740 -0.00013 0.00000 0.01071 0.01067 -2.71673 D26 3.08360 -0.00021 0.00000 -0.04278 -0.04281 3.04079 D27 -1.18835 -0.00030 0.00000 -0.04187 -0.04189 -1.23025 D28 0.95158 -0.00035 0.00000 -0.04341 -0.04347 0.90810 D29 -1.04773 -0.00005 0.00000 -0.04008 -0.04007 -1.08780 D30 0.96351 -0.00014 0.00000 -0.03918 -0.03916 0.92435 D31 3.10343 -0.00019 0.00000 -0.04072 -0.04074 3.06270 D32 0.95791 0.00013 0.00000 -0.03777 -0.03777 0.92015 D33 2.96915 0.00004 0.00000 -0.03687 -0.03685 2.93229 D34 -1.17411 -0.00001 0.00000 -0.03841 -0.03843 -1.21254 D35 -0.05237 0.00000 0.00000 0.04855 0.04858 -0.00379 D36 1.73701 0.00006 0.00000 0.04533 0.04530 1.78231 D37 -1.84597 0.00028 0.00000 0.04234 0.04241 -1.80356 D38 -1.83409 0.00027 0.00000 0.04506 0.04513 -1.78897 D39 -0.04471 0.00034 0.00000 0.04185 0.04185 -0.00287 D40 2.65549 0.00056 0.00000 0.03885 0.03896 2.69445 D41 1.75930 -0.00018 0.00000 0.03860 0.03855 1.79785 D42 -2.73451 -0.00012 0.00000 0.03538 0.03527 -2.69924 D43 -0.03430 0.00010 0.00000 0.03238 0.03238 -0.00192 Item Value Threshold Converged? Maximum Force 0.003351 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.085502 0.001800 NO RMS Displacement 0.022965 0.001200 NO Predicted change in Energy=-8.245586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316708 -0.848677 -0.471520 2 6 0 0.031045 -1.147404 -0.410737 3 6 0 -0.878173 1.530938 -0.388289 4 6 0 -1.766048 0.474641 -0.460644 5 1 0 -2.059205 -1.655007 -0.358979 6 1 0 -2.845373 0.660538 -0.340162 7 1 0 -1.248700 2.548441 -0.201322 8 1 0 0.357189 -2.182794 -0.239927 9 6 0 0.054142 1.069720 1.457689 10 1 0 0.765243 1.895906 1.308544 11 1 0 -0.862185 1.332023 2.006114 12 6 0 0.502003 -0.238571 1.445608 13 1 0 1.568941 -0.453083 1.284152 14 1 0 -0.056973 -1.016323 1.985789 15 1 0 0.781444 -0.501400 -0.891592 16 1 0 0.108189 1.482014 -0.874516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381800 0.000000 3 C 2.421117 2.828550 0.000000 4 C 1.397567 2.421377 1.381782 0.000000 5 H 1.101878 2.151625 3.397932 2.152133 0.000000 6 H 2.152161 3.398148 2.151694 1.101823 2.445436 7 H 3.408525 3.916742 1.098889 2.153031 4.283777 8 H 2.153007 1.098899 3.916624 3.408638 2.476226 9 C 3.046527 2.899515 2.118860 2.710575 3.897519 10 H 3.877613 3.571653 2.390243 3.399626 4.833955 11 H 3.331773 3.575833 2.402705 2.763507 3.993603 12 C 2.712070 2.119857 2.898142 3.047380 3.438403 13 H 3.400860 2.391621 3.566759 3.876486 4.160282 14 H 2.766479 2.401721 3.577591 3.336008 3.148775 15 H 2.167788 1.100746 2.671712 2.761900 3.111876 16 H 2.761314 2.671119 1.100782 2.167684 3.847632 6 7 8 9 10 6 H 0.000000 7 H 2.476452 0.000000 8 H 4.283805 4.996494 0.000000 9 C 3.436114 2.576107 3.681384 0.000000 10 H 4.157031 2.600282 4.381788 1.100223 0.000000 11 H 3.144668 2.549871 4.345747 1.099649 1.858249 12 C 3.899012 3.680322 2.577209 1.382878 2.155011 13 H 4.833706 4.376629 2.604431 2.154916 2.482796 14 H 3.999635 4.348702 2.546762 2.154719 3.100932 15 H 3.848113 3.728202 1.852497 2.918306 3.253911 16 H 3.111894 1.852459 3.727670 2.368984 2.317063 11 12 13 14 15 11 H 0.000000 12 C 2.154516 0.000000 13 H 3.101324 1.100200 0.000000 14 H 2.482641 1.099613 1.858261 0.000000 15 H 3.802586 2.368475 2.314379 3.040956 0.000000 16 H 3.043379 2.915215 3.246266 3.801357 2.094635 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 -1.256428 0.696219 -0.287099 2 6 0 -0.386813 1.414139 0.511482 3 6 0 -0.380759 -1.414404 0.513077 4 6 0 -1.253666 -0.701346 -0.286237 5 1 0 -1.845439 1.218471 -1.058108 6 1 0 -1.840699 -1.226961 -1.056390 7 1 0 -0.267269 -2.498299 0.372188 8 1 0 -0.277363 2.498183 0.368485 9 6 0 1.456682 -0.689140 -0.253324 10 1 0 2.003080 -1.240081 0.526678 11 1 0 1.300948 -1.237278 -1.193814 12 6 0 1.455397 0.693735 -0.250799 13 1 0 1.998560 1.242703 0.532813 14 1 0 1.300486 1.245360 -1.189342 15 1 0 -0.091815 1.048660 1.506993 16 1 0 -0.086970 -1.045969 1.507896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763269 3.8582660 2.4540835 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 142.1991678882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000761 0.000068 0.012568 Ang= -1.44 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) = 0.111654908593 A.U. after 13 cycles NFock= 12 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 -0.000033389 -0.000000715 0.000004899 2 6 -0.000009920 0.000000974 -0.000033353 3 6 0.000009308 0.000080825 -0.000044107 4 6 0.000005452 -0.000111124 -0.000015107 5 1 0.000008776 0.000018923 0.000004958 6 1 -0.000005541 -0.000002744 0.000003210 7 1 -0.000008526 0.000000146 0.000007167 8 1 -0.000002249 0.000013631 0.000002276 9 6 0.000040698 -0.000023949 0.000055290 10 1 -0.000007296 0.000001325 -0.000026309 11 1 0.000004230 0.000021728 -0.000004112 12 6 -0.000002472 0.000016608 0.000032266 13 1 0.000002036 -0.000012300 0.000012791 14 1 -0.000008931 -0.000011043 -0.000008830 15 1 0.000000482 0.000007463 -0.000010699 16 1 0.000007345 0.000000252 0.000019663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111124 RMS 0.000026388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069955 RMS 0.000012790 Search for a saddle point. Step number 46 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 22 23 24 27 31 32 35 36 37 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09957 0.00104 0.01047 0.01101 0.01238 Eigenvalues --- 0.01723 0.01888 0.02605 0.02965 0.03255 Eigenvalues --- 0.03416 0.03531 0.03811 0.04465 0.04688 Eigenvalues --- 0.05089 0.05169 0.05551 0.06223 0.06737 Eigenvalues --- 0.06884 0.07858 0.08483 0.10271 0.11387 Eigenvalues --- 0.11760 0.15572 0.19819 0.30946 0.31062 Eigenvalues --- 0.31610 0.31826 0.32195 0.32328 0.32959 Eigenvalues --- 0.34096 0.38921 0.39895 0.43253 0.55047 Eigenvalues --- 0.58586 0.67703 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D42 1 -0.61019 -0.54728 -0.18254 -0.17545 0.15591 D6 R14 D24 A9 D25 1 -0.15574 0.15551 0.14001 0.13267 0.12068 RFO step: Lambda0=1.433676607D-08 Lambda=-7.38641348D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271266 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 -0.00001 0.00000 0.00025 0.00025 2.61148 R2 2.64102 -0.00005 0.00000 0.00004 0.00004 2.64106 R3 2.08225 -0.00002 0.00000 -0.00014 -0.00014 2.08211 R4 2.07662 -0.00001 0.00000 -0.00002 -0.00002 2.07660 R5 4.00595 0.00003 0.00000 -0.00164 -0.00164 4.00431 R6 2.08011 0.00001 0.00000 0.00004 0.00004 2.08014 R7 2.61119 0.00007 0.00000 0.00022 0.00022 2.61141 R8 2.07660 0.00000 0.00000 0.00002 0.00002 2.07662 R9 4.00406 0.00003 0.00000 0.00098 0.00098 4.00504 R10 2.08018 0.00000 0.00000 -0.00005 -0.00005 2.08013 R11 2.08214 0.00001 0.00000 0.00000 0.00000 2.08214 R12 2.07912 0.00000 0.00000 0.00000 0.00000 2.07912 R13 2.07804 0.00000 0.00000 0.00002 0.00002 2.07806 R14 2.61326 0.00000 0.00000 -0.00009 -0.00009 2.61317 R15 2.07908 0.00000 0.00000 0.00005 0.00005 2.07913 R16 2.07797 0.00001 0.00000 0.00006 0.00006 2.07803 A1 2.11525 -0.00001 0.00000 -0.00041 -0.00041 2.11484 A2 2.08811 0.00001 0.00000 0.00026 0.00026 2.08838 A3 2.06627 0.00000 0.00000 0.00014 0.00014 2.06642 A4 2.09441 -0.00001 0.00000 -0.00008 -0.00008 2.09433 A5 1.73405 0.00001 0.00000 -0.00032 -0.00032 1.73373 A6 2.11628 0.00000 0.00000 0.00008 0.00008 2.11636 A7 1.77409 -0.00001 0.00000 -0.00039 -0.00039 1.77370 A8 2.00263 0.00000 0.00000 -0.00012 -0.00012 2.00251 A9 1.55028 0.00000 0.00000 0.00104 0.00104 1.55132 A10 2.09449 0.00001 0.00000 -0.00033 -0.00033 2.09416 A11 1.73346 -0.00001 0.00000 0.00068 0.00068 1.73415 A12 2.11608 0.00000 0.00000 0.00044 0.00044 2.11652 A13 1.77387 0.00000 0.00000 -0.00018 -0.00017 1.77370 A14 2.00253 0.00000 0.00000 -0.00003 -0.00003 2.00249 A15 1.55167 -0.00001 0.00000 -0.00071 -0.00071 1.55097 A16 2.11490 0.00001 0.00000 0.00015 0.00015 2.11505 A17 2.06639 -0.00001 0.00000 0.00010 0.00010 2.06649 A18 2.08833 0.00000 0.00000 -0.00022 -0.00022 2.08811 A19 1.57363 -0.00001 0.00000 0.00101 0.00101 1.57464 A20 1.58672 0.00000 0.00000 -0.00143 -0.00142 1.58529 A21 1.91859 0.00000 0.00000 0.00027 0.00026 1.91885 A22 2.01204 -0.00001 0.00000 0.00000 0.00000 2.01204 A23 2.09430 0.00001 0.00000 -0.00020 -0.00020 2.09410 A24 2.09427 0.00000 0.00000 0.00026 0.00026 2.09453 A25 1.91909 -0.00001 0.00000 -0.00024 -0.00025 1.91885 A26 1.57414 0.00001 0.00000 -0.00097 -0.00096 1.57318 A27 1.58481 -0.00001 0.00000 0.00167 0.00167 1.58648 A28 2.09418 0.00000 0.00000 0.00015 0.00015 2.09433 A29 2.09465 0.00001 0.00000 -0.00015 -0.00015 2.09450 A30 2.01214 -0.00001 0.00000 -0.00020 -0.00020 2.01194 D1 2.95096 0.00000 0.00000 0.00003 0.00003 2.95100 D2 1.04241 0.00001 0.00000 0.00075 0.00075 1.04316 D3 -0.60410 0.00000 0.00000 -0.00031 -0.00031 -0.60441 D4 -0.01169 0.00000 0.00000 0.00006 0.00006 -0.01162 D5 -1.92024 0.00001 0.00000 0.00078 0.00078 -1.91946 D6 2.71644 0.00000 0.00000 -0.00028 -0.00028 2.71616 D7 -0.00036 -0.00001 0.00000 0.00082 0.00082 0.00046 D8 -2.96503 0.00000 0.00000 0.00063 0.00063 -2.96440 D9 2.96447 0.00000 0.00000 0.00080 0.00080 2.96527 D10 -0.00021 0.00000 0.00000 0.00061 0.00061 0.00040 D11 -0.90141 -0.00001 0.00000 -0.00527 -0.00527 -0.90668 D12 -3.03430 -0.00001 0.00000 -0.00497 -0.00497 -3.03926 D13 1.23665 -0.00001 0.00000 -0.00476 -0.00476 1.23188 D14 -3.05619 0.00000 0.00000 -0.00494 -0.00494 -3.06113 D15 1.09410 -0.00001 0.00000 -0.00464 -0.00464 1.08947 D16 -0.91814 0.00000 0.00000 -0.00443 -0.00443 -0.92257 D17 1.21923 -0.00001 0.00000 -0.00502 -0.00502 1.21421 D18 -0.91366 -0.00001 0.00000 -0.00472 -0.00472 -0.91838 D19 -2.92590 0.00000 0.00000 -0.00451 -0.00451 -2.93042 D20 -2.95173 0.00000 0.00000 0.00078 0.00078 -2.95096 D21 0.01075 0.00000 0.00000 0.00100 0.00100 0.01176 D22 -1.04380 0.00000 0.00000 0.00090 0.00090 -1.04290 D23 1.91869 0.00000 0.00000 0.00113 0.00113 1.91981 D24 0.60397 -0.00001 0.00000 0.00058 0.00058 0.60454 D25 -2.71673 -0.00001 0.00000 0.00080 0.00080 -2.71593 D26 3.04079 -0.00001 0.00000 -0.00490 -0.00490 3.03589 D27 -1.23025 -0.00002 0.00000 -0.00490 -0.00490 -1.23515 D28 0.90810 -0.00001 0.00000 -0.00518 -0.00518 0.90293 D29 -1.08780 0.00000 0.00000 -0.00507 -0.00507 -1.09287 D30 0.92435 -0.00001 0.00000 -0.00507 -0.00507 0.91928 D31 3.06270 -0.00001 0.00000 -0.00534 -0.00534 3.05735 D32 0.92015 0.00000 0.00000 -0.00527 -0.00527 0.91488 D33 2.93229 -0.00001 0.00000 -0.00527 -0.00527 2.92703 D34 -1.21254 -0.00001 0.00000 -0.00555 -0.00555 -1.21809 D35 -0.00379 0.00000 0.00000 0.00598 0.00598 0.00219 D36 1.78231 0.00000 0.00000 0.00468 0.00468 1.78698 D37 -1.80356 0.00000 0.00000 0.00412 0.00412 -1.79945 D38 -1.78897 0.00001 0.00000 0.00464 0.00464 -1.78433 D39 -0.00287 0.00001 0.00000 0.00334 0.00334 0.00047 D40 2.69445 0.00002 0.00000 0.00278 0.00278 2.69723 D41 1.79785 -0.00001 0.00000 0.00449 0.00449 1.80234 D42 -2.69924 0.00000 0.00000 0.00319 0.00319 -2.69605 D43 -0.00192 0.00000 0.00000 0.00263 0.00263 0.00071 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009663 0.001800 NO RMS Displacement 0.002713 0.001200 NO Predicted change in Energy=-3.620558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316063 -0.849198 -0.471949 2 6 0 0.032178 -1.146269 -0.410850 3 6 0 -0.879657 1.531015 -0.387992 4 6 0 -1.766558 0.473747 -0.460379 5 1 0 -2.057738 -1.656293 -0.360193 6 1 0 -2.845997 0.658758 -0.339561 7 1 0 -1.251417 2.547844 -0.199746 8 1 0 0.359497 -2.181369 -0.240595 9 6 0 0.056255 1.070098 1.456835 10 1 0 0.769827 1.893743 1.305462 11 1 0 -0.858639 1.336297 2.005800 12 6 0 0.500126 -0.239513 1.446281 13 1 0 1.566705 -0.457536 1.286977 14 1 0 -0.062086 -1.015089 1.986299 15 1 0 0.781983 -0.499206 -0.891250 16 1 0 0.106414 1.483933 -0.874930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381933 0.000000 3 C 2.421345 2.828394 0.000000 4 C 1.397591 2.421230 1.381901 0.000000 5 H 1.101805 2.151845 3.398173 2.152183 0.000000 6 H 2.152244 3.398102 2.151666 1.101823 2.445658 7 H 3.408543 3.916458 1.098901 2.152946 4.283767 8 H 2.153069 1.098889 3.916506 3.408527 2.476496 9 C 3.047484 2.898467 2.119378 2.711824 3.899201 10 H 3.877351 3.568126 2.391685 3.401152 4.834489 11 H 3.335395 3.577273 2.401790 2.765926 3.998919 12 C 2.711063 2.118990 2.898815 3.046629 3.437045 13 H 3.399643 2.389925 3.569950 3.877007 4.157736 14 H 2.764590 2.402586 3.576077 3.332880 3.146393 15 H 2.167973 1.100764 2.671351 2.761766 3.112055 16 H 2.762125 2.671861 1.100755 2.168030 3.848315 6 7 8 9 10 6 H 0.000000 7 H 2.476061 0.000000 8 H 4.283843 4.996215 0.000000 9 C 3.437922 2.576431 3.680389 0.000000 10 H 4.159985 2.603637 4.377808 1.100222 0.000000 11 H 3.147915 2.546871 4.347886 1.099661 1.858258 12 C 3.897776 3.680579 2.576070 1.382828 2.154843 13 H 4.833599 4.380007 2.600467 2.154989 2.482714 14 H 3.995191 4.346008 2.548921 2.154610 3.101116 15 H 3.848049 3.727922 1.852436 2.915974 3.248368 16 H 3.111955 1.852426 3.728387 2.368735 2.315637 11 12 13 14 15 11 H 0.000000 12 C 2.154641 0.000000 13 H 3.101103 1.100229 0.000000 14 H 2.482718 1.099646 1.858193 0.000000 15 H 3.801790 2.368742 2.315642 3.042840 0.000000 16 H 3.041666 2.917756 3.252014 3.802649 2.095114 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 -1.255461 0.698573 -0.286358 2 6 0 -0.383877 1.413873 0.512658 3 6 0 -0.383380 -1.414521 0.511902 4 6 0 -1.254968 -0.699018 -0.286872 5 1 0 -1.844008 1.222642 -1.056383 6 1 0 -1.842821 -1.223016 -1.057501 7 1 0 -0.271440 -2.498338 0.369100 8 1 0 -0.272506 2.497876 0.370919 9 6 0 1.456612 -0.690886 -0.251344 10 1 0 2.001805 -1.239370 0.531228 11 1 0 1.302234 -1.242024 -1.190317 12 6 0 1.455388 0.691940 -0.252873 13 1 0 1.999906 1.243341 0.528128 14 1 0 1.299368 1.240691 -1.192953 15 1 0 -0.089128 1.046775 1.507668 16 1 0 -0.089295 -1.048338 1.507435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765827 3.8581001 2.4540675 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 