Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10640. 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 15-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.98104 0.79419 -0.35391 H -5.03653 0.79438 -0.52954 C -3.28244 1.88803 0.01858 H -3.78549 2.79612 0.27782 C -1.71522 1.80747 0.03261 H -1.3312 2.7736 0.28564 C -3.11821 -0.42651 -0.46907 H -3.69392 -1.29701 -0.70505 C -2.05731 -0.65588 1.55979 H -2.2852 -1.35563 2.33653 H -1.3867 -1.35471 1.10502 C -0.87457 0.24349 1.48875 H -0.07018 -0.30588 1.04597 H -0.52149 0.65844 2.40965 H -2.3332 -0.25489 -1.1756 H -1.50946 1.47684 -0.964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3503 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4993 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5693 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.2963 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.301 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.4875 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.744 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.7268 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 112.5198 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.737 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.5257 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.724 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 108.3108 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 113.9679 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 101.5117 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 109.4891 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 115.4833 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 108.0457 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 111.6961 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 106.1875 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 110.0198 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.189 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 112.3089 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 105.0671 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 127.3781 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 88.8148 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 105.3204 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 90.8537 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 126.8267 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 82.8913 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 98.6843 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 111.2535 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 113.7296 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 107.883 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 117.1117 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.8905 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.824 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.8581 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -171.0957 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 10.2222 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -2.4688 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -123.8386 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 122.9666 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 176.4511 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 55.0814 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -58.1135 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 176.2428 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -61.6369 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 54.2443 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) -2.4395 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 119.6808 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -124.438 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 24.2038 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) 137.3271 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) -100.5975 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 145.6733 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -101.2034 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 20.872 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -87.7918 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 25.3315 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 147.4069 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) 104.021 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) -165.81 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) -83.5112 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -17.6734 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 72.4956 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) 154.7944 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -139.4074 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -49.2384 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 33.0604 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) 28.7708 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -86.989 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 151.1515 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -158.7065 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 85.5337 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) -36.3258 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 115.5733 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.1864 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -122.046 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 -3.981042 0.794185 -0.353912 2 1 0 -5.036530 0.794383 -0.529537 3 6 0 -3.282437 1.888033 0.018577 4 1 0 -3.785491 2.796124 0.277820 5 6 0 -1.715221 1.807474 0.032614 6 1 0 -1.331205 2.773604 0.285644 7 6 0 -3.118215 -0.426512 -0.469066 8 1 0 -3.693923 -1.297012 -0.705053 9 6 0 -2.057315 -0.655881 1.559793 10 1 0 -2.285202 -1.355630 2.336529 11 1 0 -1.386701 -1.354709 1.105021 12 6 0 -0.874566 0.243486 1.488751 13 1 0 -0.070177 -0.305882 1.045973 14 1 0 -0.521495 0.658444 2.409648 15 1 0 -2.333197 -0.254891 -1.175603 16 1 0 -1.509462 1.476844 -0.964004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.350296 2.138537 0.000000 4 H 2.108337 2.494773 1.070000 0.000000 5 C 2.511992 3.517594 1.569348 2.307287 0.000000 6 H 3.368793 4.279168 2.159368 2.454402 1.070000 7 C 1.499277 2.274681 2.371050 3.374682 2.685287 8 H 2.139823 2.491452 3.292031 4.210485 3.754630 9 C 3.076635 3.917179 3.216795 4.067725 2.918463 10 H 3.838757 4.517377 4.109590 4.870956 3.954508 11 H 3.671081 4.540003 3.910185 4.864963 3.355202 12 C 3.653611 4.658210 3.265546 4.056575 2.296322 13 H 4.297056 5.325174 4.023360 4.900618 2.863449 14 H 4.429916 5.389140 3.853818 4.446126 2.897507 15 H 2.119228 2.970924 2.630445 3.678354 2.468811 16 H 2.635706 3.618664 2.068328 2.909112 1.070000 6 7 8 9 10 6 H 0.000000 7 C 3.742156 0.000000 8 H 4.809764 1.070000 0.000000 9 C 3.729888 2.300954 2.866891 0.000000 10 H 4.708165 3.070592 3.352485 1.070000 0.000000 11 H 4.209207 2.517427 2.933082 1.070000 1.524440 12 C 2.838570 3.052197 3.890332 1.487550 2.294732 13 H 3.413433 3.405940 4.144872 2.082121 2.770170 14 H 3.104984 4.025802 4.856899 2.192817 2.678153 15 H 3.508705 1.070000 1.777360 2.778362 3.680897 16 H 1.809691 2.540829 3.540226 3.349360 4.417941 11 12 13 14 15 11 H 0.000000 12 C 1.721557 0.000000 13 H 1.684269 1.070000 0.000000 14 H 2.550180 1.070000 1.730093 0.000000 15 H 2.703091 3.078111 3.171633 4.119523 0.000000 16 H 3.509078 2.817849 3.047895 3.609347 1.929306 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 1.611099 -0.568831 -0.253940 2 1 0 2.459374 -1.075436 -0.664648 3 6 0 1.365479 0.747160 -0.430394 4 1 0 1.958316 1.328440 -1.105344 5 6 0 0.211545 1.412081 0.399770 6 1 0 0.202871 2.460031 0.183843 7 6 0 0.549943 -1.246999 0.559613 8 1 0 0.725274 -2.299475 0.639944 9 6 0 -1.445706 -0.814895 -0.501076 10 1 0 -2.017463 -1.485701 -1.107717 11 1 0 -1.958865 -1.146474 0.377345 12 6 0 -1.866169 0.526993 -0.015944 13 1 0 -2.418102 0.390576 0.890512 14 1 0 -2.462283 1.120004 -0.677673 15 1 0 0.464339 -0.775311 1.516212 16 1 0 0.489403 1.150289 1.399350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7472669 2.8687976 2.0952287 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 138.0191403532 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) = 0.322449607191 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0153 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=1.53D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.07D-03 Max=3.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.67D-04 Max=9.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.12D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.38D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.38D-06 Max=2.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.32D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=1.24D-07 Max=1.31D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.78D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.37D-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 -- -1.31835 -1.18880 -1.03987 -0.91829 -0.80621 Alpha occ. eigenvalues -- -0.69175 -0.60605 -0.54990 -0.52319 -0.50696 Alpha occ. eigenvalues -- -0.47601 -0.46782 -0.43700 -0.41967 -0.39511 Alpha occ. eigenvalues -- -0.33205 -0.31468 Alpha virt. eigenvalues -- -0.00031 0.01301 0.07420 0.13962 0.15208 Alpha virt. eigenvalues -- 0.16170 0.16936 0.17851 0.17990 0.18166 Alpha virt. eigenvalues -- 0.18761 0.18876 0.19421 0.19943 0.20316 Alpha virt. eigenvalues -- 0.20927 0.22032 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184338 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.866032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162126 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.877431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.146938 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914213 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.098515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916184 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.217499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861218 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.984733 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124583 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.925422 0.000000 0.000000 0.000000 14 H 0.000000 0.912529 0.000000 0.000000 15 H 0.000000 0.000000 0.898916 0.000000 16 H 0.000000 0.000000 0.000000 0.909323 Mulliken charges: 1 1 C -0.184338 2 H 0.133968 3 C -0.162126 4 H 0.122569 5 C -0.146938 6 H 0.085787 7 C -0.098515 8 H 0.083816 9 C -0.217499 10 H 0.138782 11 H 0.015267 12 C -0.124583 13 H 0.074578 14 H 0.087471 15 H 0.101084 16 H 0.090677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050371 3 C -0.039557 5 C 0.029527 7 C 0.086386 9 C -0.063451 12 C 0.037466 APT charges: 1 1 C -0.184338 2 H 0.133968 3 C -0.162126 4 H 0.122569 5 C -0.146938 6 H 0.085787 7 C -0.098515 8 H 0.083816 9 C -0.217499 10 H 0.138782 11 H 0.015267 12 C -0.124583 13 H 0.074578 14 H 0.087471 15 H 0.101084 16 H 0.090677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050371 3 C -0.039557 5 C 0.029527 7 C 0.086386 9 C -0.063451 12 C 0.037466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1396 Y= -0.2351 Z= 0.6496 Tot= 0.7048 N-N= 1.380191403532D+02 E-N=-2.322734179693D+02 KE=-2.113646941132D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.061 0.540 54.897 6.288 -2.070 29.343 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 0.063911107 -0.036349757 0.012115577 2 1 -0.016438057 -0.006360602 0.002015009 3 6 0.076268522 -0.016864503 0.005628924 4 1 -0.000737834 0.018313619 0.006487354 5 6 -0.085252454 -0.015752385 0.037737835 6 1 0.018228459 0.010242320 0.015207951 7 6 -0.044549130 0.042432304 0.045368794 8 1 -0.005805501 -0.026331054 0.010041632 9 6 0.054371461 0.020742459 -0.077623142 10 1 -0.044711989 0.018551081 0.030876794 11 1 -0.005190764 -0.063763853 -0.046635890 12 6 -0.091981803 0.036854226 -0.011034349 13 1 0.027787862 0.010090703 -0.030509557 14 1 -0.002800397 0.029981452 0.013152502 15 1 0.030756123 -0.004697353 -0.000221722 16 1 0.026144397 -0.017088655 -0.012607714 ------------------------------------------------------------------- Cartesian Forces: Max 0.091981803 RMS 0.036102416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074968391 RMS 0.021807528 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 --- -0.06684 -0.00865 -0.00018 0.00478 0.00871 Eigenvalues --- 0.01242 0.01260 0.01870 0.02242 0.02514 Eigenvalues --- 0.02600 0.03033 0.03476 0.03830 0.04027 Eigenvalues --- 0.04203 0.04629 0.05373 0.05624 0.05784 Eigenvalues --- 0.06791 0.07073 0.08927 0.09970 0.10333 Eigenvalues --- 0.10441 0.15539 0.15945 0.26355 0.34478 Eigenvalues --- 0.37156 0.38188 0.38678 0.38849 0.39386 Eigenvalues --- 0.40613 0.41191 0.41903 0.42268 0.43354 Eigenvalues --- 0.48958 0.75761 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D43 1 0.63799 0.63114 -0.15534 -0.14026 -0.12159 R3 D16 A20 D41 D7 1 -0.10687 -0.10044 -0.09650 -0.08980 0.08792 RFO step: Lambda0=3.003864796D-02 Lambda=-1.42723360D-01. 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)= 0.04444008 RMS(Int)= 0.00123985 Iteration 2 RMS(Cart)= 0.00113454 RMS(Int)= 0.00062423 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00062422 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01588 0.00000 0.01120 0.01120 2.03321 R2 2.55169 0.01319 0.00000 0.01918 0.01977 2.57146 R3 2.83322 -0.04879 0.00000 -0.06440 -0.06375 2.76947 R4 2.02201 0.01746 0.00000 0.01179 0.01179 2.03380 R5 2.96564 -0.07497 0.00000 -0.09174 -0.09180 2.87384 R6 2.02201 0.01939 0.00000 0.01208 0.01208 2.03409 R7 4.33942 -0.07221 0.00000 -0.09601 -0.09653 4.24289 R8 2.02201 0.02205 0.00000 0.01277 0.01277 2.03478 R9 2.02201 0.02233 0.00000 0.01023 0.01023 2.03224 R10 4.34817 -0.07423 0.00000 0.18844 0.18850 4.53668 R11 2.02201 0.02196 0.00000 0.00962 0.00962 2.03162 R12 2.02201 0.01980 0.00000 0.00891 0.00891 2.03092 R13 2.02201 0.05821 0.00000 0.02357 0.02357 2.04557 R14 2.81106 -0.00408 0.00000 -0.05030 -0.05074 2.76032 R15 2.02201 0.02833 0.00000 0.01300 0.01300 2.03501 R16 2.02201 0.02202 0.00000 0.01110 0.01110 2.03311 A1 2.15974 -0.00497 0.00000 -0.01664 -0.01712 2.14262 A2 2.15944 -0.01553 0.00000 -0.00893 -0.00944 2.15000 A3 1.96384 0.02042 0.00000 0.02540 0.02634 1.99018 A4 2.10726 0.00230 0.00000 -0.01145 -0.01147 2.09579 A5 2.06866 0.01283 0.00000 0.01866 0.01867 2.08733 A6 2.10703 -0.01503 0.00000 -0.00703 -0.00706 2.09997 A7 1.89038 0.01093 0.00000 0.01794 0.01808 1.90846 A8 1.98911 -0.02062 0.00000 -0.00152 -0.00108 1.98803 A9 1.77171 0.02655 0.00000 0.03764 0.03713 1.80884 A10 1.91095 -0.00251 0.00000 -0.02260 -0.02295 1.88800 A11 2.01556 0.00205 0.00000 0.00320 0.00204 2.01760 A12 1.88575 -0.01573 0.00000 -0.03044 -0.03061 1.85515 A13 1.94946 0.01763 0.00000 0.03141 0.03054 1.98000 A14 1.85332 -0.02410 0.00000 -0.06014 -0.05990 1.79342 A15 1.92021 0.01420 0.00000 0.03930 0.03674 1.95695 A16 1.94061 -0.00382 0.00000 0.00556 0.00567 1.94628 A17 1.96016 0.00197 0.00000 0.01883 0.01752 1.97768 A18 1.83377 -0.00886 0.00000 -0.04335 -0.04231 1.79146 A19 2.22317 -0.01997 0.00000 0.01329 0.01288 2.23605 A20 1.55011 -0.02287 0.00000 -0.06069 -0.05964 1.49047 A21 1.83819 0.00987 0.00000 -0.01950 -0.01955 1.81864 A22 1.58570 0.00304 0.00000 0.02729 0.02720 1.61290 A23 2.21354 0.01354 0.00000 0.01175 0.01133 2.22487 A24 1.44673 0.04707 0.00000 0.06958 0.06906 1.51578 A25 1.72237 0.01250 0.00000 0.02992 0.02943 1.75179 A26 1.94174 -0.01204 0.00000 -0.04020 -0.04101 1.90073 A27 1.98496 -0.02033 0.00000 -0.03651 -0.03629 1.94867 A28 1.88291 0.01025 0.00000 0.01769 0.01872 1.90163 A29 2.04399 0.00164 0.00000 0.01033 0.01047 2.05446 A30 1.88304 0.00798 0.00000 0.01726 0.01568 1.89872 D1 0.13655 0.00046 0.00000 -0.01401 -0.01374 0.12282 D2 -2.98204 -0.00434 0.00000 -0.02257 -0.02184 -3.00387 D3 -2.98618 0.00539 0.00000 -0.00363 -0.00359 -2.98977 D4 0.17841 0.00059 0.00000 -0.01219 -0.01169 0.16672 D5 -0.04309 -0.01000 0.00000 -0.02834 -0.02896 -0.07205 D6 -2.16139 -0.00011 0.00000 -0.01477 -0.01433 -2.17572 D7 2.14617 0.01606 0.00000 0.04848 0.04965 2.19582 D8 3.07965 -0.01480 0.00000 -0.03881 -0.03925 3.04041 D9 0.96135 -0.00490 0.00000 -0.02524 -0.02462 0.93673 D10 -1.01427 0.01126 0.00000 0.03801 0.03936 -0.97491 D11 3.07602 0.01643 0.00000 -0.00086 -0.00099 3.07502 D12 -1.07577 0.00740 0.00000 -0.01773 -0.01799 -1.09376 D13 0.94674 -0.00453 0.00000 -0.03201 -0.03260 0.91414 D14 -0.04258 0.01140 0.00000 -0.00935 -0.00905 -0.05163 D15 2.08882 0.00237 0.00000 -0.02622 -0.02605 2.06278 D16 -2.17185 -0.00957 0.00000 -0.04050 -0.04066 -2.21251 D17 0.42244 0.00249 0.00000 -0.02156 -0.02227 0.40017 D18 2.39681 0.01611 0.00000 -0.00044 -0.00150 2.39531 D19 -1.75576 0.00250 0.00000 -0.03519 -0.03516 -1.79092 D20 2.54248 0.00059 0.00000 -0.01610 -0.01655 2.52592 D21 -1.76633 0.01421 0.00000 0.00502 0.00421 -1.76212 D22 0.36429 0.00060 0.00000 -0.02973 -0.02945 0.33484 D23 -1.53226 -0.00925 0.00000 -0.04794 -0.04801 -1.58026 D24 0.44212 0.00437 0.00000 -0.02682 -0.02724 0.41488 D25 2.57274 -0.00924 0.00000 -0.06156 -0.06090 2.51184 D26 1.81551 -0.00163 0.00000 -0.02303 -0.02375 1.79176 D27 -2.89393 -0.01491 0.00000 -0.03528 -0.03618 -2.93011 D28 -1.45755 0.02701 0.00000 0.02115 0.02088 -1.43666 D29 -0.30846 -0.00562 0.00000 -0.02638 -0.02651 -0.33497 D30 1.26529 -0.01890 0.00000 -0.03864 -0.03894 1.22635 D31 2.70167 0.02303 0.00000 0.01780 0.01812 2.71980 D32 -2.43312 -0.00036 0.00000 -0.02525 -0.02463 -2.45774 D33 -0.85937 -0.01364 0.00000 -0.03750 -0.03706 -0.89643 D34 0.57701 0.02828 0.00000 0.01893 0.02000 0.59702 D35 0.50214 0.00357 0.00000 0.01686 0.01623 0.51838 D36 -1.51824 0.00808 0.00000 0.04240 0.04216 -1.47608 D37 2.63809 -0.01185 0.00000 -0.00186 -0.00231 2.63578 D38 -2.76995 0.02867 0.00000 0.06089 0.06066 -2.70930 D39 1.49285 0.03318 0.00000 0.08643 0.08659 1.57943 D40 -0.63401 0.01325 0.00000 0.04217 0.04211 -0.59189 D41 2.01714 -0.00850 0.00000 -0.02433 -0.02494 1.99219 D42 -0.00325 -0.00399 0.00000 0.00121 0.00099 -0.00226 D43 -2.13010 -0.02392 0.00000 -0.04305 -0.04348 -2.17359 Item Value Threshold Converged? Maximum Force 0.074968 0.000450 NO RMS Force 0.021808 0.000300 NO Maximum Displacement 0.123764 0.001800 NO RMS Displacement 0.044608 0.001200 NO Predicted change in Energy=-3.131775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.956698 0.774079 -0.365819 2 1 0 -5.021369 0.800105 -0.518852 3 6 0 -3.243921 1.860785 0.037522 4 1 0 -3.753825 2.763493 0.326322 5 6 0 -1.724634 1.796959 0.058496 6 1 0 -1.331117 2.759291 0.337218 7 6 0 -3.151438 -0.438724 -0.534559 8 1 0 -3.736460 -1.313292 -0.756810 9 6 0 -2.041557 -0.637190 1.584913 10 1 0 -2.275899 -1.301150 2.396857 11 1 0 -1.425929 -1.380363 1.094565 12 6 0 -0.897837 0.264894 1.476342 13 1 0 -0.086980 -0.254733 0.994499 14 1 0 -0.530461 0.718037 2.380334 15 1 0 -2.333077 -0.289879 -1.215696 16 1 0 -1.470973 1.459750 -0.932136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075928 0.000000 3 C 1.360759 2.143342 0.000000 4 H 2.116125 2.485132 1.076238 0.000000 5 C 2.491673 3.492207 1.520772 2.263522 0.000000 6 H 3.365859 4.264883 2.134467 2.422736 1.076395 7 C 1.465540 2.243120 2.371407 3.370190 2.717676 8 H 2.135063 2.484766 3.308825 4.218252 3.792865 9 C 3.076491 3.920577 3.174898 4.010057 2.890583 10 H 3.842400 4.522636 4.062186 4.795071 3.920472 11 H 3.630307 4.503858 3.863608 4.814648 3.355299 12 C 3.606862 4.612024 3.181380 3.965124 2.245240 13 H 4.228905 5.267932 3.918864 4.796030 2.787015 14 H 4.391310 5.346052 3.762646 4.335082 2.825076 15 H 2.119066 2.983382 2.650575 3.703973 2.519655 16 H 2.640017 3.634728 2.060197 2.914597 1.076757 6 7 8 9 10 6 H 0.000000 7 C 3.781649 0.000000 8 H 4.854740 1.075414 0.000000 9 C 3.687486 2.400705 2.968750 0.000000 10 H 4.649937 3.178608 3.475486 1.074715 0.000000 11 H 4.209430 2.553059 2.961527 1.082472 1.557141 12 C 2.776212 3.101213 3.941499 1.460698 2.280109 13 H 3.326295 3.429690 4.184057 2.077314 2.802314 14 H 2.997015 4.087080 4.924063 2.180080 2.669072 15 H 3.565516 1.075089 1.796506 2.837080 3.751864 16 H 1.821985 2.566366 3.585099 3.325397 4.399168 11 12 13 14 15 11 H 0.000000 12 C 1.769606 0.000000 13 H 1.752096 1.076881 0.000000 14 H 2.618845 1.075875 1.750285 0.000000 15 H 2.710974 3.100767 3.151373 4.146897 0.000000 16 H 3.489382 2.748988 2.926912 3.522381 1.970997 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 1.611803 -0.500719 -0.267722 2 1 0 2.477022 -0.940960 -0.731623 3 6 0 1.277931 0.808988 -0.425395 4 1 0 1.820790 1.423940 -1.122121 5 6 0 0.147703 1.400847 0.402274 6 1 0 0.068701 2.454378 0.196222 7 6 0 0.668646 -1.261992 0.556127 8 1 0 0.886124 -2.314516 0.593688 9 6 0 -1.436245 -0.835662 -0.516749 10 1 0 -1.991462 -1.484185 -1.169562 11 1 0 -1.877527 -1.274107 0.369130 12 6 0 -1.853433 0.459445 0.014562 13 1 0 -2.355158 0.306520 0.955072 14 1 0 -2.470297 1.081304 -0.610160 15 1 0 0.531515 -0.820963 1.526955 16 1 0 0.411867 1.143143 1.413814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7144320 2.9110153 2.1203729 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 138.2452046953 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 -0.009798 -0.006642 -0.020816 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) = 0.291008175928 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 1.0137 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 0.052599635 -0.033538558 0.007504453 2 1 -0.013819299 -0.005162246 0.004112238 3 6 0.065988344 -0.010497090 0.004124942 4 1 -0.001386645 0.013885333 0.007444431 5 6 -0.075722001 -0.009104529 0.026614432 6 1 0.016946703 0.006697368 0.013371907 7 6 -0.041976715 0.039948583 0.030232114 8 1 -0.003597514 -0.021832771 0.009405138 9 6 0.064863399 0.005306372 -0.064611887 10 1 -0.041908715 0.022073623 0.026579400 11 1 -0.013069320 -0.050883756 -0.040274763 12 6 -0.078389602 0.025070236 -0.002068850 13 1 0.020798433 0.011967910 -0.027899484 14 1 -0.003879496 0.028030126 0.008330457 15 1 0.027656493 -0.005538406 0.004410274 16 1 0.024896300 -0.016422196 -0.007274801 ------------------------------------------------------------------- Cartesian Forces: Max 0.078389602 RMS 0.031391934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062909871 RMS 0.018634824 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 --- -0.07661 -0.00665 0.00058 0.00491 0.00869 Eigenvalues --- 0.01242 0.01259 0.01870 0.02242 0.02519 Eigenvalues --- 0.02599 0.03050 0.03474 0.03828 0.04023 Eigenvalues --- 0.04199 0.04660 0.05377 0.05652 0.05794 Eigenvalues --- 0.06801 0.07064 0.08910 0.09963 0.10320 Eigenvalues --- 0.10449 0.15615 0.15960 0.26399 0.34455 Eigenvalues --- 0.37158 0.38187 0.38678 0.38849 0.39384 Eigenvalues --- 0.40614 0.41191 0.41904 0.42259 0.43352 Eigenvalues --- 0.48943 0.75701 Eigenvectors required to have negative eigenvalues: R10 R7 R5 R14 D43 1 0.67275 0.57478 -0.14995 -0.14416 -0.12407 R3 D16 A20 D7 D41 1 -0.11115 -0.10605 -0.10345 0.09818 -0.09218 RFO step: Lambda0=1.347036718D-02 Lambda=-1.21911081D-01. 