142.1985255656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000094 -0.000038 0.000721 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654813241 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.000032274 0.000175107 -0.000012391 2 6 -0.000065551 -0.000018595 0.000028942 3 6 -0.000015988 0.000004941 0.000041402 4 6 0.000101047 -0.000103876 -0.000022368 5 1 -0.000000481 -0.000008526 0.000013710 6 1 -0.000005478 -0.000014566 0.000006145 7 1 0.000002728 0.000004124 -0.000007514 8 1 -0.000007517 -0.000010554 -0.000012597 9 6 -0.000069466 0.000099633 0.000003572 10 1 -0.000022752 0.000008593 -0.000020926 11 1 0.000011612 0.000002936 -0.000005098 12 6 0.000056459 -0.000124898 -0.000021164 13 1 0.000011329 0.000010385 0.000023067 14 1 0.000000532 -0.000005046 -0.000008889 15 1 -0.000020935 0.000014049 -0.000005333 16 1 -0.000007814 -0.000033707 -0.000000559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175107 RMS 0.000045578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140902 RMS 0.000024697 Search for a saddle point. Step number 47 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 22 23 24 27 31 32 35 36 37 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10105 0.00158 0.00927 0.01119 0.01230 Eigenvalues --- 0.01747 0.01958 0.02579 0.02958 0.03259 Eigenvalues --- 0.03417 0.03526 0.03796 0.04511 0.04674 Eigenvalues --- 0.05089 0.05208 0.05526 0.06218 0.06743 Eigenvalues --- 0.06873 0.07874 0.08480 0.10321 0.11390 Eigenvalues --- 0.11783 0.15568 0.19891 0.30946 0.31064 Eigenvalues --- 0.31631 0.31826 0.32202 0.32331 0.32976 Eigenvalues --- 0.34099 0.39054 0.39897 0.43629 0.55365 Eigenvalues --- 0.58749 0.68063 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D42 1 -0.60643 -0.54898 -0.18170 -0.17382 0.15779 R14 D6 D24 A9 D25 1 0.15501 -0.15124 0.14111 0.13273 0.12204 RFO step: Lambda0=2.254033993D-08 Lambda=-4.21238384D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085793 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 -0.00007 0.00000 -0.00021 -0.00021 2.61127 R2 2.64106 -0.00014 0.00000 -0.00029 -0.00029 2.64077 R3 2.08211 0.00001 0.00000 0.00009 0.00009 2.08220 R4 2.07660 0.00001 0.00000 -0.00002 -0.00002 2.07658 R5 4.00431 -0.00001 0.00000 0.00067 0.00067 4.00498 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61141 -0.00004 0.00000 -0.00010 -0.00010 2.61131 R8 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R9 4.00504 -0.00004 0.00000 -0.00022 -0.00022 4.00482 R10 2.08013 -0.00001 0.00000 0.00002 0.00002 2.08015 R11 2.08214 0.00000 0.00000 0.00005 0.00005 2.08220 R12 2.07912 -0.00001 0.00000 -0.00002 -0.00002 2.07910 R13 2.07806 -0.00001 0.00000 -0.00006 -0.00006 2.07800 R14 2.61317 0.00011 0.00000 0.00023 0.00023 2.61339 R15 2.07913 0.00001 0.00000 -0.00003 -0.00003 2.07910 R16 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 A1 2.11484 0.00003 0.00000 0.00030 0.00030 2.11514 A2 2.08838 -0.00002 0.00000 -0.00025 -0.00025 2.08813 A3 2.06642 -0.00001 0.00000 -0.00009 -0.00009 2.06633 A4 2.09433 0.00001 0.00000 0.00014 0.00014 2.09447 A5 1.73373 0.00000 0.00000 -0.00009 -0.00009 1.73364 A6 2.11636 -0.00003 0.00000 -0.00034 -0.00034 2.11602 A7 1.77370 0.00000 0.00000 0.00035 0.00035 1.77405 A8 2.00251 0.00001 0.00000 0.00018 0.00018 2.00269 A9 1.55132 0.00001 0.00000 -0.00025 -0.00025 1.55107 A10 2.09416 0.00001 0.00000 0.00028 0.00028 2.09444 A11 1.73415 0.00000 0.00000 -0.00038 -0.00038 1.73376 A12 2.11652 -0.00002 0.00000 -0.00049 -0.00049 2.11602 A13 1.77370 0.00000 0.00000 0.00029 0.00029 1.77399 A14 2.00249 0.00001 0.00000 0.00020 0.00020 2.00269 A15 1.55097 0.00001 0.00000 0.00012 0.00012 1.55109 A16 2.11505 0.00002 0.00000 0.00005 0.00005 2.11510 A17 2.06649 -0.00002 0.00000 -0.00023 -0.00023 2.06626 A18 2.08811 0.00000 0.00000 0.00014 0.00014 2.08825 A19 1.57464 -0.00001 0.00000 -0.00084 -0.00084 1.57379 A20 1.58529 0.00000 0.00000 0.00041 0.00041 1.58570 A21 1.91885 -0.00001 0.00000 0.00010 0.00010 1.91895 A22 2.01204 -0.00001 0.00000 -0.00009 -0.00009 2.01195 A23 2.09410 0.00001 0.00000 0.00019 0.00019 2.09429 A24 2.09453 0.00000 0.00000 0.00002 0.00002 2.09456 A25 1.91885 -0.00004 0.00000 -0.00012 -0.00012 1.91873 A26 1.57318 0.00003 0.00000 0.00080 0.00080 1.57398 A27 1.58648 0.00001 0.00000 -0.00074 -0.00074 1.58573 A28 2.09433 0.00000 0.00000 -0.00005 -0.00005 2.09428 A29 2.09450 0.00000 0.00000 0.00001 0.00001 2.09451 A30 2.01194 0.00000 0.00000 0.00008 0.00008 2.01202 D1 2.95100 0.00002 0.00000 0.00052 0.00052 2.95152 D2 1.04316 0.00002 0.00000 0.00010 0.00010 1.04325 D3 -0.60441 0.00001 0.00000 0.00052 0.00052 -0.60389 D4 -0.01162 0.00001 0.00000 0.00079 0.00079 -0.01084 D5 -1.91946 0.00001 0.00000 0.00036 0.00036 -1.91910 D6 2.71616 0.00000 0.00000 0.00079 0.00079 2.71695 D7 0.00046 0.00000 0.00000 -0.00055 -0.00055 -0.00009 D8 -2.96440 -0.00001 0.00000 -0.00032 -0.00032 -2.96473 D9 2.96527 0.00000 0.00000 -0.00083 -0.00083 2.96444 D10 0.00040 0.00000 0.00000 -0.00060 -0.00060 -0.00019 D11 -0.90668 0.00003 0.00000 0.00165 0.00165 -0.90503 D12 -3.03926 0.00002 0.00000 0.00138 0.00138 -3.03788 D13 1.23188 0.00002 0.00000 0.00130 0.00130 1.23318 D14 -3.06113 0.00001 0.00000 0.00141 0.00141 -3.05973 D15 1.08947 0.00001 0.00000 0.00114 0.00114 1.09061 D16 -0.92257 0.00001 0.00000 0.00106 0.00106 -0.92152 D17 1.21421 0.00000 0.00000 0.00125 0.00125 1.21546 D18 -0.91838 -0.00001 0.00000 0.00098 0.00098 -0.91739 D19 -2.93042 -0.00001 0.00000 0.00090 0.00090 -2.92952 D20 -2.95096 -0.00001 0.00000 -0.00030 -0.00030 -2.95126 D21 0.01176 -0.00001 0.00000 -0.00058 -0.00058 0.01118 D22 -1.04290 -0.00001 0.00000 -0.00011 -0.00011 -1.04301 D23 1.91981 -0.00001 0.00000 -0.00038 -0.00038 1.91943 D24 0.60454 -0.00001 0.00000 -0.00030 -0.00030 0.60424 D25 -2.71593 -0.00001 0.00000 -0.00058 -0.00058 -2.71650 D26 3.03589 0.00000 0.00000 0.00139 0.00139 3.03728 D27 -1.23515 -0.00001 0.00000 0.00129 0.00129 -1.23385 D28 0.90293 -0.00001 0.00000 0.00152 0.00152 0.90445 D29 -1.09287 0.00001 0.00000 0.00165 0.00165 -1.09122 D30 0.91928 0.00000 0.00000 0.00155 0.00155 0.92083 D31 3.05735 0.00000 0.00000 0.00178 0.00178 3.05914 D32 0.91488 0.00002 0.00000 0.00190 0.00190 0.91678 D33 2.92703 0.00001 0.00000 0.00180 0.00180 2.92883 D34 -1.21809 0.00001 0.00000 0.00203 0.00203 -1.21605 D35 0.00219 -0.00001 0.00000 -0.00186 -0.00186 0.00032 D36 1.78698 0.00000 0.00000 -0.00096 -0.00096 1.78602 D37 -1.79945 0.00000 0.00000 -0.00085 -0.00085 -1.80029 D38 -1.78433 0.00000 0.00000 -0.00097 -0.00097 -1.78530 D39 0.00047 0.00002 0.00000 -0.00007 -0.00007 0.00040 D40 2.69723 0.00002 0.00000 0.00005 0.00005 2.69727 D41 1.80234 -0.00001 0.00000 -0.00127 -0.00127 1.80107 D42 -2.69605 0.00000 0.00000 -0.00036 -0.00037 -2.69641 D43 0.00071 0.00000 0.00000 -0.00025 -0.00025 0.00046 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003197 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-1.993516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316133 -0.848851 -0.471696 2 6 0 0.031862 -1.146600 -0.410917 3 6 0 -0.879204 1.531130 -0.388103 4 6 0 -1.766259 0.474060 -0.460480 5 1 0 -2.058041 -1.655687 -0.359138 6 1 0 -2.845722 0.659124 -0.339696 7 1 0 -1.250542 2.548202 -0.200436 8 1 0 0.358831 -2.181837 -0.240894 9 6 0 0.055534 1.069879 1.457100 10 1 0 0.768135 1.894403 1.306010 11 1 0 -0.859763 1.334978 2.005860 12 6 0 0.500738 -0.239403 1.446172 13 1 0 1.567522 -0.456274 1.286770 14 1 0 -0.060738 -1.015699 1.985903 15 1 0 0.781632 -0.499617 -0.891488 16 1 0 0.106977 1.483152 -0.874760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381825 0.000000 3 C 2.421199 2.828568 0.000000 4 C 1.397438 2.421205 1.381847 0.000000 5 H 1.101853 2.151637 3.397984 2.152029 0.000000 6 H 2.151989 3.397970 2.151728 1.101852 2.445234 7 H 3.408497 3.916685 1.098884 2.153056 4.283681 8 H 2.153051 1.098878 3.916698 3.408521 2.476305 9 C 3.046842 2.898763 2.119260 2.711281 3.898029 10 H 3.876835 3.568982 2.390755 3.400149 4.833541 11 H 3.334016 3.576875 2.402064 2.765095 3.996644 12 C 2.711211 2.119347 2.898895 3.046905 3.436910 13 H 3.400263 2.391013 3.569515 3.877177 4.158402 14 H 2.764715 2.402177 3.576608 3.333613 3.146111 15 H 2.167673 1.100768 2.671274 2.761442 3.111854 16 H 2.761510 2.671401 1.100768 2.167696 3.847788 6 7 8 9 10 6 H 0.000000 7 H 2.476411 0.000000 8 H 4.283688 4.996498 0.000000 9 C 3.437221 2.576567 3.680873 0.000000 10 H 4.158633 2.602285 4.379060 1.100213 0.000000 11 H 3.146816 2.548011 4.347512 1.099629 1.858171 12 C 3.898137 3.680902 2.576699 1.382948 2.155058 13 H 4.833863 4.379513 2.602357 2.155055 2.482955 14 H 3.996195 4.347079 2.548439 2.154713 3.101286 15 H 3.847708 3.727799 1.852538 2.916573 3.249693 16 H 3.111872 1.852540 3.727916 2.368757 2.315602 11 12 13 14 15 11 H 0.000000 12 C 2.154736 0.000000 13 H 3.101191 1.100214 0.000000 14 H 2.482845 1.099636 1.858219 0.000000 15 H 3.801913 2.368811 2.316097 3.042253 0.000000 16 H 3.042123 2.917014 3.250657 3.802075 2.094471 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 -1.254850 0.698977 -0.286644 2 6 0 -0.383488 1.414317 0.512389 3 6 0 -0.384046 -1.414251 0.512212 4 6 0 -1.255179 -0.698461 -0.286708 5 1 0 -1.842528 1.223079 -1.057379 6 1 0 -1.843274 -1.222154 -1.057401 7 1 0 -0.272796 -2.498218 0.370139 8 1 0 -0.271903 2.498279 0.370586 9 6 0 1.455870 -0.691720 -0.251936 10 1 0 2.000407 -1.241688 0.530038 11 1 0 1.300629 -1.241830 -1.191330 12 6 0 1.456130 0.691228 -0.252186 13 1 0 2.001194 1.241268 0.529372 14 1 0 1.300661 1.241014 -1.191741 15 1 0 -0.089229 1.047088 1.507500 16 1 0 -0.089788 -1.047383 1.507455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762945 3.8584431 2.4541706 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 142.1999113539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000044 0.000268 Ang= 0.03 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) = 0.111654667753 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000018206 -0.000064780 0.000006244 2 6 0.000030650 0.000011606 -0.000012197 3 6 0.000003091 -0.000002636 -0.000020991 4 6 -0.000039831 0.000041057 0.000008364 5 1 -0.000002187 0.000002108 -0.000009918 6 1 0.000004366 0.000007456 0.000000816 7 1 0.000000437 -0.000002341 0.000002002 8 1 -0.000000010 0.000000988 0.000008363 9 6 0.000024226 -0.000041178 0.000009404 10 1 0.000009249 -0.000003300 0.000005814 11 1 -0.000006844 -0.000003182 0.000000077 12 6 -0.000020990 0.000051826 0.000003637 13 1 -0.000005868 0.000000282 -0.000011648 14 1 0.000005221 0.000000765 0.000004520 15 1 0.000011720 -0.000008197 0.000001801 16 1 0.000004975 0.000009525 0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064780 RMS 0.000018318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052880 RMS 0.000010133 Search for a saddle point. Step number 48 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 22 23 24 27 31 32 35 36 37 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10231 -0.00070 0.01034 0.01097 0.01229 Eigenvalues --- 0.01756 0.02024 0.02600 0.02951 0.03259 Eigenvalues --- 0.03417 0.03528 0.03787 0.04557 0.04673 Eigenvalues --- 0.05081 0.05214 0.05514 0.06215 0.06756 Eigenvalues --- 0.06865 0.07867 0.08465 0.10376 0.11405 Eigenvalues --- 0.11786 0.15571 0.19939 0.30946 0.31066 Eigenvalues --- 0.31653 0.31827 0.32207 0.32332 0.32997 Eigenvalues --- 0.34100 0.39142 0.39899 0.43977 0.55679 Eigenvalues --- 0.58841 0.68351 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D42 1 -0.60437 -0.54897 -0.18362 -0.17334 0.15850 R14 D6 D24 A9 D25 1 0.15515 -0.15256 0.14268 0.13198 0.12172 RFO step: Lambda0=3.981093892D-09 Lambda=-6.99656271D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08050795 RMS(Int)= 0.00351577 Iteration 2 RMS(Cart)= 0.00438945 RMS(Int)= 0.00108583 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00108583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61127 0.00003 0.00000 0.00730 0.00773 2.61900 R2 2.64077 0.00005 0.00000 0.01068 0.01165 2.65243 R3 2.08220 0.00000 0.00000 -0.00269 -0.00269 2.07951 R4 2.07658 0.00000 0.00000 0.00143 0.00143 2.07801 R5 4.00498 0.00000 0.00000 0.00477 0.00448 4.00947 R6 2.08015 0.00000 0.00000 -0.00100 -0.00100 2.07915 R7 2.61131 0.00001 0.00000 0.00399 0.00455 2.61586 R8 2.07659 0.00000 0.00000 0.00012 0.00012 2.07671 R9 4.00482 0.00002 0.00000 -0.02582 -0.02621 3.97861 R10 2.08015 0.00000 0.00000 0.00092 0.00092 2.08107 R11 2.08220 0.00000 0.00000 -0.00291 -0.00291 2.07929 R12 2.07910 0.00000 0.00000 0.00170 0.00170 2.08080 R13 2.07800 0.00000 0.00000 0.00268 0.00268 2.08068 R14 2.61339 -0.00005 0.00000 -0.00717 -0.00812 2.60528 R15 2.07910 0.00000 0.00000 -0.00043 -0.00043 2.07867 R16 2.07801 0.00000 0.00000 0.00051 0.00051 2.07852 A1 2.11514 -0.00002 0.00000 -0.00586 -0.00692 2.10822 A2 2.08813 0.00001 0.00000 0.00596 0.00649 2.09463 A3 2.06633 0.00000 0.00000 0.00031 0.00077 2.06709 A4 2.09447 -0.00001 0.00000 -0.01372 -0.01296 2.08151 A5 1.73364 0.00000 0.00000 0.02556 0.02344 1.75708 A6 2.11602 0.00001 0.00000 0.01979 0.01945 2.13547 A7 1.77405 0.00000 0.00000 -0.01362 -0.01234 1.76171 A8 2.00269 0.00000 0.00000 -0.00743 -0.00762 1.99508 A9 1.55107 -0.00001 0.00000 -0.00827 -0.00821 1.54286 A10 2.09444 -0.00001 0.00000 -0.00004 0.00058 2.09502 A11 1.73376 0.00000 0.00000 -0.00751 -0.00967 1.72410 A12 2.11602 0.00001 0.00000 0.00639 0.00615 2.12218 A13 1.77399 0.00000 0.00000 0.00281 0.00410 1.77808 A14 2.00269 0.00000 0.00000 -0.00685 -0.00698 1.99571 A15 1.55109 -0.00001 0.00000 0.00670 0.00703 1.55812 A16 2.11510 -0.00001 0.00000 -0.00767 -0.00864 2.10646 A17 2.06626 0.00001 0.00000 0.00965 0.01004 2.07630 A18 2.08825 0.00000 0.00000 -0.00152 -0.00103 2.08722 A19 1.57379 0.00000 0.00000 -0.00758 -0.00538 1.56841 A20 1.58570 0.00000 0.00000 0.04451 0.04645 1.63215 A21 1.91895 0.00000 0.00000 -0.02278 -0.02796 1.89099 A22 2.01195 0.00000 0.00000 0.00520 0.00484 2.01679 A23 2.09429 -0.00001 0.00000 -0.00010 0.00027 2.09456 A24 2.09456 0.00000 0.00000 -0.00986 -0.00944 2.08512 A25 1.91873 0.00002 0.00000 0.02299 0.01775 1.93648 A26 1.57398 -0.00001 0.00000 0.00984 0.01170 1.58568 A27 1.58573 0.00000 0.00000 -0.03161 -0.02918 1.55655 A28 2.09428 0.00000 0.00000 -0.00456 -0.00404 2.09025 A29 2.09451 0.00000 0.00000 0.00656 0.00673 2.10124 A30 2.01202 0.00000 0.00000 -0.00344 -0.00363 2.00839 D1 2.95152 -0.00001 0.00000 -0.03505 -0.03576 2.91575 D2 1.04325 -0.00001 0.00000 -0.03046 -0.03136 1.01190 D3 -0.60389 0.00000 0.00000 -0.04069 -0.04085 -0.64474 D4 -0.01084 -0.00001 0.00000 -0.03784 -0.03808 -0.04891 D5 -1.91910 -0.00001 0.00000 -0.03325 -0.03367 -1.95277 D6 2.71695 0.00000 0.00000 -0.04347 -0.04317 2.67378 D7 -0.00009 0.00000 0.00000 -0.01680 -0.01680 -0.01689 D8 -2.96473 0.00000 0.00000 -0.01966 -0.01917 -2.98390 D9 2.96444 0.00000 0.00000 -0.01347 -0.01393 2.95051 D10 -0.00019 0.00000 0.00000 -0.01632 -0.01630 -0.01650 D11 -0.90503 -0.00001 0.00000 0.14231 0.14311 -0.76192 D12 -3.03788 0.00000 0.00000 0.13770 0.13792 -2.89995 D13 1.23318 0.00000 0.00000 0.14130 0.14179 1.37497 D14 -3.05973 0.00000 0.00000 0.15249 0.15296 -2.90676 D15 1.09061 0.00000 0.00000 0.14788 0.14777 1.23838 D16 -0.92152 0.00000 0.00000 0.15148 0.15164 -0.76987 D17 1.21546 0.00000 0.00000 0.16292 0.16327 1.37873 D18 -0.91739 0.00001 0.00000 0.15831 0.15809 -0.75931 D19 -2.92952 0.00001 0.00000 0.16190 0.16195 -2.76757 D20 -2.95126 0.00000 0.00000 -0.02161 -0.02085 -2.97211 D21 0.01118 0.00000 0.00000 -0.01761 -0.01736 -0.00618 D22 -1.04301 0.00000 0.00000 -0.02324 -0.02212 -1.06513 D23 1.91943 0.00000 0.00000 -0.01925 -0.01863 1.90080 D24 0.60424 0.00000 0.00000 -0.01860 -0.01852 0.58572 D25 -2.71650 0.00000 0.00000 -0.01461 -0.01503 -2.73154 D26 3.03728 0.00000 0.00000 0.13882 0.13862 -3.10729 D27 -1.23385 0.00001 0.00000 0.14434 0.14409 -1.08976 D28 0.90445 0.00001 0.00000 0.14748 0.14660 1.05105 D29 -1.09122 0.00000 0.00000 0.13704 0.13716 -0.95406 D30 0.92083 0.00000 0.00000 0.14256 0.14264 1.06347 D31 3.05914 0.00000 0.00000 0.14570 0.14514 -3.07891 D32 0.91678 -0.00001 0.00000 0.13170 0.13189 1.04866 D33 2.92883 0.00000 0.00000 0.13722 0.13736 3.06619 D34 -1.21605 0.00000 0.00000 0.14036 0.13986 -1.07619 D35 0.00032 0.00000 0.00000 -0.16789 -0.16735 -0.16703 D36 1.78602 0.00000 0.00000 -0.14238 -0.14265 1.64338 D37 -1.80029 0.00000 0.00000 -0.14693 -0.14593 -1.94623 D38 -1.78530 0.00000 0.00000 -0.14306 -0.14229 -1.92759 D39 0.00040 -0.00001 0.00000 -0.11755 -0.11759 -0.11719 D40 2.69727 -0.00001 0.00000 -0.12210 -0.12088 2.57639 D41 1.80107 0.00000 0.00000 -0.13220 -0.13265 1.66843 D42 -2.69641 0.00000 0.00000 -0.10669 -0.10795 -2.80436 D43 0.00046 0.00000 0.00000 -0.11124 -0.11123 -0.11078 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.304085 0.001800 NO RMS Displacement 0.080478 0.001200 NO Predicted change in Energy=-1.968807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344656 -0.844650 -0.464374 2 6 0 0.001190 -1.168691 -0.397571 3 6 0 -0.837615 1.523347 -0.392452 4 6 0 -1.761520 0.495603 -0.471808 5 1 0 -2.106439 -1.629688 -0.344592 6 1 0 -2.834147 0.720537 -0.374005 7 1 0 -1.176793 2.557250 -0.238522 8 1 0 0.294145 -2.205645 -0.178244 9 6 0 0.000137 1.058496 1.482316 10 1 0 0.648893 1.945194 1.409326 11 1 0 -0.949381 1.207640 2.019414 12 6 0 0.548178 -0.204566 1.411560 13 1 0 1.615063 -0.324231 1.171963 14 1 0 0.100176 -1.037774 1.972675 15 1 0 0.775131 -0.578163 -0.910229 16 1 0 0.162466 1.436302 -0.845249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385917 0.000000 3 C 2.422740 2.819697 0.000000 4 C 1.403605 2.425393 1.384252 0.000000 5 H 1.100430 2.158107 3.399092 2.156852 0.000000 6 H 2.162536 3.407180 2.151972 1.100313 2.460483 7 H 3.413518 3.910956 1.098950 2.155624 4.290214 8 H 2.149383 1.099637 3.902838 3.407151 2.474309 9 C 3.036451 2.914505 2.105391 2.690518 3.873189 10 H 3.907456 3.657961 2.373619 3.383796 4.842299 11 H 3.246126 3.520277 2.435007 2.715282 3.870108 12 C 2.740740 2.121718 2.856671 3.061375 3.487411 13 H 3.421750 2.404400 3.446240 3.843882 4.225368 14 H 2.839726 2.375922 3.610072 3.434044 3.254111 15 H 2.182498 1.100239 2.699145 2.789226 3.119150 16 H 2.760294 2.648096 1.101256 2.173959 3.846931 6 7 8 9 10 6 H 0.000000 7 H 2.477638 0.000000 8 H 4.288016 4.985224 0.000000 9 C 3.404895 2.567627 3.674033 0.000000 10 H 4.100198 2.534393 4.458216 1.101111 0.000000 11 H 3.085136 2.640347 4.245772 1.101046 1.862974 12 C 3.934995 3.650469 2.568332 1.378653 2.152120 13 H 4.824627 4.252865 2.666009 2.148543 2.477925 14 H 4.148351 4.409562 2.455199 2.155182 3.084891 15 H 3.873118 3.753932 1.848201 3.000589 3.429810 16 H 3.116742 1.848853 3.704864 2.363608 2.361925 11 12 13 14 15 11 H 0.000000 12 C 2.146275 0.000000 13 H 3.105024 1.099986 0.000000 14 H 2.479040 1.099905 1.856116 0.000000 15 H 3.840031 2.362580 2.259533 2.996321 0.000000 16 H 3.081360 2.816808 3.046089 3.750417 2.106572 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 -1.302366 0.620096 -0.303770 2 6 0 -0.470239 1.405679 0.478017 3 6 0 -0.283170 -1.406987 0.545845 4 6 0 -1.215862 -0.780233 -0.262500 5 1 0 -1.922645 1.083960 -1.085454 6 1 0 -1.780483 -1.370905 -0.999384 7 1 0 -0.114128 -2.488955 0.453858 8 1 0 -0.404221 2.484657 0.276398 9 6 0 1.469351 -0.619857 -0.315414 10 1 0 2.077169 -1.217689 0.381436 11 1 0 1.276900 -1.083187 -1.295511 12 6 0 1.433000 0.753080 -0.195396 13 1 0 1.921341 1.239373 0.661932 14 1 0 1.317350 1.386735 -1.086967 15 1 0 -0.174414 1.116479 1.497515 16 1 0 0.018852 -0.981132 1.515482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3911523 3.8513541 2.4581711 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 142.2091425730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999627 0.002943 -0.002106 -0.027069 Ang= 3.13 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) = 0.112338239910 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002245189 0.009000199 0.000115751 2 6 -0.003298534 -0.000898607 0.001624129 3 6 -0.000419580 -0.000171123 0.001771784 4 6 0.004723378 -0.006509528 -0.000919166 5 1 0.000078343 -0.000349819 0.000341715 6 1 -0.000456949 -0.000626957 -0.000006669 7 1 -0.000496866 -0.000070399 0.000235063 8 1 0.000197116 -0.000252728 -0.000787397 9 6 -0.003073790 0.005515093 -0.000921648 10 1 -0.000792443 0.000055067 -0.000718503 11 1 0.000880688 0.001019782 -0.000092821 12 6 0.002417986 -0.007460539 -0.000497590 13 1 0.000786198 -0.000027408 0.001048037 14 1 -0.000675504 0.000086314 -0.000288880 15 1 -0.001534692 0.001121697 -0.000344274 16 1 -0.000580540 -0.000431042 -0.000559532 ------------------------------------------------------------------- Cartesian Forces: Max 0.009000199 RMS 0.002429873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007514153 RMS 0.001317985 Search for a saddle point. Step number 49 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 23 24 25 26 32 33 34 45 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09441 0.00167 0.00794 0.01139 0.01388 Eigenvalues --- 0.01662 0.01964 0.02656 0.02952 0.03295 Eigenvalues --- 0.03421 0.03532 0.03810 0.04557 0.04748 Eigenvalues --- 0.05056 0.05092 0.05522 0.06223 0.06804 Eigenvalues --- 0.06896 0.07914 0.08531 0.10376 0.11490 Eigenvalues --- 0.11769 0.15614 0.20105 0.30948 0.31069 Eigenvalues --- 0.31678 0.31848 0.32212 0.32334 0.33062 Eigenvalues --- 0.34112 0.39162 0.39919 0.44242 0.56121 Eigenvalues --- 0.59561 0.68967 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D6 1 -0.58027 -0.56932 -0.19351 -0.18285 -0.16890 R14 D42 D24 A9 R2 1 0.16047 0.15245 0.14304 0.14063 -0.12699 RFO step: Lambda0=8.979483589D-05 Lambda=-1.09593862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04897485 RMS(Int)= 0.00130970 Iteration 2 RMS(Cart)= 0.00163919 RMS(Int)= 0.00039384 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00039384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61900 -0.00389 0.00000 -0.00823 -0.00809 2.61091 R2 2.65243 -0.00751 0.00000 -0.01288 -0.01248 2.63995 R3 2.07951 0.00023 0.00000 0.00321 0.00321 2.08272 R4 2.07801 0.00013 0.00000 -0.00127 -0.00127 2.07674 R5 4.00947 -0.00068 0.00000 0.00757 0.00747 4.01694 R6 2.07915 -0.00032 0.00000 0.00062 0.00062 2.07977 R7 2.61586 -0.00156 0.00000 -0.00480 -0.00452 2.61134 R8 2.07671 0.00012 0.00000 -0.00027 -0.00027 2.07645 R9 3.97861 -0.00159 0.00000 0.01965 0.01947 3.99808 R10 2.08107 -0.00026 0.00000 -0.00073 -0.00073 2.08034 R11 2.07929 0.00032 0.00000 0.00289 0.00289 2.08218 R12 2.08080 -0.00037 0.00000 -0.00169 -0.00169 2.07910 R13 2.08068 -0.00067 0.00000 -0.00272 -0.00272 2.07796 R14 2.60528 0.00639 0.00000 0.00907 0.00867 2.61395 R15 2.07867 0.00054 0.00000 0.00035 0.00035 2.07902 R16 2.07852 0.00006 0.00000 -0.00089 -0.00089 2.07763 A1 2.10822 0.00205 0.00000 0.01042 0.00989 2.11811 A2 2.09463 -0.00138 0.00000 -0.00773 -0.00747 2.08716 A3 2.06709 -0.00058 0.00000 -0.00236 -0.00211 2.06498 A4 2.08151 0.00062 0.00000 0.01044 0.01082 2.09234 A5 1.75708 0.00023 0.00000 -0.01575 -0.01643 1.74065 A6 2.13547 -0.00141 0.00000 -0.01781 -0.01808 2.11739 A7 1.76171 -0.00021 0.00000 0.01058 0.01092 1.77263 A8 1.99508 0.00050 0.00000 0.00870 0.00865 2.00373 A9 1.54286 0.00062 0.00000 0.00171 0.00165 1.54451 A10 2.09502 0.00056 0.00000 0.00110 0.00135 2.09636 A11 1.72410 -0.00039 0.00000 0.00347 0.00266 1.72675 A12 2.12218 -0.00099 0.00000 -0.00820 -0.00830 2.11387 A13 1.77808 -0.00027 0.00000 -0.00371 -0.00329 1.77479 A14 1.99571 0.00030 0.00000 0.00763 0.00758 2.00329 A15 1.55812 0.00093 0.00000 -0.00169 -0.00149 1.55663 A16 2.10646 0.00089 0.00000 0.00761 0.00723 2.11370 A17 2.07630 -0.00113 0.00000 -0.00937 -0.00920 2.06710 A18 2.08722 0.00030 0.00000 0.00167 0.00186 2.08908 A19 1.56841 -0.00027 0.00000 -0.00446 -0.00368 1.56473 A20 1.63215 -0.00013 0.00000 -0.03228 -0.03164 1.60051 A21 1.89099 -0.00016 0.00000 0.02494 0.02307 1.91406 A22 2.01679 -0.00054 0.00000 -0.00470 -0.00500 2.01179 A23 2.09456 0.00074 0.00000 0.00163 0.00181 2.09637 A24 2.08512 0.00000 0.00000 0.00703 0.00728 2.09240 A25 1.93648 -0.00233 0.00000 -0.01264 -0.01447 1.92201 A26 1.58568 0.00135 0.00000 -0.00421 -0.00362 1.58206 A27 1.55655 0.00091 0.00000 0.01308 0.01396 1.57052 A28 2.09025 0.00026 0.00000 0.00102 0.00132 2.09156 A29 2.10124 -0.00016 0.00000 -0.00319 -0.00324 2.09800 A30 2.00839 0.00000 0.00000 0.00450 0.00442 2.01282 D1 2.91575 0.00118 0.00000 0.02842 0.02827 2.94403 D2 1.01190 0.00104 0.00000 0.02186 0.02171 1.03361 D3 -0.64474 0.00049 0.00000 0.03440 0.03436 -0.61038 D4 -0.04891 0.00060 0.00000 0.02643 0.02638 -0.02253 D5 -1.95277 0.00046 0.00000 0.01987 0.01982 -1.93295 D6 2.67378 -0.00009 0.00000 0.03242 0.03247 2.70624 D7 -0.01689 -0.00001 0.00000 0.00786 0.00783 -0.00906 D8 -2.98390 -0.00040 0.00000 0.00831 0.00841 -2.97548 D9 2.95051 0.00048 0.00000 0.00925 0.00914 2.95965 D10 -0.01650 0.00009 0.00000 0.00971 0.00973 -0.00677 D11 -0.76192 0.00083 0.00000 -0.08269 -0.08223 -0.84415 D12 -2.89995 0.00053 0.00000 -0.07856 -0.07838 -2.97833 D13 1.37497 0.00053 0.00000 -0.08322 -0.08296 1.29201 D14 -2.90676 0.00016 0.00000 -0.09208 -0.09182 -2.99858 D15 1.23838 -0.00015 0.00000 -0.08795 -0.08796 1.15042 D16 -0.76987 -0.00014 0.00000 -0.09262 -0.09255 -0.86242 D17 1.37873 -0.00046 0.00000 -0.10190 -0.10167 1.27706 D18 -0.75931 -0.00076 0.00000 -0.09777 -0.09781 -0.85712 D19 -2.76757 -0.00076 0.00000 -0.10244 -0.10240 -2.86996 D20 -2.97211 -0.00029 0.00000 0.01610 0.01632 -2.95579 D21 -0.00618 -0.00004 0.00000 0.01455 0.01464 0.00846 D22 -1.06513 -0.00067 0.00000 0.01431 0.01459 -1.05053 D23 1.90080 -0.00042 0.00000 0.01276 0.01292 1.91371 D24 0.58572 0.00000 0.00000 0.01281 0.01278 0.59850 D25 -2.73154 0.00024 0.00000 0.01126 0.01110 -2.72044 D26 -3.10729 -0.00045 0.00000 -0.08292 -0.08306 3.09284 D27 -1.08976 -0.00101 0.00000 -0.08879 -0.08878 -1.17854 D28 1.05105 -0.00111 0.00000 -0.08798 -0.08836 0.96269 D29 -0.95406 -0.00007 0.00000 -0.08172 -0.08175 -1.03581 D30 1.06347 -0.00063 0.00000 -0.08759 -0.08747 0.97600 D31 -3.07891 -0.00073 0.00000 -0.08678 -0.08704 3.11723 D32 1.04866 0.00042 0.00000 -0.07458 -0.07458 0.97408 D33 3.06619 -0.00014 0.00000 -0.08045 -0.08030 2.98589 D34 -1.07619 -0.00024 0.00000 -0.07964 -0.07988 -1.15607 D35 -0.16703 0.00011 0.00000 0.09825 0.09850 -0.06852 D36 1.64338 0.00037 0.00000 0.08483 0.08480 1.72818 D37 -1.94623 0.00061 0.00000 0.09190 0.09230 -1.85392 D38 -1.92759 0.00021 0.00000 0.08680 0.08706 -1.84053 D39 -0.11719 0.00048 0.00000 0.07337 0.07336 -0.04383 D40 2.57639 0.00072 0.00000 0.08044 0.08086 2.65726 D41 1.66843 -0.00017 0.00000 0.07820 0.07807 1.74649 D42 -2.80436 0.00010 0.00000 0.06477 0.06437 -2.73999 D43 -0.11078 0.00034 0.00000 0.07184 0.07187 -0.03891 Item Value Threshold Converged? Maximum Force 0.007514 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.181183 0.001800 NO RMS Displacement 0.048884 0.001200 NO Predicted change in Energy=-6.168209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325248 -0.843517 -0.466932 2 6 0 0.018681 -1.158354 -0.406546 3 6 0 -0.863135 1.530623 -0.391465 4 6 0 -1.761854 0.483503 -0.464858 5 1 0 -2.076764 -1.641280 -0.350818 6 1 0 -2.840175 0.680890 -0.353866 7 1 0 -1.222275 2.554022 -0.215235 8 1 0 0.330201 -2.196021 -0.222350 9 6 0 0.033063 1.064817 1.467570 10 1 0 0.717283 1.917453 1.343772 11 1 0 -0.898313 1.285192 2.008967 12 6 0 0.523110 -0.228353 1.437130 13 1 0 1.592463 -0.404168 1.247526 14 1 0 0.004298 -1.029477 1.982832 15 1 0 0.776263 -0.529128 -0.897867 16 1 0 0.127231 1.464757 -0.867651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381634 0.000000 3 C 2.419873 2.829916 0.000000 4 C 1.397000 2.422684 1.381862 0.000000 5 H 1.102127 2.151095 3.396397 2.151017 0.000000 6 H 2.152116 3.399801 2.152242 1.101842 2.444438 7 H 3.408404 3.918967 1.098810 2.154183 4.283583 8 H 2.151650 1.098966 3.916698 3.408130 2.473403 9 C 3.037933 2.907749 2.115693 2.700727 3.883408 10 H 3.882465 3.607249 2.378741 3.387252 4.831450 11 H 3.292984 3.556191 2.413203 2.740112 3.939742 12 C 2.724023 2.125674 2.891269 3.057018 3.457233 13 H 3.412540 2.404483 3.529826 3.869323 4.189078 14 H 2.793495 2.392894 3.597755 3.376327 3.186070 15 H 2.168155 1.100569 2.680792 2.766759 3.110612 16 H 2.756519 2.665542 1.100871 2.166505 3.843459 6 7 8 9 10 6 H 0.000000 7 H 2.479000 0.000000 8 H 4.283129 4.997313 0.000000 9 C 3.423524 2.573992 3.684723 0.000000 10 H 4.131171 2.568581 4.418510 1.100214 0.000000 11 H 3.117529 2.581076 4.313567 1.099607 1.858060 12 C 3.917406 3.676722 2.581241 1.383243 2.156595 13 H 4.836329 4.337431 2.639049 2.153617 2.482967 14 H 4.059130 4.379206 2.515922 2.156940 3.098570 15 H 3.852104 3.737104 1.853059 2.947591 3.318762 16 H 3.111900 1.852919 3.722755 2.371092 2.333129 11 12 13 14 15 11 H 0.000000 12 C 2.153662 0.000000 13 H 3.104464 1.100171 0.000000 14 H 2.484569 1.099434 1.858481 0.000000 15 H 3.813875 2.367860 2.298805 3.024021 0.000000 16 H 3.059234 2.887102 3.180214 3.789666 2.097077 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 -1.260217 0.685501 -0.294204 2 6 0 -0.399174 1.419893 0.498378 3 6 0 -0.368805 -1.409734 0.525036 4 6 0 -1.250018 -0.711370 -0.278267 5 1 0 -1.852546 1.195112 -1.071462 6 1 0 -1.839075 -1.249066 -1.038498 7 1 0 -0.250701 -2.495031 0.400280 8 1 0 -0.293828 2.501682 0.336017 9 6 0 1.450587 -0.685721 -0.276075 10 1 0 2.005224 -1.269069 0.473961 11 1 0 1.272049 -1.199200 -1.231899 12 6 0 1.462981 0.696634 -0.228097 13 1 0 1.994645 1.211346 0.586017 14 1 0 1.331370 1.283263 -1.148586 15 1 0 -0.109303 1.073218 1.501894 16 1 0 -0.069957 -1.023468 1.511648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757651 3.8559546 2.4527156 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 142.1864325394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 -0.002082 0.002051 0.024105 Ang= -2.78 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) = 0.111731352281 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.000096013 -0.000951729 -0.000088681 2 6 -0.000138781 0.000086149 -0.000048311 3 6 -0.000153564 -0.000032648 -0.000087766 4 6 -0.000113890 0.000543440 -0.000238054 5 1 0.000075431 0.000042463 0.000152684 6 1 0.000051654 0.000005593 0.000109324 7 1 -0.000104148 -0.000046909 0.000016482 8 1 0.000163912 0.000075154 -0.000117309 9 6 0.000490267 -0.000691860 0.000100212 10 1 0.000107114 -0.000066596 -0.000196349 11 1 0.000055631 0.000156706 0.000128043 12 6 -0.000293194 0.000659105 0.000010384 13 1 -0.000039169 -0.000153717 0.000208220 14 1 -0.000234605 0.000087181 -0.000111793 15 1 -0.000028095 0.000110567 0.000067934 16 1 0.000065425 0.000177102 0.000094979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951729 RMS 0.000250345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687627 RMS 0.000122880 Search for a saddle point. Step number 50 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 23 24 26 31 32 34 35 36 37 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09373 0.00154 0.01006 0.01078 0.01291 Eigenvalues --- 0.01815 0.01993 0.02654 0.02960 0.03262 Eigenvalues --- 0.03435 0.03542 0.03833 0.04556 0.04756 Eigenvalues --- 0.05083 0.05109 0.05561 0.06202 0.06811 Eigenvalues --- 0.06893 0.07845 0.08545 0.10428 0.11303 Eigenvalues --- 0.11732 0.15624 0.20130 0.30948 0.31071 Eigenvalues --- 0.31704 0.31854 0.32215 0.32334 0.33084 Eigenvalues --- 0.34114 0.39204 0.39922 0.44526 0.56392 Eigenvalues --- 0.59748 0.69185 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D6 1 0.59365 0.55311 0.19196 0.18377 0.17091 D42 R14 D24 A9 R2 1 -0.15809 -0.15749 -0.14618 -0.13781 0.12440 RFO step: Lambda0=1.307946944D-06 Lambda=-1.65077065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03276001 RMS(Int)= 0.00058329 Iteration 2 RMS(Cart)= 0.00071687 RMS(Int)= 0.00018606 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.00015 0.00000 0.00046 0.00050 2.61141 R2 2.63995 0.00059 0.00000 0.00254 0.00265 2.64260 R3 2.08272 -0.00007 0.00000 -0.00128 -0.00128 2.08144 R4 2.07674 -0.00004 0.00000 -0.00003 -0.00003 2.07672 R5 4.01694 0.00005 0.00000 -0.02083 -0.02087 3.99607 R6 2.07977 0.00001 0.00000 0.00062 0.00062 2.08039 R7 2.61134 0.00001 0.00000 -0.00013 -0.00005 2.61129 R8 2.07645 -0.00001 0.00000 0.00013 0.00013 2.07658 R9 3.99808 0.00015 0.00000 0.00880 0.00876 4.00685 R10 2.08034 0.00001 0.00000 -0.00016 -0.00016 2.08019 R11 2.08218 -0.00004 0.00000 -0.00027 -0.00027 2.08191 R12 2.07910 0.00004 0.00000 0.00016 0.00016 2.07927 R13 2.07796 0.00005 0.00000 0.00036 0.00036 2.07832 R14 2.61395 -0.00069 0.00000 -0.00206 -0.00217 2.61178 R15 2.07902 -0.00005 0.00000 0.00003 0.00003 2.07905 R16 2.07763 -0.00001 0.00000 0.00099 0.00099 2.07862 A1 2.11811 -0.00017 0.00000 -0.00492 -0.00502 2.11309 A2 2.08716 0.00004 0.00000 0.00096 0.00100 2.08816 A3 2.06498 0.00011 0.00000 0.00265 0.00266 2.06764 A4 2.09234 -0.00004 0.00000 0.00127 0.00133 2.09367 A5 1.74065 0.00000 0.00000 -0.00492 -0.00530 1.73535 A6 2.11739 0.00009 0.00000 0.00012 0.00013 2.11751 A7 1.77263 0.00003 0.00000 0.00030 0.00058 1.77320 A8 2.00373 -0.00003 0.00000 -0.00324 -0.00328 2.00045 A9 1.54451 -0.00007 0.00000 0.00964 0.00965 1.55416 A10 2.09636 -0.00002 0.00000 -0.00157 -0.00153 2.09483 A11 1.72675 -0.00002 0.00000 0.00783 0.00747 1.73422 A12 2.11387 0.00006 0.00000 0.00317 0.00320 2.11708 A13 1.77479 0.00004 0.00000 0.00032 0.00058 1.77537 A14 2.00329 -0.00003 0.00000 -0.00169 -0.00171 2.00158 A15 1.55663 -0.00006 0.00000 -0.00835 -0.00835 1.54828 A16 2.11370 -0.00002 0.00000 0.00130 0.00124 2.11494 A17 2.06710 0.00002 0.00000 -0.00124 -0.00124 2.06586 A18 2.08908 -0.00002 0.00000 -0.00051 -0.00048 2.08860 A19 1.56473 -0.00001 0.00000 0.00977 0.01013 1.57487 A20 1.60051 -0.00002 0.00000 -0.01492 -0.01457 1.58594 A21 1.91406 0.00004 0.00000 0.00461 0.00373 1.91779 A22 2.01179 0.00001 0.00000 0.00013 0.00013 2.01192 A23 2.09637 -0.00002 0.00000 -0.00155 -0.00154 2.09483 A24 2.09240 0.00001 0.00000 0.00154 0.00162 2.09402 A25 1.92201 0.00016 0.00000 -0.00099 -0.00187 1.92013 A26 1.58206 -0.00007 0.00000 -0.00582 -0.00546 1.57660 A27 1.57052 -0.00007 0.00000 0.01567 0.01606 1.58658 A28 2.09156 -0.00002 0.00000 0.00361 0.00367 2.09523 A29 2.09800 -0.00001 0.00000 -0.00566 -0.00563 2.09237 A30 2.01282 0.00001 0.00000 -0.00171 -0.00174 2.01108 D1 2.94403 -0.00003 0.00000 0.00896 0.00878 2.95281 D2 1.03361 -0.00006 0.00000 0.01140 0.01112 1.04473 D3 -0.61038 0.00001 0.00000 0.00296 0.00291 -0.60747 D4 -0.02253 0.00006 0.00000 0.01745 0.01740 -0.00513 D5 -1.93295 0.00004 0.00000 0.01989 0.01974 -1.91321 D6 2.70624 0.00010 0.00000 0.01145 0.01153 2.71777 D7 -0.00906 0.00000 0.00000 0.00797 0.00797 -0.00109 D8 -2.97548 0.00009 0.00000 0.01094 0.01107 -2.96441 D9 2.95965 -0.00010 0.00000 -0.00057 -0.00070 2.95895 D10 -0.00677 -0.00001 0.00000 0.00241 0.00240 -0.00436 D11 -0.84415 -0.00018 0.00000 -0.06317 -0.06315 -0.90730 D12 -2.97833 -0.00017 0.00000 -0.06431 -0.06431 -3.04264 D13 1.29201 -0.00018 0.00000 -0.06277 -0.06271 1.22930 D14 -2.99858 -0.00014 0.00000 -0.06287 -0.06288 -3.06146 D15 1.15042 -0.00013 0.00000 -0.06402 -0.06404 1.08638 D16 -0.86242 -0.00014 0.00000 -0.06247 -0.06244 -0.92486 D17 1.27706 -0.00009 0.00000 -0.06163 -0.06165 1.21541 D18 -0.85712 -0.00009 0.00000 -0.06278 -0.06281 -0.91994 D19 -2.86996 -0.00010 0.00000 -0.06123 -0.06122 -2.93118 D20 -2.95579 0.00005 0.00000 0.00453 0.00471 -2.95107 D21 0.00846 -0.00004 0.00000 0.00145 0.00150 0.00996 D22 -1.05053 0.00008 0.00000 0.00958 0.00985 -1.04068 D23 1.91371 -0.00001 0.00000 0.00650 0.00664 1.92035 D24 0.59850 0.00001 0.00000 0.00517 0.00524 0.60374 D25 -2.72044 -0.00008 0.00000 0.00209 0.00202 -2.71842 D26 3.09284 -0.00008 0.00000 -0.05589 -0.05586 3.03698 D27 -1.17854 -0.00007 0.00000 -0.05558 -0.05562 -1.23416 D28 0.96269 -0.00005 0.00000 -0.05930 -0.05932 0.90337 D29 -1.03581 -0.00009 0.00000 -0.05471 -0.05466 -1.09047 D30 0.97600 -0.00008 0.00000 -0.05440 -0.05442 0.92158 D31 3.11723 -0.00007 0.00000 -0.05812 -0.05812 3.05911 D32 0.97408 -0.00013 0.00000 -0.05827 -0.05821 0.91587 D33 2.98589 -0.00012 0.00000 -0.05796 -0.05797 2.92792 D34 -1.15607 -0.00010 0.00000 -0.06167 -0.06167 -1.21774 D35 -0.06852 0.00007 0.00000 0.07001 0.07003 0.00151 D36 1.72818 0.00009 0.00000 0.06385 0.06374 1.79192 D37 -1.85392 0.00005 0.00000 0.05376 0.05388 -1.80004 D38 -1.84053 0.00007 0.00000 0.05546 0.05557 -1.78495 D39 -0.04383 0.00009 0.00000 0.04929 0.04929 0.00546 D40 2.65726 0.00005 0.00000 0.03920 0.03943 2.69669 D41 1.74649 0.00008 0.00000 0.05511 0.05501 1.80150 D42 -2.73999 0.00009 0.00000 0.04894 0.04873 -2.69127 D43 -0.03891 0.00006 0.00000 0.03885 0.03886 -0.00004 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.128142 0.001800 NO RMS Displacement 0.032758 0.001200 NO Predicted change in Energy=-8.969186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316592 -0.849468 -0.471434 2 6 0 0.032073 -1.144342 -0.409772 3 6 0 -0.880034 1.531346 -0.388644 4 6 0 -1.767104 0.474343 -0.461582 5 1 0 -2.056655 -1.656786 -0.354249 6 1 0 -2.846511 0.659006 -0.341066 7 1 0 -1.251080 2.548688 -0.201898 8 1 0 0.360331 -2.179247 -0.239729 9 6 0 0.056590 1.068971 1.456553 10 1 0 0.769676 1.893349 1.306313 11 1 0 -0.858290 1.333830 2.006460 12 6 0 0.500011 -0.239995 1.443562 13 1 0 1.566988 -0.458673 1.288157 14 1 0 -0.063512 -1.014921 1.983783 15 1 0 0.781711 -0.499003 -0.893046 16 1 0 0.107226 1.483861 -0.873200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381901 0.000000 3 C 2.421923 2.826958 0.000000 4 C 1.398403 2.420715 1.381836 0.000000 5 H 1.101448 2.151387 3.398500 2.153385 0.000000 6 H 2.152473 3.397503 2.151807 1.101700 2.446822 7 H 3.409458 3.915120 1.098879 2.153283 4.284644 8 H 2.152689 1.098952 3.915249 3.408333 2.475459 9 C 3.046829 2.895259 2.120331 2.712690 3.895453 10 H 3.877620 3.566030 2.392795 3.402100 4.832087 11 H 3.334184 3.573829 2.403332 2.766928 3.994096 12 C 2.709006 2.114629 2.898129 3.046254 3.431612 13 H 3.400575 2.389365 3.572079 3.879210 4.154967 14 H 2.761462 2.398956 3.574716 3.331658 3.138631 15 H 2.168746 1.100897 2.671728 2.762250 3.112408 16 H 2.762806 2.669806 1.100787 2.168334 3.849072 6 7 8 9 10 6 H 0.000000 7 H 2.477028 0.000000 8 H 4.283664 4.995142 0.000000 9 C 3.439113 2.578764 3.677030 0.000000 10 H 4.161042 2.605307 4.375368 1.100301 0.000000 11 H 3.149490 2.550884 4.344204 1.099797 1.858371 12 C 3.897731 3.681116 2.571707 1.382094 2.154696 13 H 4.835550 4.382464 2.598236 2.154844 2.483554 14 H 3.994000 4.345898 2.545448 2.152906 3.100194 15 H 3.848332 3.728048 1.851379 2.916326 3.249719 16 H 3.112574 1.851891 3.726084 2.366949 2.314476 11 12 13 14 15 11 H 0.000000 12 C 2.153778 0.000000 13 H 3.100161 1.100186 0.000000 14 H 2.479681 1.099958 1.857912 0.000000 15 H 3.802107 2.367737 2.318606 3.042486 0.000000 16 H 3.040917 2.914335 3.252046 3.799397 2.094533 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 -1.248429 0.711187 -0.286300 2 6 0 -0.368312 1.415578 0.512997 3 6 0 -0.397250 -1.411231 0.511535 4 6 0 -1.262673 -0.687143 -0.286092 5 1 0 -1.827319 1.242005 -1.058510 6 1 0 -1.856306 -1.204644 -1.056505 7 1 0 -0.296490 -2.496263 0.369805 8 1 0 -0.245898 2.498622 0.372547 9 6 0 1.449758 -0.703666 -0.252478 10 1 0 1.990617 -1.258704 0.528590 11 1 0 1.289892 -1.251551 -1.192594 12 6 0 1.460158 0.678389 -0.251794 13 1 0 2.013382 1.224745 0.526568 14 1 0 1.308423 1.228061 -1.192402 15 1 0 -0.079168 1.046756 1.509160 16 1 0 -0.096651 -1.047703 1.506131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3787907 3.8602483 2.4556019 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 142.2156343081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.001104 -0.000193 0.007538 Ang= -0.87 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) = 0.111660509893 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.000262447 0.001567672 0.000221122 2 6 0.000533978 -0.000291776 -0.000052864 3 6 0.000273139 0.000027644 0.000174317 4 6 0.000230716 -0.001191283 0.000098363 5 1 -0.000209494 -0.000061710 -0.000187119 6 1 -0.000062904 0.000039218 -0.000038417 7 1 -0.000060958 -0.000034231 0.000053422 8 1 -0.000018371 -0.000087200 0.000048494 9 6 -0.000559848 0.001366028 -0.000205824 10 1 -0.000058095 -0.000026725 -0.000000270 11 1 0.000044993 0.000056320 -0.000096862 12 6 0.000194119 -0.001402318 0.000232542 13 1 0.000067461 0.000037603 -0.000112949 14 1 0.000112511 -0.000035736 0.000028990 15 1 -0.000157965 0.000093290 -0.000033651 16 1 -0.000066835 -0.000056795 -0.000129296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567672 RMS 0.000433864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314969 RMS 0.000206223 Search for a saddle point. Step number 51 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 22 23 24 27 31 32 35 36 37 43 44 45 46 47 48 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09519 0.00173 0.01079 0.01090 0.01371 Eigenvalues --- 0.01805 0.02028 0.02651 0.02958 0.03299 Eigenvalues --- 0.03426 0.03592 0.03858 0.04545 0.04753 Eigenvalues --- 0.05038 0.05071 0.05571 0.06204 0.06836 Eigenvalues --- 0.06890 0.07854 0.08639 0.10461 0.11450 Eigenvalues --- 0.11738 0.15646 0.20303 0.30950 0.31073 Eigenvalues --- 0.31784 0.31862 0.32231 0.32336 0.33168 Eigenvalues --- 0.34110 0.39360 0.39922 0.45420 0.56717 Eigenvalues --- 0.59843 0.69902 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 R14 1 -0.59136 -0.55242 -0.18458 -0.17812 0.16376 D6 D42 D24 A9 D25 1 -0.16371 0.15646 0.14643 0.14267 0.13018 RFO step: Lambda0=3.342970752D-06 