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)= 0.04949691 RMS(Int)= 0.00129117 Iteration 2 RMS(Cart)= 0.00125139 RMS(Int)= 0.00062560 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00062560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.01296 0.00000 0.01116 0.01116 2.04437 R2 2.57146 0.01330 0.00000 0.02020 0.02073 2.59219 R3 2.76947 -0.04047 0.00000 -0.05982 -0.05919 2.71028 R4 2.03380 0.01430 0.00000 0.01140 0.01140 2.04519 R5 2.87384 -0.06291 0.00000 -0.08127 -0.08138 2.79247 R6 2.03409 0.01565 0.00000 0.01176 0.01176 2.04585 R7 4.24289 -0.06060 0.00000 -0.14455 -0.14501 4.09788 R8 2.03478 0.01770 0.00000 0.01185 0.01185 2.04662 R9 2.03224 0.01777 0.00000 0.00981 0.00981 2.04205 R10 4.53668 -0.05941 0.00000 0.15673 0.15676 4.69343 R11 2.03162 0.01749 0.00000 0.00936 0.00936 2.04099 R12 2.03092 0.01558 0.00000 0.00819 0.00819 2.03910 R13 2.04557 0.04575 0.00000 0.02160 0.02160 2.06717 R14 2.76032 -0.00673 0.00000 -0.04660 -0.04698 2.71334 R15 2.03501 0.02237 0.00000 0.01256 0.01256 2.04757 R16 2.03311 0.01748 0.00000 0.01100 0.01100 2.04411 A1 2.14262 -0.00516 0.00000 -0.01819 -0.01867 2.12395 A2 2.15000 -0.01304 0.00000 -0.01027 -0.01079 2.13921 A3 1.99018 0.01809 0.00000 0.02823 0.02919 2.01937 A4 2.09579 0.00097 0.00000 -0.01116 -0.01123 2.08456 A5 2.08733 0.01083 0.00000 0.01870 0.01880 2.10613 A6 2.09997 -0.01174 0.00000 -0.00741 -0.00748 2.09249 A7 1.90846 0.01042 0.00000 0.01765 0.01752 1.92598 A8 1.98803 -0.01773 0.00000 -0.00391 -0.00331 1.98472 A9 1.80884 0.02438 0.00000 0.04279 0.04225 1.85109 A10 1.88800 -0.00340 0.00000 -0.02610 -0.02635 1.86165 A11 2.01760 0.00130 0.00000 0.00304 0.00167 2.01927 A12 1.85515 -0.01575 0.00000 -0.03229 -0.03257 1.82257 A13 1.98000 0.01474 0.00000 0.03027 0.02927 2.00927 A14 1.79342 -0.02079 0.00000 -0.05892 -0.05880 1.73462 A15 1.95695 0.01205 0.00000 0.03560 0.03312 1.99006 A16 1.94628 -0.00352 0.00000 0.00631 0.00658 1.95286 A17 1.97768 0.00139 0.00000 0.01537 0.01403 1.99171 A18 1.79146 -0.00890 0.00000 -0.04387 -0.04283 1.74863 A19 2.23605 -0.01767 0.00000 -0.00223 -0.00248 2.23358 A20 1.49047 -0.02091 0.00000 -0.07044 -0.06969 1.42079 A21 1.81864 0.00884 0.00000 -0.00594 -0.00614 1.81250 A22 1.61290 0.00341 0.00000 0.03103 0.03039 1.64329 A23 2.22487 0.01094 0.00000 0.01158 0.01125 2.23611 A24 1.51578 0.04152 0.00000 0.07204 0.07140 1.58719 A25 1.75179 0.01129 0.00000 0.03525 0.03488 1.78668 A26 1.90073 -0.01260 0.00000 -0.03971 -0.04069 1.86004 A27 1.94867 -0.01905 0.00000 -0.03995 -0.03972 1.90895 A28 1.90163 0.00986 0.00000 0.01731 0.01823 1.91986 A29 2.05446 0.00252 0.00000 0.00960 0.00985 2.06431 A30 1.89872 0.00662 0.00000 0.01358 0.01196 1.91068 D1 0.12282 0.00055 0.00000 -0.01622 -0.01594 0.10688 D2 -3.00387 -0.00411 0.00000 -0.02666 -0.02603 -3.02991 D3 -2.98977 0.00498 0.00000 -0.00719 -0.00696 -2.99673 D4 0.16672 0.00031 0.00000 -0.01763 -0.01706 0.14967 D5 -0.07205 -0.00915 0.00000 -0.03024 -0.03082 -0.10286 D6 -2.17572 0.00070 0.00000 -0.01601 -0.01565 -2.19137 D7 2.19582 0.01690 0.00000 0.05072 0.05183 2.24765 D8 3.04041 -0.01344 0.00000 -0.03946 -0.04002 3.00038 D9 0.93673 -0.00360 0.00000 -0.02523 -0.02486 0.91187 D10 -0.97491 0.01261 0.00000 0.04150 0.04262 -0.93229 D11 3.07502 0.01509 0.00000 -0.00253 -0.00246 3.07257 D12 -1.09376 0.00631 0.00000 -0.02589 -0.02591 -1.11966 D13 0.91414 -0.00620 0.00000 -0.04047 -0.04097 0.87317 D14 -0.05163 0.01030 0.00000 -0.01296 -0.01257 -0.06420 D15 2.06278 0.00152 0.00000 -0.03632 -0.03602 2.02676 D16 -2.21251 -0.01099 0.00000 -0.05090 -0.05108 -2.26359 D17 0.40017 0.00220 0.00000 0.01315 0.01261 0.41278 D18 2.39531 0.01389 0.00000 0.03449 0.03340 2.42871 D19 -1.79092 0.00190 0.00000 0.00023 0.00034 -1.79058 D20 2.52592 0.00133 0.00000 0.01419 0.01388 2.53981 D21 -1.76212 0.01303 0.00000 0.03553 0.03468 -1.72744 D22 0.33484 0.00104 0.00000 0.00127 0.00161 0.33645 D23 -1.58026 -0.00857 0.00000 -0.01682 -0.01672 -1.59698 D24 0.41488 0.00312 0.00000 0.00452 0.00407 0.41895 D25 2.51184 -0.00887 0.00000 -0.02973 -0.02899 2.48284 D26 1.79176 -0.00280 0.00000 0.01008 0.00921 1.80097 D27 -2.93011 -0.01333 0.00000 -0.00550 -0.00636 -2.93647 D28 -1.43666 0.02338 0.00000 0.05145 0.05080 -1.38586 D29 -0.33497 -0.00598 0.00000 0.00646 0.00633 -0.32864 D30 1.22635 -0.01650 0.00000 -0.00912 -0.00924 1.21711 D31 2.71980 0.02020 0.00000 0.04783 0.04792 2.76772 D32 -2.45774 -0.00050 0.00000 0.01137 0.01190 -2.44584 D33 -0.89643 -0.01102 0.00000 -0.00421 -0.00366 -0.90010 D34 0.59702 0.02568 0.00000 0.05273 0.05349 0.65051 D35 0.51838 0.00223 0.00000 -0.01231 -0.01322 0.50515 D36 -1.47608 0.00760 0.00000 0.00965 0.00919 -1.46689 D37 2.63578 -0.01202 0.00000 -0.03150 -0.03206 2.60372 D38 -2.70930 0.02627 0.00000 0.02778 0.02752 -2.68177 D39 1.57943 0.03163 0.00000 0.04974 0.04994 1.62937 D40 -0.59189 0.01201 0.00000 0.00859 0.00869 -0.58320 D41 1.99219 -0.00934 0.00000 -0.06600 -0.06672 1.92548 D42 -0.00226 -0.00397 0.00000 -0.04404 -0.04430 -0.04656 D43 -2.17359 -0.02359 0.00000 -0.08519 -0.08555 -2.25914 Item Value Threshold Converged? Maximum Force 0.062910 0.000450 NO RMS Force 0.018635 0.000300 NO Maximum Displacement 0.161052 0.001800 NO RMS Displacement 0.049749 0.001200 NO Predicted change in Energy=-3.379202D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.932954 0.753797 -0.369552 2 1 0 -5.006225 0.810531 -0.492970 3 6 0 -3.198783 1.830718 0.058079 4 1 0 -3.709623 2.731023 0.373991 5 6 0 -1.722417 1.773733 0.084960 6 1 0 -1.314042 2.731244 0.382390 7 6 0 -3.193012 -0.454438 -0.592352 8 1 0 -3.793697 -1.329429 -0.795525 9 6 0 -2.022793 -0.621402 1.591971 10 1 0 -2.254281 -1.271891 2.421199 11 1 0 -1.460780 -1.385173 1.046616 12 6 0 -0.931383 0.303405 1.468730 13 1 0 -0.096346 -0.173270 0.969207 14 1 0 -0.580004 0.803262 2.361335 15 1 0 -2.347286 -0.336470 -1.253659 16 1 0 -1.418552 1.416420 -0.891225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081832 0.000000 3 C 1.371727 2.147390 0.000000 4 H 2.124183 2.474084 1.082269 0.000000 5 C 2.476554 3.470613 1.477710 2.224619 0.000000 6 H 3.366662 4.252953 2.113853 2.395596 1.082618 7 C 1.434220 2.213089 2.375928 3.368659 2.754295 8 H 2.130886 2.478142 3.327024 4.226358 3.833414 9 C 3.063897 3.911301 3.122286 3.945583 2.845694 10 H 3.835316 4.516864 4.012805 4.725717 3.875140 11 H 3.562636 4.445405 3.786795 4.738438 3.312389 12 C 3.548459 4.550800 3.076317 3.848428 2.168506 13 H 4.167887 5.216582 3.804108 4.673860 2.686413 14 H 4.324635 5.266739 3.635747 4.178554 2.725583 15 H 2.117704 2.994030 2.672529 3.730244 2.575911 16 H 2.652061 3.660206 2.059622 2.928815 1.083025 6 7 8 9 10 6 H 0.000000 7 C 3.824816 0.000000 8 H 4.901554 1.080607 0.000000 9 C 3.633957 2.483658 3.055739 0.000000 10 H 4.589758 3.260512 3.566571 1.079047 0.000000 11 H 4.172244 2.559905 2.973061 1.093900 1.591212 12 C 2.687185 3.152356 3.998229 1.435838 2.266895 13 H 3.203644 3.479491 4.256921 2.073609 2.823461 14 H 2.858697 4.139310 4.984170 2.168693 2.667029 15 H 3.626999 1.080045 1.813273 2.878210 3.793185 16 H 1.833515 2.595793 3.631826 3.268653 4.347139 11 12 13 14 15 11 H 0.000000 12 C 1.819268 0.000000 13 H 1.826576 1.083526 0.000000 14 H 2.700648 1.081697 1.767926 0.000000 15 H 2.678981 3.134585 3.167727 4.182160 0.000000 16 H 3.406749 2.654341 2.781465 3.414422 2.016564 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 1.614974 -0.401379 -0.283761 2 1 0 2.497039 -0.750756 -0.803626 3 6 0 1.165269 0.888014 -0.413617 4 1 0 1.642238 1.548467 -1.126084 5 6 0 0.043783 1.381985 0.412148 6 1 0 -0.126785 2.434506 0.224610 7 6 0 0.815013 -1.258947 0.541846 8 1 0 1.097543 -2.301890 0.529259 9 6 0 -1.401266 -0.887132 -0.515705 10 1 0 -1.933444 -1.540689 -1.189496 11 1 0 -1.735447 -1.411843 0.384084 12 6 0 -1.834767 0.369350 0.027397 13 1 0 -2.305157 0.214011 0.991053 14 1 0 -2.464721 1.001697 -0.583638 15 1 0 0.623952 -0.865382 1.529316 16 1 0 0.286746 1.120535 1.434673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6996087 2.9760312 2.1535931 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 138.6541651016 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 -0.009599 -0.006261 -0.030825 Ang= -3.77 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) = 0.257446265234 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0121 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 0.039980526 -0.029652994 0.003866937 2 1 -0.011229403 -0.004142677 0.006044879 3 6 0.052183035 -0.003858777 0.002561634 4 1 -0.001916222 0.009740304 0.007881380 5 6 -0.062793845 -0.001087934 0.015542291 6 1 0.015545929 0.003682670 0.011408157 7 6 -0.037407165 0.035563779 0.015816063 8 1 -0.001855649 -0.017391353 0.008193297 9 6 0.070066173 -0.008554530 -0.051786483 10 1 -0.039153146 0.023484008 0.022714325 11 1 -0.018050028 -0.037682867 -0.034231759 12 6 -0.061972743 0.013995926 0.006635090 13 1 0.014930410 0.013131234 -0.024712597 14 1 -0.005328328 0.025023897 0.004397350 15 1 0.024399250 -0.006552915 0.008189739 16 1 0.022601204 -0.015697772 -0.002520303 ------------------------------------------------------------------- Cartesian Forces: Max 0.070066173 RMS 0.026554929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047538375 RMS 0.015277262 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 --- -0.08406 -0.00216 0.00059 0.00520 0.00865 Eigenvalues --- 0.01239 0.01257 0.01867 0.02240 0.02523 Eigenvalues --- 0.02596 0.03095 0.03465 0.03829 0.04014 Eigenvalues --- 0.04181 0.04695 0.05355 0.05691 0.05871 Eigenvalues --- 0.06811 0.07047 0.08849 0.09939 0.10293 Eigenvalues --- 0.10464 0.15672 0.16172 0.26635 0.34482 Eigenvalues --- 0.37163 0.38188 0.38677 0.38848 0.39390 Eigenvalues --- 0.40609 0.41191 0.41906 0.42251 0.43337 Eigenvalues --- 0.48882 0.75761 Eigenvectors required to have negative eigenvalues: R10 R7 R14 D43 R5 1 0.70294 0.51322 -0.14518 -0.14207 -0.14007 A20 D16 R3 D7 D41 1 -0.11606 -0.11516 -0.11315 0.11114 -0.10965 RFO step: Lambda0=2.958230730D-03 Lambda=-9.76012904D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04533168 RMS(Int)= 0.00143195 Iteration 2 RMS(Cart)= 0.00129356 RMS(Int)= 0.00076975 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00076975 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04437 0.01023 0.00000 0.00865 0.00865 2.05302 R2 2.59219 0.01376 0.00000 0.01629 0.01658 2.60877 R3 2.71028 -0.03037 0.00000 -0.03906 -0.03900 2.67128 R4 2.04519 0.01131 0.00000 0.01088 0.01088 2.05607 R5 2.79247 -0.04754 0.00000 -0.10100 -0.10079 2.69168 R6 2.04585 0.01226 0.00000 0.00751 0.00751 2.05336 R7 4.09788 -0.04669 0.00000 0.14379 0.14385 4.24173 R8 2.04662 0.01379 0.00000 0.00852 0.00852 2.05514 R9 2.04205 0.01357 0.00000 0.00955 0.00955 2.05160 R10 4.69343 -0.04457 0.00000 -0.16106 -0.16130 4.53213 R11 2.04099 0.01338 0.00000 0.00919 0.00919 2.05018 R12 2.03910 0.01170 0.00000 0.00711 0.00711 2.04621 R13 2.06717 0.03410 0.00000 0.02039 0.02039 2.08757 R14 2.71334 -0.00594 0.00000 -0.04591 -0.04617 2.66717 R15 2.04757 0.01712 0.00000 0.00792 0.00792 2.05549 R16 2.04411 0.01346 0.00000 0.00614 0.00614 2.05025 A1 2.12395 -0.00525 0.00000 -0.01255 -0.01273 2.11122 A2 2.13921 -0.01059 0.00000 -0.00952 -0.00969 2.12952 A3 2.01937 0.01571 0.00000 0.02165 0.02195 2.04132 A4 2.08456 0.00002 0.00000 -0.01403 -0.01425 2.07031 A5 2.10613 0.00824 0.00000 0.00918 0.00937 2.11549 A6 2.09249 -0.00824 0.00000 0.00496 0.00471 2.09720 A7 1.92598 0.00971 0.00000 0.04026 0.03914 1.96512 A8 1.98472 -0.01489 0.00000 -0.04296 -0.04257 1.94215 A9 1.85109 0.02168 0.00000 0.06264 0.05990 1.91099 A10 1.86165 -0.00396 0.00000 -0.01010 -0.00989 1.85176 A11 2.01927 0.00044 0.00000 0.01153 0.00827 2.02754 A12 1.82257 -0.01531 0.00000 -0.06984 -0.06873 1.75385 A13 2.00927 0.01144 0.00000 0.01114 0.01093 2.02019 A14 1.73462 -0.01709 0.00000 0.00531 0.00639 1.74101 A15 1.99006 0.01026 0.00000 0.02386 0.02334 2.01341 A16 1.95286 -0.00305 0.00000 -0.02615 -0.02665 1.92620 A17 1.99171 0.00087 0.00000 0.00539 0.00444 1.99615 A18 1.74863 -0.00900 0.00000 -0.02974 -0.03003 1.71860 A19 2.23358 -0.01516 0.00000 -0.02244 -0.02341 2.21017 A20 1.42079 -0.01875 0.00000 -0.01222 -0.01292 1.40787 A21 1.81250 0.00757 0.00000 0.02730 0.02593 1.83843 A22 1.64329 0.00353 0.00000 0.02583 0.02583 1.66913 A23 2.23611 0.00861 0.00000 -0.00118 -0.00223 2.23388 A24 1.58719 0.03554 0.00000 0.06123 0.06105 1.64824 A25 1.78668 0.01004 0.00000 -0.00538 -0.00529 1.78139 A26 1.86004 -0.01308 0.00000 -0.04021 -0.03989 1.82016 A27 1.90895 -0.01708 0.00000 -0.04513 -0.04503 1.86392 A28 1.91986 0.00929 0.00000 0.02698 0.02639 1.94625 A29 2.06431 0.00297 0.00000 0.02834 0.02739 2.09171 A30 1.91068 0.00523 0.00000 0.02331 0.02089 1.93157 D1 0.10688 0.00071 0.00000 0.01740 0.01707 0.12395 D2 -3.02991 -0.00388 0.00000 -0.00823 -0.00824 -3.03815 D3 -2.99673 0.00464 0.00000 0.02985 0.02909 -2.96764 D4 0.14967 0.00005 0.00000 0.00422 0.00378 0.15344 D5 -0.10286 -0.00783 0.00000 0.01455 0.01439 -0.08848 D6 -2.19137 0.00141 0.00000 0.03735 0.03725 -2.15412 D7 2.24765 0.01728 0.00000 0.06130 0.06122 2.30887 D8 3.00038 -0.01166 0.00000 0.00191 0.00217 3.00255 D9 0.91187 -0.00242 0.00000 0.02472 0.02504 0.93691 D10 -0.93229 0.01345 0.00000 0.04867 0.04900 -0.88329 D11 3.07257 0.01377 0.00000 0.05995 0.06099 3.13355 D12 -1.11966 0.00554 0.00000 0.04672 0.04644 -1.07322 D13 0.87317 -0.00732 0.00000 -0.02132 -0.02330 0.84987 D14 -0.06420 0.00913 0.00000 0.03425 0.03534 -0.02886 D15 2.02676 0.00091 0.00000 0.02102 0.02079 2.04755 D16 -2.26359 -0.01195 0.00000 -0.04702 -0.04895 -2.31254 D17 0.41278 0.00183 0.00000 -0.01131 -0.01095 0.40183 D18 2.42871 0.01149 0.00000 0.00088 0.00105 2.42976 D19 -1.79058 0.00137 0.00000 -0.01777 -0.01702 -1.80761 D20 2.53981 0.00195 0.00000 0.00539 0.00503 2.54484 D21 -1.72744 0.01161 0.00000 0.01758 0.01703 -1.71041 D22 0.33645 0.00149 0.00000 -0.00108 -0.00104 0.33541 D23 -1.59698 -0.00754 0.00000 -0.02291 -0.02342 -1.62040 D24 0.41895 0.00211 0.00000 -0.01072 -0.01142 0.40753 D25 2.48284 -0.00801 0.00000 -0.02937 -0.02949 2.45335 D26 1.80097 -0.00421 0.00000 -0.07763 -0.07694 1.72402 D27 -2.93647 -0.01181 0.00000 -0.05032 -0.05015 -2.98662 D28 -1.38586 0.01934 0.00000 0.00615 0.00627 -1.37959 D29 -0.32864 -0.00633 0.00000 -0.08201 -0.08143 -0.41006 D30 1.21711 -0.01393 0.00000 -0.05470 -0.05463 1.16248 D31 2.76772 0.01722 0.00000 0.00176 0.00179 2.76951 D32 -2.44584 -0.00074 0.00000 -0.05919 -0.05893 -2.50477 D33 -0.90010 -0.00835 0.00000 -0.03188 -0.03213 -0.93223 D34 0.65051 0.02281 0.00000 0.02458 0.02429 0.67480 D35 0.50515 0.00063 0.00000 0.00929 0.00920 0.51435 D36 -1.46689 0.00691 0.00000 0.04693 0.04698 -1.41991 D37 2.60372 -0.01184 0.00000 -0.03595 -0.03686 2.56686 D38 -2.68177 0.02338 0.00000 0.09248 0.09320 -2.58857 D39 1.62937 0.02967 0.00000 0.13013 0.13099 1.76036 D40 -0.58320 0.01091 0.00000 0.04725 0.04714 -0.53606 D41 1.92548 -0.01007 0.00000 0.01125 0.01170 1.93718 D42 -0.04656 -0.00379 0.00000 0.04890 0.04949 0.00293 D43 -2.25914 -0.02254 0.00000 -0.03399 -0.03435 -2.29349 Item Value Threshold Converged? Maximum Force 0.047538 0.000450 NO RMS Force 0.015277 0.000300 NO Maximum Displacement 0.133632 0.001800 NO RMS Displacement 0.045498 0.001200 NO Predicted change in Energy=-3.130444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.893414 0.736637 -0.345354 2 1 0 -4.974921 0.778950 -0.439374 3 6 0 -3.171041 1.844305 0.050923 4 1 0 -3.712155 2.728676 0.380906 5 6 0 -1.746719 1.833376 0.056206 6 1 0 -1.323218 2.778625 0.384581 7 6 0 -3.168853 -0.458194 -0.558894 8 1 0 -3.766569 -1.346661 -0.737833 9 6 0 -2.033239 -0.626500 1.546790 10 1 0 -2.324996 -1.238441 2.391113 11 1 0 -1.517094 -1.435573 0.999670 12 6 0 -0.949334 0.273255 1.459258 13 1 0 -0.109565 -0.164749 0.924403 14 1 0 -0.607785 0.795153 2.346994 15 1 0 -2.300024 -0.366116 -1.202075 16 1 0 -1.383250 1.449318 -0.894118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086410 0.000000 3 C 1.380503 2.151594 0.000000 4 H 2.128034 2.463507 1.088028 0.000000 5 C 2.443847 3.432012 1.424374 2.184017 0.000000 6 H 3.362801 4.244118 2.097315 2.389462 1.086590 7 C 1.413581 2.192418 2.381887 3.366681 2.766244 8 H 2.123737 2.463212 3.340517 4.226453 3.850056 9 C 2.983053 3.817543 3.104367 3.928772 2.890490 10 H 3.721441 4.370770 3.961768 4.658664 3.901571 11 H 3.489195 4.351037 3.793845 4.747855 3.410114 12 C 3.484101 4.479496 3.063917 3.850340 2.244629 13 H 4.091735 5.140248 3.764559 4.652521 2.725169 14 H 4.248238 5.180347 3.597631 4.152244 2.760940 15 H 2.118709 3.007983 2.686007 3.752023 2.593681 16 H 2.666455 3.681887 2.060416 2.947243 1.087532 6 7 8 9 10 6 H 0.000000 7 C 3.843632 0.000000 8 H 4.924202 1.085660 0.000000 9 C 3.667388 2.398302 2.956783 0.000000 10 H 4.600711 3.165978 3.446759 1.082808 0.000000 11 H 4.263260 2.472386 2.843758 1.104692 1.621012 12 C 2.751654 3.087753 3.922773 1.411407 2.246335 13 H 3.229213 3.412553 4.187317 2.073910 2.865691 14 H 2.880463 4.071134 4.907285 2.166413 2.662004 15 H 3.655273 1.084907 1.824211 2.774028 3.697644 16 H 1.845463 2.634266 3.677246 3.269487 4.347836 11 12 13 14 15 11 H 0.000000 12 C 1.858404 0.000000 13 H 1.897840 1.087718 0.000000 14 H 2.760121 1.084947 1.787009 0.000000 15 H 2.569902 3.052188 3.059504 4.099770 0.000000 16 H 3.453540 2.666418 2.744905 3.396187 2.056966 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 1.544867 -0.487114 -0.270294 2 1 0 2.393991 -0.899457 -0.808112 3 6 0 1.201630 0.843931 -0.397950 4 1 0 1.723971 1.448308 -1.136661 5 6 0 0.169594 1.419544 0.397294 6 1 0 0.021285 2.475467 0.188228 7 6 0 0.707297 -1.290346 0.536865 8 1 0 0.914113 -2.355941 0.517041 9 6 0 -1.409869 -0.831854 -0.492332 10 1 0 -1.922488 -1.449925 -1.218751 11 1 0 -1.758764 -1.392982 0.392966 12 6 0 -1.805715 0.425412 0.012304 13 1 0 -2.257505 0.335429 0.997656 14 1 0 -2.380379 1.101298 -0.612235 15 1 0 0.494245 -0.893948 1.524033 16 1 0 0.324703 1.154318 1.440521 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6355818 3.0886140 2.1860587 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 139.1090801918 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999657 0.003677 0.002245 0.025815 Ang= 3.00 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) = 0.225877281927 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0106 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 0.027143384 -0.031258446 0.000085566 2 1 -0.008768546 -0.003471222 0.007539004 3 6 0.032954138 0.005599750 0.002620205 4 1 -0.002460874 0.006599673 0.008368554 5 6 -0.042633491 0.008782033 0.001710405 6 1 0.014462897 0.001002368 0.010181536 7 6 -0.036183662 0.029854220 0.003765247 8 1 -0.000070178 -0.013859815 0.007368552 9 6 0.073913637 -0.019688145 -0.038148833 10 1 -0.037533326 0.025787506 0.017037075 11 1 -0.020024898 -0.026866607 -0.028421179 12 6 -0.046500301 0.001413128 0.015600276 13 1 0.010256427 0.015070780 -0.022385675 14 1 -0.006390500 0.023031202 0.001203719 15 1 0.021086586 -0.006328899 0.010943989 16 1 0.020748707 -0.015667528 0.002531560 ------------------------------------------------------------------- Cartesian Forces: Max 0.073913637 RMS 0.022582036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031501400 RMS 0.012434050 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09933 -0.00475 0.00064 0.00601 0.00927 Eigenvalues --- 0.01238 0.01255 0.01893 0.02235 0.02544 Eigenvalues --- 0.02596 0.03115 0.03446 0.03699 0.03974 Eigenvalues --- 0.04168 0.04466 0.05216 0.05693 0.05917 Eigenvalues --- 0.06694 0.07035 0.08789 0.09822 0.10204 Eigenvalues --- 0.10521 0.15569 0.16793 0.27859 0.34439 Eigenvalues --- 0.37183 0.38186 0.38678 0.38848 0.39397 Eigenvalues --- 0.40623 0.41193 0.41906 0.42221 0.43349 Eigenvalues --- 0.48823 0.75890 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 0.62421 0.53957 -0.16138 -0.15552 -0.14297 D39 D7 R3 A20 D10 1 0.13711 0.13481 -0.11990 -0.11847 0.11775 RFO step: Lambda0=5.905012255D-04 Lambda=-7.83540638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.308 Iteration 1 RMS(Cart)= 0.04529900 RMS(Int)= 0.00505593 Iteration 2 RMS(Cart)= 0.00723985 RMS(Int)= 0.00063733 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00063730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05302 0.00794 0.00000 0.00601 0.00601 2.05902 R2 2.60877 0.01993 0.00000 0.01211 0.01228 2.62105 R3 2.67128 -0.02373 0.00000 -0.01694 -0.01700 2.65428 R4 2.05607 0.00913 0.00000 0.00628 0.00628 2.06235 R5 2.69168 -0.02399 0.00000 -0.01253 -0.01235 2.67933 R6 2.05336 0.00959 0.00000 0.00367 0.00367 2.05703 R7 4.24173 -0.03117 0.00000 0.06996 0.07017 4.31191 R8 2.05514 0.01026 0.00000 0.00296 0.00296 2.05810 R9 2.05160 0.01017 0.00000 0.00692 0.00692 2.05852 R10 4.53213 -0.03150 0.00000 -0.24829 -0.24860 4.28353 R11 2.05018 0.00986 0.00000 0.00716 0.00716 2.05733 R12 2.04621 0.00882 0.00000 0.00512 0.00512 2.05133 R13 2.08757 0.02440 0.00000 0.01413 0.01413 2.10169 R14 2.66717 -0.00505 0.00000 -0.02056 -0.02070 2.64647 R15 2.05549 0.01286 0.00000 0.00516 0.00516 2.06064 R16 2.05025 0.01005 0.00000 0.00373 0.00373 2.05398 A1 2.11122 -0.00496 0.00000 -0.00709 -0.00711 2.10411 A2 2.12952 -0.00838 0.00000 -0.00749 -0.00747 2.12205 A3 2.04132 0.01318 0.00000 0.01407 0.01403 2.05535 A4 2.07031 -0.00062 0.00000 -0.00112 -0.00120 2.06911 A5 2.11549 0.00604 0.00000 0.00062 0.00062 2.11611 A6 2.09720 -0.00551 0.00000 0.00010 -0.00003 2.09718 A7 1.96512 0.00923 0.00000 0.02389 0.02303 1.98815 A8 1.94215 -0.01488 0.00000 -0.04447 -0.04413 1.89802 A9 1.91099 0.01939 0.00000 0.04781 0.04523 1.95622 A10 1.85176 -0.00330 0.00000 0.00199 0.00205 1.85381 A11 2.02754 -0.00086 0.00000 0.01476 0.01303 2.04057 A12 1.75385 -0.01479 0.00000 -0.06009 -0.05905 1.69480 A13 2.02019 