Lambda=-1.51009714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206559 RMS(Int)= 0.00000450 Iteration 2 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61141 0.00040 0.00000 -0.00003 -0.00003 2.61139 R2 2.64260 -0.00106 0.00000 -0.00176 -0.00176 2.64084 R3 2.08144 0.00017 0.00000 0.00075 0.00075 2.08219 R4 2.07672 0.00008 0.00000 -0.00012 -0.00012 2.07660 R5 3.99607 -0.00004 0.00000 0.00868 0.00868 4.00475 R6 2.08039 -0.00004 0.00000 -0.00026 -0.00026 2.08014 R7 2.61129 0.00006 0.00000 0.00008 0.00008 2.61137 R8 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R9 4.00685 -0.00027 0.00000 -0.00207 -0.00207 4.00477 R10 2.08019 0.00000 0.00000 -0.00004 -0.00004 2.08015 R11 2.08191 0.00006 0.00000 0.00027 0.00027 2.08218 R12 2.07927 -0.00006 0.00000 -0.00016 -0.00016 2.07911 R13 2.07832 -0.00007 0.00000 -0.00031 -0.00031 2.07801 R14 2.61178 0.00131 0.00000 0.00155 0.00155 2.61333 R15 2.07905 0.00007 0.00000 0.00006 0.00006 2.07911 R16 2.07862 -0.00002 0.00000 -0.00061 -0.00061 2.07801 A1 2.11309 0.00027 0.00000 0.00198 0.00198 2.11507 A2 2.08816 -0.00001 0.00000 0.00004 0.00004 2.08820 A3 2.06764 -0.00023 0.00000 -0.00128 -0.00129 2.06635 A4 2.09367 0.00011 0.00000 0.00068 0.00068 2.09434 A5 1.73535 -0.00005 0.00000 -0.00154 -0.00154 1.73382 A6 2.11751 -0.00019 0.00000 -0.00130 -0.00131 2.11621 A7 1.77320 -0.00004 0.00000 0.00071 0.00071 1.77391 A8 2.00045 0.00007 0.00000 0.00218 0.00217 2.00263 A9 1.55416 0.00009 0.00000 -0.00310 -0.00311 1.55106 A10 2.09483 0.00001 0.00000 -0.00049 -0.00049 2.09434 A11 1.73422 0.00005 0.00000 -0.00038 -0.00039 1.73384 A12 2.11708 -0.00009 0.00000 -0.00087 -0.00087 2.11621 A13 1.77537 -0.00010 0.00000 -0.00148 -0.00148 1.77389 A14 2.00158 0.00005 0.00000 0.00103 0.00103 2.00260 A15 1.54828 0.00013 0.00000 0.00282 0.00282 1.55111 A16 2.11494 0.00003 0.00000 0.00010 0.00011 2.11504 A17 2.06586 0.00001 0.00000 0.00052 0.00052 2.06638 A18 2.08860 -0.00003 0.00000 -0.00041 -0.00041 2.08819 A19 1.57487 0.00003 0.00000 -0.00097 -0.00097 1.57390 A20 1.58594 -0.00003 0.00000 -0.00011 -0.00011 1.58584 A21 1.91779 -0.00007 0.00000 0.00104 0.00104 1.91883 A22 2.01192 -0.00004 0.00000 0.00013 0.00013 2.01205 A23 2.09483 0.00003 0.00000 -0.00066 -0.00066 2.09417 A24 2.09402 0.00003 0.00000 0.00052 0.00052 2.09454 A25 1.92013 -0.00030 0.00000 -0.00127 -0.00127 1.91886 A26 1.57660 0.00006 0.00000 -0.00274 -0.00274 1.57386 A27 1.58658 0.00017 0.00000 -0.00079 -0.00079 1.58579 A28 2.09523 0.00002 0.00000 -0.00103 -0.00103 2.09420 A29 2.09237 0.00004 0.00000 0.00220 0.00220 2.09457 A30 2.01108 -0.00002 0.00000 0.00094 0.00093 2.01201 D1 2.95281 0.00009 0.00000 -0.00158 -0.00158 2.95123 D2 1.04473 0.00013 0.00000 -0.00166 -0.00166 1.04307 D3 -0.60747 0.00010 0.00000 0.00327 0.00327 -0.60420 D4 -0.00513 -0.00005 0.00000 -0.00612 -0.00612 -0.01126 D5 -1.91321 -0.00001 0.00000 -0.00621 -0.00621 -1.91941 D6 2.71777 -0.00004 0.00000 -0.00127 -0.00128 2.71649 D7 -0.00109 0.00004 0.00000 0.00106 0.00106 -0.00003 D8 -2.96441 -0.00007 0.00000 -0.00028 -0.00028 -2.96469 D9 2.95895 0.00020 0.00000 0.00568 0.00568 2.96463 D10 -0.00436 0.00009 0.00000 0.00435 0.00435 -0.00002 D11 -0.90730 0.00012 0.00000 0.00258 0.00257 -0.90472 D12 -3.04264 0.00014 0.00000 0.00519 0.00518 -3.03746 D13 1.22930 0.00016 0.00000 0.00432 0.00431 1.23361 D14 -3.06146 0.00003 0.00000 0.00216 0.00216 -3.05930 D15 1.08638 0.00005 0.00000 0.00477 0.00477 1.09115 D16 -0.92486 0.00007 0.00000 0.00390 0.00390 -0.92096 D17 1.21541 -0.00006 0.00000 0.00055 0.00055 1.21596 D18 -0.91994 -0.00004 0.00000 0.00316 0.00317 -0.91677 D19 -2.93118 -0.00002 0.00000 0.00229 0.00229 -2.92889 D20 -2.95107 -0.00008 0.00000 -0.00012 -0.00012 -2.95119 D21 0.00996 0.00004 0.00000 0.00133 0.00133 0.01128 D22 -1.04068 -0.00017 0.00000 -0.00236 -0.00236 -1.04304 D23 1.92035 -0.00005 0.00000 -0.00092 -0.00092 1.91944 D24 0.60374 0.00000 0.00000 0.00057 0.00057 0.60431 D25 -2.71842 0.00012 0.00000 0.00202 0.00202 -2.71640 D26 3.03698 -0.00002 0.00000 0.00048 0.00048 3.03746 D27 -1.23416 -0.00006 0.00000 0.00060 0.00060 -1.23357 D28 0.90337 -0.00005 0.00000 0.00138 0.00138 0.90475 D29 -1.09047 -0.00003 0.00000 -0.00068 -0.00067 -1.09115 D30 0.92158 -0.00006 0.00000 -0.00056 -0.00056 0.92101 D31 3.05911 -0.00006 0.00000 0.00022 0.00022 3.05932 D32 0.91587 0.00005 0.00000 0.00089 0.00089 0.91676 D33 2.92792 0.00001 0.00000 0.00100 0.00100 2.92892 D34 -1.21774 0.00001 0.00000 0.00178 0.00178 -1.21596 D35 0.00151 0.00008 0.00000 -0.00151 -0.00152 -0.00001 D36 1.79192 -0.00003 0.00000 -0.00634 -0.00634 1.78558 D37 -1.80004 0.00005 0.00000 -0.00078 -0.00078 -1.80082 D38 -1.78495 0.00007 0.00000 -0.00067 -0.00067 -1.78562 D39 0.00546 -0.00005 0.00000 -0.00549 -0.00549 -0.00003 D40 2.69669 0.00004 0.00000 0.00007 0.00007 2.69676 D41 1.80150 0.00001 0.00000 -0.00068 -0.00068 1.80082 D42 -2.69127 -0.00010 0.00000 -0.00551 -0.00550 -2.69677 D43 -0.00004 -0.00002 0.00000 0.00006 0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.009456 0.001800 NO RMS Displacement 0.002066 0.001200 NO Predicted change in Energy=-5.878940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316313 -0.848914 -0.471643 2 6 0 0.031734 -1.146685 -0.410736 3 6 0 -0.879141 1.531047 -0.388163 4 6 0 -1.766351 0.474066 -0.460511 5 1 0 -2.058283 -1.655706 -0.359253 6 1 0 -2.845773 0.659340 -0.339794 7 1 0 -1.250445 2.548133 -0.200489 8 1 0 0.358548 -2.181927 -0.240369 9 6 0 0.055518 1.069941 1.457087 10 1 0 0.768128 1.894483 1.306096 11 1 0 -0.859798 1.334867 2.005911 12 6 0 0.500863 -0.239255 1.446032 13 1 0 1.567635 -0.455911 1.286227 14 1 0 -0.060227 -1.015632 1.986042 15 1 0 0.781672 -0.500015 -0.891452 16 1 0 0.107062 1.483130 -0.874778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 C 2.421219 2.828507 0.000000 4 C 1.397474 2.421243 1.381877 0.000000 5 H 1.101846 2.151725 3.398030 2.152070 0.000000 6 H 2.152084 3.398060 2.151710 1.101841 2.445396 7 H 3.408488 3.916614 1.098886 2.153027 4.283698 8 H 2.153038 1.098890 3.916618 3.408512 2.476311 9 C 3.046954 2.898752 2.119234 2.711356 3.898256 10 H 3.877045 3.569103 2.390836 3.400304 4.833822 11 H 3.334004 3.576746 2.402176 2.765150 3.996735 12 C 2.711326 2.119221 2.898733 3.046964 3.437239 13 H 3.400252 2.390783 3.569075 3.877037 4.158653 14 H 2.765098 2.402119 3.576736 3.334019 3.146797 15 H 2.167835 1.100762 2.671481 2.761695 3.111945 16 H 2.761692 2.671505 1.100766 2.167834 3.847958 6 7 8 9 10 6 H 0.000000 7 H 2.476291 0.000000 8 H 4.283732 4.996390 0.000000 9 C 3.437276 2.576460 3.680738 0.000000 10 H 4.158704 2.602248 4.379090 1.100219 0.000000 11 H 3.146866 2.548102 4.347181 1.099635 1.858240 12 C 3.898285 3.680712 2.576466 1.382914 2.154960 13 H 4.833829 4.379062 2.602214 2.154976 2.482733 14 H 3.996788 4.347178 2.548044 2.154717 3.101172 15 H 3.847959 3.728020 1.852504 2.916796 3.250081 16 H 3.111925 1.852491 3.728051 2.368750 2.315692 11 12 13 14 15 11 H 0.000000 12 C 2.154698 0.000000 13 H 3.101172 1.100219 0.000000 14 H 2.482852 1.099633 1.858215 0.000000 15 H 3.802096 2.368688 2.315593 3.042142 0.000000 16 H 3.042231 2.916822 3.250092 3.802116 2.094813 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 -1.255080 0.698782 -0.286633 2 6 0 -0.383629 1.414275 0.512274 3 6 0 -0.383748 -1.414232 0.512277 4 6 0 -1.255156 -0.698692 -0.286620 5 1 0 -1.843084 1.222756 -1.057195 6 1 0 -1.843221 -1.222640 -1.057146 7 1 0 -0.272299 -2.498177 0.370169 8 1 0 -0.272103 2.498214 0.370158 9 6 0 1.455971 -0.691519 -0.252097 10 1 0 2.000771 -1.241440 0.529734 11 1 0 1.300715 -1.241459 -1.191596 12 6 0 1.456017 0.691395 -0.252086 13 1 0 2.000823 1.241292 0.529758 14 1 0 1.300788 1.241393 -1.191553 15 1 0 -0.089258 1.047406 1.507478 16 1 0 -0.089384 -1.047407 1.507503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764393 3.8583059 2.4541172 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 142.1993577708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000265 0.000220 -0.004662 Ang= 0.54 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) = 0.111654646787 A.U. after 12 cycles NFock= 11 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 0.000010505 0.000006551 -0.000002322 2 6 -0.000014306 0.000003853 0.000015221 3 6 0.000001109 0.000000714 0.000013117 4 6 0.000015880 -0.000007257 0.000001229 5 1 0.000003225 0.000001735 -0.000001231 6 1 0.000000354 -0.000001388 0.000000274 7 1 -0.000001240 0.000002059 -0.000000903 8 1 -0.000000514 0.000000711 -0.000001724 9 6 -0.000008770 0.000012096 -0.000013228 10 1 -0.000003773 0.000004440 0.000002601 11 1 0.000000537 0.000003353 -0.000000533 12 6 0.000003328 -0.000020042 -0.000012725 13 1 0.000001788 -0.000002210 0.000004188 14 1 -0.000000343 -0.000000345 0.000002949 15 1 -0.000004990 0.000002728 -0.000006136 16 1 -0.000002790 -0.000007000 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020042 RMS 0.000006929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019380 RMS 0.000004066 Search for a saddle point. Step number 52 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 22 23 24 27 31 32 35 36 37 43 44 45 46 47 48 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09730 0.00164 0.01070 0.01154 0.01400 Eigenvalues --- 0.01801 0.02042 0.02648 0.02954 0.03293 Eigenvalues --- 0.03421 0.03585 0.03845 0.04551 0.04751 Eigenvalues --- 0.05056 0.05109 0.05563 0.06193 0.06833 Eigenvalues --- 0.06889 0.07846 0.08637 0.10487 0.11485 Eigenvalues --- 0.11759 0.15648 0.20335 0.30951 0.31074 Eigenvalues --- 0.31802 0.31861 0.32235 0.32337 0.33186 Eigenvalues --- 0.34112 0.39407 0.39923 0.45793 0.57040 Eigenvalues --- 0.59960 0.70216 Eigenvectors required to have negative eigenvalues: R9 R5 D3 D40 D6 1 -0.58931 -0.55413 -0.18944 -0.18201 -0.16872 R14 D42 D24 A9 R2 1 0.16299 0.15252 0.14856 0.14060 -0.12782 RFO step: Lambda0=2.844091941D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00002 0.00000 -0.00005 -0.00005 2.61133 R2 2.64084 -0.00001 0.00000 0.00001 0.00001 2.64086 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R5 4.00475 -0.00001 0.00000 0.00013 0.00013 4.00488 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61137 -0.00001 0.00000 -0.00004 -0.00004 2.61133 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00477 -0.00001 0.00000 0.00006 0.00006 4.00483 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61333 0.00002 0.00000 0.00000 0.00000 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.06635 0.00000 0.00000 -0.00001 -0.00001 2.06634 A4 2.09434 0.00000 0.00000 0.00004 0.00004 2.09439 A5 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73378 A6 2.11621 0.00000 0.00000 -0.00005 -0.00005 2.11616 A7 1.77391 0.00000 0.00000 0.00002 0.00002 1.77393 A8 2.00263 0.00000 0.00000 0.00001 0.00001 2.00264 A9 1.55106 0.00000 0.00000 -0.00001 -0.00001 1.55105 A10 2.09434 0.00000 0.00000 0.00004 0.00004 2.09438 A11 1.73384 0.00000 0.00000 -0.00005 -0.00005 1.73378 A12 2.11621 -0.00001 0.00000 -0.00008 -0.00008 2.11613 A13 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A14 2.00260 0.00000 0.00000 0.00005 0.00005 2.00265 A15 1.55111 0.00000 0.00000 -0.00001 -0.00001 1.55109 A16 2.11504 0.00000 0.00000 0.00003 0.00003 2.11508 A17 2.06638 0.00000 0.00000 -0.00004 -0.00004 2.06634 A18 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A19 1.57390 0.00000 0.00000 -0.00003 -0.00003 1.57387 A20 1.58584 0.00000 0.00000 -0.00005 -0.00005 1.58579 A21 1.91883 0.00000 0.00000 0.00002 0.00002 1.91885 A22 2.01205 0.00000 0.00000 -0.00006 -0.00006 2.01199 A23 2.09417 0.00000 0.00000 0.00006 0.00006 2.09423 A24 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A25 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A26 1.57386 0.00000 0.00000 0.00001 0.00001 1.57386 A27 1.58579 0.00000 0.00000 -0.00002 -0.00002 1.58577 A28 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A29 2.09457 0.00000 0.00000 -0.00001 -0.00001 2.09456 A30 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01200 D1 2.95123 0.00000 0.00000 0.00002 0.00002 2.95125 D2 1.04307 0.00000 0.00000 0.00000 0.00000 1.04307 D3 -0.60420 0.00000 0.00000 0.00004 0.00004 -0.60417 D4 -0.01126 0.00000 0.00000 0.00002 0.00002 -0.01124 D5 -1.91941 0.00000 0.00000 0.00000 0.00000 -1.91941 D6 2.71649 0.00000 0.00000 0.00004 0.00004 2.71654 D7 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00001 D8 -2.96469 0.00000 0.00000 0.00003 0.00003 -2.96465 D9 2.96463 0.00000 0.00000 0.00004 0.00004 2.96467 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 -0.90472 0.00000 0.00000 -0.00001 -0.00001 -0.90474 D12 -3.03746 0.00000 0.00000 -0.00005 -0.00005 -3.03751 D13 1.23361 0.00000 0.00000 -0.00004 -0.00004 1.23357 D14 -3.05930 0.00000 0.00000 -0.00005 -0.00005 -3.05935 D15 1.09115 0.00000 0.00000 -0.00009 -0.00009 1.09106 D16 -0.92096 0.00000 0.00000 -0.00008 -0.00008 -0.92105 D17 1.21596 0.00000 0.00000 -0.00006 -0.00006 1.21590 D18 -0.91677 0.00000 0.00000 -0.00010 -0.00010 -0.91688 D19 -2.92889 0.00000 0.00000 -0.00009 -0.00009 -2.92898 D20 -2.95119 0.00000 0.00000 -0.00008 -0.00008 -2.95127 D21 0.01128 0.00000 0.00000 -0.00007 -0.00007 0.01122 D22 -1.04304 0.00000 0.00000 -0.00006 -0.00006 -1.04310 D23 1.91944 0.00000 0.00000 -0.00005 -0.00005 1.91939 D24 0.60431 0.00000 0.00000 -0.00012 -0.00012 0.60419 D25 -2.71640 0.00000 0.00000 -0.00012 -0.00012 -2.71651 D26 3.03746 0.00000 0.00000 0.00006 0.00006 3.03752 D27 -1.23357 0.00000 0.00000 0.00000 0.00000 -1.23357 D28 0.90475 0.00000 0.00000 0.00000 0.00000 0.90474 D29 -1.09115 0.00000 0.00000 0.00010 0.00010 -1.09105 D30 0.92101 0.00000 0.00000 0.00004 0.00004 0.92105 D31 3.05932 0.00000 0.00000 0.00004 0.00004 3.05936 D32 0.91676 0.00000 0.00000 0.00014 0.00014 0.91690 D33 2.92892 0.00000 0.00000 0.00008 0.00008 2.92900 D34 -1.21596 0.00000 0.00000 0.00008 0.00008 -1.21587 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78558 0.00000 0.00000 0.00002 0.00002 1.78560 D37 -1.80082 0.00000 0.00000 0.00006 0.00006 -1.80076 D38 -1.78562 0.00000 0.00000 -0.00001 -0.00001 -1.78562 D39 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D40 2.69676 0.00000 0.00000 0.00005 0.00005 2.69681 D41 1.80082 0.00000 0.00000 -0.00003 -0.00003 1.80079 D42 -2.69677 0.00000 0.00000 -0.00002 -0.00002 -2.69679 D43 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.633174D-09 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(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6449 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3931 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9971 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3403 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2497 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6375 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7422 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.869 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.997 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.3416 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2499 -DE/DX = 0.0 ! ! A13 A(7,3,9) 101.6365 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.7408 -DE/DX = 0.0 ! ! A15 A(9,3,16) 88.8718 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.183 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3947 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6445 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.1777 -DE/DX = 0.0 ! ! A20 A(3,9,11) 90.8618 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.9409 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2819 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9872 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0082 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.9427 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.1753 -DE/DX = 0.0 ! ! A27 A(2,12,14) 90.8592 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9887 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0101 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2796 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.093 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7637 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6184 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.645 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9743 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6436 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8641 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.861 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8369 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0335 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6808 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2851 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5183 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7674 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6695 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5271 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8128 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0908 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.6466 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7618 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.9756 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6245 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6381 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0338 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6782 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8381 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.518 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.77 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2863 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 52.5265 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.8146 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -69.6691 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.0004 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.3064 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.1793 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.3084 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0015 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5128 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1796 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5136 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316313 -0.848914 -0.471643 2 6 0 0.031734 -1.146685 -0.410736 3 6 0 -0.879141 1.531047 -0.388163 4 6 0 -1.766351 0.474066 -0.460511 5 1 0 -2.058283 -1.655706 -0.359253 6 1 0 -2.845773 0.659340 -0.339794 7 1 0 -1.250445 2.548133 -0.200489 8 1 0 0.358548 -2.181927 -0.240369 9 6 0 0.055518 1.069941 1.457087 10 1 0 0.768128 1.894483 1.306096 11 1 0 -0.859798 1.334867 2.005911 12 6 0 0.500863 -0.239255 1.446032 13 1 0 1.567635 -0.455911 1.286227 14 1 0 -0.060227 -1.015632 1.986042 15 1 0 0.781672 -0.500015 -0.891452 16 1 0 0.107062 1.483130 -0.874778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 C 2.421219 2.828507 0.000000 4 C 1.397474 2.421243 1.381877 0.000000 5 H 1.101846 2.151725 3.398030 2.152070 0.000000 6 H 2.152084 3.398060 2.151710 1.101841 2.445396 7 H 3.408488 3.916614 1.098886 2.153027 4.283698 8 H 2.153038 1.098890 3.916618 3.408512 2.476311 9 C 3.046954 2.898752 2.119234 2.711356 3.898256 10 H 3.877045 3.569103 2.390836 3.400304 4.833822 11 H 3.334004 3.576746 2.402176 2.765150 3.996735 12 C 2.711326 2.119221 2.898733 3.046964 3.437239 13 H 3.400252 2.390783 3.569075 3.877037 4.158653 14 H 2.765098 2.402119 3.576736 3.334019 3.146797 15 H 2.167835 1.100762 2.671481 2.761695 3.111945 16 H 2.761692 2.671505 1.100766 2.167834 3.847958 6 7 8 9 10 6 H 0.000000 7 H 2.476291 0.000000 8 H 4.283732 4.996390 0.000000 9 C 3.437276 2.576460 3.680738 0.000000 10 H 4.158704 2.602248 4.379090 1.100219 0.000000 11 H 3.146866 2.548102 4.347181 1.099635 1.858240 12 C 3.898285 3.680712 2.576466 1.382914 2.154960 13 H 4.833829 4.379062 2.602214 2.154976 2.482733 14 H 3.996788 4.347178 2.548044 2.154717 3.101172 15 H 3.847959 3.728020 1.852504 2.916796 3.250081 16 H 3.111925 1.852491 3.728051 2.368750 2.315692 11 12 13 14 15 11 H 0.000000 12 C 2.154698 0.000000 13 H 3.101172 1.100219 0.000000 14 H 2.482852 1.099633 1.858215 0.000000 15 H 3.802096 2.368688 2.315593 3.042142 0.000000 16 H 3.042231 2.916822 3.250092 3.802116 2.094813 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 -1.255080 0.698782 -0.286633 2 6 0 -0.383629 1.414275 0.512274 3 6 0 -0.383748 -1.414232 0.512277 4 6 0 -1.255156 -0.698692 -0.286620 5 1 0 -1.843084 1.222756 -1.057195 6 1 0 -1.843221 -1.222640 -1.057146 7 1 0 -0.272299 -2.498177 0.370169 8 1 0 -0.272103 2.498214 0.370158 9 6 0 1.455971 -0.691519 -0.252097 10 1 0 2.000771 -1.241440 0.529734 11 1 0 1.300715 -1.241459 -1.191596 12 6 0 1.456017 0.691395 -0.252086 13 1 0 2.000823 1.241292 0.529758 14 1 0 1.300788 1.241393 -1.191553 15 1 0 -0.089258 1.047406 1.507478 16 1 0 -0.089384 -1.047407 1.507503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764393 3.8583059 2.4541172 ********************************************************************** 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 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -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 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165119 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878538 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878537 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.897625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897621 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212134 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895381 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891993 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212136 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895384 0.000000 0.000000 0.000000 14 H 0.000000 0.891995 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken charges: 1 1 C -0.165119 2 C -0.169140 3 C -0.169136 4 C -0.165123 5 H 0.121462 6 H 0.121463 7 H 0.102375 8 H 0.102379 9 C -0.212134 10 H 0.104619 11 H 0.108007 12 C -0.212136 13 H 0.104616 14 H 0.108005 15 H 0.109931 16 H 0.109929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043657 2 C 0.043170 3 C 0.043168 4 C -0.043659 9 C 0.000492 12 C 0.000486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5606 N-N= 1.421993577708D+02 E-N=-2.403664447027D+02 KE=-2.140085873233D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RAM1|ZDO|C6H10|HD1311|12-Feb-2014|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,-1.3163130235,-0.8489139818,-0.4716432207|C,0.0317339442, -1.1466852171,-0.4107358696|C,-0.8791408932,1.5310469759,-0.3881627276 |C,-1.7663505719,0.474065626,-0.4605109435|H,-2.0582826092,-1.65570628 88,-0.359252599|H,-2.8457734695,0.659339987,-0.3397936913|H,-1.2504448 588,2.5481327697,-0.2004893235|H,0.3585484313,-2.1819271027,-0.2403692 295|C,0.0555176304,1.0699414357,1.457086983|H,0.7681283644,1.894483178 ,1.3060961329|H,-0.8597983324,1.3348668554,2.0059111941|C,0.5008628644 ,-0.2392551702,1.4460322015|H,1.5676353683,-0.4559114837,1.2862267552| H,-0.0602265637,-1.0156318104,1.9860423743|H,0.7816717763,-0.500015232 9,-0.8914520637|H,0.1070621328,1.4831299698,-0.8747777925||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.1116546|RMSD=4.601e-009|RMSF=6.929e-006|D ipole=0.1760139,0.0588548,0.1191342|PG=C01 [X(C6H10)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 2 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 14:44:10 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3163130235,-0.8489139818,-0.4716432207 C,0,0.0317339442,-1.1466852171,-0.4107358696 C,0,-0.8791408932,1.5310469759,-0.3881627276 C,0,-1.7663505719,0.474065626,-0.4605109435 H,0,-2.0582826092,-1.6557062888,-0.359252599 H,0,-2.8457734695,0.659339987,-0.3397936913 H,0,-1.2504448588,2.5481327697,-0.2004893235 H,0,0.3585484313,-2.1819271027,-0.2403692295 C,0,0.0555176304,1.0699414357,1.457086983 H,0,0.7681283644,1.894483178,1.3060961329 H,0,-0.8597983324,1.3348668554,2.0059111941 C,0,0.5008628644,-0.2392551702,1.4460322015 H,0,1.5676353683,-0.4559114837,1.2862267552 H,0,-0.0602265637,-1.0156318104,1.9860423743 H,0,0.7816717763,-0.5000152329,-0.8914520637 H,0,0.1070621328,1.4831299698,-0.8747777925 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(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1845 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6449 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3931 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9971 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3403 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.2497 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 101.6375 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.7422 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 88.869 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.997 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 99.3416 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.2499 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 101.6365 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 114.7408 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 88.8718 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.183 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3947 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6445 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 90.1777 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 90.8618 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.9409 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2819 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9872 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0082 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.9427 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 90.1753 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 90.8592 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9887 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0101 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2796 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.093 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7637 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -34.6184 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.645 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -109.9743 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 155.6436 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.002 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8641 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.861 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0011 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -51.8369 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -174.0335 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 70.6808 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.2851 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5183 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.7674 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 69.6695 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -52.5271 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -167.8128 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -169.0908 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 0.6466 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -59.7618 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 109.9756 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 