0.00873 0.00000 0.00665 0.00686 2.02705 A14 1.74101 -0.01298 0.00000 0.02232 0.02293 1.76394 A15 2.01341 0.00952 0.00000 0.01544 0.01526 2.02867 A16 1.92620 -0.00307 0.00000 -0.03177 -0.03210 1.89410 A17 1.99615 0.00063 0.00000 0.00167 0.00094 1.99710 A18 1.71860 -0.00985 0.00000 -0.02229 -0.02275 1.69586 A19 2.21017 -0.01548 0.00000 -0.04541 -0.04605 2.16412 A20 1.40787 -0.01728 0.00000 -0.00069 -0.00120 1.40667 A21 1.83843 0.00794 0.00000 0.03543 0.03437 1.87279 A22 1.66913 0.00394 0.00000 0.02019 0.02021 1.68934 A23 2.23388 0.00676 0.00000 0.00715 0.00606 2.23994 A24 1.64824 0.03031 0.00000 0.04642 0.04581 1.69405 A25 1.78139 0.00977 0.00000 -0.00044 -0.00014 1.78124 A26 1.82016 -0.01342 0.00000 -0.03580 -0.03563 1.78452 A27 1.86392 -0.01613 0.00000 -0.04139 -0.04146 1.82246 A28 1.94625 0.00848 0.00000 0.01924 0.01881 1.96506 A29 2.09171 0.00282 0.00000 0.02114 0.02037 2.11207 A30 1.93157 0.00411 0.00000 0.02063 0.01885 1.95042 D1 0.12395 0.00066 0.00000 0.01838 0.01807 0.14202 D2 -3.03815 -0.00432 0.00000 -0.00394 -0.00413 -3.04227 D3 -2.96764 0.00449 0.00000 0.02988 0.02925 -2.93840 D4 0.15344 -0.00049 0.00000 0.00756 0.00705 0.16049 D5 -0.08848 -0.00657 0.00000 0.00974 0.00967 -0.07881 D6 -2.15412 0.00145 0.00000 0.03053 0.03034 -2.12377 D7 2.30887 0.01682 0.00000 0.03958 0.03936 2.34823 D8 3.00255 -0.01033 0.00000 -0.00187 -0.00161 3.00095 D9 0.93691 -0.00230 0.00000 0.01892 0.01907 0.95598 D10 -0.88329 0.01306 0.00000 0.02797 0.02809 -0.85520 D11 3.13355 0.01386 0.00000 0.05894 0.05941 -3.09022 D12 -1.07322 0.00561 0.00000 0.04687 0.04659 -1.02664 D13 0.84987 -0.00920 0.00000 -0.02187 -0.02331 0.82657 D14 -0.02886 0.00887 0.00000 0.03627 0.03684 0.00799 D15 2.04755 0.00061 0.00000 0.02420 0.02402 2.07157 D16 -2.31254 -0.01420 0.00000 -0.04455 -0.04587 -2.35841 D17 0.40183 0.00184 0.00000 0.00634 0.00675 0.40857 D18 2.42976 0.01004 0.00000 0.01420 0.01447 2.44423 D19 -1.80761 0.00127 0.00000 0.00248 0.00324 -1.80436 D20 2.54484 0.00219 0.00000 0.01051 0.01032 2.55516 D21 -1.71041 0.01039 0.00000 0.01837 0.01805 -1.69236 D22 0.33541 0.00162 0.00000 0.00665 0.00682 0.34222 D23 -1.62040 -0.00673 0.00000 0.00062 -0.00009 -1.62049 D24 0.40753 0.00147 0.00000 0.00849 0.00764 0.41517 D25 2.45335 -0.00730 0.00000 -0.00324 -0.00360 2.44975 D26 1.72402 -0.00499 0.00000 -0.06273 -0.06164 1.66238 D27 -2.98662 -0.01035 0.00000 -0.03046 -0.03048 -3.01710 D28 -1.37959 0.01555 0.00000 0.01254 0.01230 -1.36729 D29 -0.41006 -0.00661 0.00000 -0.06872 -0.06760 -0.47766 D30 1.16248 -0.01197 0.00000 -0.03645 -0.03644 1.12604 D31 2.76951 0.01394 0.00000 0.00655 0.00635 2.77585 D32 -2.50477 -0.00106 0.00000 -0.04687 -0.04623 -2.55100 D33 -0.93223 -0.00643 0.00000 -0.01460 -0.01507 -0.94730 D34 0.67480 0.01948 0.00000 0.02840 0.02771 0.70251 D35 0.51435 -0.00033 0.00000 -0.00244 -0.00287 0.51147 D36 -1.41991 0.00684 0.00000 0.03130 0.03086 -1.38905 D37 2.56686 -0.01193 0.00000 -0.04405 -0.04506 2.52180 D38 -2.58857 0.02124 0.00000 0.07573 0.07679 -2.51179 D39 1.76036 0.02841 0.00000 0.10947 0.11052 1.87087 D40 -0.53606 0.00965 0.00000 0.03412 0.03460 -0.50146 D41 1.93718 -0.00991 0.00000 0.01052 0.01083 1.94801 D42 0.00293 -0.00274 0.00000 0.04425 0.04456 0.04749 D43 -2.29349 -0.02150 0.00000 -0.03110 -0.03135 -2.32484 Item Value Threshold Converged? Maximum Force 0.031501 0.000450 NO RMS Force 0.012434 0.000300 NO Maximum Displacement 0.164655 0.001800 NO RMS Displacement 0.051403 0.001200 NO Predicted change in Energy=-2.579380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865335 0.721196 -0.313335 2 1 0 -4.952111 0.743460 -0.388333 3 6 0 -3.159980 1.859528 0.047833 4 1 0 -3.718720 2.734532 0.384317 5 6 0 -1.742370 1.881385 0.034599 6 1 0 -1.312203 2.817024 0.387356 7 6 0 -3.139067 -0.466137 -0.502115 8 1 0 -3.727914 -1.370460 -0.650701 9 6 0 -2.052897 -0.631694 1.480553 10 1 0 -2.410585 -1.217567 2.321481 11 1 0 -1.564385 -1.468910 0.935263 12 6 0 -0.970700 0.256174 1.438044 13 1 0 -0.121713 -0.144501 0.883287 14 1 0 -0.652944 0.794759 2.327060 15 1 0 -2.256170 -0.394756 -1.135087 16 1 0 -1.335083 1.468026 -0.887026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089588 0.000000 3 C 1.387000 2.155825 0.000000 4 H 2.135822 2.466295 1.091349 0.000000 5 C 2.444193 3.431644 1.417840 2.180853 0.000000 6 H 3.376677 4.260316 2.108638 2.407932 1.088532 7 C 1.404587 2.182477 2.389896 3.371357 2.783826 8 H 2.123140 2.456858 3.353106 4.233474 3.871242 9 C 2.886741 3.713384 3.079692 3.912566 2.915951 10 H 3.580133 4.200961 3.898665 4.591613 3.908944 11 H 3.413200 4.257132 3.796309 4.755379 3.473810 12 C 3.415039 4.407350 3.048997 3.847624 2.281763 13 H 4.024430 5.073286 3.734325 4.634248 2.729654 14 H 4.158913 5.085158 3.551597 4.115331 2.760975 15 H 2.123685 3.020145 2.701475 3.773604 2.610167 16 H 2.699824 3.722443 2.087459 2.983634 1.089101 6 7 8 9 10 6 H 0.000000 7 C 3.861054 0.000000 8 H 4.944516 1.089320 0.000000 9 C 3.692880 2.266747 2.809573 0.000000 10 H 4.607082 3.011316 3.254627 1.085518 0.000000 11 H 4.328167 2.356105 2.684368 1.112168 1.643420 12 C 2.789001 2.997960 3.822437 1.400453 2.241795 13 H 3.230146 3.335747 4.106188 2.079316 2.908403 14 H 2.878651 3.971763 4.796944 2.170532 2.671851 15 H 3.677559 1.088695 1.831027 2.634204 3.556505 16 H 1.855901 2.672733 3.720012 3.244920 4.320142 11 12 13 14 15 11 H 0.000000 12 C 1.892397 0.000000 13 H 1.959098 1.090446 0.000000 14 H 2.809275 1.086919 1.802470 0.000000 15 H 2.432843 2.949093 2.948282 3.996467 0.000000 16 H 3.463944 2.647132 2.684495 3.353946 2.092819 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 1.472969 -0.583343 -0.246857 2 1 0 2.289554 -1.071432 -0.778046 3 6 0 1.257965 0.780036 -0.383746 4 1 0 1.833685 1.326247 -1.132908 5 6 0 0.277630 1.451278 0.389978 6 1 0 0.174385 2.508176 0.150798 7 6 0 0.562068 -1.314259 0.533455 8 1 0 0.674337 -2.397597 0.513665 9 6 0 -1.398935 -0.775076 -0.467490 10 1 0 -1.875304 -1.378588 -1.233776 11 1 0 -1.790502 -1.339760 0.406995 12 6 0 -1.756722 0.503243 -0.021219 13 1 0 -2.209979 0.489067 0.970462 14 1 0 -2.255140 1.207895 -0.681853 15 1 0 0.331060 -0.903459 1.514849 16 1 0 0.338054 1.188186 1.445095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762439 3.2298797 2.2283668 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 139.6205473899 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999502 0.006232 0.007520 0.030017 Ang= 3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.200682152231 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021978388 -0.014807729 0.002534589 2 1 -0.006680394 -0.002666115 0.007365683 3 6 0.027171068 0.000997933 -0.000419893 4 1 -0.001569614 0.004651914 0.006712904 5 6 -0.037871849 0.003655967 0.003380046 6 1 0.012155904 -0.000140049 0.008014231 7 6 -0.027634470 0.019814223 0.003104643 8 1 0.000830248 -0.011027679 0.006619739 9 6 0.063118154 -0.031257529 -0.034588317 10 1 -0.034033653 0.026595888 0.012787806 11 1 -0.016650693 -0.020522061 -0.021519290 12 6 -0.036001364 0.008971161 0.010362139 13 1 0.007823548 0.014415560 -0.018172836 14 1 -0.006425749 0.019276242 0.000102691 15 1 0.016986188 -0.004974410 0.009635643 16 1 0.016804286 -0.012983317 0.004080222 ------------------------------------------------------------------- Cartesian Forces: Max 0.063118154 RMS 0.019008872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029972305 RMS 0.010391897 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 --- -0.10073 -0.00104 0.00385 0.00783 0.00910 Eigenvalues --- 0.01237 0.01262 0.01962 0.02266 0.02541 Eigenvalues --- 0.02608 0.03056 0.03441 0.03708 0.03996 Eigenvalues --- 0.04139 0.04426 0.05285 0.05656 0.05812 Eigenvalues --- 0.06802 0.07062 0.08694 0.09848 0.10249 Eigenvalues --- 0.10490 0.15582 0.16591 0.27827 0.34755 Eigenvalues --- 0.37180 0.38196 0.38678 0.38848 0.39427 Eigenvalues --- 0.40622 0.41199 0.41903 0.42219 0.43399 Eigenvalues --- 0.48887 0.75967 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 -0.67686 -0.50578 0.15869 0.15317 0.13546 D7 A20 R3 D13 D41 1 -0.12645 0.12335 0.12038 0.11449 0.11388 RFO step: Lambda0=7.708795190D-05 Lambda=-6.51181849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.07187467 RMS(Int)= 0.01013952 Iteration 2 RMS(Cart)= 0.00810676 RMS(Int)= 0.00199697 Iteration 3 RMS(Cart)= 0.00009866 RMS(Int)= 0.00199424 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00199424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 0.00610 0.00000 0.01010 0.01010 2.06912 R2 2.62105 0.01029 0.00000 0.01558 0.01525 2.63630 R3 2.65428 -0.01360 0.00000 -0.01541 -0.01547 2.63882 R4 2.06235 0.00660 0.00000 0.01038 0.01038 2.07273 R5 2.67933 -0.02245 0.00000 -0.02395 -0.02419 2.65514 R6 2.05703 0.00728 0.00000 0.00852 0.00852 2.06555 R7 4.31191 -0.02997 0.00000 -0.07299 -0.07312 4.23879 R8 2.05810 0.00776 0.00000 0.00692 0.00692 2.06502 R9 2.05852 0.00780 0.00000 0.00918 0.00918 2.06770 R10 4.28353 -0.02814 0.00000 -0.14733 -0.14698 4.13655 R11 2.05733 0.00785 0.00000 0.00998 0.00998 2.06731 R12 2.05133 0.00677 0.00000 0.00797 0.00797 2.05930 R13 2.10169 0.01869 0.00000 0.01409 0.01409 2.11579 R14 2.64647 0.00083 0.00000 -0.01624 -0.01597 2.63050 R15 2.06064 0.01004 0.00000 0.00879 0.00879 2.06943 R16 2.05398 0.00776 0.00000 0.00658 0.00658 2.06056 A1 2.10411 -0.00394 0.00000 -0.01341 -0.01286 2.09125 A2 2.12205 -0.00606 0.00000 -0.01304 -0.01254 2.10951 A3 2.05535 0.00986 0.00000 0.02521 0.02400 2.07936 A4 2.06911 -0.00111 0.00000 -0.00437 -0.00358 2.06553 A5 2.11611 0.00612 0.00000 0.01080 0.00900 2.12511 A6 2.09718 -0.00516 0.00000 -0.00744 -0.00671 2.09047 A7 1.98815 0.00631 0.00000 0.03031 0.02853 2.01668 A8 1.89802 -0.01043 0.00000 -0.03968 -0.03893 1.85909 A9 1.95622 0.01497 0.00000 0.07003 0.06556 2.02178 A10 1.85381 -0.00328 0.00000 -0.01230 -0.01210 1.84171 A11 2.04057 -0.00152 0.00000 0.00909 0.00454 2.04511 A12 1.69480 -0.01205 0.00000 -0.09075 -0.08874 1.60606 A13 2.02705 0.00795 0.00000 0.02313 0.02199 2.04904 A14 1.76394 -0.01062 0.00000 -0.01470 -0.01276 1.75118 A15 2.02867 0.00695 0.00000 0.03170 0.02980 2.05847 A16 1.89410 -0.00314 0.00000 -0.03835 -0.03935 1.85475 A17 1.99710 0.00006 0.00000 0.01216 0.00980 2.00690 A18 1.69586 -0.00785 0.00000 -0.04325 -0.04291 1.65295 A19 2.16412 -0.01222 0.00000 -0.01039 -0.01783 2.14629 A20 1.40667 -0.01328 0.00000 0.03817 0.03959 1.44626 A21 1.87279 0.00466 0.00000 -0.01935 -0.02328 1.84951 A22 1.68934 0.00310 0.00000 0.04929 0.04829 1.73763 A23 2.23994 0.00538 0.00000 0.00703 -0.00224 2.23771 A24 1.69405 0.02524 0.00000 0.09309 0.09340 1.78745 A25 1.78124 0.00849 0.00000 0.04679 0.04876 1.83001 A26 1.78452 -0.01094 0.00000 -0.08308 -0.08379 1.70074 A27 1.82246 -0.01451 0.00000 -0.09425 -0.09551 1.72695 A28 1.96506 0.00689 0.00000 0.02837 0.02863 1.99369 A29 2.11207 0.00242 0.00000 0.02377 0.02289 2.13496 A30 1.95042 0.00270 0.00000 0.03979 0.03244 1.98287 D1 0.14202 0.00006 0.00000 0.00627 0.00629 0.14831 D2 -3.04227 -0.00417 0.00000 -0.02081 -0.02038 -3.06265 D3 -2.93840 0.00302 0.00000 0.02919 0.02846 -2.90994 D4 0.16049 -0.00121 0.00000 0.00211 0.00180 0.16229 D5 -0.07881 -0.00553 0.00000 -0.01302 -0.01338 -0.09219 D6 -2.12377 0.00145 0.00000 0.03205 0.03252 -2.09126 D7 2.34823 0.01421 0.00000 0.08020 0.08057 2.42880 D8 3.00095 -0.00842 0.00000 -0.03618 -0.03579 2.96516 D9 0.95598 -0.00145 0.00000 0.00889 0.01011 0.96609 D10 -0.85520 0.01131 0.00000 0.05703 0.05816 -0.79704 D11 -3.09022 0.01155 0.00000 0.07286 0.07356 -3.01666 D12 -1.02664 0.00421 0.00000 0.04906 0.04879 -0.97784 D13 0.82657 -0.00836 0.00000 -0.04548 -0.04808 0.77849 D14 0.00799 0.00736 0.00000 0.04543 0.04661 0.05460 D15 2.07157 0.00002 0.00000 0.02164 0.02184 2.09342 D16 -2.35841 -0.01256 0.00000 -0.07290 -0.07503 -2.43344 D17 0.40857 0.00240 0.00000 -0.04618 -0.04613 0.36244 D18 2.44423 0.00900 0.00000 -0.02804 -0.02979 2.41444 D19 -1.80436 0.00224 0.00000 -0.05227 -0.04968 -1.85405 D20 2.55516 0.00211 0.00000 -0.03964 -0.04051 2.51465 D21 -1.69236 0.00871 0.00000 -0.02150 -0.02417 -1.71653 D22 0.34222 0.00195 0.00000 -0.04574 -0.04406 0.29816 D23 -1.62049 -0.00556 0.00000 -0.07110 -0.07190 -1.69239 D24 0.41517 0.00104 0.00000 -0.05296 -0.05556 0.35961 D25 2.44975 -0.00572 0.00000 -0.07719 -0.07545 2.37430 D26 1.66238 -0.00409 0.00000 -0.19670 -0.19499 1.46739 D27 -3.01710 -0.00746 0.00000 -0.10979 -0.10934 -3.12644 D28 -1.36729 0.01458 0.00000 0.00277 0.00231 -1.36498 D29 -0.47766 -0.00624 0.00000 -0.19837 -0.19683 -0.67449 D30 1.12604 -0.00961 0.00000 -0.11146 -0.11118 1.01486 D31 2.77585 0.01243 0.00000 0.00109 0.00047 2.77632 D32 -2.55100 -0.00174 0.00000 -0.17971 -0.17855 -2.72955 D33 -0.94730 -0.00510 0.00000 -0.09280 -0.09289 -1.04019 D34 0.70251 0.01694 0.00000 0.01976 0.01876 0.72127 D35 0.51147 -0.00094 0.00000 0.03950 0.04066 0.55214 D36 -1.38905 0.00469 0.00000 0.10010 0.10079 -1.28826 D37 2.52180 -0.01171 0.00000 -0.03274 -0.03253 2.48927 D38 -2.51179 0.02030 0.00000 0.25199 0.25326 -2.25853 D39 1.87087 0.02593 0.00000 0.31259 0.31338 2.18426 D40 -0.50146 0.00952 0.00000 0.17976 0.18006 -0.32140 D41 1.94801 -0.00699 0.00000 0.10571 0.10556 2.05357 D42 0.04749 -0.00137 0.00000 0.16631 0.16568 0.21317 D43 -2.32484 -0.01777 0.00000 0.03348 0.03236 -2.29248 Item Value Threshold Converged? Maximum Force 0.029972 0.000450 NO RMS Force 0.010392 0.000300 NO Maximum Displacement 0.300994 0.001800 NO RMS Displacement 0.077425 0.001200 NO Predicted change in Energy=-3.695075D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825792 0.696246 -0.295502 2 1 0 -4.919661 0.704429 -0.343065 3 6 0 -3.138488 1.854838 0.067130 4 1 0 -3.717937 2.710838 0.433955 5 6 0 -1.734949 1.917762 0.051068 6 1 0 -1.299152 2.829140 0.468453 7 6 0 -3.108858 -0.485351 -0.494941 8 1 0 -3.683237 -1.409425 -0.610711 9 6 0 -2.071810 -0.644503 1.426201 10 1 0 -2.527956 -1.086751 2.311567 11 1 0 -1.641064 -1.566247 0.958858 12 6 0 -1.006723 0.249416 1.361669 13 1 0 -0.180223 -0.081529 0.724008 14 1 0 -0.686045 0.837372 2.222165 15 1 0 -2.191226 -0.434212 -1.088336 16 1 0 -1.249058 1.490037 -0.829324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094933 0.000000 3 C 1.395072 2.159694 0.000000 4 H 2.145302 2.464463 1.096840 0.000000 5 C 2.446189 3.430730 1.405041 2.169750 0.000000 6 H 3.393638 4.275634 2.119784 2.421923 1.093041 7 C 1.396403 2.172015 2.406924 3.383703 2.821472 8 H 2.133900 2.463485 3.378111 4.250776 3.912026 9 C 2.799700 3.613886 3.038352 3.866859 2.927399 10 H 3.414713 3.996955 3.750092 4.400359 3.842631 11 H 3.386049 4.195256 3.839437 4.783553 3.601557 12 C 3.300458 4.292347 2.966081 3.777557 2.243071 13 H 3.864519 4.921245 3.596156 4.516289 2.620531 14 H 4.026981 4.951927 3.419633 3.987473 2.642177 15 H 2.139703 3.048981 2.733525 3.813077 2.652963 16 H 2.748568 3.785096 2.122888 3.030114 1.092761 6 7 8 9 10 6 H 0.000000 7 C 3.897309 0.000000 8 H 4.981355 1.094179 0.000000 9 C 3.685170 2.188968 2.707547 0.000000 10 H 4.499026 2.928415 3.158877 1.089736 0.000000 11 H 4.435857 2.331585 2.580428 1.119626 1.687103 12 C 2.745602 2.899285 3.715611 1.392001 2.236470 13 H 3.128786 3.197782 3.976920 2.094784 3.007103 14 H 2.723701 3.873277 4.696428 2.179416 2.665122 15 H 3.724091 1.093975 1.845335 2.526139 3.478295 16 H 1.865457 2.733646 3.792083 3.212565 4.259179 11 12 13 14 15 11 H 0.000000 12 C 1.965013 0.000000 13 H 2.096091 1.095097 0.000000 14 H 2.878435 1.090403 1.828855 0.000000 15 H 2.403161 2.805873 2.730039 3.852520 0.000000 16 H 3.562602 2.529489 2.454601 3.170889 2.158125 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 1.395082 -0.661478 -0.217327 2 1 0 2.177244 -1.205301 -0.757102 3 6 0 1.279998 0.720517 -0.369218 4 1 0 1.888803 1.212468 -1.137592 5 6 0 0.353632 1.471580 0.373674 6 1 0 0.263178 2.523101 0.089312 7 6 0 0.444399 -1.343212 0.545156 8 1 0 0.459632 -2.436678 0.508707 9 6 0 -1.392556 -0.721319 -0.469943 10 1 0 -1.773533 -1.216469 -1.362808 11 1 0 -1.875797 -1.356398 0.315369 12 6 0 -1.661422 0.567996 -0.019337 13 1 0 -2.040807 0.615462 1.006846 14 1 0 -2.069314 1.340492 -0.671912 15 1 0 0.161340 -0.916980 1.512102 16 1 0 0.294455 1.235797 1.439053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4901107 3.4313474 2.2999581 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 140.3414412772 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.001632 0.007459 0.026830 Ang= 3.20 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) = 0.164790777253 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0077 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 0.015931957 -0.001103418 0.003116416 2 1 -0.003294161 -0.001931386 0.006608756 3 6 0.014482609 -0.003635033 -0.003947903 4 1 -0.000614398 0.001557263 0.004368666 5 6 -0.024505647 -0.001837464 0.004372555 6 1 0.008360859 -0.001600132 0.004416101 7 6 -0.016786524 0.012071581 0.005579476 8 1 0.001438376 -0.006057124 0.004151538 9 6 0.049710768 -0.039036212 -0.023825556 10 1 -0.025918643 0.026310142 0.004385366 11 1 -0.013634417 -0.010173626 -0.013570694 12 6 -0.023122403 0.013893470 0.003638003 13 1 0.003772124 0.010231601 -0.010147737 14 1 -0.006238913 0.012901931 -0.001168604 15 1 0.010349827 -0.003390086 0.007797236 16 1 0.010068587 -0.008201507 0.004226383 ------------------------------------------------------------------- Cartesian Forces: Max 0.049710768 RMS 0.014265321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024021605 RMS 0.007297779 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 --- -0.10024 0.00063 0.00451 0.00765 0.00905 Eigenvalues --- 0.01228 0.01410 0.01963 0.02255 0.02525 Eigenvalues --- 0.02604 0.03066 0.03299 0.03690 0.03931 Eigenvalues --- 0.04103 0.04261 0.05214 0.05557 0.05737 Eigenvalues --- 0.06776 0.07001 0.08445 0.09765 0.10204 Eigenvalues --- 0.10436 0.15434 0.16406 0.27648 0.34709 Eigenvalues --- 0.37164 0.38189 0.38677 0.38847 0.39415 Eigenvalues --- 0.40619 0.41199 0.41898 0.42209 0.43381 Eigenvalues --- 0.48774 0.75973 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 0.68661 0.50603 -0.17187 -0.15380 -0.13306 D41 A20 D7 R3 D13 1 -0.13153 -0.12728 0.12186 -0.11932 -0.11574 RFO step: Lambda0=9.158433427D-04 Lambda=-4.38905399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.06743151 RMS(Int)= 0.00389235 Iteration 2 RMS(Cart)= 0.00347064 RMS(Int)= 0.00195445 Iteration 3 RMS(Cart)= 0.00001228 RMS(Int)= 0.00195440 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00195440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06912 0.00299 0.00000 0.00927 0.00927 2.07839 R2 2.63630 -0.00153 0.00000 0.00968 0.00971 2.64602 R3 2.63882 -0.00699 0.00000 -0.02358 -0.02238 2.61643 R4 2.07273 0.00300 0.00000 0.00868 0.00868 2.08141 R5 2.65514 -0.01537 0.00000 -0.03431 -0.03550 2.61964 R6 2.06555 0.00369 0.00000 0.00706 0.00706 2.07261 R7 4.23879 -0.02402 0.00000 -0.10052 -0.10098 4.13781 R8 2.06502 0.00428 0.00000 0.00520 0.00520 2.07022 R9 2.06770 0.00392 0.00000 0.00608 0.00608 2.07378 R10 4.13655 -0.02295 0.00000 -0.05651 -0.05638 4.08017 R11 2.06731 0.00429 0.00000 0.00720 0.00720 2.07452 R12 2.05930 0.00373 0.00000 0.00591 0.00591 2.06521 R13 2.11579 0.00879 0.00000 -0.00112 -0.00112 2.11466 R14 2.63050 0.00185 0.00000 -0.02298 -0.02248 2.60802 R15 2.06943 0.00566 0.00000 0.00823 0.00823 2.07766 R16 2.06056 0.00420 0.00000 0.00540 0.00540 2.06596 A1 2.09125 -0.00269 0.00000 -0.02090 -0.02115 2.07009 A2 2.10951 -0.00356 0.00000 -0.01384 -0.01413 2.09538 A3 2.07936 0.00611 0.00000 0.03288 0.03317 2.11252 A4 2.06553 -0.00142 0.00000 -0.01192 -0.01109 2.05444 A5 2.12511 0.00468 0.00000 0.01521 0.01275 2.13786 A6 2.09047 -0.00345 0.00000 -0.00593 -0.00511 2.08536 A7 2.01668 0.00323 0.00000 0.02520 0.02341 2.04008 A8 1.85909 -0.00549 0.00000 -0.02756 -0.02706 1.83203 A9 2.02178 0.00878 0.00000 0.07094 0.06644 2.08822 A10 1.84171 -0.00255 0.00000 -0.03223 -0.03158 1.81012 A11 2.04511 -0.00199 0.00000 -0.00397 -0.00930 2.03581 A12 1.60606 -0.00745 0.00000 -0.08261 -0.08070 1.52536 A13 2.04904 0.00479 0.00000 0.02258 0.02065 2.06969 A14 1.75118 -0.00612 0.00000 -0.01902 -0.01845 1.73274 A15 2.05847 0.00374 0.00000 0.03578 0.03378 2.09225 A16 1.85475 -0.00219 0.00000 -0.02295 -0.02274 1.83201 A17 2.00690 -0.00042 0.00000 0.00882 0.00572 2.01261 A18 1.65295 -0.00525 0.00000 -0.07022 -0.06954 1.58341 A19 2.14629 -0.00891 0.00000 -0.04536 -0.05395 2.09234 A20 1.44626 -0.00830 0.00000 -0.04867 -0.04798 1.39828 A21 1.84951 0.00313 0.00000 0.02134 0.01698 1.86649 A22 1.73763 0.00342 0.00000 0.09567 0.09439 1.83202 A23 2.23771 0.00060 0.00000 -0.03954 -0.04741 2.19030 A24 1.78745 0.01757 0.00000 0.12086 0.11957 1.90702 A25 1.83001 0.00505 0.00000 0.04845 0.04987 1.87988 A26 1.70074 -0.00647 0.00000 -0.06890 -0.07056 1.63018 A27 1.72695 -0.01002 0.00000 -0.09285 -0.09232 1.63463 A28 1.99369 0.00410 0.00000 0.01813 0.01886 2.01255 A29 2.13496 0.00198 0.00000 0.02795 0.02684 2.16180 A30 1.98287 0.00056 0.00000 0.01963 0.01348 1.99634 D1 0.14831 -0.00036 0.00000 -0.01265 -0.01265 0.13566 D2 -3.06265 -0.00372 0.00000 -0.05705 -0.05674 -3.11939 D3 -2.90994 0.00176 0.00000 0.01327 0.01320 -2.89674 D4 0.16229 -0.00161 0.00000 -0.03113 -0.03089 0.13140 D5 -0.09219 -0.00315 0.00000 -0.00371 -0.00431 -0.09650 D6 -2.09126 0.00139 0.00000 0.02658 0.02657 -2.06469 D7 2.42880 0.00997 0.00000 0.10922 0.11010 2.53889 D8 2.96516 -0.00524 0.00000 -0.03022 -0.03083 2.93433 D9 0.96609 -0.00070 0.00000 0.00007 0.00004 0.96613 D10 -0.79704 0.00788 0.00000 0.08271 0.08357 -0.71347 D11 -3.01666 0.00793 0.00000 0.06439 0.06517 -2.95149 D12 -0.97784 0.00283 0.00000 0.01974 0.02034 -0.95750 D13 0.77849 -0.00551 0.00000 -0.06488 -0.06697 0.71152 D14 0.05460 0.00461 0.00000 0.01915 0.02011 0.07471 D15 2.09342 -0.00049 0.00000 -0.02550 -0.02471 2.06870 D16 -2.43344 -0.00884 0.00000 -0.11012 -0.11203 -2.54547 D17 0.36244 0.00257 0.00000 0.04889 0.04781 0.41025 D18 2.41444 0.00605 0.00000 0.05689 0.05427 2.46871 D19 -1.85405 0.00289 0.00000 0.04054 0.04183 -1.81222 D20 2.51465 0.00207 0.00000 0.04650 0.04529 2.55995 D21 -1.71653 0.00555 0.00000 0.05449 0.05175 -1.66478 D22 0.29816 0.00239 0.00000 0.03814 0.03931 0.33747 D23 -1.69239 -0.00304 0.00000 0.00822 0.00780 -1.68459 D24 0.35961 0.00044 0.00000 0.01621 0.01426 0.37387 D25 2.37430 -0.00271 0.00000 -0.00013 0.00182 2.37612 D26 1.46739 -0.00387 0.00000 -0.10324 -0.10390 1.36350 D27 -3.12644 -0.00466 0.00000 -0.01797 -0.01882 3.13793 D28 -1.36498 0.01121 0.00000 0.09349 0.09207 -1.27291 D29 -0.67449 -0.00550 0.00000 -0.11036 -0.10979 -0.78428 D30 1.01486 -0.00629 0.00000 -0.02509 -0.02471 0.99015 D31 2.77632 0.00958 0.00000 0.08637 0.08618 2.86250 D32 -2.72955 -0.00255 0.00000 -0.08794 -0.08783 -2.81737 D33 -1.04019 -0.00334 0.00000 -0.00268 -0.00275 -1.04295 D34 0.72127 0.01253 0.00000 0.10879 0.10814 0.82941 D35 0.55214 -0.00195 0.00000 -0.05484 -0.05601 0.49613 D36 -1.28826 0.00123 0.00000 -0.00783 -0.00815 -1.29641 D37 2.48927 -0.00995 0.00000 -0.12262 -0.12299 2.36628 D38 -2.25853 0.01642 0.00000 0.15614 0.15455 -2.10398 D39 2.18426 0.01960 0.00000 0.20315 0.20241 2.38666 D40 -0.32140 0.00841 0.00000 0.08836 0.08757 -0.23383 D41 2.05357 -0.00534 0.00000 -0.06930 -0.07038 1.98319 D42 0.21317 -0.00216 0.00000 -0.02229 -0.02252 0.19065 D43 -2.29248 -0.01334 0.00000 -0.13708 -0.13736 -2.42984 Item Value Threshold Converged? Maximum Force 0.024022 0.000450 NO RMS Force 0.007298 0.000300 NO Maximum Displacement 0.219203 0.001800 NO RMS Displacement 0.067272 0.001200 NO Predicted change in Energy=-2.743551D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.795079 0.676817 -0.273383 2 1 0 -4.894699 0.692942 -0.258715 3 6 0 -3.102792 1.843888 0.071978 4 1 0 -3.688199 2.688078 0.469216 5 6 0 -1.718785 1.921105 0.055777 6 1 0 -1.266111 2.808642 0.514342 7 6 0 -3.121953 -0.511263 -0.502225 8 1 0 -3.703832 -1.438865 -0.574701 9 6 0 -2.050467 -0.669656 1.365577 10 1 0 -2.569368 -1.014589 2.263414 11 1 0 -1.695202 -1.602924 0.860572 12 6 0 -1.045585 0.275817 1.334183 13 1 0 -0.192271 0.033432 0.684649 14 1 0 -0.802043 0.934000 2.172455 15 1 0 -2.176504 -0.505431 -1.060102 16 1 0 -1.159287 1.450066 -0.759844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099836 0.000000 3 C 1.400211 2.155218 0.000000 4 H 2.146637 2.442559 1.101434 0.000000 5 C 2.442867 3.419608 1.386254 2.153548 0.000000 6 H 3.400129 4.270885 2.121282 2.425507 1.096776 7 C 1.384558 2.156857 2.424213 3.391181 2.862981 8 H 2.138979 2.462238 3.399399 4.256955 3.953140 9 C 2.746425 3.547486 3.016403 3.841875 2.921923 10 H 3.286116 3.831965 3.641129 4.263879 3.770338 11 H 3.300387 4.093969 3.805746 4.747409 3.614835 12 C 3.210108 4.186526 2.878213 3.681111 2.189633 13 H 3.783121 4.841252 3.481989 4.394891 2.507795 14 H 3.873827 4.766396 3.245512 3.782554 2.509008 15 H 2.153235 3.076833 2.767474 3.850004 2.709755 16 H 2.789617 3.844174 2.150404 3.072240 1.095515 6 7 8 9 10 6 H 0.000000 7 C 3.936919 0.000000 8 H 5.016954 1.097398 0.000000 9 C 3.665839 2.159133 2.662701 0.000000 10 H 4.401684 2.864864 3.085760 1.092862 0.000000 11 H 4.445887 2.254897 2.474170 1.119032 1.754500 12 C 2.671324 2.881527 3.694625 1.380106 2.202392 13 H 2.980592 3.207554 4.010572 2.100212 3.039973 14 H 2.545385 3.824223 4.647337 2.186625 2.632244 15 H 3.780314 1.097786 1.854628 2.434497 3.385165 16 H 1.865661 2.786618 3.854207 3.131268 4.147643 11 12 13 14 15 11 H 0.000000 12 C 2.043521 0.000000 13 H 2.228770 1.099450 0.000000 14 H 2.992450 1.093260 1.842935 0.000000 15 H 2.263875 2.760784 2.696611 3.796121 0.000000 16 H 3.497671 2.403485 2.242439 2.998721 2.224602 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 1.357571 -0.657056 -0.212476 2 1 0 2.121076 -1.185010 -0.802362 3 6 0 1.256139 0.733774 -0.338552 4 1 0 1.858313 1.222417 -1.120709 5 6 0 0.341055 1.482318 0.385328 6 1 0 0.210624 2.529722 0.087247 7 6 0 0.438585 -1.375151 0.533716 8 1 0 0.433384 -2.469236 0.448667 9 6 0 -1.378491 -0.731609 -0.438882 10 1 0 -1.663787 -1.164406 -1.400984 11 1 0 -1.806373 -1.424970 0.328191 12 6 0 -1.602961 0.573112 -0.048999 13 1 0 -1.965954 0.700067 0.981005 14 1 0 -1.901521 1.370889 -0.734296 15 1 0 0.082568 -0.977204 1.492896 16 1 0 0.160286 1.245400 1.439532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4185130 3.6168650 2.3487932 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 141.0398984531 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.003219 0.004799 0.000291 Ang= -0.66 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) = 0.138367403203 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0065 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 0.006576372 0.001915564 0.000844619 2 1 -0.000924290 -0.001397267 0.005374580 3 6 0.003695149 -0.002825783 -0.003365065 4 1 0.000060975 -0.000176716 0.002432102 5 6 -0.010967179 0.001595154 0.001250024 6 1 0.005411375 -0.001344168 0.001262313 7 6 -0.010919017 0.008930938 0.000984665 8 1 0.001386045 -0.002625019 0.001846797 9 6 0.037304573 -0.035612608 -0.008096389 10 1 -0.019787768 0.019486387 -0.001752578 11 1 -0.008103127 -0.002972317 -0.004282116 12 6 -0.008763752 0.007617498 0.001825902 13 1 0.002213946 0.007036613 -0.004505586 14 1 -0.005987507 0.006064002 -0.000592707 15 1 0.004923642 -0.001564478 0.004736442 16 1 0.003880562 -0.004127801 0.002036998 ------------------------------------------------------------------- Cartesian Forces: Max 0.037304573 RMS 0.009629953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013333387 RMS 0.004024583 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 --- -0.10018 0.00042 0.00302 0.00859 0.01029 Eigenvalues --- 0.01226 0.01404 0.01992 0.02142 0.02482 Eigenvalues --- 0.02544 0.02918 0.03188 0.03664 0.03899 Eigenvalues --- 0.03987 0.04410 0.05062 0.05549 0.05815 Eigenvalues --- 0.06889 0.07132 0.08147 0.09643 0.10165 Eigenvalues --- 0.10380 0.15198 0.16218 0.27472 0.34629 Eigenvalues --- 0.37166 0.38182 0.38677 0.38847 0.39411 Eigenvalues --- 0.40616 0.41198 0.41894 0.42200 0.43355 Eigenvalues --- 0.48705 0.75859 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 -0.68674 -0.50716 0.17579 0.15502 0.13359 D41 D7 A20 R3 D13 1 0.13048 -0.12470 0.12264 0.12112 0.11768 RFO step: Lambda0=3.750350307D-05 Lambda=-2.45119199D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.07155633 RMS(Int)= 0.01180699 Iteration 2 RMS(Cart)= 0.00977235 RMS(Int)= 0.00452894 Iteration 3 RMS(Cart)= 0.00019036 RMS(Int)= 0.00452356 Iteration 4 RMS(Cart)= 0.00000195 RMS(Int)= 0.00452356 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00452356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07839 0.00098 0.00000 0.00572 0.00572 2.08411 R2 2.64602 -0.00317 0.00000 -0.01062 -0.01114 2.63488 R3 2.61643 -0.00285 0.00000 -0.00947 -0.01012 2.60632 R4 2.08141 0.00071 0.00000 0.00498 0.00498 2.08639 R5 2.61964 -0.00504 0.00000 -0.01800 -0.01780 2.60184 R6 2.07261 0.00167 0.00000 0.00636 0.00636 2.07897 R7 4.13781 -0.00895 0.00000 -0.01161 -0.01224 4.12557 R8 2.07022 0.00224 0.00000 0.00644 0.00644 2.07667 R9 2.07378 0.00136 0.00000 0.00394 0.00394 2.07772 R10 4.08017 -0.00846 0.00000 -0.08388 -0.08268 3.99749 R11 2.07452 0.00183 0.00000 0.00609 0.00609 2.08061 R12 2.06521 0.00181 0.00000 0.00155 0.00155 2.06676 R13 2.11466 0.00184 0.00000 -0.01470 -0.01470 2.09997 R14 2.60802 0.00412 0.00000 -0.00146 -0.00133 2.60669 R15 2.07766 0.00283 0.00000 0.00587 0.00587 2.08353 R16 2.06596 0.00186 0.00000 0.00488 0.00488 2.07084 A1 2.07009 -0.00125 0.00000 -0.00674 -0.00526 2.06483 A2 2.09538 -0.00169 0.00000 -0.01050 -0.00936 2.08602 A3 2.11252 0.00281 0.00000 0.01413 0.01116 2.12368 A4 2.05444 -0.00131 0.00000 -0.00636 -0.00547 2.04897 A5 2.13786 0.00324 0.00000 0.01244 0.00994 2.14780 A6 2.08536 -0.00213 0.00000 -0.01005 -0.00906 2.07630 A7 2.04008 0.00147 0.00000 0.01299 0.01131 2.05139 A8 1.83203 -0.00322 0.00000 -0.04917 -0.04904 1.78299 A9 2.08822 0.00385 0.00000 0.04827 0.04652 2.13473 A10 1.81012 -0.00129 0.00000 -0.01940 -0.01936 1.79077 A11 2.03581 -0.00172 0.00000 -0.01505 -0.01655 2.01926 A12 1.52536 -0.00254 0.00000 -0.02025 -0.01847 1.50689 A13 2.06969 0.00189 0.00000 0.00828 0.00837 2.07807 A14 1.73274 -0.00225 0.00000 -0.00048 0.00156 1.73429 A15 2.09225 0.00167 0.00000 0.02037 0.01875 2.11099 A16 1.83201 -0.00180 0.00000 -0.04563 -0.04774 1.78428 A17 2.01261 -0.00041 0.00000 0.00293 0.00176 2.01438 A18 1.58341 -0.00241 0.00000 -0.01816 -0.01745 1.56596 A19 2.09234 -0.00883 0.00000 -0.17869 -0.18877 1.90357 A20 1.39828 -0.00185 0.00000 0.07655 0.07790 1.47618 A21 1.86649 0.00084 0.00000 0.00481 -0.00365 1.86284 A22 1.83202 0.00159 0.00000 0.08678 0.09250 1.92452 A23 2.19030 0.00137 0.00000 0.00970 -0.02100 2.16930 A24 1.90702 0.00926 0.00000 0.09273 0.08874 1.99576 A25 1.87988 0.00266 0.00000 0.04751 0.04818 1.92805 A26 1.63018 -0.00336 0.00000 -0.02824 -0.02798 1.60220 A27 1.63463 -0.00541 0.00000 -0.09944 -0.10046 1.53417 A28 2.01255 0.00280 0.00000 0.01757 0.01741 2.02996 A29 2.16180 0.00015 0.00000 -0.00018 -0.00028 2.16153 A30 1.99634 -0.00007 0.00000 0.02258 0.01934 2.01568 D1 0.13566 -0.00053 0.00000 -0.02411 -0.02338 0.11228 D2 -3.11939 -0.00270 0.00000 -0.06538 -0.06405 3.09974 D3 -2.89674 0.00098 0.00000 0.00917 0.00908 -2.88766 D4 0.13140 -0.00119 0.00000 -0.03210 -0.03160 0.09981 D5 -0.09650 -0.00097 0.00000 0.02090 0.02136 -0.07513 D6 -2.06469 0.00192 0.00000 0.07302 0.07466 -1.99003 D7 2.53889 0.00572 0.00000 0.09002 0.09011 2.62901 D8 2.93433 -0.00247 0.00000 -0.01260 -0.01120 2.92312 D9 0.96613 0.00042 0.00000 0.03952 0.04209 1.00823 D10 -0.71347 0.00422 0.00000 0.05652 0.05755 -0.65592 D11 -2.95149 0.00418 0.00000 0.05683 0.05682 -2.89467 D12 -0.95750 0.00118 0.00000 0.00635 0.00623 -0.95127 D13 0.71152 -0.00254 0.00000 -0.03159 -0.03300 0.67852 D14 0.07471 0.00204 0.00000 0.01512 0.01579 0.09050 D15 2.06870 -0.00097 0.00000 -0.03536 -0.03480 2.03390 D16 -2.54547 -0.00468 0.00000 -0.07330 -0.07403 -2.61949 D17 0.41025 0.00173 0.00000 0.08413 0.08331 0.49356 D18 2.46871 0.00405 0.00000 0.10319 0.10203 2.57074 D19 -1.81222 0.00314 0.00000 0.11372 0.11475 -1.69748 D20 2.55995 0.00128 0.00000 0.06666 0.06627 2.62621 D21 -1.66478 0.00360 0.00000 0.08572 0.08499 -1.57978 D22 0.33747 0.00269 0.00000 0.09626 0.09771 0.43518 D23 -1.68459 -0.00122 0.00000 0.04466 0.04389 -1.64070 D24 0.37387 0.00109 0.00000 0.06371 0.06262 0.43649 D25 2.37612 0.00018 0.00000 0.07425 0.07533 2.45146 D26 1.36350 -0.00410 0.00000 -0.18723 -0.17502 1.18848 D27 3.13793 -0.00276 0.00000 -0.03425 -0.03668 3.10125 D28 -1.27291 0.00639 0.00000 0.08287 0.07756 -1.19535 D29 -0.78428 -0.00456 0.00000 -0.17929 -0.16795 -0.95223 D30 0.99015 -0.00322 0.00000 -0.02632 -0.02961 0.96054 D31 2.86250 0.00594 0.00000 0.09081 0.08463 2.94713 D32 -2.81737 -0.00313 0.00000 -0.17010 -0.15914 -2.97652 D33 -1.04295 -0.00179 0.00000 -0.01712 -0.02080 -1.06375 D34 0.82941 0.00736 0.00000 0.10001 0.09344 0.92284 D35 0.49613 -0.00302 0.00000 -0.08977 -0.08953 0.40660 D36 -1.29641 -0.00171 0.00000 -0.09030 -0.09159 -1.38800 D37 2.36628 -0.00794 0.00000 -0.18311 -0.18420 2.18208 D38 -2.10398 0.01203 0.00000 0.26988 0.27372 -1.83026 D39 2.38666 0.01333 0.00000 0.26935 0.27166 2.65833 D40 -0.23383 0.00711 0.00000 0.17654 0.17905 -0.05478 D41 1.98319 -0.00221 0.00000 0.02123 0.02198 2.00516 D42 0.19065 -0.00090 0.00000 0.02070 0.01991 0.21057 D43 -2.42984 -0.00713 0.00000 -0.07211 -0.07270 -2.50254 Item Value Threshold Converged? Maximum Force 0.013333 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.304776 0.001800 NO RMS Displacement 0.076215 0.001200 NO Predicted change in Energy=-1.889670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.768607 0.666625 -0.224722 2 1 0 -4.865981 0.666759 -0.114839 3 6 0 -3.073209 1.835390 0.082737 4 1 0 -3.648614 2.667569 0.524731 5 6 0 -1.700743 1.929570 0.026702 6 1 0 -1.230600 2.800018 0.507951 7 6 0 -3.113029 -0.515883 -0.496930 8 1 0 -3.689937 -1.451303 -0.529003 9 6 0 -2.019439 -0.725235 1.301701 10 1 0 -2.715221 -0.923803 2.121822 11 1 0 -1.669314 -1.680239 0.854190 12 6 0 -1.073809 0.278981 1.310716 13 1 0 -0.169927 0.104489 0.703940 14 1 0 -0.963323 1.006032 2.123158 15 1 0 -2.169860 -0.522691 -1.064917 16 1 0 -1.110565 1.445781 -0.764040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102862 0.000000 3 C 1.394317 2.149132 0.000000 4 H 2.140059 2.427813 1.104070 0.000000 5 C 2.436042 3.410785 1.376835 2.141699 0.000000 6 H 3.395534 4.260828 2.122857 2.421697 1.100143 7 C 1.379205 2.148831 2.422000 3.386002 2.872104 8 H 2.141121 2.457804 3.399549 4.251726 3.961818 9 C 2.706812 3.470884 3.025410 3.843047 2.962293 10 H 3.024128 3.486877 3.449517 4.039786 3.682448 11 H 3.328491 4.082413 3.863381 4.788487 3.703572 12 C 3.125663 4.069785 2.815660 3.598992 2.183158 13 H 3.758843 4.799945 3.436708 4.324668 2.476483 14 H 3.673874 4.511594 3.050045 3.539274 2.406624 15 H 2.162497 3.096209 2.773751 3.858944 2.724938 16 H 2.821902 3.889921 2.172740 3.097642 1.098925 6 7 8 9 10 6 H 0.000000 7 C 3.943162 0.000000 8 H 5.019696 1.099483 0.000000 9 C 3.698609 2.115382 2.582483 0.000000 10 H 4.321518 2.680021 2.873187 1.093681 0.000000 11 H 4.514981 2.294682 2.459381 1.111255 1.809146 12 C 2.650404 2.838628 3.636286 1.379401 2.190619 13 H 2.903328 3.238642 4.041177 2.113398 3.089707 14 H 2.428727 3.715148 4.528453 2.188026 2.606416 15 H 3.794274 1.101011 1.860151 2.380028 3.257854 16 H 1.861808 2.815907 3.886065 3.131557 4.064240 11 12 13 14 15 11 H 0.000000 12 C 2.097996 0.000000 13 H 2.335806 1.102554 0.000000 14 H 3.053646 1.095844 1.859150 0.000000 15 H 2.296397 2.736355 2.742616 3.735847 0.000000 16 H 3.564109 2.380627 2.199734 2.924205 2.255551 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 1.202092 -0.846229 -0.212302 2 1 0 1.827500 -1.486351 -0.856827 3 6 0 1.342126 0.536943 -0.318814 4 1 0 1.995373 0.921123 -1.121711 5 6 0 0.578391 1.426948 0.402486 6 1 0 0.589253 2.480272 0.085142 7 6 0 0.200625 -1.416621 0.545274 8 1 0 -0.003185 -2.491783 0.438740 9 6 0 -1.481722 -0.546095 -0.396392 10 1 0 -1.573418 -0.950052 -1.408592 11 1 0 -2.068589 -1.162045 0.318507 12 6 0 -1.452394 0.800001 -0.096541 13 1 0 -1.823299 1.086513 0.901440 14 1 0 -1.468834 1.594011 -0.851625 15 1 0 -0.110177 -0.969297 1.502107 16 1 0 0.300671 1.247922 1.450559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813113 3.7503601 2.3932122 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 141.5920776282 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996888 0.004866 0.006757 0.078394 Ang= 9.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120820262115 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 -0.002793568 -0.000909821 -0.001255809 2 1 0.000536806 -0.000737677 0.003244151 3 6 -0.000187040 0.003898892 -0.000129871 4 1 0.000202021 -0.000323673 0.000910886 5 6 -0.000320717 0.001828582 0.000616018 6 1 0.003279067 -0.001194822 -0.001073697 7 6 -0.003660961 0.000258814 0.000692301 8 1 0.001071158 -0.000770072 -0.000503345 9 6 0.020723829 -0.017581591 -0.001120096 10 1 -0.009681919 0.011014986 -0.003679928 11 1 -0.004038561 -0.000840916 -0.001774966 12 6 -0.002685921 0.002657917 0.000171629 13 1 0.000878052 0.004266454 0.000420442 14 1 -0.003818021 0.000895788 -0.000184201 15 1 0.001091110 -0.000426192 0.002106004 16 1 -0.000595335 -0.002036669 0.001560483 ------------------------------------------------------------------- Cartesian Forces: Max 0.020723829 RMS 0.004832907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006325287 RMS 0.001985745 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 --- -0.09980 0.00075 0.00606 0.00888 0.01001 Eigenvalues --- 0.01170 0.01438 0.01828 0.02175 0.02495 Eigenvalues --- 0.02559 0.02768 0.03193 0.03598 0.03841 Eigenvalues --- 0.03891 0.04352 0.04957 0.05477 0.05684 Eigenvalues --- 0.06769 0.06970 0.07857 0.09572 0.10116 Eigenvalues --- 0.10307 0.15044 0.16102 0.27332 0.34570 Eigenvalues --- 0.37137 0.38164 0.38677 0.38846 0.39375 Eigenvalues --- 0.40611 0.41197 0.41887 0.42192 0.43335 Eigenvalues --- 0.48481 0.75821 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 0.68678 0.50740 -0.18014 -0.15512 -0.13467 D41 D7 R3 A20 D13 1 -0.13102 0.12638 -0.12338 -0.12273 -0.11938 RFO step: Lambda0=4.284689202D-07 Lambda=-1.08374732D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07420353 RMS(Int)= 0.00677162 Iteration 2 RMS(Cart)= 0.00612872 RMS(Int)= 0.00212883 Iteration 3 RMS(Cart)= 0.00005633 RMS(Int)= 0.00212760 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00212760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08411 -0.00021 0.00000 0.00005 0.00005 2.08416 R2 2.63488 0.00349 0.00000 -0.00239 -0.00240 2.63247 R3 2.60632 0.00180 0.00000 0.01658 0.01742 2.62374 R4 2.08639 0.00002 0.00000 0.00028 0.00028 2.08667 R5 2.60184 0.00184 0.00000 0.01335 0.01253 2.61437 R6 2.07897 -0.00001 0.00000 0.00041 0.00041 2.07938 R7 4.12557 -0.00209 0.00000 0.01069 0.00986 4.13543 R8 2.07667 -0.00055 0.00000 -0.00204 -0.00204 2.07463 R9 2.07772 0.00011 0.00000 0.00072 0.00072 2.07845 R10 3.99749 -0.00243 0.00000 -0.06615 -0.06539 3.93211 R11 2.08061 -0.00015 0.00000 0.00119 0.00119 2.08180 R12 2.06676 0.00140 0.00000 0.00646 0.00646 2.07322 R13 2.09997 0.00017 0.00000 -0.01678 -0.01678 2.08319 R14 2.60669 0.00153 0.00000 0.00178 0.00195 2.60864 R15 2.08353 -0.00019 0.00000 -0.00141 -0.00141 2.08211 R16 2.07084 0.00007 0.00000 0.00302 0.00302 2.07387 A1 2.06483 -0.00046 0.00000 -0.00632 -0.00574 2.05910 A2 2.08602 -0.00031 0.00000 -0.00589 -0.00561 2.08042 A3 2.12368 0.00065 0.00000 0.00883 0.00768 2.13136 A4 2.04897 -0.00040 0.00000 0.00456 0.00591 2.05489 A5 2.14780 0.00109 0.00000 0.00073 -0.00219 2.14561 A6 2.07630 -0.00086 0.00000 -0.00748 -0.00598 2.07032 A7 2.05139 0.00049 0.00000 0.01200 0.01280 2.06419 A8 1.78299 -0.00133 0.00000 -0.02957 -0.03038 1.75261 A9 2.13473 0.00135 0.00000 0.01359 0.01208 2.14681 A10 1.79077 -0.00021 0.00000 0.00280 0.00324 1.79401 A11 2.01926 -0.00076 0.00000 -0.00832 -0.00859 2.01067 A12 1.50689 -0.00103 0.00000 -0.01430 -0.01369 1.49320 A13 2.07807 0.00054 0.00000 0.00391 0.00391 2.08198 A14 1.73429 -0.00137 0.00000 -0.01671 -0.01629 1.71801 A15 2.11099 0.00078 0.00000 0.00380 0.00368 2.11467 A16 1.78428 0.00035 0.00000 -0.00721 -0.00819 1.77609 A17 2.01438 -0.00047 0.00000 -0.00387 -0.00387 2.01051 A18 1.56596 -0.00095 0.00000 0.01561 0.01631 1.58227 A19 1.90357 -0.00594 0.00000 -0.17415 -0.18627 1.71730 A20 1.47618 -0.00139 0.00000 0.03183 0.02812 1.50430 A21 1.86284 0.00248 0.00000 0.05488 0.04911 1.91195 A22 1.92452 0.00145 0.00000 0.11782 0.12018 2.04470 A23 2.16930 -0.00174 0.00000 -0.10138 -0.11184 2.05746 A24 1.99576 0.00424 0.00000 0.08354 0.08089 2.07665 A25 1.92805 0.00059 0.00000 -0.01263 -0.01276 1.91530 A26 1.60220 -0.00092 0.00000 0.01538 0.01475 1.61695 A27 1.53417 -0.00174 0.00000 -0.01255 -0.01264 1.52153 A28 2.02996 0.00142 0.00000 0.01435 0.01533 2.04529 A29 2.16153 -0.00029 0.00000 -0.02865 -0.02982 2.13171 A30 2.01568 -0.00035 0.00000 0.02058 0.02066 2.03635 D1 0.11228 -0.00087 0.00000 -0.04462 -0.04404 0.06824 D2 3.09974 -0.00225 0.00000 -0.06178 -0.06079 3.03895 D3 -2.88766 0.00019 0.00000 -0.01659 -0.01630 -2.90396 D4 0.09981 -0.00119 0.00000 -0.03375 -0.03305 0.06675 D5 -0.07513 0.00022 0.00000 0.03323 0.03352 -0.04162 D6 -1.99003 0.00048 0.00000 0.05129 0.05246 -1.93758 D7 2.62901 0.00229 0.00000 0.04224 0.04240 2.67140 D8 2.92312 -0.00087 0.00000 0.00485 0.00546 2.92858 D9 1.00823 -0.00060 0.00000 0.02291 0.02440 1.03262 D10 -0.65592 0.00120 0.00000 0.01387 0.01434 -0.64158 D11 -2.89467 0.00173 0.00000 -0.00813 -0.00830 -2.90297 D12 -0.95127 0.00084 0.00000 -0.01857 -0.01862 -0.96989 D13 0.67852 -0.00092 0.00000 -0.05155 -0.05219 0.62633 D14 0.09050 0.00038 0.00000 -0.02453 -0.02419 0.06631 D15 2.03390 -0.00051 0.00000 -0.03497 -0.03452 1.99939 D16 -2.61949 -0.00227 0.00000 -0.06795 -0.06808 -2.68758 D17 0.49356 0.00153 0.00000 0.11094 0.10940 0.60296 D18 2.57074 0.00282 0.00000 0.13041 0.12949 2.70024 D19 -1.69748 0.00246 0.00000 0.15040 0.14947 -1.54800 D20 2.62621 0.00146 0.00000 0.11340 0.11268 2.73889 D21 -1.57978 0.00276 0.00000 0.13287 0.13277 -1.44701 D22 0.43518 0.00239 0.00000 0.15286 0.15275 0.58793 D23 -1.64070 0.00045 0.00000 0.10187 0.10100 -1.53969 D24 0.43649 0.00174 0.00000 0.12134 0.12110 0.55759 D25 2.45146 0.00138 0.00000 0.14133 0.14108 2.59253 D26 1.18848 -0.00250 0.00000 -0.16055 -0.15789 1.03058 D27 3.10125 -0.00156 0.00000 -0.02915 -0.03030 3.07095 D28 -1.19535 0.00255 0.00000 0.06884 0.06792 -1.12743 D29 -0.95223 -0.00269 0.00000 -0.15628 -0.15372 -1.10595 D30 0.96054 -0.00175 0.00000 -0.02487 -0.02613 0.93441 D31 2.94713 0.00236 0.00000 0.07312 0.07209 3.01922 D32 -2.97652 -0.00202 0.00000 -0.15530 -0.15275 -3.12926 D33 -1.06375 -0.00108 0.00000 -0.02389 -0.02516 -1.08890 D34 0.92284 0.00303 0.00000 0.07410 0.07307 0.99591 D35 0.40660 -0.00163 0.00000 -0.09755 -0.09769 0.30890 D36 -1.38800 -0.00156 0.00000 -0.11595 -0.11564 -1.50364 D37 2.18208 -0.00361 0.00000 -0.13856 -0.13802 2.04406 D38 -1.83026 0.00626 0.00000 0.19956 0.19676 -1.63350 D39 2.65833 0.00633 0.00000 0.18117 0.17882 2.83714 D40 -0.05478 0.00428 0.00000 0.15856 0.15644 0.10166 D41 2.00516 -0.00074 0.00000 -0.00974 -0.00915 1.99602 D42 0.21057 -0.00068 0.00000 -0.02814 -0.02710 0.18347 D43 -2.50254 -0.00272 0.00000 -0.05074 -0.04947 -2.55201 Item Value Threshold Converged? Maximum Force 0.006325 0.000450 NO RMS Force 0.001986 0.000300 NO Maximum Displacement 0.308752 0.001800 NO RMS Displacement 0.075877 0.001200 NO Predicted change in Energy=-8.057681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.759749 0.651825 -0.175253 2 1 0 -4.844066 0.635136 0.025603 3 6 0 -3.061622 1.824843 0.102630 4 1 0 -3.618208 2.655339 0.571445 5 6 0 -1.685247 1.922633 0.002597 6 1 0 -1.190893 2.797057 0.451802 7 6 0 -3.112770 -0.532886 -0.500218 8 1 0 -3.684648 -1.472301 -0.512883 9 6 0 -1.981607 -0.748235 1.232914 10 1 0 -2.804059 -0.776799 1.958437 11 1 0 -1.650700 -1.710717 0.809399 12 6 0 -1.075364 0.289005 1.324823 13 1 0 -0.110917 0.162169 0.807397 14 1 0 -1.101860 1.016326 2.146215 15 1 0 -2.197242 -0.532917 -1.112935 16 1 0 -1.103228 1.401582 -0.768779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102890 0.000000 3 C 1.393045 2.144398 0.000000 4 H 2.142816 2.425261 1.104219 0.000000 5 C 2.439292 3.411205 1.383465 2.144012 0.000000 6 H 3.405032 4.266289 2.136995 2.434391 1.100358 7 C 1.388424 2.153636 2.434117 3.401280 2.884479 8 H 2.152102 2.464855 3.411477 4.268207 3.973525 9 C 2.665500 3.400734 3.010765 3.834100 2.955511 10 H 2.739880 3.145003 3.206073 3.790272 3.516246 11 H 3.316509 4.039177 3.871745 4.794805 3.722009 12 C 3.096416 4.001362 2.792450 3.554318 2.188374 13 H 3.810425 4.820540 3.459457 4.309601 2.495085 14 H 3.547738 4.318149 2.944589 3.390910 2.399339 15 H 2.173543 3.109067 2.789943 3.875727 2.745228 16 H 2.823387 3.900302 2.184905 3.113396 1.097844 6 7 8 9 10 6 H 0.000000 7 C 3.960868 0.000000 8 H 5.037544 1.099866 0.000000 9 C 3.715436 2.080781 2.544096 0.000000 10 H 4.200560 2.489936 2.714145 1.097099 0.000000 11 H 4.545253 2.289112 2.437666 1.102377 1.876893 12 C 2.658165 2.856099 3.645233 1.380431 2.127390 13 H 2.869744 3.347250 4.145622 2.123531 3.075641 14 H 2.459667 3.667072 4.464847 2.172959 2.479524 15 H 3.814429 1.101642 1.858731 2.365559 3.140228 16 H 1.856032 2.802240 3.871487 3.065948 3.882767 11 12 13 14 15 11 H 0.000000 12 C 2.143725 0.000000 13 H 2.424590 1.101806 0.000000 14 H 3.086270 1.097444 1.871894 0.000000 15 H 2.319761 2.806569 2.919516 3.771216 0.000000 16 H 3.532248 2.371028 2.237220 2.940342 2.248910 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 1.147757 -0.880724 -0.228313 2 1 0 1.704852 -1.525175 -0.928809 3 6 0 1.352244 0.495225 -0.302633 4 1 0 2.011727 0.874273 -1.103073 5 6 0 0.623242 1.405288 0.441893 6 1 0 0.680099 2.468933 0.165821 7 6 0 0.138223 -1.436204 0.546286 8 1 0 -0.114391 -2.499105 0.419272 9 6 0 -1.487724 -0.502968 -0.356497 10 1 0 -1.339347 -0.875301 -1.377760 11 1 0 -2.115868 -1.111538 0.314556 12 6 0 -1.412046 0.859641 -0.148744 13 1 0 -1.843076 1.250938 0.786711 14 1 0 -1.304361 1.571390 -0.977115 15 1 0 -0.137245 -1.001894 1.520508 16 1 0 0.287433 1.205928 1.467929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3399124 3.8287688 2.4191885 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 141.8682727191 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 -0.001257 0.006975 0.017692 Ang= -2.18 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) = 0.114503173761 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.000324692 -0.007493200 -0.002985266 2 1 0.000517263 -0.000742319 0.001320312 3 6 0.008003767 0.003468392 -0.000402166 4 1 0.000082026 -0.000454241 -0.000187969 5 6 -0.005680331 -0.001587744 0.002893554 6 1 0.001591827 -0.001307795 -0.000948008 7 6 -0.004185113 0.008657767 0.001275228 8 1 0.000339252 0.000246503 -0.000881676 9 6 0.004257702 -0.000736814 0.002975506 10 1 -0.003921467 -0.002986605 -0.001803056 11 1 -0.001292760 -0.001110272 0.002113442 12 6 0.002265616 0.000685736 -0.004755220 13 1 0.000704060 0.004199340 0.001853303 14 1 -0.001231520 0.000056425 -0.001190521 15 1 -0.000149093 0.000495869 0.000960298 16 1 -0.001625919 -0.001391042 -0.000237762 ------------------------------------------------------------------- Cartesian Forces: Max 0.008657767 RMS 0.002917505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007519071 RMS 0.001609246 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 --- -0.09940 -0.00098 0.00793 0.00873 0.00913 Eigenvalues --- 0.01405 0.01581 0.01729 0.02101 0.02447 Eigenvalues --- 0.02626 0.02914 0.03130 0.03687 0.03813 Eigenvalues --- 0.03868 0.04533 0.04946 0.05438 0.05619 Eigenvalues --- 0.06648 0.06936 0.07708 0.09503 0.10067 Eigenvalues --- 0.10265 0.14980 0.16004 0.27416 0.34677 Eigenvalues --- 0.37144 0.38154 0.38677 0.38845 0.39350 Eigenvalues --- 0.40604 0.41197 0.41888 0.42201 0.43354 Eigenvalues --- 0.48363 0.75549 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 0.68668 0.50809 -0.18179 -0.15516 -0.13575 D41 D7 R3 A20 D13 1 -0.12953 0.12775 -0.12472 -0.12351 -0.12107 RFO step: Lambda0=1.735939842D-05 Lambda=-7.14348398D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.08774821 RMS(Int)= 0.00579779 Iteration 2 RMS(Cart)= 0.00555070 RMS(Int)= 0.00163146 Iteration 3 RMS(Cart)= 0.00002858 RMS(Int)= 0.00163108 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00163108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08416 -0.00026 0.00000 -0.00022 -0.00022 2.08394 R2 2.63247 0.00205 0.00000 0.00977 0.00984 2.64231 R3 2.62374 -0.00752 0.00000 -0.03379 -0.03445 2.58929 R4 2.08667 -0.00046 0.00000 -0.00154 -0.00154 2.08513 R5 2.61437 -0.00634 0.00000 -0.00105 -0.00032 2.61405 R6 2.07938 -0.00071 0.00000 -0.00205 -0.00205 2.07732 R7 4.13543 -0.00332 0.00000 -0.11290 -0.11260 4.02283 R8 2.07463 -0.00003 0.00000 0.00056 0.00056 2.07519 R9 2.07845 -0.00038 0.00000 0.00041 0.00041 2.07886 R10 3.93211 0.00182 0.00000 0.02762 0.02734 3.95944 R11 2.08180 -0.00066 0.00000 -0.00056 -0.00056 2.08124 R12 2.07322 0.00183 0.00000 -0.00081 -0.00081 2.07241 R13 2.08319 -0.00023 0.00000 0.00219 0.00219 2.08538 R14 2.60864 0.00297 0.00000 -0.00778 -0.00795 2.60068 R15 2.08211 -0.00074 0.00000 -0.00411 -0.00411 2.07800 R16 2.07387 -0.00082 0.00000 0.00151 0.00151 2.07538 A1 2.05910 0.00115 0.00000 0.01059 0.01094 2.07004 A2 2.08042 0.00016 0.00000 0.01576 0.01640 2.09682 A3 2.13136 -0.00130 0.00000 -0.02772 -0.02888 2.10248 A4 2.05489 -0.00004 0.00000 -0.00221 -0.00252 2.05237 A5 2.14561 -0.00016 0.00000 -0.01349 -0.01318 2.13243 A6 2.07032 0.00022 0.00000 0.01312 0.01283 2.08315 A7 2.06419 0.00031 0.00000 0.02311 0.02264 2.08683 A8 1.75261 0.00138 0.00000 -0.02348 -0.02533 1.72728 A9 2.14681 -0.00032 0.00000 -0.00120 -0.00072 2.14609 A10 1.79401 -0.00136 0.00000 -0.00348 -0.00185 1.79215 A11 2.01067 0.00009 0.00000 -0.01306 -0.01320 1.99747 A12 1.49320 -0.00038 0.00000 0.00120 0.00130 1.49450 A13 2.08198 -0.00003 0.00000 0.02348 0.02393 2.10591 A14 1.71801 0.00191 0.00000 -0.00848 -0.01009 1.70792 A15 2.11467 -0.00037 0.00000 -0.00967 -0.00983 2.10484 A16 1.77609 -0.00107 0.00000 0.00848 0.01005 1.78614 A17 2.01051 0.00014 0.00000 -0.01790 -0.01800 1.99251 A18 1.58227 -0.00033 0.00000 0.00808 0.00761 1.58988 A19 1.71730 -0.00174 0.00000 -0.16271 -0.15450 1.56280 A20 1.50430 0.00242 0.00000 0.08725 0.08869 1.59298 A21 1.91195 -0.00325 0.00000 -0.02873 -0.02908 1.88287 A22 2.04470 -0.00242 0.00000 -0.06202 -0.06009 1.98461 A23 2.05746 0.00348 0.00000 0.14630 0.14133 2.19879 A24 2.07665 -0.00006 0.00000 -0.04386 -0.04454 2.03210 A25 1.91530 0.00046 0.00000 0.03597 0.03212 1.94741 A26 1.61695 -0.00127 0.00000 -0.03193 -0.03064 1.58631 A27 1.52153 -0.00077 0.00000 -0.03134 -0.03027 1.49126 A28 2.04529 0.00189 0.00000 0.04233 0.04212 2.08740 A29 2.13171 -0.00010 0.00000 -0.01201 -0.01089 2.12081 A30 2.03635 -0.00132 0.00000 -0.02275 -0.02363 2.01272 D1 0.06824 -0.00027 0.00000 -0.03763 -0.03793 0.03031 D2 3.03895 -0.00012 0.00000 -0.05393 -0.05510 2.98386 D3 -2.90396 -0.00036 0.00000 -0.02994 -0.02957 -2.93353 D4 0.06675 -0.00021 0.00000 -0.04624 -0.04674 0.02002 D5 -0.04162 0.00103 0.00000 0.07418 0.07390 0.03229 D6 -1.93758 0.00109 0.00000 0.06135 0.06005 -1.87753 D7 2.67140 0.00038 0.00000 0.05909 0.05929 2.73069 D8 2.92858 0.00121 0.00000 0.06585 0.06481 2.99339 D9 1.03262 0.00127 0.00000 0.05302 0.05096 1.08358 D10 -0.64158 0.00055 0.00000 0.05076 0.05020 -0.59138 D11 -2.90297 -0.00006 0.00000 -0.02844 -0.02710 -2.93007 D12 -0.96989 -0.00069 0.00000 -0.03851 -0.03709 -1.00698 D13 0.62633 -0.00031 0.00000 -0.05267 -0.05217 0.57416 D14 0.06631 0.00006 0.00000 -0.04632 -0.04603 0.02027 D15 1.99939 -0.00056 0.00000 -0.05640 -0.05602 1.94336 D16 -2.68758 -0.00018 0.00000 -0.07055 -0.07110 -2.75868 D17 0.60296 0.00028 0.00000 0.12147 0.12266 0.72562 D18 2.70024 0.00191 0.00000 0.16311 0.16348 2.86372 D19 -1.54800 0.00061 0.00000 0.14050 0.14144 -1.40656 D20 2.73889 0.00066 0.00000 0.13630 0.13694 2.87584 D21 -1.44701 0.00228 0.00000 0.17793 0.17776 -1.26925 D22 0.58793 0.00099 0.00000 0.15533 0.15572 0.74366 D23 -1.53969 0.00064 0.00000 0.12309 0.12365 -1.41604 D24 0.55759 0.00226 0.00000 0.16473 0.16447 0.72206 D25 2.59253 0.00097 0.00000 0.14213 0.14243 2.73496 D26 1.03058 0.00135 0.00000 0.11433 0.11814 1.14873 D27 3.07095 -0.00078 0.00000 0.06310 0.06232 3.13327 D28 -1.12743 -0.00036 0.00000 0.04497 0.04325 -1.08418 D29 -1.10595 0.00106 0.00000 0.08956 0.09296 -1.01299 D30 0.93441 -0.00107 0.00000 0.03833 0.03714 0.97155 D31 3.01922 -0.00065 0.00000 0.02020 0.01807 3.03729 D32 -3.12926 0.00111 0.00000 0.10508 0.10844 -3.02082 D33 -1.08890 -0.00101 0.00000 0.05385 0.05262 -1.03628 D34 0.99591 -0.00059 0.00000 0.03572 0.03355 1.02946 D35 0.30890 -0.00096 0.00000 -0.11089 -0.11141 0.19750 D36 -1.50364 -0.00061 0.00000 -0.11487 -0.11599 -1.61963 D37 2.04406 -0.00166 0.00000 -0.13128 -0.13302 1.91105 D38 -1.63350 0.00151 0.00000 0.03090 0.03443 -1.59907 D39 2.83714 0.00185 0.00000 0.02692 0.02984 2.86698 D40 0.10166 0.00081 0.00000 0.01051 0.01282 0.11448 D41 1.99602 0.00001 0.00000 -0.04030 -0.04023 1.95579 D42 0.18347 0.00036 0.00000 -0.04428 -0.04481 0.13866 D43 -2.55201 -0.00069 0.00000 -0.06069 -0.06184 -2.61385 Item Value Threshold Converged? Maximum Force 0.007519 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.296444 0.001800 NO RMS Displacement 0.087931 0.001200 NO Predicted change in Energy=-4.778299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.766481 0.654519 -0.121051 2 1 0 -4.833283 0.634358 0.157584 3 6 0 -3.034141 1.821448 0.117824 4 1 0 -3.557104 2.662414 0.604432 5 6 0 -1.659654 1.871788 -0.029688 6 1 0 -1.104099 2.738374 0.356038 7 6 0 -3.130575 -0.500838 -0.492803 8 1 0 -3.681063 -1.451749 -0.546768 9 6 0 -1.966665 -0.754506 1.230862 10 1 0 -2.881260 -0.916331 1.813975 11 1 0 -1.527511 -1.683044 0.827429 12 6 0 -1.122873 0.327790 1.334011 13 1 0 -0.113549 0.272797 0.901082 14 1 0 -1.258731 1.089370 2.113547 15 1 0 -2.227875 -0.466136 -1.122791 16 1 0 -1.117312 1.281807 -0.780489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102774 0.000000 3 C 1.398252 2.155846 0.000000 4 H 2.145183 2.437482 1.103405 0.000000 5 C 2.434916 3.411484 1.383297 2.151166 0.000000 6 H 3.414432 4.286383 2.150014 2.466719 1.099271 7 C 1.370191 2.147298 2.403160 3.375206 2.829741 8 H 2.150557 2.485069 3.402060 4.273988 3.924203 9 C 2.655628 3.361304 3.002316 3.820636 2.929277 10 H 2.644903 2.993102 3.224242 3.837601 3.558795 11 H 3.372951 4.092330 3.880069 4.801248 3.659090 12 C 3.035230 3.904498 2.713498 3.450832 2.128788 13 H 3.812399 4.791597 3.397304 4.201946 2.411129 14 H 3.386936 4.100030 2.769645 3.167715 2.316543 15 H 2.150967 3.104610 2.724378 3.812871 2.642658 16 H 2.801151 3.886851 2.184585 3.126766 1.098141 6 7 8 9 10 6 H 0.000000 7 C 3.914030 0.000000 8 H 5.001294 1.100083 0.000000 9 C 3.702641 2.095246 2.566179 0.000000 10 H 4.317494 2.357121 2.549405 1.096672 0.000000 11 H 4.466590 2.389652 2.565093 1.103538 1.842215 12 C 2.601481 2.838087 3.639838 1.376223 2.206836 13 H 2.712441 3.412312 4.218707 2.144329 3.147638 14 H 2.414947 3.581288 4.404799 2.163373 2.597148 15 H 3.703876 1.101343 1.847970 2.385597 3.042069 16 H 1.847554 2.704406 3.754967 2.985550 3.830740 11 12 13 14 15 11 H 0.000000 12 C 2.112772 0.000000 13 H 2.414545 1.099630 0.000000 14 H 3.067999 1.098244 1.856962 0.000000 15 H 2.403067 2.808420 3.018685 3.719237 0.000000 16 H 3.397647 2.319760 2.203026 2.903873 2.099006 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 1.139701 -0.865523 -0.255858 2 1 0 1.655518 -1.492868 -1.001834 3 6 0 1.322424 0.519868 -0.304974 4 1 0 1.956335 0.923427 -1.112934 5 6 0 0.575683 1.389360 0.469540 6 1 0 0.607929 2.467753 0.258767 7 6 0 0.182594 -1.411532 0.558540 8 1 0 -0.059815 -2.482931 0.499157 9 6 0 -1.492667 -0.523388 -0.332951 10 1 0 -1.301657 -1.100181 -1.245921 11 1 0 -2.169213 -1.028498 0.377643 12 6 0 -1.369912 0.840670 -0.197797 13 1 0 -1.826975 1.344167 0.666362 14 1 0 -1.160497 1.486528 -1.061019 15 1 0 -0.060522 -0.947339 1.527238 16 1 0 0.211968 1.133212 1.473539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780697 3.9205692 2.4833123 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 142.5456500013 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.005457 0.000360 -0.006354 Ang= 0.96 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) = 0.114296262729 A.U. after 14 cycles NFock= 13 Conv=0.58D-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 -0.005658866 0.009797908 0.002093579 2 1 0.000641126 0.000347876 0.000019504 3 6 0.004179325 0.004923879 0.000582636 4 1 0.000769638 0.000322702 -0.000900760 5 6 -0.007186006 0.001167476 -0.000606808 6 1 -0.000008022 0.000129045 -0.000380474 7 6 0.002317424 -0.012016454 -0.009750836 8 1 0.000051055 0.000231622 0.001079392 9 6 0.005154756 -0.009806021 -0.006580977 10 1 0.002829756 0.004783979 0.005983511 11 1 -0.002613041 -0.001990408 -0.001735592 12 6 -0.001193359 0.005048033 0.008437516 13 1 0.001369248 -0.001253261 0.001893638 14 1 -0.000219136 -0.000932767 0.002546993 15 1 0.001341723 -0.001233534 0.000659489 16 1 -0.001775623 0.000479923 -0.003340811 ------------------------------------------------------------------- Cartesian Forces: Max 0.012016454 RMS 0.004216699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013840601 RMS 0.002555702 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 --- -0.09868 -0.00812 0.00864 0.00894 0.01139 Eigenvalues --- 0.01398 0.01551 0.02036 0.02413 0.02581 Eigenvalues --- 0.02625 0.03107 0.03460 0.03781 0.03807 Eigenvalues --- 0.04361 0.04787 0.05013 0.05444 0.05591 Eigenvalues --- 0.06835 0.06914 0.07540 0.09534 0.10041 Eigenvalues --- 0.10220 0.14877 0.15908 0.27334 0.35480 Eigenvalues --- 0.37168 0.38131 0.38680 0.38845 0.39307 Eigenvalues --- 0.40593 0.41199 0.41885 0.42200 0.43538 Eigenvalues --- 0.48150 0.75260 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 0.68776 0.49817 -0.18751 -0.15577 -0.14324 D7 R3 D41 D13 D10 1 0.13322 -0.13225 -0.13029 -0.12656 0.12553 RFO step: Lambda0=2.439504287D-04 Lambda=-1.15296960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.07410527 RMS(Int)= 0.00454328 Iteration 2 RMS(Cart)= 0.00487736 RMS(Int)= 0.00130860 Iteration 3 RMS(Cart)= 0.00001943 RMS(Int)= 0.00130844 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08394 -0.00062 0.00000 -0.00457 -0.00457 2.07937 R2 2.64231 0.00160 0.00000 0.00581 0.00635 2.64866 R3 2.58929 0.01384 0.00000 0.07314 0.07368 2.66297 R4 2.08513 -0.00052 0.00000 -0.00236 -0.00236 2.08277 R5 2.61405 -0.00585 0.00000 -0.04557 -0.04556 2.56849 R6 2.07732 -0.00004 0.00000 -0.00028 -0.00028 2.07704 R7 4.02283 0.00830 0.00000 0.03697 0.03701 4.05984 R8 2.07519 0.00115 0.00000 0.00604 0.00604 2.08123 R9 2.07886 -0.00028 0.00000 -0.00326 -0.00326 2.07559 R10 3.95944 0.00473 0.00000 -0.04123 -0.04166 3.91778 R11 2.08124 0.00068 0.00000 -0.00130 -0.00130 2.07994 R12 2.07241 0.00012 0.00000 0.00769 0.00769 2.08010 R13 2.08538 0.00127 0.00000 -0.00342 -0.00342 2.08196 R14 2.60068 0.00459 0.00000 0.04057 0.04005 2.64073 R15 2.07800 0.00057 0.00000 -0.00154 -0.00154 2.07646 R16 2.07538 0.00119 0.00000 0.00378 0.00378 2.07916 A1 2.07004 -0.00122 0.00000 -0.01331 -0.01331 2.05673 A2 2.09682 -0.00042 0.00000 -0.02631 -0.02598 2.07084 A3 2.10248 0.00152 0.00000 0.03602 0.03540 2.13788 A4 2.05237 0.00110 0.00000 0.01127 0.01176 2.06413 A5 2.13243 -0.00090 0.00000 -0.01892 -0.02000 2.11244 A6 2.08315 -0.00022 0.00000 0.00818 0.00864 2.09178 A7 2.08683 -0.00112 0.00000 0.02183 0.02228 2.10911 A8 1.72728 0.00341 0.00000 -0.01314 -0.01533 1.71195 A9 2.14609 -0.00055 0.00000 -0.03038 -0.03071 2.11538 A10 1.79215 -0.00087 0.00000 0.01013 0.01142 1.80358 A11 1.99747 0.00067 0.00000 -0.00581 -0.00656 1.99091 A12 1.49450 0.00023 0.00000 0.04171 0.04228 1.53678 A13 2.10591 -0.00012 0.00000 -0.01892 -0.01883 2.08708 A14 1.70792 -0.00046 0.00000 0.01643 0.01465 1.72257 A15 2.10484 0.00080 0.00000 0.02169 0.02189 2.12673 A16 1.78614 0.00037 0.00000 0.01423 0.01598 1.80211 A17 1.99251 -0.00006 0.00000 -0.00390 -0.00388 1.98863 A18 1.58988 -0.00138 0.00000 -0.02726 -0.02749 1.56238 A19 1.56280 0.00431 0.00000 0.09351 0.09895 1.66175 A20 1.59298 -0.00341 0.00000 0.01455 0.01536 1.60835 A21 1.88287 0.00084 0.00000 0.01940 0.01576 1.89863 A22 1.98461 0.00137 0.00000 0.08582 0.08171 2.06632 A23 2.19879 -0.00686 0.00000 -0.18717 -0.18854 2.01025 A24 2.03210 0.00480 0.00000 0.05822 0.05637 2.08847 A25 1.94741 -0.00161 0.00000 0.00487 0.00109 1.94850 A26 1.58631 0.00178 0.00000 -0.02673 -0.02498 1.56133 A27 1.49126 0.00184 0.00000 0.08635 0.08894 1.58020 A28 2.08740 -0.00104 0.00000 0.01151 0.01148 2.09889 A29 2.12081 0.00001 0.00000 -0.03595 -0.03747 2.08334 A30 2.01272 0.00039 0.00000 0.00063 0.00026 2.01298 D1 0.03031 0.00002 0.00000 -0.03447 -0.03486 -0.00455 D2 2.98386 -0.00012 0.00000 -0.03021 -0.03133 2.95253 D3 -2.93353 0.00082 0.00000 -0.00876 -0.00850 -2.94203 D4 0.02002 0.00068 0.00000 -0.00449 -0.00497 0.01505 D5 0.03229 -0.00053 0.00000 0.03326 0.03275 0.06504 D6 -1.87753 -0.00063 0.00000 0.01156 0.01045 -1.86708 D7 2.73069 0.00111 0.00000 0.02935 0.02951 2.76020 D8 2.99339 -0.00142 0.00000 0.00860 0.00754 3.00094 D9 1.08358 -0.00152 0.00000 -0.01310 -0.01476 1.06883 D10 -0.59138 0.00022 0.00000 0.00469 0.00430 -0.58709 D11 -2.93007 -0.00058 0.00000 -0.02508 -0.02416 -2.95423 D12 -1.00698 0.00020 0.00000 -0.01331 -0.01222 -1.01920 D13 0.57416 0.00260 0.00000 0.02333 0.02336 0.59752 D14 0.02027 -0.00059 0.00000 -0.02049 -0.02031 -0.00004 D15 1.94336 0.00019 0.00000 -0.00872 -0.00837 1.93499 D16 -2.75868 0.00259 0.00000 0.02792 0.02721 -2.73148 D17 0.72562 0.00120 0.00000 0.14426 0.14436 0.86999 D18 2.86372 0.00046 0.00000 0.14554 0.14556 3.00927 D19 -1.40656 0.00067 0.00000 0.14655 0.14557 -1.26099 D20 2.87584 0.00097 0.00000 0.16631 0.16645 3.04228 D21 -1.26925 0.00023 0.00000 0.16759 0.16764 -1.10161 D22 0.74366 0.00044 0.00000 0.16860 0.16765 0.91131 D23 -1.41604 0.00169 0.00000 0.16938 0.16986 -1.24618 D24 0.72206 0.00095 0.00000 0.17066 0.17105 0.89311 D25 2.73496 0.00116 0.00000 0.17167 0.17107 2.90603 D26 1.14873 -0.00227 0.00000 -0.00435 -0.00421 1.14452 D27 3.13327 -0.00082 0.00000 0.08344 0.08410 -3.06582 D28 -1.08418 0.00319 0.00000 0.15508 0.15466 -0.92951 D29 -1.01299 -0.00210 0.00000 0.00559 0.00545 -1.00754 D30 0.97155 -0.00064 0.00000 0.09339 0.09376 1.06531 D31 3.03729 0.00336 0.00000 0.16503 0.16432 -3.08157 D32 -3.02082 -0.00174 0.00000 0.01469 0.01463 -3.00619 D33 -1.03628 -0.00029 0.00000 0.10248 0.10294 -0.93334 D34 1.02946 0.00372 0.00000 0.17412 0.17350 1.20296 D35 0.19750 0.00121 0.00000 -0.14192 -0.14354 0.05396 D36 -1.61963 0.00061 0.00000 -0.11751 -0.11866 -1.73830 D37 1.91105 0.00246 0.00000 -0.04647 -0.04922 1.86183 D38 -1.59907 -0.00179 0.00000 -0.18923 -0.18691 -1.78598 D39 2.86698 -0.00239 0.00000 -0.16482 -0.16203 2.70495 D40 0.11448 -0.00054 0.00000 -0.09377 -0.09259 0.02189 D41 1.95579 -0.00036 0.00000 -0.08895 -0.08937 1.86642 D42 0.13866 -0.00096 0.00000 -0.06454 -0.06450 0.07416 D43 -2.61385 0.00089 0.00000 0.00651 0.00495 -2.60890 Item Value Threshold Converged? Maximum Force 0.013841 0.000450 NO RMS Force 0.002556 0.000300 NO Maximum Displacement 0.291772 0.001800 NO RMS Displacement 0.075017 0.001200 NO Predicted change in Energy=-7.838174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.746908 0.688337 -0.117910 2 1 0 -4.801186 0.675588 0.196915 3 6 0 -3.010693 1.859617 0.107043 4 1 0 -3.520266 2.713042 0.583227 5 6 0 -1.660867 1.880022 -0.050895 6 1 0 -1.066464 2.739112 0.290742 7 6 0 -3.140595 -0.525573 -0.498178 8 1 0 -3.741577 -1.444266 -0.532996 9 6 0 -1.935633 -0.808609 1.164987 10 1 0 -2.769474 -0.943606 1.870763 11 1 0 -1.469984 -1.705671 0.726522 12 6 0 -1.167587 0.341525 1.365162 13 1 0 -0.123722 0.376571 1.023825 14 1 0 -1.413131 1.015918 2.199093 15 1 0 -2.246239 -0.552372 -1.139158 16 1 0 -1.167850 1.272423 -0.825945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100354 0.000000 3 C 1.401611 2.148457 0.000000 4 H 2.154620 2.437460 1.102157 0.000000 5 C 2.403367 3.372488 1.359188 2.133869 0.000000 6 H 3.399626 4.267913 2.141795 2.471309 1.099121 7 C 1.409183 2.164141 2.464204 3.435435 2.859466 8 H 2.172630 2.479783 3.443760 4.310237 3.951286 9 C 2.677198 3.369184 3.065033 3.905321 2.963545 10 H 2.751988 3.090536 3.320686 3.948736 3.590913 11 H 3.410091 4.128896 3.933041 4.873316 3.673963 12 C 2.995443 3.831376 2.698982 3.430832 2.148375 13 H 3.811591 4.759397 3.372612 4.146050 2.403789 14 H 3.304895 3.950122 2.764183 3.151392 2.422911 15 H 2.198707 3.133804 2.820478 3.905468 2.728281 16 H 2.737519 3.821464 2.147402 3.097581 1.101337 6 7 8 9 10 6 H 0.000000 7 C 3.947479 0.000000 8 H 5.033431 1.098356 0.000000 9 C 3.755807 2.073201 2.559032 0.000000 10 H 4.354208 2.434001 2.640777 1.100743 0.000000 11 H 4.484287 2.384001 2.610527 1.101726 1.891746 12 C 2.629264 2.848974 3.662987 1.397416 2.115002 13 H 2.647220 3.497410 4.339125 2.169700 3.075739 14 H 2.594491 3.554659 4.351837 2.161315 2.405661 15 H 3.777612 1.100657 1.843622 2.339064 3.080010 16 H 1.846198 2.689228 3.753703 2.980603 3.840341 11 12 13 14 15 11 H 0.000000 12 C 2.165713 0.000000 13 H 2.497307 1.098814 0.000000 14 H 3.094955 1.100245 1.858116 0.000000 15 H 2.326679 2.869522 3.169623 3.781207 0.000000 16 H 3.372015 2.380655 2.305298 3.045786 2.142639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809741 -1.152419 -0.283637 2 1 0 1.080697 -1.872591 -1.070221 3 6 0 1.444497 0.097182 -0.293363 4 1 0 2.186601 0.299512 -1.082725 5 6 0 1.010785 1.109649 0.503003 6 1 0 1.390784 2.132541 0.371252 7 6 0 -0.310505 -1.426135 0.526255 8 1 0 -0.851646 -2.373682 0.400927 9 6 0 -1.617986 -0.024098 -0.263015 10 1 0 -1.678025 -0.492088 -1.257507 11 1 0 -2.394490 -0.269312 0.479084 12 6 0 -1.004083 1.230880 -0.232608 13 1 0 -1.242402 1.944576 0.568164 14 1 0 -0.645445 1.678983 -1.171289 15 1 0 -0.434642 -0.968935 1.519736 16 1 0 0.593870 0.910634 1.502762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3510946 3.8680170 2.4567488 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 142.1160201551 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986342 -0.008933 -0.001586 0.164457 Ang= -18.96 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) = 0.114359298609 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.009695421 -0.015273506 -0.005356855 2 1 -0.000917132 -0.000343476 -0.001556120 3 6 -0.030161069 -0.011847246 0.002092400 4 1 -0.001313417 0.000161101 -0.000269328 5 6 0.029823729 -0.003710728 -0.002369110 6 1 0.000234199 -0.000325652 0.001216949 7 6 -0.004522755 0.023288718 0.012493209 8 1 -0.000683064 0.000554139 0.001747602 9 6 0.003680974 0.014235961 0.000610007 10 1 -0.001824974 -0.006189047 -0.003107712 11 1 -0.002884972 0.001129158 0.001127208 12 6 -0.000628335 -0.003556759 -0.003457553 13 1 0.000162617 -0.000576425 0.000093181 14 1 -0.000078033 0.000111074 -0.001415964 15 1 -0.001273094 0.002818741 -0.001518827 16 1 0.000689905 -0.000476052 -0.000329088 ------------------------------------------------------------------- Cartesian Forces: Max 0.030161069 RMS 0.008376099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027680523 RMS 0.004771590 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 --- -0.09954 -0.00782 