34.6245 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -155.6381 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 174.0338 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -70.6782 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 51.8381 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.518 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.77 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.2863 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 52.5265 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 167.8146 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -69.6691 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) -0.0004 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 102.3064 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -103.1793 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.3084 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0015 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.5128 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.1796 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.5136 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0007 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 -1.316313 -0.848914 -0.471643 2 6 0 0.031734 -1.146685 -0.410736 3 6 0 -0.879141 1.531047 -0.388163 4 6 0 -1.766351 0.474066 -0.460511 5 1 0 -2.058283 -1.655706 -0.359253 6 1 0 -2.845773 0.659340 -0.339794 7 1 0 -1.250445 2.548133 -0.200489 8 1 0 0.358548 -2.181927 -0.240369 9 6 0 0.055518 1.069941 1.457087 10 1 0 0.768128 1.894483 1.306096 11 1 0 -0.859798 1.334867 2.005911 12 6 0 0.500863 -0.239255 1.446032 13 1 0 1.567635 -0.455911 1.286227 14 1 0 -0.060227 -1.015632 1.986042 15 1 0 0.781672 -0.500015 -0.891452 16 1 0 0.107062 1.483130 -0.874778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381886 0.000000 3 C 2.421219 2.828507 0.000000 4 C 1.397474 2.421243 1.381877 0.000000 5 H 1.101846 2.151725 3.398030 2.152070 0.000000 6 H 2.152084 3.398060 2.151710 1.101841 2.445396 7 H 3.408488 3.916614 1.098886 2.153027 4.283698 8 H 2.153038 1.098890 3.916618 3.408512 2.476311 9 C 3.046954 2.898752 2.119234 2.711356 3.898256 10 H 3.877045 3.569103 2.390836 3.400304 4.833822 11 H 3.334004 3.576746 2.402176 2.765150 3.996735 12 C 2.711326 2.119221 2.898733 3.046964 3.437239 13 H 3.400252 2.390783 3.569075 3.877037 4.158653 14 H 2.765098 2.402119 3.576736 3.334019 3.146797 15 H 2.167835 1.100762 2.671481 2.761695 3.111945 16 H 2.761692 2.671505 1.100766 2.167834 3.847958 6 7 8 9 10 6 H 0.000000 7 H 2.476291 0.000000 8 H 4.283732 4.996390 0.000000 9 C 3.437276 2.576460 3.680738 0.000000 10 H 4.158704 2.602248 4.379090 1.100219 0.000000 11 H 3.146866 2.548102 4.347181 1.099635 1.858240 12 C 3.898285 3.680712 2.576466 1.382914 2.154960 13 H 4.833829 4.379062 2.602214 2.154976 2.482733 14 H 3.996788 4.347178 2.548044 2.154717 3.101172 15 H 3.847959 3.728020 1.852504 2.916796 3.250081 16 H 3.111925 1.852491 3.728051 2.368750 2.315692 11 12 13 14 15 11 H 0.000000 12 C 2.154698 0.000000 13 H 3.101172 1.100219 0.000000 14 H 2.482852 1.099633 1.858215 0.000000 15 H 3.802096 2.368688 2.315593 3.042142 0.000000 16 H 3.042231 2.916822 3.250092 3.802116 2.094813 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 -1.255080 0.698782 -0.286633 2 6 0 -0.383629 1.414275 0.512274 3 6 0 -0.383748 -1.414232 0.512277 4 6 0 -1.255156 -0.698692 -0.286620 5 1 0 -1.843084 1.222756 -1.057195 6 1 0 -1.843221 -1.222640 -1.057146 7 1 0 -0.272299 -2.498177 0.370169 8 1 0 -0.272103 2.498214 0.370158 9 6 0 1.455971 -0.691519 -0.252097 10 1 0 2.000771 -1.241440 0.529734 11 1 0 1.300715 -1.241459 -1.191596 12 6 0 1.456017 0.691395 -0.252086 13 1 0 2.000823 1.241292 0.529758 14 1 0 1.300788 1.241393 -1.191553 15 1 0 -0.089258 1.047406 1.507478 16 1 0 -0.089384 -1.047407 1.507503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764393 3.8583059 2.4541172 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 142.1993577708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\ii)transitionstate.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) = 0.111654646787 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-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=3.32D-09 Max=1.36D-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 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -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 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165119 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169136 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878538 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878537 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.897625 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897621 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212134 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895381 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891993 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212136 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 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895384 0.000000 0.000000 0.000000 14 H 0.000000 0.891995 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken charges: 1 1 C -0.165119 2 C -0.169140 3 C -0.169136 4 C -0.165123 5 H 0.121462 6 H 0.121463 7 H 0.102375 8 H 0.102379 9 C -0.212134 10 H 0.104619 11 H 0.108007 12 C -0.212136 13 H 0.104616 14 H 0.108005 15 H 0.109931 16 H 0.109929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043657 2 C 0.043170 3 C 0.043168 4 C -0.043659 9 C 0.000492 12 C 0.000486 APT charges: 1 1 C -0.168919 2 C -0.032836 3 C -0.032815 4 C -0.168935 5 H 0.101529 6 H 0.101534 7 H 0.067315 8 H 0.067322 9 C -0.129061 10 H 0.064613 11 H 0.052431 12 C -0.129053 13 H 0.064610 14 H 0.052430 15 H 0.044901 16 H 0.044897 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067391 2 C 0.079387 3 C 0.079397 4 C -0.067402 9 C -0.012017 12 C -0.012013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5461 Y= 0.0000 Z= 0.1265 Tot= 0.5606 N-N= 1.421993577708D+02 E-N=-2.403664446979D+02 KE=-2.140085873328D+01 Exact polarizability: 66.767 0.000 74.362 8.391 0.000 41.026 Approx polarizability: 55.353 0.000 63.270 7.299 0.000 28.362 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 --- -956.3643 -0.9975 -0.0408 -0.0032 0.0370 2.9484 Low frequencies --- 3.5375 147.2069 246.6252 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3280920 1.4056049 1.2374122 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 -- -956.3643 147.2069 246.6252 Red. masses -- 6.2251 1.9526 4.8569 Frc consts -- 3.3546 0.0249 0.1741 IR Inten -- 5.6180 0.2692 0.3401 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 1 0.08 0.05 -0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 8 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 9 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 10 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 11 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 -0.19 0.27 -0.02 12 6 -0.29 0.13 0.12 0.06 -0.02 0.17 0.03 0.23 0.03 13 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 14 1 0.22 -0.06 -0.09 0.21 0.23 0.29 0.19 0.27 0.02 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 -- 272.4116 389.6079 422.1381 Red. masses -- 2.8224 2.8255 2.0649 Frc consts -- 0.1234 0.2527 0.2168 IR Inten -- 0.4648 0.0432 2.4980 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 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 8 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 9 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 10 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 11 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 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 -- 505.9743 629.6351 685.4706 Red. masses -- 3.5548 2.0821 1.0990 Frc consts -- 0.5362 0.4863 0.3042 IR Inten -- 0.8467 0.5527 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 -0.01 0.00 -0.02 2 6 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 0.08 -0.01 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 0.07 -0.25 -0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 -0.05 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 -0.05 9 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 0.38 -0.11 -0.29 11 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 0.06 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 0.02 0.00 0.05 13 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 14 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 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 -- 729.5063 816.7727 876.3641 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2688 0.3662 0.3665 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 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 10 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 11 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 14 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 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 -- 916.1888 923.2277 938.4579 Red. masses -- 1.2153 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2627 29.2409 0.9493 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 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 8 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 11 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 12 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 14 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 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 -- 984.3597 992.5064 1046.3993 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6416 2.4792 1.3739 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 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 8 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 10 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 11 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 13 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 14 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 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 -- 1088.5034 1100.6196 1101.1139 Red. masses -- 1.5752 1.2070 1.3599 Frc consts -- 1.0997 0.8614 0.9715 IR Inten -- 0.1026 35.2385 0.0468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 2 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 4 6 0.01 0.06 0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 5 1 -0.01 0.21 0.02 0.01 -0.05 -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 1 0.21 -0.11 0.36 -0.27 -0.04 0.12 -0.38 0.00 -0.02 8 1 -0.21 -0.11 -0.36 -0.26 0.04 0.12 0.38 0.00 0.01 9 6 0.04 0.01 -0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 10 1 -0.12 -0.04 0.06 -0.31 -0.09 0.15 -0.27 -0.10 0.13 11 1 -0.20 -0.01 0.04 -0.35 -0.11 0.11 -0.30 -0.04 0.07 12 6 -0.04 0.01 0.01 0.04 0.00 -0.02 -0.08 0.01 0.02 13 1 0.12 -0.04 -0.06 -0.31 0.09 0.15 0.28 -0.10 -0.13 14 1 0.20 -0.01 -0.04 -0.35 0.11 0.11 0.31 -0.04 -0.08 15 1 0.37 0.22 0.02 -0.34 0.05 0.10 0.24 -0.19 -0.15 16 1 -0.37 0.22 -0.02 -0.34 -0.05 0.11 -0.24 -0.18 0.15 22 23 24 A A A Frequencies -- 1170.6450 1208.3129 1268.0100 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0807 0.2401 0.4082 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 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 11 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 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 -- 1353.6782 1370.8379 1393.0696 Red. masses -- 1.1967 1.2485 1.1026 Frc consts -- 1.2921 1.3824 1.2608 IR Inten -- 0.0221 0.4077 0.7304 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 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 8 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 9 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 10 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 11 1 -0.07 0.38 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.09 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 13 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 14 1 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.10 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 -- 1395.5923 1484.0758 1540.6081 Red. masses -- 1.1157 1.8381 3.7963 Frc consts -- 1.2803 2.3853 5.3088 IR Inten -- 0.2939 0.9726 3.6774 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 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 8 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 10 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 11 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 13 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 14 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 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 -- 1689.6557 1720.4109 3144.6689 Red. masses -- 6.6516 8.8677 1.0978 Frc consts -- 11.1886 15.4641 6.3964 IR Inten -- 3.8895 0.0626 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 0.19 -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 0.00 0.01 0.05 0.04 0.06 7 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 8 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 9 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 10 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 11 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 14 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 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 -0.17 34 35 36 A A A Frequencies -- 3149.1888 3150.6582 3174.2076 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5810 IR Inten -- 3.0273 0.7800 7.6452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 3 6 0.01 0.04 0.04 -0.01 -0.03 -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 0.14 -0.13 0.18 0.19 -0.17 0.24 0.04 -0.03 0.05 6 1 0.14 0.13 0.18 -0.19 -0.17 -0.24 0.03 0.03 0.04 7 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 1 0.04 0.30 -0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 10 1 0.02 -0.03 0.03 0.08 -0.09 0.11 -0.28 0.30 -0.40 11 1 0.00 0.02 0.02 0.02 0.08 0.12 -0.05 -0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 13 1 0.02 0.03 0.04 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 14 1 0.00 -0.02 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 15 1 -0.16 0.18 -0.52 -0.14 0.16 -0.46 0.00 0.00 -0.01 16 1 -0.16 -0.18 -0.53 0.14 0.16 0.45 0.00 0.00 -0.02 37 38 39 A A A Frequencies -- 3174.5875 3183.4529 3187.2247 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2886 IR Inten -- 12.3868 42.2097 18.2814 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 0.00 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 -0.04 0.04 -0.06 6 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 -0.04 -0.04 -0.06 7 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 8 1 -0.03 -0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 10 1 0.00 0.00 0.00 -0.05 0.05 -0.07 0.19 -0.18 0.29 11 1 0.00 -0.01 -0.02 0.01 0.02 0.04 -0.09 -0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 0.00 0.01 -0.05 -0.05 -0.07 0.19 0.18 0.29 14 1 0.00 -0.02 0.03 0.01 -0.02 0.04 -0.09 0.28 -0.49 15 1 0.08 -0.08 0.26 -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 -0.06 40 41 42 A A A Frequencies -- 3195.8962 3197.8561 3198.5533 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3319 IR Inten -- 2.1604 4.4211 40.7160 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 1 -0.05 0.46 0.07 -0.06 0.61 0.09 -0.04 0.37 0.05 8 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 9 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 10 1 0.14 -0.14 0.21 -0.04 0.04 -0.06 -0.18 0.18 -0.27 11 1 -0.05 -0.16 -0.29 0.01 0.03 0.05 0.06 0.19 0.34 12 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 13 1 -0.14 -0.14 -0.21 -0.04 -0.04 -0.06 0.18 0.18 0.27 14 1 0.05 -0.16 0.29 0.01 -0.03 0.06 -0.06 0.19 -0.34 15 1 0.07 -0.11 0.25 -0.08 0.13 -0.29 0.06 -0.09 0.21 16 1 -0.07 -0.11 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.21 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.37661 467.75483 735.39325 X 0.99964 0.00002 0.02693 Y -0.00002 1.00000 0.00000 Z -0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37644 3.85831 2.45412 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.0 (Joules/Mol) 88.86830 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.80 354.84 391.94 560.56 607.36 (Kelvin) 727.98 905.90 986.24 1049.60 1175.15 1260.89 1318.19 1328.32 1350.23 1416.27 1427.99 1505.53 1566.11 1583.54 1584.26 1684.29 1738.49 1824.38 1947.64 1972.33 2004.31 2007.94 2135.25 2216.59 2431.03 2475.28 4524.47 4530.97 4533.09 4566.97 4567.52 4580.27 4585.70 4598.18 4601.00 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207948D-51 -51.682044 -119.002305 Total V=0 0.287603D+14 13.458794 30.990018 Vib (Bot) 0.527711D-64 -64.277604 -148.004653 Vib (Bot) 1 0.137854D+01 0.139420 0.321027 Vib (Bot) 2 0.792628D+00 -0.100931 -0.232401 Vib (Bot) 3 0.708572D+00 -0.149616 -0.344504 Vib (Bot) 4 0.460929D+00 -0.336366 -0.774512 Vib (Bot) 5 0.415272D+00 -0.381667 -0.878822 Vib (Bot) 6 0.323099D+00 -0.490665 -1.129797 Vib (V=0) 0.729851D+01 0.863234 1.987670 Vib (V=0) 1 0.196642D+01 0.293676 0.676214 Vib (V=0) 2 0.143715D+01 0.157504 0.362665 Vib (V=0) 3 0.136722D+01 0.135839 0.312781 Vib (V=0) 4 0.118004D+01 0.071897 0.165549 Vib (V=0) 5 0.114996D+01 0.060684 0.139729 Vib (V=0) 6 0.109531D+01 0.039537 0.091037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010505 0.000006551 -0.000002323 2 6 -0.000014307 0.000003853 0.000015221 3 6 0.000001109 0.000000714 0.000013117 4 6 0.000015880 -0.000007256 0.000001228 5 1 0.000003225 0.000001736 -0.000001232 6 1 0.000000354 -0.000001388 0.000000274 7 1 -0.000001240 0.000002059 -0.000000903 8 1 -0.000000514 0.000000711 -0.000001724 9 6 -0.000008770 0.000012096 -0.000013227 10 1 -0.000003773 0.000004440 0.000002601 11 1 0.000000537 0.000003353 -0.000000533 12 6 0.000003328 -0.000020042 -0.000012726 13 1 0.000001788 -0.000002210 0.000004188 14 1 -0.000000343 -0.000000345 0.000002950 15 1 -0.000004990 0.000002728 -0.000006136 16 1 -0.000002790 -0.000007000 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020042 RMS 0.000006929 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019380 RMS 0.000004066 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 --- -0.09596 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06679 0.06759 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13405 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46854 0.60909 Eigenvalues --- 0.61210 0.72707 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D42 R14 1 -0.57800 -0.57799 -0.17503 0.17503 0.15643 D3 D24 D6 D25 R2 1 -0.15249 0.15249 -0.14057 0.14057 -0.13473 Angle between quadratic step and forces= 77.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61139 -0.00002 0.00000 -0.00005 -0.00005 2.61134 R2 2.64084 -0.00001 0.00000 0.00001 0.00001 2.64085 R3 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R4 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R5 4.00475 -0.00001 0.00000 0.00008 0.00008 4.00483 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61137 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R8 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R9 4.00477 -0.00001 0.00000 0.00006 0.00006 4.00483 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61333 0.00002 0.00000 0.00000 0.00000 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A2 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A3 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A4 2.09434 0.00000 0.00000 0.00004 0.00004 2.09438 A5 1.73382 0.00000 0.00000 -0.00002 -0.00002 1.73379 A6 2.11621 0.00000 0.00000 -0.00006 -0.00006 2.11615 A7 1.77391 0.00000 0.00000 0.00001 0.00001 1.77392 A8 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A9 1.55106 0.00000 0.00000 0.00002 0.00002 1.55107 A10 2.09434 0.00000 0.00000 0.00004 0.00004 2.09438 A11 1.73384 0.00000 0.00000 -0.00005 -0.00005 1.73379 A12 2.11621 -0.00001 0.00000 -0.00006 -0.00006 2.11615 A13 1.77389 0.00000 0.00000 0.00003 0.00003 1.77392 A14 2.00260 0.00000 0.00000 0.00004 0.00004 2.00265 A15 1.55111 0.00000 0.00000 -0.00003 -0.00003 1.55107 A16 2.11504 0.00000 0.00000 0.00002 0.00002 2.11507 A17 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A18 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A19 1.57390 0.00000 0.00000 -0.00002 -0.00002 1.57387 A20 1.58584 0.00000 0.00000 -0.00006 -0.00006 1.58578 A21 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A22 2.01205 0.00000 0.00000 -0.00006 -0.00006 2.01199 A23 2.09417 0.00000 0.00000 0.00007 0.00007 2.09424 A24 2.09454 0.00000 0.00000 0.00001 0.00001 2.09455 A25 1.91886 0.00000 0.00000 -0.00002 -0.00002 1.91884 A26 1.57386 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A28 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A29 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A30 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 D1 2.95123 0.00000 0.00000 0.00002 0.00002 2.95126 D2 1.04307 0.00000 0.00000 0.00001 0.00001 1.04308 D3 -0.60420 0.00000 0.00000 0.00002 0.00002 -0.60419 D4 -0.01126 0.00000 0.00000 0.00003 0.00003 -0.01123 D5 -1.91941 0.00000 0.00000 0.00001 0.00001 -1.91940 D6 2.71649 0.00000 0.00000 0.00002 0.00002 2.71651 D7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D8 -2.96469 0.00000 0.00000 0.00002 0.00002 -2.96467 D9 2.96463 0.00000 0.00000 0.00003 0.00003 2.96467 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.90472 0.00000 0.00000 -0.00002 -0.00002 -0.90475 D12 -3.03746 0.00000 0.00000 -0.00007 -0.00007 -3.03753 D13 1.23361 0.00000 0.00000 -0.00005 -0.00005 1.23356 D14 -3.05930 0.00000 0.00000 -0.00006 -0.00006 -3.05936 D15 1.09115 0.00000 0.00000 -0.00010 -0.00010 1.09105 D16 -0.92096 0.00000 0.00000 -0.00009 -0.00009 -0.92105 D17 1.21596 0.00000 0.00000 -0.00008 -0.00008 1.21588 D18 -0.91677 0.00000 0.00000 -0.00013 -0.00013 -0.91690 D19 -2.92889 0.00000 0.00000 -0.00011 -0.00011 -2.92900 D20 -2.95119 0.00000 0.00000 -0.00006 -0.00006 -2.95126 D21 0.01128 0.00000 0.00000 -0.00006 -0.00006 0.01123 D22 -1.04304 0.00000 0.00000 -0.00004 -0.00004 -1.04308 D23 1.91944 0.00000 0.00000 -0.00004 -0.00004 1.91940 D24 0.60431 0.00000 0.00000 -0.00012 -0.00012 0.60419 D25 -2.71640 0.00000 0.00000 -0.00011 -0.00011 -2.71651 D26 3.03746 0.00000 0.00000 0.00006 0.00006 3.03753 D27 -1.23357 0.00000 0.00000 0.00001 0.00001 -1.23356 D28 0.90475 0.00000 0.00000 0.00000 0.00000 0.90475 D29 -1.09115 0.00000 0.00000 0.00010 0.00010 -1.09105 D30 0.92101 0.00000 0.00000 0.00004 0.00004 0.92105 D31 3.05932 0.00000 0.00000 0.00003 0.00003 3.05936 D32 0.91676 0.00000 0.00000 0.00014 0.00014 0.91690 D33 2.92892 0.00000 0.00000 0.00008 0.00008 2.92900 D34 -1.21596 0.00000 0.00000 0.00007 0.00007 -1.21588 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.78558 0.00000 0.00000 0.00004 0.00004 1.78562 D37 -1.80082 0.00000 0.00000 0.00005 0.00005 -1.80077 D38 -1.78562 0.00000 0.00000 0.00000 0.00000 -1.78562 D39 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D40 2.69676 0.00000 0.00000 0.00004 0.00004 2.69679 D41 1.80082 0.00000 0.00000 -0.00005 -0.00005 1.80077 D42 -2.69677 0.00000 0.00000 -0.00002 -0.00002 -2.69679 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.897872D-09 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(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1845 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6449 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3931 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9971 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3403 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2497 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6375 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7422 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.869 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.997 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.3416 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2499 -DE/DX = 0.0 ! ! A13 A(7,3,9) 101.6365 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.7408 -DE/DX = 0.0 ! ! A15 A(9,3,16) 88.8718 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.183 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3947 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6445 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.1777 -DE/DX = 0.0 ! ! A20 A(3,9,11) 90.8618 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.9409 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2819 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9872 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0082 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.9427 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.1753 -DE/DX = 0.0 ! ! A27 A(2,12,14) 90.8592 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9887 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0101 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2796 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.093 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7637 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6184 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.645 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9743 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6436 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.002 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8641 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.861 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0011 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8369 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0335 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6808 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2851 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5183 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7674 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6695 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5271 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8128 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0908 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.6466 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7618 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.9756 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6245 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6381 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0338 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6782 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8381 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.518 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.77 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2863 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 52.5265 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.8146 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -69.6691 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.0004 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.3064 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.1793 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.3084 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0015 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5128 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1796 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5136 -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 Wed Feb 12 14:44:12 2014.