0.00868 0.00899 0.01172 Eigenvalues --- 0.01533 0.01570 0.02134 0.02420 0.02619 Eigenvalues --- 0.02787 0.03127 0.03640 0.03809 0.03862 Eigenvalues --- 0.04456 0.04790 0.05420 0.05513 0.05929 Eigenvalues --- 0.06867 0.06984 0.07619 0.09571 0.10030 Eigenvalues --- 0.10241 0.14854 0.15915 0.28560 0.36655 Eigenvalues --- 0.37370 0.38131 0.38682 0.38845 0.39289 Eigenvalues --- 0.40587 0.41215 0.41889 0.42248 0.43959 Eigenvalues --- 0.48164 0.75193 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 -0.68952 -0.49451 0.18187 0.15683 0.14170 R3 D7 D10 D13 A20 1 0.13481 -0.13246 -0.12635 0.12506 0.12311 RFO step: Lambda0=1.667070595D-04 Lambda=-1.30766236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.08272833 RMS(Int)= 0.00425862 Iteration 2 RMS(Cart)= 0.00511693 RMS(Int)= 0.00153641 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00153638 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07937 0.00044 0.00000 0.00415 0.00415 2.08352 R2 2.64866 -0.00997 0.00000 -0.00903 -0.00750 2.64116 R3 2.66297 -0.02563 0.00000 -0.07247 -0.07144 2.59153 R4 2.08277 0.00062 0.00000 -0.00590 -0.00590 2.07688 R5 2.56849 0.02768 0.00000 0.15616 0.15664 2.72513 R6 2.07704 0.00025 0.00000 -0.00452 -0.00452 2.07252 R7 4.05984 -0.00595 0.00000 -0.04397 -0.04501 4.01483 R8 2.08123 0.00080 0.00000 -0.00176 -0.00176 2.07947 R9 2.07559 -0.00015 0.00000 0.00166 0.00166 2.07725 R10 3.91778 -0.00332 0.00000 0.05208 0.05209 3.96987 R11 2.07994 -0.00022 0.00000 0.00010 0.00010 2.08004 R12 2.08010 0.00015 0.00000 -0.00050 -0.00050 2.07961 R13 2.08196 -0.00259 0.00000 -0.00444 -0.00444 2.07752 R14 2.64073 -0.00803 0.00000 -0.04047 -0.04197 2.59877 R15 2.07646 0.00011 0.00000 0.00190 0.00190 2.07836 R16 2.07916 -0.00099 0.00000 0.00075 0.00075 2.07991 A1 2.05673 0.00180 0.00000 0.01032 0.01136 2.06808 A2 2.07084 0.00083 0.00000 0.01974 0.02062 2.09147 A3 2.13788 -0.00260 0.00000 -0.03051 -0.03229 2.10559 A4 2.06413 -0.00028 0.00000 0.03386 0.03512 2.09925 A5 2.11244 -0.00131 0.00000 -0.03433 -0.03660 2.07584 A6 2.09178 0.00161 0.00000 0.00144 0.00252 2.09430 A7 2.10911 0.00173 0.00000 -0.00898 -0.00762 2.10149 A8 1.71195 -0.00171 0.00000 0.01251 0.01029 1.72224 A9 2.11538 -0.00112 0.00000 -0.02341 -0.02521 2.09017 A10 1.80358 -0.00081 0.00000 -0.02708 -0.02681 1.77677 A11 1.99091 -0.00013 0.00000 0.02021 0.02023 2.01114 A12 1.53678 0.00122 0.00000 0.04643 0.04836 1.58514 A13 2.08708 -0.00334 0.00000 0.00519 0.00627 2.09335 A14 1.72257 0.00593 0.00000 0.01273 0.01352 1.73609 A15 2.12673 0.00051 0.00000 0.00912 0.00782 2.13455 A16 1.80211 -0.00214 0.00000 -0.02816 -0.02924 1.77287 A17 1.98863 0.00171 0.00000 -0.00040 -0.00095 1.98768 A18 1.56238 -0.00120 0.00000 -0.01893 -0.01854 1.54384 A19 1.66175 -0.00600 0.00000 -0.08007 -0.08103 1.58072 A20 1.60835 0.00156 0.00000 -0.07779 -0.07666 1.53169 A21 1.89863 0.00238 0.00000 0.07642 0.07238 1.97101 A22 2.06632 -0.00284 0.00000 -0.04018 -0.04613 2.02018 A23 2.01025 0.00660 0.00000 0.07932 0.07916 2.08941 A24 2.08847 -0.00308 0.00000 -0.00286 -0.00010 2.08837 A25 1.94850 -0.00410 0.00000 -0.09008 -0.09368 1.85482 A26 1.56133 -0.00046 0.00000 0.03941 0.04047 1.60180 A27 1.58020 0.00360 0.00000 0.06864 0.06954 1.64974 A28 2.09889 0.00124 0.00000 -0.00297 -0.00110 2.09779 A29 2.08334 -0.00061 0.00000 -0.00684 -0.00595 2.07739 A30 2.01298 -0.00009 0.00000 0.00540 0.00300 2.01598 D1 -0.00455 -0.00089 0.00000 -0.03655 -0.03652 -0.04107 D2 2.95253 -0.00055 0.00000 -0.03021 -0.02966 2.92287 D3 -2.94203 -0.00120 0.00000 -0.03655 -0.03736 -2.97939 D4 0.01505 -0.00086 0.00000 -0.03020 -0.03050 -0.01545 D5 0.06504 -0.00051 0.00000 -0.04376 -0.04354 0.02150 D6 -1.86708 -0.00060 0.00000 -0.02010 -0.01947 -1.88655 D7 2.76020 -0.00305 0.00000 -0.00746 -0.00756 2.75264 D8 3.00094 -0.00009 0.00000 -0.04488 -0.04383 2.95711 D9 1.06883 -0.00017 0.00000 -0.02122 -0.01976 1.04906 D10 -0.58709 -0.00262 0.00000 -0.00858 -0.00785 -0.59493 D11 -2.95423 0.00043 0.00000 -0.03294 -0.03327 -2.98750 D12 -1.01920 -0.00110 0.00000 -0.06086 -0.06179 -1.08099 D13 0.59752 -0.00091 0.00000 -0.00231 -0.00356 0.59396 D14 -0.00004 0.00057 0.00000 -0.02320 -0.02300 -0.02304 D15 1.93499 -0.00096 0.00000 -0.05111 -0.05153 1.88346 D16 -2.73148 -0.00077 0.00000 0.00743 0.00670 -2.72478 D17 0.86999 -0.00175 0.00000 0.12530 0.12288 0.99287 D18 3.00927 -0.00159 0.00000 0.11851 0.11681 3.12609 D19 -1.26099 -0.00171 0.00000 0.12373 0.12431 -1.13668 D20 3.04228 -0.00081 0.00000 0.11133 0.10966 -3.13124 D21 -1.10161 -0.00066 0.00000 0.10454 0.10359 -0.99802 D22 0.91131 -0.00078 0.00000 0.10977 0.11109 1.02240 D23 -1.24618 -0.00071 0.00000 0.14163 0.13966 -1.10652 D24 0.89311 -0.00055 0.00000 0.13484 0.13358 1.02669 D25 2.90603 -0.00067 0.00000 0.14006 0.14108 3.04712 D26 1.14452 0.00027 0.00000 0.12292 0.12155 1.26607 D27 -3.06582 -0.00295 0.00000 0.06526 0.06885 -2.99697 D28 -0.92951 -0.00502 0.00000 0.04885 0.05146 -0.87805 D29 -1.00754 0.00234 0.00000 0.12196 0.11964 -0.88790 D30 1.06531 -0.00088 0.00000 0.06430 0.06694 1.13224 D31 -3.08157 -0.00295 0.00000 0.04789 0.04955 -3.03203 D32 -3.00619 0.00109 0.00000 0.12996 0.12728 -2.87891 D33 -0.93334 -0.00213 0.00000 0.07231 0.07458 -0.85877 D34 1.20296 -0.00420 0.00000 0.05590 0.05719 1.26015 D35 0.05396 -0.00496 0.00000 -0.13600 -0.13454 -0.08058 D36 -1.73830 -0.00222 0.00000 -0.12280 -0.12182 -1.86012 D37 1.86183 -0.00349 0.00000 -0.11333 -0.11279 1.74903 D38 -1.78598 -0.00229 0.00000 -0.12216 -0.12206 -1.90804 D39 2.70495 0.00045 0.00000 -0.10896 -0.10934 2.59561 D40 0.02189 -0.00082 0.00000 -0.09950 -0.10031 -0.07842 D41 1.86642 -0.00293 0.00000 -0.18349 -0.18299 1.68342 D42 0.07416 -0.00019 0.00000 -0.17029 -0.17027 -0.09611 D43 -2.60890 -0.00146 0.00000 -0.16083 -0.16125 -2.77015 Item Value Threshold Converged? Maximum Force 0.027681 0.000450 NO RMS Force 0.004772 0.000300 NO Maximum Displacement 0.321223 0.001800 NO RMS Displacement 0.083668 0.001200 NO Predicted change in Energy=-9.131125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794042 0.681396 -0.106574 2 1 0 -4.844470 0.662536 0.227888 3 6 0 -3.048543 1.844979 0.102496 4 1 0 -3.517715 2.729883 0.554939 5 6 0 -1.618077 1.798313 -0.074088 6 1 0 -0.994267 2.650776 0.220842 7 6 0 -3.179591 -0.482691 -0.491329 8 1 0 -3.741174 -1.427620 -0.484717 9 6 0 -1.887786 -0.748503 1.143849 10 1 0 -2.738113 -1.027482 1.784296 11 1 0 -1.420187 -1.571950 0.585358 12 6 0 -1.154858 0.377771 1.436284 13 1 0 -0.082874 0.418530 1.193808 14 1 0 -1.478052 1.024732 2.265982 15 1 0 -2.298451 -0.492502 -1.150919 16 1 0 -1.183978 1.143891 -0.844921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102551 0.000000 3 C 1.397643 2.153891 0.000000 4 H 2.170312 2.478137 1.099036 0.000000 5 C 2.446095 3.433771 1.442079 2.207288 0.000000 6 H 3.438663 4.333268 2.209834 2.546698 1.096730 7 C 1.371380 2.144910 2.405795 3.395531 2.795602 8 H 2.143300 2.468567 3.396243 4.291346 3.883658 9 C 2.691093 3.401763 3.026206 3.886212 2.835909 10 H 2.758739 3.116939 3.343030 4.029502 3.562749 11 H 3.345374 4.104440 3.815771 4.786054 3.439869 12 C 3.072116 3.892885 2.741849 3.448521 2.124555 13 H 3.941175 4.864703 3.467119 4.189109 2.422439 14 H 3.333274 3.951934 2.796412 3.161556 2.468595 15 H 2.169213 3.117280 2.756358 3.844518 2.621127 16 H 2.751635 3.844714 2.205840 3.149810 1.100406 6 7 8 9 10 6 H 0.000000 7 C 3.886058 0.000000 8 H 4.967558 1.099232 0.000000 9 C 3.633926 2.100767 2.558999 0.000000 10 H 4.360616 2.381211 2.512899 1.100480 0.000000 11 H 4.259777 2.332647 2.559859 1.099376 1.863015 12 C 2.582565 2.925001 3.693063 1.375207 2.145354 13 H 2.600043 3.638893 4.428191 2.149923 3.080571 14 H 2.657192 3.573558 4.324592 2.138089 2.455882 15 H 3.669172 1.100710 1.843833 2.345239 3.015791 16 H 1.855409 2.598705 3.644403 2.834027 3.747396 11 12 13 14 15 11 H 0.000000 12 C 2.143802 0.000000 13 H 2.473990 1.099820 0.000000 14 H 3.093639 1.100642 1.861064 0.000000 15 H 2.225133 2.959527 3.352090 3.827567 0.000000 16 H 3.078520 2.406592 2.427961 3.127043 2.003364 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 1.375475 -0.441488 -0.301483 2 1 0 2.019684 -0.851169 -1.096955 3 6 0 1.107700 0.930263 -0.300693 4 1 0 1.564752 1.584513 -1.056300 5 6 0 0.062533 1.436658 0.554165 6 1 0 -0.266358 2.479573 0.470648 7 6 0 0.669446 -1.291918 0.510290 8 1 0 0.763021 -2.379302 0.379334 9 6 0 -1.267236 -0.943752 -0.225417 10 1 0 -1.029034 -1.497878 -1.145884 11 1 0 -1.646934 -1.547835 0.610968 12 6 0 -1.581048 0.393280 -0.296564 13 1 0 -2.280918 0.836448 0.426893 14 1 0 -1.515888 0.906152 -1.268227 15 1 0 0.312372 -0.992177 1.507395 16 1 0 -0.121916 0.963414 1.530337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4057045 3.8177263 2.4750115 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 142.1766248892 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946471 0.000124 0.001986 -0.322782 Ang= 37.66 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) = 0.116660758894 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791054 0.022499035 0.008205440 2 1 -0.000393638 0.000768343 -0.001672928 3 6 0.051229559 -0.006505277 -0.008152422 4 1 0.001797524 -0.001138235 -0.001098763 5 6 -0.051107174 -0.002879864 0.014112816 6 1 -0.002683754 -0.000093620 0.000830639 7 6 0.007836025 -0.016665196 -0.001935937 8 1 -0.000624500 -0.000649272 -0.000031044 9 6 -0.008770738 -0.014796254 -0.003940757 10 1 -0.000079253 -0.000614788 -0.000194600 11 1 0.002036106 -0.003076709 0.002605347 12 6 0.002202515 0.017567045 -0.005117677 13 1 -0.000366413 0.001625053 -0.001411726 14 1 0.001310973 0.001415830 -0.000970231 15 1 -0.001164609 0.001004117 -0.002530932 16 1 -0.000431569 0.001539794 0.001302776 ------------------------------------------------------------------- Cartesian Forces: Max 0.051229559 RMS 0.012232127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052933552 RMS 0.006724332 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 --- -0.09866 -0.01508 0.00886 0.00904 0.01191 Eigenvalues --- 0.01522 0.01561 0.02128 0.02420 0.02631 Eigenvalues --- 0.02810 0.03156 0.03670 0.03809 0.03907 Eigenvalues --- 0.04455 0.04964 0.05450 0.05546 0.05873 Eigenvalues --- 0.06966 0.07117 0.07645 0.09707 0.10015 Eigenvalues --- 0.10385 0.14814 0.16211 0.32023 0.37074 Eigenvalues --- 0.37995 0.38635 0.38754 0.38871 0.39320 Eigenvalues --- 0.40613 0.41268 0.41888 0.42533 0.45108 Eigenvalues --- 0.48794 0.74902 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 -0.68756 -0.49684 0.16861 0.15264 0.14092 R3 D7 D39 D10 D13 1 0.13559 -0.13436 -0.13117 -0.12771 0.12299 RFO step: Lambda0=2.761630935D-04 Lambda=-2.00511196D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.08054633 RMS(Int)= 0.00319900 Iteration 2 RMS(Cart)= 0.00396138 RMS(Int)= 0.00087530 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00087527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08352 -0.00015 0.00000 -0.00292 -0.00292 2.08060 R2 2.64116 -0.00471 0.00000 0.00810 0.00760 2.64876 R3 2.59153 0.01642 0.00000 0.03329 0.03306 2.62460 R4 2.07688 -0.00214 0.00000 0.00353 0.00353 2.08041 R5 2.72513 -0.05293 0.00000 -0.18653 -0.18681 2.53832 R6 2.07252 -0.00138 0.00000 0.00250 0.00250 2.07502 R7 4.01483 -0.00940 0.00000 -0.11390 -0.11389 3.90094 R8 2.07947 -0.00200 0.00000 0.00157 0.00157 2.08103 R9 2.07725 0.00088 0.00000 -0.00140 -0.00140 2.07585 R10 3.96987 -0.00213 0.00000 0.14111 0.14143 4.11130 R11 2.08004 0.00058 0.00000 0.00028 0.00028 2.08032 R12 2.07961 0.00010 0.00000 -0.00483 -0.00483 2.07478 R13 2.07752 0.00185 0.00000 -0.00299 -0.00299 2.07453 R14 2.59877 0.01522 0.00000 0.02475 0.02525 2.62401 R15 2.07836 0.00001 0.00000 -0.00256 -0.00256 2.07580 R16 2.07991 -0.00028 0.00000 -0.00177 -0.00177 2.07814 A1 2.06808 0.00016 0.00000 0.00661 0.00583 2.07391 A2 2.09147 0.00054 0.00000 0.01062 0.01012 2.10158 A3 2.10559 -0.00043 0.00000 -0.01331 -0.01237 2.09322 A4 2.09925 -0.00261 0.00000 -0.03127 -0.03187 2.06738 A5 2.07584 0.00736 0.00000 0.03476 0.03555 2.11139 A6 2.09430 -0.00457 0.00000 -0.00223 -0.00262 2.09168 A7 2.10149 -0.00292 0.00000 0.00600 0.00467 2.10616 A8 1.72224 0.00404 0.00000 -0.01629 -0.01834 1.70389 A9 2.09017 0.00138 0.00000 0.02549 0.02605 2.11622 A10 1.77677 -0.00126 0.00000 -0.03332 -0.03141 1.74536 A11 2.01114 0.00092 0.00000 -0.00978 -0.01038 2.00075 A12 1.58514 -0.00122 0.00000 -0.00035 -0.00040 1.58473 A13 2.09335 0.00410 0.00000 0.01126 0.01044 2.10379 A14 1.73609 -0.00440 0.00000 -0.03612 -0.03674 1.69935 A15 2.13455 -0.00415 0.00000 -0.02942 -0.02834 2.10621 A16 1.77287 0.00038 0.00000 -0.00163 -0.00022 1.77265 A17 1.98768 -0.00022 0.00000 0.01704 0.01688 2.00456 A18 1.54384 0.00454 0.00000 0.04211 0.04093 1.58477 A19 1.58072 0.00646 0.00000 -0.01410 -0.01206 1.56866 A20 1.53169 0.00298 0.00000 0.01524 0.01565 1.54734 A21 1.97101 -0.00964 0.00000 -0.05385 -0.05485 1.91617 A22 2.02018 -0.00081 0.00000 -0.02554 -0.02586 1.99433 A23 2.08941 -0.00206 0.00000 0.04479 0.04475 2.13416 A24 2.08837 0.00315 0.00000 0.00149 0.00050 2.08887 A25 1.85482 0.00471 0.00000 0.03111 0.02854 1.88336 A26 1.60180 0.00023 0.00000 -0.01378 -0.01252 1.58928 A27 1.64974 -0.00587 0.00000 -0.02721 -0.02648 1.62326 A28 2.09779 -0.00061 0.00000 0.00047 0.00000 2.09779 A29 2.07739 0.00134 0.00000 0.00239 0.00356 2.08095 A30 2.01598 -0.00050 0.00000 0.00061 0.00014 2.01612 D1 -0.04107 0.00107 0.00000 -0.00408 -0.00408 -0.04515 D2 2.92287 0.00180 0.00000 0.00378 0.00249 2.92536 D3 -2.97939 -0.00046 0.00000 -0.02721 -0.02619 -3.00558 D4 -0.01545 0.00027 0.00000 -0.01934 -0.01962 -0.03508 D5 0.02150 -0.00020 0.00000 -0.04961 -0.04984 -0.02834 D6 -1.88655 0.00073 0.00000 -0.02774 -0.02881 -1.91536 D7 2.75264 -0.00099 0.00000 -0.04874 -0.04881 2.70383 D8 2.95711 0.00130 0.00000 -0.02669 -0.02792 2.92918 D9 1.04906 0.00223 0.00000 -0.00482 -0.00689 1.04217 D10 -0.59493 0.00051 0.00000 -0.02582 -0.02689 -0.62183 D11 -2.98750 -0.00089 0.00000 0.00044 0.00203 -2.98547 D12 -1.08099 -0.00076 0.00000 -0.04887 -0.04661 -1.12759 D13 0.59396 0.00049 0.00000 -0.05347 -0.05290 0.54105 D14 -0.02304 0.00004 0.00000 0.00525 0.00572 -0.01732 D15 1.88346 0.00017 0.00000 -0.04407 -0.04291 1.84055 D16 -2.72478 0.00142 0.00000 -0.04866 -0.04921 -2.77399 D17 0.99287 0.00156 0.00000 0.11940 0.12051 1.11338 D18 3.12609 0.00203 0.00000 0.12174 0.12215 -3.03495 D19 -1.13668 0.00112 0.00000 0.11896 0.11965 -1.01702 D20 -3.13124 -0.00055 0.00000 0.10932 0.11013 -3.02111 D21 -0.99802 -0.00008 0.00000 0.11166 0.11176 -0.88626 D22 1.02240 -0.00099 0.00000 0.10888 0.10927 1.13167 D23 -1.10652 -0.00004 0.00000 0.09525 0.09601 -1.01051 D24 1.02669 0.00043 0.00000 0.09760 0.09764 1.12434 D25 3.04712 -0.00048 0.00000 0.09481 0.09515 -3.14092 D26 1.26607 0.00430 0.00000 0.13870 0.13879 1.40486 D27 -2.99697 0.00322 0.00000 0.11356 0.11315 -2.88382 D28 -0.87805 0.00607 0.00000 0.11096 0.10953 -0.76852 D29 -0.88790 0.00134 0.00000 0.13999 0.14030 -0.74760 D30 1.13224 0.00026 0.00000 0.11485 0.11466 1.24690 D31 -3.03203 0.00310 0.00000 0.11224 0.11104 -2.92098 D32 -2.87891 0.00057 0.00000 0.11372 0.11391 -2.76500 D33 -0.85877 -0.00051 0.00000 0.08858 0.08827 -0.77049 D34 1.26015 0.00234 0.00000 0.08597 0.08465 1.34480 D35 -0.08058 0.00507 0.00000 -0.10787 -0.10774 -0.18832 D36 -1.86012 0.00196 0.00000 -0.11152 -0.11110 -1.97122 D37 1.74903 0.00153 0.00000 -0.11997 -0.12009 1.62894 D38 -1.90804 0.00469 0.00000 -0.07820 -0.07758 -1.98562 D39 2.59561 0.00158 0.00000 -0.08185 -0.08095 2.51466 D40 -0.07842 0.00115 0.00000 -0.09029 -0.08994 -0.16836 D41 1.68342 0.00419 0.00000 -0.12337 -0.12363 1.55980 D42 -0.09611 0.00107 0.00000 -0.12703 -0.12699 -0.22311 D43 -2.77015 0.00065 0.00000 -0.13547 -0.13598 -2.90613 Item Value Threshold Converged? Maximum Force 0.052934 0.000450 NO RMS Force 0.006724 0.000300 NO Maximum Displacement 0.305998 0.001800 NO RMS Displacement 0.080839 0.001200 NO Predicted change in Energy=-1.296609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.777535 0.701688 -0.082947 2 1 0 -4.818688 0.732977 0.273761 3 6 0 -2.963356 1.826411 0.108825 4 1 0 -3.406055 2.721501 0.572318 5 6 0 -1.635020 1.758289 -0.078605 6 1 0 -0.984803 2.594326 0.211189 7 6 0 -3.217271 -0.494259 -0.512821 8 1 0 -3.796784 -1.426771 -0.477151 9 6 0 -1.841939 -0.771547 1.149960 10 1 0 -2.664006 -1.167038 1.760890 11 1 0 -1.316495 -1.530024 0.555171 12 6 0 -1.211306 0.430146 1.443823 13 1 0 -0.132577 0.544672 1.271039 14 1 0 -1.639979 1.087161 2.214485 15 1 0 -2.379214 -0.497343 -1.226640 16 1 0 -1.197148 1.071871 -0.820102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101008 0.000000 3 C 1.401665 2.159875 0.000000 4 H 2.155694 2.457417 1.100907 0.000000 5 C 2.388889 3.363208 1.343222 2.118501 0.000000 6 H 3.386435 4.262301 2.124816 2.451336 1.098053 7 C 1.388877 2.165493 2.415870 3.399159 2.786760 8 H 2.164741 2.504529 3.408982 4.296768 3.869969 9 C 2.727088 3.448528 3.015116 3.870596 2.819974 10 H 2.851634 3.234851 3.432152 4.133289 3.605564 11 H 3.382965 4.179202 3.765241 4.737302 3.363946 12 C 2.998382 3.804465 2.607960 3.290403 2.064288 13 H 3.891484 4.794753 3.317666 3.992800 2.356213 14 H 3.161633 3.741129 2.594537 2.913212 2.389288 15 H 2.168182 3.117038 2.743086 3.827743 2.638122 16 H 2.709028 3.798281 2.133478 3.088590 1.101235 6 7 8 9 10 6 H 0.000000 7 C 3.879106 0.000000 8 H 4.954822 1.098492 0.000000 9 C 3.597926 2.175607 2.626447 0.000000 10 H 4.401040 2.434850 2.521799 1.097927 0.000000 11 H 4.151940 2.413787 2.688528 1.097795 1.844263 12 C 2.500873 2.950742 3.717926 1.388568 2.182170 13 H 2.459807 3.711720 4.513221 2.160789 3.094841 14 H 2.591138 3.525186 4.268086 2.151463 2.517100 15 H 3.683769 1.100857 1.853395 2.451954 3.074887 16 H 1.851086 2.574506 3.622006 2.774002 3.718320 11 12 13 14 15 11 H 0.000000 12 C 2.154771 0.000000 13 H 2.493691 1.098466 0.000000 14 H 3.115706 1.099704 1.859206 0.000000 15 H 2.317467 3.058696 3.517325 3.859853 0.000000 16 H 2.945416 2.353161 2.405019 3.066765 2.006237 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 1.381986 -0.317384 -0.345584 2 1 0 2.034342 -0.621088 -1.178899 3 6 0 0.965155 1.018489 -0.265835 4 1 0 1.340066 1.730650 -1.017010 5 6 0 -0.016108 1.387498 0.573928 6 1 0 -0.439204 2.399843 0.530706 7 6 0 0.806476 -1.273479 0.481249 8 1 0 0.973618 -2.343567 0.297785 9 6 0 -1.246180 -1.029983 -0.197408 10 1 0 -1.028601 -1.656148 -1.072633 11 1 0 -1.577636 -1.589922 0.686764 12 6 0 -1.547427 0.320947 -0.308578 13 1 0 -2.283156 0.780212 0.365517 14 1 0 -1.415615 0.822501 -1.278329 15 1 0 0.512067 -1.021145 1.511558 16 1 0 -0.179291 0.862134 1.527911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4102227 3.9116685 2.5156066 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 142.7321506867 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999332 -0.009040 -0.007717 -0.034552 Ang= -4.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116015762465 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.002717717 -0.011730547 -0.003506650 2 1 0.000549868 -0.000432645 -0.000340766 3 6 -0.049925411 0.004856787 0.003843125 4 1 -0.002334120 0.001028062 0.000851301 5 6 0.048143493 0.001773109 -0.007866144 6 1 0.001778501 0.002470729 -0.000909659 7 6 -0.007617937 0.009078332 0.004563382 8 1 0.000024785 0.000802288 0.000274251 9 6 0.005028467 0.004149018 -0.002374896 10 1 -0.001708003 0.004024439 -0.000830894 11 1 0.002404832 -0.001583080 0.000829160 12 6 -0.005531492 -0.013114106 0.003294710 13 1 0.000774557 0.000530434 -0.001992759 14 1 0.001640346 -0.000866231 0.002876764 15 1 0.000904963 -0.001605947 0.002921466 16 1 0.003149434 0.000619358 -0.001632392 ------------------------------------------------------------------- Cartesian Forces: Max 0.049925411 RMS 0.010784591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050188732 RMS 0.005933994 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 --- -0.09874 -0.01281 0.00881 0.00913 0.01193 Eigenvalues --- 0.01544 0.01588 0.02254 0.02417 0.02634 Eigenvalues --- 0.02796 0.03261 0.03672 0.03813 0.03871 Eigenvalues --- 0.04438 0.05087 0.05428 0.05469 0.05949 Eigenvalues --- 0.06987 0.07106 0.07524 0.09778 0.10053 Eigenvalues --- 0.10478 0.14498 0.16284 0.34421 0.37157 Eigenvalues --- 0.38005 0.38675 0.38838 0.39162 0.39884 Eigenvalues --- 0.40660 0.41333 0.41887 0.42948 0.46627 Eigenvalues --- 0.51620 0.74383 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 D16 1 -0.69277 -0.49222 0.17461 0.15335 0.14245 R3 D7 D10 D39 D13 1 0.13799 -0.13250 -0.12761 -0.12746 0.12434 RFO step: Lambda0=2.378763697D-06 Lambda=-1.46350516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.07797821 RMS(Int)= 0.00379909 Iteration 2 RMS(Cart)= 0.00431038 RMS(Int)= 0.00149112 Iteration 3 RMS(Cart)= 0.00001257 RMS(Int)= 0.00149108 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08060 -0.00064 0.00000 0.00209 0.00209 2.08269 R2 2.64876 0.00196 0.00000 -0.01197 -0.01299 2.63577 R3 2.62460 -0.00855 0.00000 -0.01856 -0.01890 2.60569 R4 2.08041 0.00213 0.00000 -0.00249 -0.00249 2.07792 R5 2.53832 0.05019 0.00000 0.15490 0.15421 2.69253 R6 2.07502 0.00269 0.00000 0.00192 0.00192 2.07694 R7 3.90094 0.00779 0.00000 -0.05559 -0.05492 3.84602 R8 2.08103 0.00197 0.00000 0.00074 0.00074 2.08177 R9 2.07585 -0.00069 0.00000 -0.00014 -0.00014 2.07571 R10 4.11130 0.00071 0.00000 0.09725 0.09736 4.20867 R11 2.08032 -0.00120 0.00000 -0.00315 -0.00315 2.07716 R12 2.07478 -0.00063 0.00000 -0.00074 -0.00074 2.07404 R13 2.07453 0.00180 0.00000 0.00184 0.00184 2.07637 R14 2.62401 -0.00622 0.00000 -0.00650 -0.00559 2.61842 R15 2.07580 0.00113 0.00000 0.00385 0.00385 2.07965 R16 2.07814 0.00086 0.00000 0.00457 0.00457 2.08270 A1 2.07391 -0.00145 0.00000 -0.01243 -0.01318 2.06074 A2 2.10158 -0.00224 0.00000 -0.02214 -0.02261 2.07897 A3 2.09322 0.00354 0.00000 0.03794 0.03869 2.13191 A4 2.06738 0.00056 0.00000 0.01053 0.01007 2.07745 A5 2.11139 -0.00522 0.00000 -0.02006 -0.02023 2.09116 A6 2.09168 0.00437 0.00000 0.00540 0.00538 2.09706 A7 2.10616 0.00220 0.00000 -0.00873 -0.00995 2.09621 A8 1.70389 -0.00393 0.00000 0.00255 0.00113 1.70502 A9 2.11622 -0.00074 0.00000 -0.01887 -0.01832 2.09790 A10 1.74536 0.00421 0.00000 0.04836 0.05070 1.79606 A11 2.00075 -0.00148 0.00000 0.01016 0.00960 2.01035 A12 1.58473 -0.00017 0.00000 -0.00304 -0.00426 1.58048 A13 2.10379 -0.00286 0.00000 -0.01592 -0.01713 2.08666 A14 1.69935 0.00532 0.00000 0.06919 0.06605 1.76540 A15 2.10621 0.00257 0.00000 0.02675 0.02976 2.13598 A16 1.77265 -0.00032 0.00000 -0.01589 -0.01272 1.75993 A17 2.00456 0.00039 0.00000 0.00426 0.00211 2.00667 A18 1.58477 -0.00532 0.00000 -0.09547 -0.09628 1.48849 A19 1.56866 -0.00476 0.00000 -0.00437 -0.00683 1.56183 A20 1.54734 0.00158 0.00000 0.06649 0.06853 1.61587 A21 1.91617 0.00431 0.00000 -0.06574 -0.06964 1.84653 A22 1.99433 0.00141 0.00000 0.03426 0.03396 2.02828 A23 2.13416 -0.00061 0.00000 -0.04510 -0.04522 2.08894 A24 2.08887 -0.00120 0.00000 0.01775 0.01816 2.10703 A25 1.88336 0.00102 0.00000 0.06674 0.06225 1.94561 A26 1.58928 -0.00336 0.00000 -0.09961 -0.09805 1.49124 A27 1.62326 0.00314 0.00000 0.01803 0.01880 1.64205 A28 2.09779 0.00195 0.00000 0.02906 0.03014 2.12793 A29 2.08095 -0.00228 0.00000 0.00296 0.00248 2.08344 A30 2.01612 -0.00002 0.00000 -0.02948 -0.02981 1.98630 D1 -0.04515 0.00050 0.00000 0.01419 0.01427 -0.03087 D2 2.92536 -0.00093 0.00000 -0.01267 -0.01426 2.91110 D3 -3.00558 0.00166 0.00000 -0.00434 -0.00250 -3.00808 D4 -0.03508 0.00023 0.00000 -0.03121 -0.03103 -0.06610 D5 -0.02834 0.00037 0.00000 -0.04753 -0.04820 -0.07654 D6 -1.91536 -0.00183 0.00000 -0.06899 -0.07047 -1.98582 D7 2.70383 0.00072 0.00000 -0.00360 -0.00304 2.70079 D8 2.92918 -0.00071 0.00000 -0.02755 -0.03017 2.89901 D9 1.04217 -0.00292 0.00000 -0.04901 -0.05245 0.98972 D10 -0.62183 -0.00036 0.00000 0.01638 0.01498 -0.60685 D11 -2.98547 0.00126 0.00000 -0.00106 0.00102 -2.98445 D12 -1.12759 0.00445 0.00000 0.05612 0.05961 -1.06799 D13 0.54105 0.00165 0.00000 0.05044 0.05177 0.59283 D14 -0.01732 -0.00057 0.00000 -0.02785 -0.02742 -0.04474 D15 1.84055 0.00261 0.00000 0.02933 0.03117 1.87172 D16 -2.77399 -0.00018 0.00000 0.02365 0.02334 -2.75065 D17 1.11338 -0.00346 0.00000 0.09642 0.09858 1.21196 D18 -3.03495 -0.00246 0.00000 0.10350 0.10335 -2.93160 D19 -1.01702 -0.00256 0.00000 0.06809 0.06803 -0.94899 D20 -3.02111 -0.00116 0.00000 0.10128 0.10327 -2.91785 D21 -0.88626 -0.00016 0.00000 0.10837 0.10804 -0.77823 D22 1.13167 -0.00026 0.00000 0.07296 0.07272 1.20438 D23 -1.01051 -0.00229 0.00000 0.11579 0.11773 -0.89278 D24 1.12434 -0.00129 0.00000 0.12288 0.12250 1.24684 D25 -3.14092 -0.00139 0.00000 0.08747 0.08718 -3.05373 D26 1.40486 -0.00316 0.00000 0.09334 0.09286 1.49772 D27 -2.88382 -0.00165 0.00000 0.12687 0.12670 -2.75711 D28 -0.76852 -0.00148 0.00000 0.16053 0.15771 -0.61081 D29 -0.74760 -0.00179 0.00000 0.09201 0.09260 -0.65500 D30 1.24690 -0.00027 0.00000 0.12553 0.12644 1.37335 D31 -2.92098 -0.00011 0.00000 0.15920 0.15745 -2.76354 D32 -2.76500 -0.00090 0.00000 0.11174 0.11066 -2.65434 D33 -0.77049 0.00061 0.00000 0.14526 0.14451 -0.62599 D34 1.34480 0.00078 0.00000 0.17892 0.17551 1.52031 D35 -0.18832 -0.00528 0.00000 -0.16703 -0.16657 -0.35489 D36 -1.97122 -0.00268 0.00000 -0.10078 -0.09943 -2.07065 D37 1.62894 -0.00181 0.00000 -0.09934 -0.09866 1.53028 D38 -1.98562 -0.00198 0.00000 -0.09012 -0.09121 -2.07683 D39 2.51466 0.00063 0.00000 -0.02386 -0.02408 2.49059 D40 -0.16836 0.00150 0.00000 -0.02242 -0.02331 -0.19167 D41 1.55980 -0.00111 0.00000 -0.11844 -0.11938 1.44041 D42 -0.22311 0.00150 0.00000 -0.05218 -0.05225 -0.27535 D43 -2.90613 0.00237 0.00000 -0.05074 -0.05148 -2.95761 Item Value Threshold Converged? Maximum Force 0.050189 0.000450 NO RMS Force 0.005934 0.000300 NO Maximum Displacement 0.234219 0.001800 NO RMS Displacement 0.078092 0.001200 NO Predicted change in Energy=-9.114206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791657 0.737300 -0.092715 2 1 0 -4.841917 0.793259 0.236640 3 6 0 -2.987539 1.863203 0.083860 4 1 0 -3.430221 2.772779 0.514901 5 6 0 -1.574188 1.753906 -0.059744 6 1 0 -0.924891 2.595113 0.220866 7 6 0 -3.274095 -0.480496 -0.480524 8 1 0 -3.889847 -1.385324 -0.387483 9 6 0 -1.764178 -0.835386 1.117697 10 1 0 -2.547857 -1.277428 1.746206 11 1 0 -1.192551 -1.534217 0.491462 12 6 0 -1.251431 0.411908 1.435919 13 1 0 -0.185990 0.653962 1.304169 14 1 0 -1.755486 1.024423 2.201047 15 1 0 -2.426072 -0.565593 -1.174662 16 1 0 -1.144257 1.054652 -0.794445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102112 0.000000 3 C 1.394792 2.146355 0.000000 4 H 2.154764 2.447205 1.099587 0.000000 5 C 2.439620 3.418880 1.424826 2.193895 0.000000 6 H 3.430474 4.311615 2.192938 2.528775 1.099071 7 C 1.378873 2.143558 2.427668 3.405737 2.838889 8 H 2.145242 2.458087 3.404300 4.279647 3.914646 9 C 2.837095 3.591828 3.138123 4.019691 2.850771 10 H 2.997965 3.439367 3.580542 4.324217 3.660393 11 H 3.500914 4.335891 3.864012 4.853651 3.355775 12 C 2.982507 3.804640 2.635981 3.342022 2.035225 13 H 3.867695 4.778773 3.286350 3.954410 2.235448 14 H 3.080548 3.665840 2.589206 2.950351 2.382476 15 H 2.175538 3.110396 2.792521 3.873973 2.710872 16 H 2.757148 3.847616 2.196102 3.145152 1.101627 6 7 8 9 10 6 H 0.000000 7 C 3.933202 0.000000 8 H 5.000493 1.098417 0.000000 9 C 3.643767 2.227130 2.662042 0.000000 10 H 4.467355 2.474035 2.522936 1.097533 0.000000 11 H 4.146834 2.527432 2.840795 1.098768 1.864719 12 C 2.519796 2.925800 3.676422 1.385611 2.151942 13 H 2.342560 3.742795 4.554002 2.177982 3.082869 14 H 2.660465 3.429544 4.130722 2.152350 2.476540 15 H 3.767108 1.099188 1.853172 2.401209 3.008822 16 H 1.857955 2.644132 3.695587 2.759136 3.723385 11 12 13 14 15 11 H 0.000000 12 C 2.163993 0.000000 13 H 2.542004 1.100505 0.000000 14 H 3.128292 1.102119 1.845250 0.000000 15 H 2.288181 3.024966 3.556668 3.791207 0.000000 16 H 2.891043 2.323602 2.341583 3.057366 2.100668 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 1.337419 -0.553255 -0.307741 2 1 0 1.975707 -0.970608 -1.103390 3 6 0 1.193620 0.832490 -0.240824 4 1 0 1.740044 1.460932 -0.958858 5 6 0 0.173035 1.400205 0.575408 6 1 0 -0.042276 2.476547 0.519846 7 6 0 0.569089 -1.408289 0.453755 8 1 0 0.548129 -2.479362 0.211096 9 6 0 -1.484822 -0.800488 -0.156276 10 1 0 -1.423456 -1.486684 -1.010645 11 1 0 -1.931437 -1.207045 0.761623 12 6 0 -1.425858 0.567408 -0.369118 13 1 0 -2.030242 1.274419 0.219071 14 1 0 -1.137221 0.947987 -1.362353 15 1 0 0.242825 -1.156856 1.472847 16 1 0 -0.116965 0.912245 1.519536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788919 3.8010956 2.4406725 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 141.9703873177 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995731 0.003952 0.011853 0.091448 Ang= 10.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117275986682 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001554640 0.001968322 0.000812830 2 1 -0.000625732 0.000210769 0.000225267 3 6 0.037534442 -0.005172503 -0.005251534 4 1 0.001922169 0.000129871 -0.000922807 5 6 -0.041083796 0.000552879 0.003267370 6 1 -0.002457285 0.000130946 -0.000203142 7 6 0.005489390 -0.004964921 0.005834438 8 1 0.000241855 -0.000299362 -0.000939717 9 6 -0.005087616 0.008666619 -0.005677065 10 1 -0.002265426 0.000101586 -0.002957361 11 1 -0.000336704 0.000348650 0.001507622 12 6 0.002317270 0.002420678 0.001147734 13 1 0.003034512 -0.004760350 0.001104576 14 1 0.000767786 -0.002758428 0.003212140 15 1 0.000078304 0.000828154 0.000871519 16 1 -0.001083808 0.002597092 -0.002031869 ------------------------------------------------------------------- Cartesian Forces: Max 0.041083796 RMS 0.008535774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038220580 RMS 0.004682240 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 --- -0.09811 -0.01527 0.00904 0.01113 0.01516 Eigenvalues --- 0.01565 0.01714 0.02216 0.02399 0.02651 Eigenvalues --- 0.02920 0.03434 0.03774 0.03879 0.04235 Eigenvalues --- 0.04559 0.05013 0.05389 0.05543 0.05933 Eigenvalues --- 0.06988 0.07287 0.07537 0.09812 0.10084 Eigenvalues --- 0.10412 0.14184 0.16369 0.35474 0.37156 Eigenvalues --- 0.38062 0.38675 0.38837 0.39210 0.40162 Eigenvalues --- 0.40680 0.41365 0.41901 0.43219 0.47148 Eigenvalues --- 0.54484 0.74045 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 R3 1 -0.68843 -0.49280 0.17179 0.15355 0.14247 D16 D7 D10 D39 A20 1 0.14117 -0.13509 -0.12989 -0.12915 0.12591 RFO step: Lambda0=2.869442088D-05 Lambda=-1.78773469D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.06595525 RMS(Int)= 0.00225696 Iteration 2 RMS(Cart)= 0.00329350 RMS(Int)= 0.00079700 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00079700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08269 0.00067 0.00000 0.00124 0.00124 2.08393 R2 2.63577 -0.00078 0.00000 0.00933 0.00971 2.64549 R3 2.60569 -0.00082 0.00000 -0.02146 -0.02153 2.58416 R4 2.07792 -0.00103 0.00000 0.00342 0.00342 2.08134 R5 2.69253 -0.03822 0.00000 -0.08676 -0.08634 2.60619 R6 2.07694 -0.00140 0.00000 0.00226 0.00226 2.07920 R7 3.84602 0.00426 0.00000 0.18566 0.18512 4.03113 R8 2.08177 -0.00072 0.00000 0.00391 0.00391 2.08568 R9 2.07571 0.00003 0.00000 0.00006 0.00006 2.07577 R10 4.20867 -0.01053 0.00000 -0.10725 -0.10707 4.10159 R11 2.07716 -0.00055 0.00000 -0.00109 -0.00109 2.07608 R12 2.07404 -0.00012 0.00000 -0.00055 -0.00055 2.07349 R13 2.07637 -0.00126 0.00000 0.00072 0.00072 2.07709 R14 2.61842 -0.00433 0.00000 -0.02741 -0.02759 2.59083 R15 2.07965 0.00176 0.00000 0.00526 0.00526 2.08491 R16 2.08270 0.00035 0.00000 0.00106 0.00106 2.08376 A1 2.06074 0.00130 0.00000 0.01115 0.01210 2.07283 A2 2.07897 0.00147 0.00000 0.01384 0.01465 2.09362 A3 2.13191 -0.00270 0.00000 -0.02247 -0.02433 2.10758 A4 2.07745 0.00015 0.00000 -0.01102 -0.01043 2.06702 A5 2.09116 0.00356 0.00000 0.00874 0.00748 2.09863 A6 2.09706 -0.00350 0.00000 0.00210 0.00280 2.09986 A7 2.09621 -0.00172 0.00000 0.01089 0.01134 2.10755 A8 1.70502 0.00328 0.00000 -0.00222 -0.00306 1.70196 A9 2.09790 -0.00039 0.00000 0.00524 0.00493 2.10283 A10 1.79606 -0.00158 0.00000 -0.00032 0.00006 1.79612 A11 2.01035 0.00062 0.00000 -0.01482 -0.01488 1.99547 A12 1.58048 0.00187 0.00000 -0.00124 -0.00101 1.57947 A13 2.08666 0.00224 0.00000 0.01055 0.01146 2.09812 A14 1.76540 -0.00292 0.00000 0.03688 0.03607 1.80147 A15 2.13598 -0.00187 0.00000 -0.00713 -0.00745 2.12852 A16 1.75993 0.00076 0.00000 -0.02007 -0.02045 1.73948 A17 2.00667 -0.00012 0.00000 0.00079 0.00017 2.00684 A18 1.48849 0.00131 0.00000 -0.03376 -0.03300 1.45549 A19 1.56183 -0.00180 0.00000 -0.08781 -0.08705 1.47478 A20 1.61587 -0.00307 0.00000 -0.00684 -0.00666 1.60921 A21 1.84653 0.00429 0.00000 0.05406 0.05303 1.89956 A22 2.02828 -0.00030 0.00000 -0.00969 -0.01110 2.01718 A23 2.08894 0.00005 0.00000 0.03411 0.03442 2.12336 A24 2.10703 0.00036 0.00000 -0.01170 -0.01126 2.09577 A25 1.94561 -0.00691 0.00000 -0.09729 -0.09817 1.84745 A26 1.49124 0.00781 0.00000 0.05815 0.05811 1.54934 A27 1.64205 0.00251 0.00000 0.06597 0.06559 1.70764 A28 2.12793 -0.00274 0.00000 -0.01032 -0.00869 2.11924 A29 2.08344 0.00031 0.00000 -0.00266 -0.00134 2.08209 A30 1.98630 0.00136 0.00000 0.00604 0.00311 1.98941 D1 -0.03087 0.00013 0.00000 0.01142 0.01173 -0.01914 D2 2.91110 0.00090 0.00000 0.01066 0.01115 2.92225 D3 -3.00808 -0.00060 0.00000 -0.00781 -0.00760 -3.01568 D4 -0.06610 0.00017 0.00000 -0.00857 -0.00819 -0.07429 D5 -0.07654 0.00009 0.00000 -0.01579 -0.01552 -0.09206 D6 -1.98582 0.00020 0.00000 -0.02036 -0.02004 -2.00586 D7 2.70079 0.00089 0.00000 -0.00179 -0.00147 2.69932 D8 2.89901 0.00080 0.00000 0.00334 0.00376 2.90276 D9 0.98972 0.00092 0.00000 -0.00122 -0.00076 0.98896 D10 -0.60685 0.00160 0.00000 0.01734 0.01781 -0.58904 D11 -2.98445 -0.00203 0.00000 0.00569 0.00572 -2.97873 D12 -1.06799 -0.00237 0.00000 0.00766 0.00775 -1.06024 D13 0.59283 0.00170 0.00000 0.00586 0.00565 0.59848 D14 -0.04474 -0.00082 0.00000 0.00342 0.00361 -0.04113 D15 1.87172 -0.00116 0.00000 0.00539 0.00564 1.87736 D16 -2.75065 0.00291 0.00000 0.00359 0.00355 -2.74711 D17 1.21196 0.00038 0.00000 0.06079 0.05993 1.27189 D18 -2.93160 -0.00043 0.00000 0.05851 0.05680 -2.87481 D19 -0.94899 0.00113 0.00000 0.06340 0.06467 -0.88433 D20 -2.91785 -0.00077 0.00000 0.07156 0.07100 -2.84685 D21 -0.77823 -0.00157 0.00000 0.06928 0.06787 -0.71036 D22 1.20438 -0.00002 0.00000 0.07417 0.07574 1.28012 D23 -0.89278 0.00017 0.00000 0.05589 0.05537 -0.83741 D24 1.24684 -0.00064 0.00000 0.05361 0.05224 1.29908 D25 -3.05373 0.00092 0.00000 0.05850 0.06011 -2.99362 D26 1.49772 0.00206 0.00000 0.10357 0.10352 1.60124 D27 -2.75711 0.00164 0.00000 0.08976 0.09081 -2.66630 D28 -0.61081 0.00192 0.00000 0.08762 0.08938 -0.52143 D29 -0.65500 0.00042 0.00000 0.08619 0.08579 -0.56921 D30 1.37335 0.00000 0.00000 0.07238 0.07309 1.44644 D31 -2.76354 0.00027 0.00000 0.07024 0.07166 -2.69188 D32 -2.65434 0.00032 0.00000 0.09116 0.09014 -2.56419 D33 -0.62599 -0.00010 0.00000 0.07735 0.07744 -0.54855 D34 1.52031 0.00017 0.00000 0.07520 0.07601 1.59632 D35 -0.35489 0.00407 0.00000 -0.07600 -0.07512 -0.43001 D36 -2.07065 0.00019 0.00000 -0.07829 -0.07803 -2.14869 D37 1.53028 0.00254 0.00000 -0.06229 -0.06174 1.46854 D38 -2.07683 0.00358 0.00000 -0.01598 -0.01546 -2.09229 D39 2.49059 -0.00030 0.00000 -0.01826 -0.01837 2.47222 D40 -0.19167 0.00204 0.00000 -0.00226 -0.00208 -0.19374 D41 1.44041 0.00332 0.00000 -0.05300 -0.05264 1.38777 D42 -0.27535 -0.00056 0.00000 -0.05529 -0.05556 -0.33091 D43 -2.95761 0.00178 0.00000 -0.03928 -0.03926 -2.99687 Item Value Threshold Converged? Maximum Force 0.038221 0.000450 NO RMS Force 0.004682 0.000300 NO Maximum Displacement 0.254683 0.001800 NO RMS Displacement 0.066648 0.001200 NO Predicted change in Energy=-7.183119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.791885 0.744744 -0.073363 2 1 0 -4.841796 0.817739 0.255971 3 6 0 -2.968587 1.870685 0.045990 4 1 0 -3.404267 2.798539 0.448910 5 6 0 -1.603142 1.752174 -0.107420 6 1 0 -0.934941 2.592624 0.132867 7 6 0 -3.270173 -0.468645 -0.427633 8 1 0 -3.865154 -1.383636 -0.303617 9 6 0 -1.749938 -0.815097 1.082265 10 1 0 -2.554621 -1.328456 1.623457 11 1 0 -1.158267 -1.444655 0.402771 12 6 0 -1.258466 0.394276 1.501239 13 1 0 -0.182616 0.630737 1.438942 14 1 0 -1.795245 0.952024 2.286531 15 1 0 -2.421968 -0.557025 -1.120228 16 1 0 -1.181110 1.026033 -0.823488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102770 0.000000 3 C 1.399932 2.159097 0.000000 4 H 2.154319 2.455053 1.101397 0.000000 5 C 2.409704 3.390295 1.379137 2.156023 0.000000 6 H 3.408713 4.292888 2.159736 2.497971 1.100267 7 C 1.367481 2.142918 2.405772 3.385381 2.795276 8 H 2.142052 2.472452 3.393621 4.274260 3.871498 9 C 2.817468 3.592840 3.126083 4.024464 2.833334 10 H 2.950962 3.421599 3.590860 4.374192 3.659444 11 H 3.457762 4.325316 3.794210 4.801182 3.267710 12 C 3.003400 3.817102 2.687386 3.390035 2.133184 13 H 3.914957 4.810649 3.352524 4.007314 2.380494 14 H 3.098166 3.663697 2.690853 3.061931 2.531431 15 H 2.160371 3.104749 2.748206 3.832352 2.651161 16 H 2.730927 3.822204 2.159746 3.114997 1.103696 6 7 8 9 10 6 H 0.000000 7 C 3.890866 0.000000 8 H 4.958559 1.098449 0.000000 9 C 3.630171 2.170469 2.591919 0.000000 10 H 4.496676 2.336292 2.331128 1.097242 0.000000 11 H 4.052449 2.470286 2.798204 1.099150 1.858328 12 C 2.609568 2.917558 3.635010 1.371010 2.159343 13 H 2.474030 3.771704 4.544810 2.161979 3.082028 14 H 2.840768 3.400059 4.055699 2.138931 2.493373 15 H 3.701592 1.098614 1.852815 2.317154 2.853158 16 H 1.851870 2.599029 3.644292 2.710207 3.663017 11 12 13 14 15 11 H 0.000000 12 C 2.144374 0.000000 13 H 2.516505 1.103289 0.000000 14 H 3.114220 1.102678 1.849920 0.000000 15 H 2.168952 3.021721 3.602059 3.778362 0.000000 16 H 2.758356 2.410281 2.504363 3.170939 2.033189 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 1.271095 -0.673145 -0.328493 2 1 0 1.868322 -1.144697 -1.126654 3 6 0 1.271706 0.722727 -0.221956 4 1 0 1.885005 1.302388 -0.929721 5 6 0 0.349489 1.358356 0.582725 6 1 0 0.240469 2.452916 0.557438 7 6 0 0.418586 -1.431619 0.425131 8 1 0 0.261040 -2.491463 0.183264 9 6 0 -1.536469 -0.644833 -0.094164 10 1 0 -1.531186 -1.428656 -0.861975 11 1 0 -1.958666 -0.935794 0.878062 12 6 0 -1.408161 0.681070 -0.418485 13 1 0 -1.981552 1.460861 0.111040 14 1 0 -1.113904 0.959653 -1.444011 15 1 0 0.125549 -1.139393 1.442817 16 1 0 0.007446 0.888849 1.521190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4603093 3.7711163 2.4575232 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 142.2474561619 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998851 0.003900 -0.004720 0.047540 Ang= 5.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115137845504 A.U. after 14 cycles NFock= 13 Conv=0.41D-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 -0.006638243 0.000346175 -0.000496451 2 1 0.000898839 0.000391040 0.001149601 3 6 0.007349680 0.004939033 0.003731984 4 1 0.000441460 0.000145874 -0.000047212 5 6 -0.002970277 0.008429810 -0.006959269 6 1 -0.001276015 -0.001068354 0.001271594 7 6 -0.004577459 -0.009030820 -0.007098266 8 1 -0.000928415 -0.000504236 -0.002000862 9 6 0.003109741 -0.001068178 0.003658205 10 1 -0.001671114 0.000693177 0.000429013 11 1 0.001297283 -0.001835980 0.002092558 12 6 0.005431709 -0.003349700 0.009580075 13 1 -0.002734699 0.001197601 -0.005197095 14 1 0.000539962 0.000806576 -0.002042185 15 1 0.000271441 -0.000236584 -0.001688610 16 1 0.001456107 0.000144566 0.003616921 ------------------------------------------------------------------- Cartesian Forces: Max 0.009580075 RMS 0.003704766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009972089 RMS 0.002335060 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 --- -0.09781 -0.00244 0.00908 0.01117 0.01517 Eigenvalues --- 0.01565 0.01809 0.02235 0.02396 0.02656 Eigenvalues --- 0.03104 0.03423 0.03775 0.03900 0.04315 Eigenvalues --- 0.04809 0.05240 0.05348 0.05797 0.06035 Eigenvalues --- 0.06967 0.07336 0.08702 0.10089 0.10186 Eigenvalues --- 0.10639 0.14038 0.16315 0.36443 0.37140 Eigenvalues --- 0.38156 0.38676 0.38838 0.39226 0.40243 Eigenvalues --- 0.40671 0.41396 0.41971 0.43454 0.47117 Eigenvalues --- 0.54613 0.74733 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 R3 1 -0.64994 -0.53955 0.18488 0.15738 0.14859 D16 D10 D7 A20 D13 1 0.13949 -0.13317 -0.13187 0.12846 0.12024 RFO step: Lambda0=6.223070514D-04 Lambda=-4.25532271D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08709979 RMS(Int)= 0.00416218 Iteration 2 RMS(Cart)= 0.00519652 RMS(Int)= 0.00152613 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00152613 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08393 -0.00049 0.00000 -0.00076 -0.00076 2.08318 R2 2.64549 0.00997 0.00000 -0.00259 -0.00139 2.64410 R3 2.58416 0.00914 0.00000 0.01044 0.01017 2.59433 R4 2.08134 -0.00007 0.00000 -0.00012 -0.00012 2.08122 R5 2.60619 -0.00278 0.00000 -0.00072 0.00077 2.60696 R6 2.07920 -0.00131 0.00000 -0.00131 -0.00131 2.07789 R7 4.03113 0.00332 0.00000 0.00270 0.00218 4.03331 R8 2.08568 -0.00188 0.00000 -0.00207 -0.00207 2.08362 R9 2.07577 0.00070 0.00000 0.00060 0.00060 2.07637 R10 4.10159 0.00934 0.00000 -0.03495 -0.03537 4.06622 R11 2.07608 0.00129 0.00000 0.00189 0.00189 2.07797 R12 2.07349 0.00111 0.00000 0.00120 0.00120 2.07469 R13 2.07709 0.00046 0.00000 0.00090 0.00090 2.07800 R14 2.59083 0.00409 0.00000 0.01034 0.00937 2.60020 R15 2.08491 -0.00212 0.00000 -0.00302 -0.00302 2.08189 R16 2.08376 -0.00131 0.00000 -0.00218 -0.00218 2.08158 A1 2.07283 -0.00222 0.00000 -0.00333 -0.00268 2.07015 A2 2.09362 -0.00075 0.00000 -0.00284 -0.00208 2.09154 A3 2.10758 0.00290 0.00000 0.00386 0.00219 2.10977 A4 2.06702 -0.00029 0.00000 0.00078 0.00056 2.06758 A5 2.09863 0.00166 0.00000 0.00371 0.00372 2.10235 A6 2.09986 -0.00131 0.00000 -0.00282 -0.00281 2.09706 A7 2.10755 0.00057 0.00000 -0.00141 -0.00117 2.10638 A8 1.70196 -0.00243 0.00000 0.01730 0.01433 1.71629 A9 2.10283 0.00094 0.00000 0.00558 0.00598 2.10881 A10 1.79612 0.00044 0.00000 -0.01670 -0.01454 1.78158 A11 1.99547 -0.00023 0.00000 0.00090 0.00054 1.99601 A12 1.57947 -0.00098 0.00000 -0.01377 -0.01375 1.56572 A13 2.09812 0.00079 0.00000 -0.00140 -0.00042 2.09771 A14 1.80147 -0.00574 0.00000 -0.02334 -0.02635 1.77512 A15 2.12852 -0.00027 0.00000 -0.00237 -0.00284 2.12568 A16 1.73948 0.00350 0.00000 0.00694 0.00874 1.74821 A17 2.00684 -0.00053 0.00000 -0.00493 -0.00550 2.00134 A18 1.45549 0.00259 0.00000 0.04503 0.04543 1.50092 A19 1.47478 0.00027 0.00000 0.04388 0.04776 1.52254 A20 1.60921 0.00029 0.00000 -0.02502 -0.02328 1.58593 A21 1.89956 0.00030 0.00000 0.02056 0.01389 1.91345 A22 2.01718 0.00011 0.00000 -0.00070 -0.00078 2.01640 A23 2.12336 -0.00075 0.00000 -0.00724 -0.00865 2.11471 A24 2.09577 0.00035 0.00000 -0.00490 -0.00380 2.09198 A25 1.84745 0.00420 0.00000 0.04387 0.03732 1.88476 A26 1.54934 -0.00318 0.00000 0.00655 0.01041 1.55976 A27 1.70764 -0.00334 0.00000 -0.06144 -0.05972 1.64792 A28 2.11924 0.00071 0.00000 -0.00812 -0.00846 2.11079 A29 2.08209 -0.00043 0.00000 0.00204 0.00364 2.08574 A30 1.98941 0.00063 0.00000 0.00973 0.00914 1.99855 D1 -0.01914 -0.00048 0.00000 0.00251 0.00265 -0.01649 D2 2.92225 -0.00033 0.00000 0.01156 0.01078 2.93303 D3 -3.01568 0.00013 0.00000 0.02085 0.02180 -2.99388 D4 -0.07429 0.00029 0.00000 0.02989 0.02993 -0.04437 D5 -0.09206 0.00069 0.00000 0.04650 0.04625 -0.04581 D6 -2.00586 0.00001 0.00000 0.05489 0.05394 -1.95192 D7 2.69932 0.00055 0.00000 0.01590 0.01658 2.71590 D8 2.90276 -0.00004 0.00000 0.02792 0.02683 2.92959 D9 0.98896 -0.00073 0.00000 0.03631 0.03452 1.02348 D10 -0.58904 -0.00018 0.00000 -0.00268 -0.00284 -0.59189 D11 -2.97873 0.00109 0.00000 0.00767 0.00911 -2.96962 D12 -1.06024 0.00017 0.00000 -0.00138 0.00074 -1.05950 D13 0.59848 -0.00227 0.00000 -0.00611 -0.00563 0.59285 D14 -0.04113 0.00137 0.00000 0.01732 0.01778 -0.02335 D15 1.87736 0.00045 0.00000 0.00827 0.00941 1.88677 D16 -2.74711 -0.00199 0.00000 0.00355 0.00304 -2.74406 D17 1.27189 -0.00087 0.00000 -0.15042 -0.15071 1.12118 D18 -2.87481 -0.00050 0.00000 -0.15005 -0.14953 -3.02434 D19 -0.88433 -0.00044 0.00000 -0.14162 -0.14100 -1.02533 D20 -2.84685 -0.00101 0.00000 -0.15085 -0.15140 -2.99825 D21 -0.71036 -0.00064 0.00000 -0.15048 -0.15022 -0.86058 D22 1.28012 -0.00058 0.00000 -0.14206 -0.14170 1.13843 D23 -0.83741 -0.00145 0.00000 -0.15542 -0.15575 -0.99316 D24 1.29908 -0.00108 0.00000 -0.15505 -0.15457 1.14452 D25 -2.99362 -0.00102 0.00000 -0.14663 -0.14604 -3.13967 D26 1.60124 -0.00031 0.00000 -0.16298 -0.16142 1.43982 D27 -2.66630 -0.00022 0.00000 -0.16162 -0.16087 -2.82717 D28 -0.52143 0.00036 0.00000 -0.17227 -0.17150 -0.69294 D29 -0.56921 -0.00047 0.00000 -0.15567 -0.15482 -0.72403 D30 1.44644 -0.00038 0.00000 -0.15431 -0.15426 1.29217 D31 -2.69188 0.00020 0.00000 -0.16496 -0.16490 -2.85678 D32 -2.56419 -0.00010 0.00000 -0.15638 -0.15584 -2.72003 D33 -0.54855 -0.00001 0.00000 -0.15502 -0.15529 -0.70383 D34 1.59632 0.00057 0.00000 -0.16567 -0.16592 1.43040 D35 -0.43001 0.00114 0.00000 0.17918 0.18135 -0.24865 D36 -2.14869 0.00201 0.00000 0.14523 0.14712 -2.00156 D37 1.46854 -0.00035 0.00000 0.13378 0.13409 1.60263 D38 -2.09229 0.00090 0.00000 0.11425 0.11631 -1.97598 D39 2.47222 0.00178 0.00000 0.08030 0.08208 2.55430 D40 -0.19374 -0.00058 0.00000 0.06885 0.06905 -0.12469 D41 1.38777 0.00188 0.00000 0.15930 0.15961 1.54737 D42 -0.33091 0.00275 0.00000 0.12535 0.12538 -0.20553 D43 -2.99687 0.00039 0.00000 0.11390 0.11234 -2.88453 Item Value Threshold Converged? Maximum Force 0.009972 0.000450 NO RMS Force 0.002335 0.000300 NO Maximum Displacement 0.288842 0.001800 NO RMS Displacement 0.086668 0.001200 NO Predicted change in Energy=-3.015360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785716 0.720673 -0.095161 2 1 0 -4.839284 0.759839 0.226830 3 6 0 -2.992493 1.861746 0.067618 4 1 0 -3.453727 2.764658 0.497670 5 6 0 -1.623612 1.789755 -0.087691 6 1 0 -0.981576 2.636807 0.194001 7 6 0 -3.227819 -0.478808 -0.462236 8 1 0 -3.815130 -1.404991 -0.394862 9 6 0 -1.815596 -0.808159 1.127479 10 1 0 -2.652448 -1.204992 1.717005 11 1 0 -1.274568 -1.545300 0.516664 12 6 0 -1.210040 0.381326 1.461722 13 1 0 -0.131655 0.534104 1.296004 14 1 0 -1.642397 1.004507 2.260518 15 1 0 -2.362272 -0.532391 -1.138330 16 1 0 -1.173847 1.103285 -0.824036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102369 0.000000 3 C 1.399195 2.156429 0.000000 4 H 2.153959 2.452024 1.101332 0.000000 5 C 2.411988 3.391194 1.379543 2.154625 0.000000 6 H 3.408575 4.290221 2.158814 2.494012 1.099571 7 C 1.372862 2.146132 2.411289 3.390063 2.803594 8 H 2.146890 2.474244 3.400322 4.279392 3.886323 9 C 2.777328 3.523135 3.104317 3.980597 2.874483 10 H 2.876879 3.295972 3.498712 4.229296 3.644714 11 H 3.437271 4.254982 3.841988 4.829579 3.407296 12 C 3.028721 3.852226 2.704128 3.412302 2.134337 13 H 3.914373 4.832791 3.384666 4.080304 2.391068 14 H 3.197436 3.796819 2.714116 3.080046 2.476096 15 H 2.164386 3.109520 2.753794 3.839050 2.653643 16 H 2.738524 3.828539 2.162819 3.115272 1.102603 6 7 8 9 10 6 H 0.000000 7 C 3.896576 0.000000 8 H 4.971108 1.098767 0.000000 9 C 3.665345 2.151753 2.582996 0.000000 10 H 4.457664 2.368014 2.419052 1.097879 0.000000 11 H 4.204755 2.431222 2.702781 1.099629 1.858812 12 C 2.597404 2.917684 3.663922 1.375969 2.159193 13 H 2.521535 3.701842 4.493006 2.160029 3.091293 14 H 2.715065 3.482409 4.192551 2.144651 2.489476 15 H 3.704759 1.099612 1.850669 2.347083 2.947802 16 H 1.850691 2.617769 3.667699 2.806042 3.737819 11 12 13 14 15 11 H 0.000000 12 C 2.146901 0.000000 13 H 2.497507 1.101689 0.000000 14 H 3.110922 1.101527 1.853081 0.000000 15 H 2.224431 2.987104 3.469733 3.799005 0.000000 16 H 2.970290 2.397337 2.429959 3.121501 2.046111 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 1.254601 -0.700794 -0.316403 2 1 0 1.829087 -1.203369 -1.111765 3 6 0 1.276966 0.696864 -0.254757 4 1 0 1.881209 1.245289 -0.994387 5 6 0 0.390852 1.375303 0.556207 6 1 0 0.293401 2.468529 0.489744 7 6 0 0.389470 -1.426779 0.464139 8 1 0 0.236230 -2.497405 0.270320 9 6 0 -1.517897 -0.650961 -0.160440 10 1 0 -1.462269 -1.344667 -1.009566 11 1 0 -1.995610 -1.049214 0.746405 12 6 0 -1.425622 0.709429 -0.345141 13 1 0 -1.985916 1.407523 0.297086 14 1 0 -1.175969 1.105835 -1.342084 15 1 0 0.105759 -1.098054 1.474383 16 1 0 0.063855 0.947158 1.518234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4249053 3.7912254 2.4475009 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 142.1509429138 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000105 -0.002853 0.005755 Ang= -0.74 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) = 0.112787673274 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.003961733 -0.001549763 -0.000124082 2 1 0.000423312 0.000305460 0.000431806 3 6 0.005767349 0.003313871 0.002470200 4 1 0.000252464 0.000191715 -0.000014401 5 6 -0.001889906 0.005849736 -0.004589060 6 1 -0.000983661 -0.000561306 0.000886625 7 6 -0.003868293 -0.005196291 -0.005442040 8 1 -0.000502698 -0.000208738 -0.000920850 9 6 0.003808810 0.000783443 0.002709631 10 1 -0.001200583 0.000814327 0.000017293 11 1 0.000409069 -0.001204184 0.001287253 12 6 0.002155370 -0.003872785 0.006312350 13 1 -0.001921692 0.000864380 -0.003442982 14 1 0.000350344 0.000529462 -0.001439797 15 1 0.000348923 0.000065632 -0.000580019 16 1 0.000812924 -0.000124961 0.002438072 ------------------------------------------------------------------- Cartesian Forces: Max 0.006312350 RMS 0.002565184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007138358 RMS 0.001472099 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10043 0.00173 0.00863 0.00955 0.01374 Eigenvalues --- 0.01547 0.01804 0.02174 0.02402 0.02637 Eigenvalues --- 0.03208 0.03444 0.03769 0.03908 0.04311 Eigenvalues --- 0.04789 0.05314 0.05399 0.05851 0.06258 Eigenvalues --- 0.06932 0.07418 0.08943 0.10101 0.10268 Eigenvalues --- 0.10799 0.14636 0.16517 0.36636 0.37182 Eigenvalues --- 0.38202 0.38678 0.38840 0.39285 0.40320 Eigenvalues --- 0.40715 0.41407 0.41987 0.43547 0.47550 Eigenvalues --- 0.55916 0.75941 Eigenvectors required to have negative eigenvalues: R10 R7 D43 R14 R3 1 -0.61615 -0.58244 0.16484 0.15961 0.14408 D39 D16 D10 D7 R5 1 -0.13886 0.13633 -0.13426 -0.13128 0.12278 RFO step: Lambda0=3.575482025D-04 Lambda=-1.75680333D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05392238 RMS(Int)= 0.00173834 Iteration 2 RMS(Cart)= 0.00200661 RMS(Int)= 0.00057589 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00057589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08318 -0.00027 0.00000 -0.00078 -0.00078 2.08239 R2 2.64410 0.00714 0.00000 0.00343 0.00381 2.64790 R3 2.59433 0.00447 0.00000 0.01682 0.01639 2.61073 R4 2.08122 0.00005 0.00000 0.00085 0.00085 2.08207 R5 2.60696 -0.00224 0.00000 -0.00284 -0.00203 2.60493 R6 2.07789 -0.00078 0.00000 -0.00264 -0.00264 2.07525 R7 4.03331 0.00217 0.00000 -0.01184 -0.01205 4.02126 R8 2.08362 -0.00122 0.00000 -0.00416 -0.00416 2.07946 R9 2.07637 0.00039 0.00000 0.00041 0.00041 2.07677 R10 4.06622 0.00602 0.00000 -0.06327 -0.06337 4.00285 R11 2.07797 0.00063 0.00000 0.00204 0.00204 2.08000 R12 2.07469 0.00063 0.00000 0.00316 0.00316 2.07785 R13 2.07800 0.00029 0.00000 0.00195 0.00195 2.07995 R14 2.60020 0.00083 0.00000 0.00484 0.00456 2.60476 R15 2.08189 -0.00124 0.00000 -0.00350 -0.00350 2.07839 R16 2.08158 -0.00088 0.00000 -0.00442 -0.00442 2.07717 A1 2.07015 -0.00125 0.00000 -0.00720 -0.00686 2.06330 A2 2.09154 -0.00033 0.00000 -0.00291 -0.00252 2.08902 A3 2.10977 0.00155 0.00000 0.01041 0.00964 2.11941 A4 2.06758 -0.00030 0.00000 0.00059 0.00021 2.06779 A5 2.10235 0.00132 0.00000 0.01181 0.01219 2.11455 A6 2.09706 -0.00099 0.00000 -0.00821 -0.00854 2.08851 A7 2.10638 0.00027 0.00000 -0.00610 -0.00631 2.10007 A8 1.71629 -0.00188 0.00000 -0.00769 -0.00884 1.70745 A9 2.10881 0.00060 0.00000 0.00005 0.00021 2.10902 A10 1.78158 0.00053 0.00000 0.00423 0.00498 1.78657 A11 1.99601 -0.00002 0.00000 0.01562 0.01553 2.01154 A12 1.56572 -0.00065 0.00000 -0.01973 -0.01967 1.54605 A13 2.09771 0.00065 0.00000 -0.00638 -0.00583 2.09187 A14 1.77512 -0.00374 0.00000 -0.02680 -0.02749 1.74763 A15 2.12568 -0.00026 0.00000 -0.00803 -0.00823 2.11745 A16 1.74821 0.00224 0.00000 0.01642 0.01675 1.76496 A17 2.00134 -0.00023 0.00000 0.00592 0.00529 2.00663 A18 1.50092 0.00129 0.00000 0.03747 0.03744 1.53836 A19 1.52254 -0.00011 0.00000 0.02261 0.02429 1.54683 A20 1.58593 -0.00010 0.00000 0.01134 0.01151 1.59744 A21 1.91345 0.00055 0.00000 0.01519 0.01338 1.92683 A22 2.01640 0.00003 0.00000 0.00286 0.00229 2.01868 A23 2.11471 -0.00073 0.00000 -0.01478 -0.01559 2.09912 A24 2.09198 0.00056 0.00000 -0.00577 -0.00562 2.08636 A25 1.88476 0.00251 0.00000 0.02476 0.02277 1.90753 A26 1.55976 -0.00208 0.00000 -0.02696 -0.02538 1.53438 A27 1.64792 -0.00209 0.00000 -0.02781 -0.02769 1.62023 A28 2.11079 0.00039 0.00000 -0.00463 -0.00472 2.10607 A29 2.08574 -0.00007 0.00000 0.00716 0.00779 2.09352 A30 1.99855 0.00033 0.00000 0.00993 0.00919 2.00774 D1 -0.01649 -0.00025 0.00000 -0.00045 -0.00045 -0.01694 D2 2.93303 -0.00016 0.00000 0.02318 0.02291 2.95593 D3 -2.99388 -0.00003 0.00000 -0.00224 -0.00205 -2.99594 D4 -0.04437 0.00007 0.00000 0.02138 0.02131 -0.02306 D5 -0.04581 0.00011 0.00000 0.00848 0.00849 -0.03732 D6 -1.95192 -0.00034 0.00000 0.00940 0.00902 -1.94290 D7 2.71590 0.00053 0.00000 -0.01680 -0.01664 2.69925 D8 2.92959 -0.00020 0.00000 0.00992 0.00973 2.93933 D9 1.02348 -0.00065 0.00000 0.01083 0.01026 1.03374 D10 -0.59189 0.00022 0.00000 -0.01536 -0.01540 -0.60729 D11 -2.96962 0.00075 0.00000 0.01168 0.01226 -2.95736 D12 -1.05950 0.00021 0.00000 0.00937 0.01009 -1.04941 D13 0.59285 -0.00159 0.00000 -0.01862 -0.01843 0.57442 D14 -0.02335 0.00093 0.00000 0.03673 0.03689 0.01354 D15 1.88677 0.00039 0.00000 0.03441 0.03472 1.92149 D16 -2.74406 -0.00141 0.00000 0.00643 0.00620 -2.73787 D17 1.12118 -0.00048 0.00000 -0.09379 -0.09326 1.02791 D18 -3.02434 -0.00036 0.00000 -0.10413 -0.10386 -3.12819 D19 -1.02533 -0.00025 0.00000 -0.09696 -0.09623 -1.12156 D20 -2.99825 -0.00070 0.00000 -0.10172 -0.10159 -3.09984 D21 -0.86058 -0.00058 0.00000 -0.11205 -0.11218 -0.97276 D22 1.13843 -0.00046 0.00000 -0.10489 -0.10455 1.03387 D23 -0.99316 -0.00082 0.00000 -0.08988 -0.08979 -1.08295 D24 1.14452 -0.00071 0.00000 -0.10022 -0.10038 1.04413 D25 -3.13967 -0.00059 0.00000 -0.09306 -0.09275 3.05077 D26 1.43982 -0.00005 0.00000 -0.09058 -0.08989 1.34993 D27 -2.82717 -0.00002 0.00000 -0.08838 -0.08780 -2.91497 D28 -0.69294 0.00069 0.00000 -0.08608 -0.08542 -0.77835 D29 -0.72403 -0.00025 0.00000 -0.08023 -0.07983 -0.80386 D30 1.29217 -0.00021 0.00000 -0.07804 -0.07775 1.21443 D31 -2.85678 0.00049 0.00000 -0.07574 -0.07536 -2.93214 D32 -2.72003 -0.00023 0.00000 -0.09251 -0.09259 -2.81262 D33 -0.70383 -0.00020 0.00000 -0.09031 -0.09051 -0.79434 D34 1.43040 0.00051 0.00000 -0.08801 -0.08812 1.34228 D35 -0.24865 0.00056 0.00000 0.10095 0.10228 -0.14638 D36 -2.00156 0.00130 0.00000 0.12002 0.12091 -1.88065 D37 1.60263 -0.00039 0.00000 0.08658 0.08702 1.68964 D38 -1.97598 0.00067 0.00000 0.06917 0.07024 -1.90574 D39 2.55430 0.00141 0.00000 0.08824 0.08887 2.64318 D40 -0.12469 -0.00028 0.00000 0.05480 0.05498 -0.06972 D41 1.54737 0.00108 0.00000 0.12251 0.12292 1.67030 D42 -0.20553 0.00183 0.00000 0.14158 0.14156 -0.06397 D43 -2.88453 0.00014 0.00000 0.10814 0.10766 -2.77687 Item Value Threshold Converged? Maximum Force 0.007138 0.000450 NO RMS Force 0.001472 0.000300 NO Maximum Displacement 0.220504 0.001800 NO RMS Displacement 0.053748 0.001200 NO Predicted change in Energy=-9.278282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.771234 0.700076 -0.099767 2 1 0 -4.828920 0.729359 0.208042 3 6 0 -2.994317 1.850879 0.088495 4 1 0 -3.473959 2.743565 0.520910 5 6 0 -1.625136 1.820522 -0.068355 6 1 0 -1.011825 2.675164 0.246968 7 6 0 -3.200794 -0.500853 -0.475283 8 1 0 -3.793385 -1.425348 -0.431639 9 6 0 -1.860974 -0.797641 1.138299 10 1 0 -2.714380 -1.117341 1.753522 11 1 0 -1.338050 -1.599480 0.595103 12 6 0 -1.193713 0.372613 1.430193 13 1 0 -0.129216 0.489001 1.179318 14 1 0 -1.554659 1.022904 2.239548 15 1 0 -2.334843 -0.535572 -1.153841 16 1 0 -1.156772 1.154212 -0.808319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101954 0.000000 3 C 1.401210 2.153570 0.000000 4 H 2.156261 2.447617 1.101784 0.000000 5 C 2.421182 3.395771 1.378470 2.148811 0.000000 6 H 3.411090 4.284610 2.152866 2.478271 1.098176 7 C 1.381537 2.152011 2.427163 3.404889 2.834972 8 H 2.151292 2.474730 3.412142 4.288265 3.920326 9 C 2.724895 3.464940 3.066140 3.939928 2.892475 10 H 2.802610 3.204697 3.414822 4.123455 3.624462 11 H 3.419238 4.214200 3.860680 4.840419 3.495570 12 C 3.015232 3.851707 2.688419 3.412877 2.127959 13 H 3.865864 4.805035 3.354610 4.087036 2.359536 14 H 3.238799 3.864449 2.717570 3.098081 2.442863 15 H 2.168206 3.110498 2.770100 3.854234 2.689450 16 H 2.746579 3.833818 2.160137 3.108416 1.100400 6 7 8 9 10 6 H 0.000000 7 C 3.924323 0.000000 8 H 5.001178 1.098982 0.000000 9 C 3.684549 2.118218 2.567670 0.000000 10 H 4.421707 2.363097 2.456430 1.099549 0.000000 11 H 4.301187 2.412991 2.667057 1.100662 1.862439 12 C 2.595158 2.902095 3.668430 1.378381 2.153354 13 H 2.535268 3.626583 4.436896 2.157804 3.097276 14 H 2.644808 3.521633 4.259233 2.149642 2.482301 15 H 3.744525 1.100689 1.854892 2.355236 2.989191 16 H 1.856862 2.651071 3.707795 2.845163 3.761532 11 12 13 14 15 11 H 0.000000 12 C 2.146476 0.000000 13 H 2.482809 1.099835 0.000000 14 H 3.102904 1.099189 1.855001 0.000000 15 H 2.276907 2.967189 3.370188 3.814790 0.000000 16 H 3.096010 2.371328 2.334326 3.076533 2.088685 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 1.188623 -0.787953 -0.303978 2 1 0 1.733064 -1.337454 -1.088794 3 6 0 1.307199 0.607785 -0.268703 4 1 0 1.951564 1.099278 -1.015133 5 6 0 0.492609 1.372534 0.538627 6 1 0 0.474462 2.465358 0.431871 7 6 0 0.271675 -1.453339 0.486662 8 1 0 0.064081 -2.517375 0.306402 9 6 0 -1.525044 -0.564661 -0.198101 10 1 0 -1.468789 -1.202497 -1.091974 11 1 0 -2.089078 -0.981497 0.650173 12 6 0 -1.373977 0.800973 -0.308361 13 1 0 -1.860899 1.478900 0.407851 14 1 0 -1.131336 1.249396 -1.282147 15 1 0 0.021363 -1.095744 1.497101 16 1 0 0.139060 0.989595 1.507772 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3705490 3.8672051 2.4581226 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 142.2501038701 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999447 0.000465 0.000446 0.033235 Ang= 3.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112048062591 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 0.000810671 0.000094563 -0.001348129 2 1 0.000303534 -0.000168577 0.000453238 3 6 -0.002278013 -0.000981209 -0.000614776 4 1 -0.000273726 -0.000373134 0.000436489 5 6 -0.000989889 0.000683963 -0.001357520 6 1 0.000178473 -0.000072401 0.000071196 7 6 -0.002169037 0.002585455 -0.001321911 8 1 0.000007898 -0.000026700 -0.000697766 9 6 0.001029141 -0.001916341 0.002085818 10 1 0.000122863 -0.000221195 0.000362687 11 1 -0.000775641 -0.000443859 0.000345497 12 6 0.002644259 0.000480224 0.002073629 13 1 0.000420352 -0.000620281 -0.000243528 14 1 -0.000124958 0.000639115 -0.000131800 15 1 -0.000097320 0.000012398 -0.000045830 16 1 0.001191392 0.000327979 -0.000067294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644259 RMS 0.001031031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716642 RMS 0.000675960 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 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10219 -0.00011 0.00883 0.01171 0.01513 Eigenvalues --- 0.01665 0.01808 0.02385 0.02450 0.02645 Eigenvalues --- 0.03226 0.03458 0.03770 0.04040 0.04403 Eigenvalues --- 0.04848 0.05405 0.05436 0.05863 0.06314 Eigenvalues --- 0.06899 0.07461 0.08851 0.10100 0.10325 Eigenvalues --- 0.10762 0.14755 0.16532 0.36637 0.37213 Eigenvalues --- 0.38208 0.38679 0.38841 0.39304 0.40333 Eigenvalues --- 0.40721 0.41412 0.41990 0.43543 0.47636 Eigenvalues --- 0.56301 0.76426 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R14 R3 1 -0.59947 -0.59256 -0.17488 0.16250 0.13980 D43 R5 D16 D10 D13 1 0.13713 0.13459 0.13160 -0.12769 0.11740 RFO step: Lambda0=9.781823786D-05 Lambda=-1.49664158D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11027929 RMS(Int)= 0.00891402 Iteration 2 RMS(Cart)= 0.01071981 RMS(Int)= 0.00232627 Iteration 3 RMS(Cart)= 0.00006590 RMS(Int)= 0.00232564 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00232564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 -0.00017 0.00000 -0.00048 -0.00048 2.08192 R2 2.64790 -0.00177 0.00000 -0.01904 -0.01694 2.63096 R3 2.61073 -0.00160 0.00000 -0.01213 -0.01061 2.60011 R4 2.08207 -0.00001 0.00000 -0.00202 -0.00202 2.08005 R5 2.60493 0.00149 0.00000 0.01873 0.01933 2.62426 R6 2.07525 0.00006 0.00000 0.00199 0.00199 2.07725 R7 4.02126 0.00208 0.00000 -0.04779 -0.04854 3.97272 R8 2.07946 0.00035 0.00000 0.00365 0.00365 2.08311 R9 2.07677 -0.00001 0.00000 0.00140 0.00140 2.07818 R10 4.00285 0.00372 0.00000 0.00400 0.00334 4.00619 R11 2.08000 -0.00005 0.00000 0.00080 0.00080 2.08080 R12 2.07785 0.00017 0.00000 -0.00016 -0.00016 2.07769 R13 2.07995 -0.00022 0.00000 -0.00583 -0.00583 2.07412 R14 2.60476 0.00221 0.00000 0.03018 0.02812 2.63288 R15 2.07839 0.00040 0.00000 0.00124 0.00124 2.07963 R16 2.07717 0.00032 0.00000 0.00124 0.00124 2.07840 A1 2.06330 -0.00011 0.00000 0.01346 0.01411 2.07741 A2 2.08902 -0.00024 0.00000 0.00186 0.00253 2.09155 A3 2.11941 0.00032 0.00000 -0.01911 -0.02097 2.09844 A4 2.06779 -0.00031 0.00000 0.00493 0.00599 2.07377 A5 2.11455 -0.00013 0.00000 -0.01077 -0.01342 2.10113 A6 2.08851 0.00045 0.00000 0.00381 0.00519 2.09370 A7 2.10007 0.00023 0.00000 -0.00628 -0.00411 2.09596 A8 1.70745 0.00065 0.00000 0.06269 0.05911 1.76656 A9 2.10902 0.00016 0.00000 0.01780 0.01512 2.12414 A10 1.78657 -0.00076 0.00000 -0.04372 -0.04154 1.74503 A11 2.01154 -0.00042 0.00000 -0.02691 -0.02699 1.98455 A12 1.54605 0.00012 0.00000 0.02055 0.01967 1.56572 A13 2.09187 -0.00030 0.00000 0.00475 0.00591 2.09778 A14 1.74763 0.00072 0.00000 0.00995 0.00468 1.75231 A15 2.11745 0.00019 0.00000 0.01344 0.01300 2.13045 A16 1.76496 -0.00008 0.00000 0.00221 0.00476 1.76972 A17 2.00663 -0.00010 0.00000 -0.02810 -0.02844 1.97819 A18 1.53836 -0.00010 0.00000 0.01216 0.01334 1.55170 A19 1.54683 0.00049 0.00000 0.08962 0.09317 1.64000 A20 1.59744 0.00017 0.00000 -0.02273 -0.01777 1.57967 A21 1.92683 -0.00078 0.00000 -0.03745 -0.04785 1.87897 A22 2.01868 -0.00037 0.00000 0.00815 0.00755 2.02623 A23 2.09912 0.00002 0.00000 -0.02570 -0.02460 2.07453 A24 2.08636 0.00038 0.00000 0.00723 0.00742 2.09378 A25 1.90753 -0.00069 0.00000 0.03570 0.02552 1.93305 A26 1.53438 0.00056 0.00000 0.07996 0.08400 1.61838 A27 1.62023 -0.00006 0.00000 -0.08037 -0.07465 1.54558 A28 2.10607 0.00003 0.00000 -0.03579 -0.03644 2.06963 A29 2.09352 -0.00002 0.00000 0.01146 0.01120 2.10473 A30 2.00774 0.00010 0.00000 0.00999 0.01128 2.01902 D1 -0.01694 -0.00010 0.00000 0.02301 0.02324 0.00630 D2 2.95593 -0.00005 0.00000 0.00961 0.00926 2.96519 D3 -2.99594 0.00007 0.00000 0.04948 0.05091 -2.94503 D4 -0.02306 0.00011 0.00000 0.03608 0.03692 0.01385 D5 -0.03732 0.00057 0.00000 0.06071 0.06022 0.02290 D6 -1.94290 0.00031 0.00000 0.04951 0.04889 -1.89401 D7 2.69925 -0.00006 0.00000 0.02583 0.02692 2.72618 D8 2.93933 0.00042 0.00000 0.03488 0.03336 2.97269 D9 1.03374 0.00015 0.00000 0.02367 0.02204 1.05578 D10 -0.60729 -0.00021 0.00000 0.00000 0.00007 -0.60722 D11 -2.95736 -0.00020 0.00000 0.02701 0.02800 -2.92937 D12 -1.04941 -0.00061 0.00000 0.01376 0.01568 -1.03373 D13 0.57442 -0.00004 0.00000 0.07890 0.07933 0.65375 D14 0.01354 -0.00023 0.00000 0.01354 0.01390 0.02743 D15 1.92149 -0.00063 0.00000 0.00029 0.00158 1.92307 D16 -2.73787 -0.00006 0.00000 0.06543 0.06523 -2.67264 D17 1.02791 -0.00055 0.00000 -0.19490 -0.19743 0.83049 D18 -3.12819 -0.00041 0.00000 -0.19594 -0.19484 2.96015 D19 -1.12156 -0.00030 0.00000 -0.18154 -0.18309 -1.30465 D20 -3.09984 -0.00030 0.00000 -0.19298 -0.19505 2.98830 D21 -0.97276 -0.00017 0.00000 -0.19402 -0.19246 -1.16522 D22 1.03387 -0.00005 0.00000 -0.17963 -0.18071 0.85316 D23 -1.08295 -0.00076 0.00000 -0.21924 -0.22160 -1.30455 D24 1.04413 -0.00063 0.00000 -0.22028 -0.21902 0.82512 D25 3.05077 -0.00051 0.00000 -0.20589 -0.20727 2.84350 D26 1.34993 -0.00020 0.00000 -0.21354 -0.21339 1.13654 D27 -2.91497 -0.00056 0.00000 -0.20346 -0.20357 -3.11854 D28 -0.77835 -0.00027 0.00000 -0.21593 -0.21432 -0.99267 D29 -0.80386 -0.00010 0.00000 -0.22293 -0.22311 -1.02697 D30 1.21443 -0.00046 0.00000 -0.21284 -0.21329 1.00114 D31 -2.93214 -0.00017 0.00000 -0.22532 -0.22404 3.12701 D32 -2.81262 0.00003 0.00000 -0.19683 -0.19711 -3.00974 D33 -0.79434 -0.00033 0.00000 -0.18675 -0.18729 -0.98163 D34 1.34228 -0.00004 0.00000 -0.19922 -0.19804 1.14424 D35 -0.14638 0.00028 0.00000 0.23799 0.23560 0.08922 D36 -1.88065 0.00002 0.00000 0.13091 0.13151 -1.74914 D37 1.68964 -0.00029 0.00000 0.16693 0.16433 1.85397 D38 -1.90574 0.00018 0.00000 0.16282 0.16290 -1.74284 D39 2.64318 -0.00009 0.00000 0.05574 0.05880 2.70198 D40 -0.06972 -0.00039 0.00000 0.09177 0.09163 0.02191 D41 1.67030 0.00017 0.00000 0.18768 0.18523 1.85553 D42 -0.06397 -0.00009 0.00000 0.08060 0.08114 0.01716 D43 -2.77687 -0.00040 0.00000 0.11663 0.11396 -2.66291 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.405559 0.001800 NO RMS Displacement 0.114600 0.001200 NO Predicted change in Energy=-1.439244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.785328 0.683751 -0.140704 2 1 0 -4.853039 0.662916 0.130055 3 6 0 -3.048732 1.839519 0.104190 4 1 0 -3.552318 2.701287 0.568226 5 6 0 -1.666337 1.832616 -0.027821 6 1 0 -1.072077 2.674985 0.353728 7 6 0 -3.147431 -0.481117 -0.500323 8 1 0 -3.705352 -1.428022 -0.538913 9 6 0 -1.920679 -0.786727 1.201443 10 1 0 -2.770823 -0.942175 1.881086 11 1 0 -1.495927 -1.690088 0.745151 12 6 0 -1.130214 0.349290 1.362097 13 1 0 -0.088523 0.320171 1.008387 14 1 0 -1.340047 1.067820 2.167914 15 1 0 -2.242056 -0.482338 -1.127012 16 1 0 -1.163294 1.260170 -0.824309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101703 0.000000 3 C 1.392245 2.154202 0.000000 4 H 2.151122 2.457402 1.100715 0.000000 5 C 2.413039 3.398263 1.388700 2.160274 0.000000 6 H 3.401648 4.288837 2.160425 2.489638 1.099232 7 C 1.375920 2.148321 2.400110 3.381335 2.787519 8 H 2.150477 2.477241 3.394342 4.277893 3.879505 9 C 2.727743 3.442103 3.061639 3.902493 2.904606 10 H 2.785765 3.158805 3.312464 3.950842 3.544472 11 H 3.414851 4.145500 3.908984 4.852239 3.610536 12 C 3.069186 3.933918 2.735657 3.468242 2.102274 13 H 3.888312 4.856908 3.448018 4.226267 2.418825 14 H 3.384763 4.081412 2.788204 3.181408 2.347900 15 H 2.171234 3.115935 2.749109 3.837458 2.626535 16 H 2.770314 3.857686 2.180053 3.118238 1.102334 6 7 8 9 10 6 H 0.000000 7 C 3.872658 0.000000 8 H 4.956371 1.099724 0.000000 9 C 3.663632 2.119983 2.573938 0.000000 10 H 4.278132 2.454693 2.639277 1.099466 0.000000 11 H 4.403036 2.395889 2.568863 1.097578 1.864157 12 C 2.535557 2.868336 3.661149 1.393262 2.151471 13 H 2.634598 3.503597 4.304854 2.149253 3.090284 14 H 2.438455 3.575658 4.376163 2.170378 2.483842 15 H 3.678332 1.101111 1.838862 2.370155 3.088640 16 H 1.843311 2.659671 3.710780 2.977766 3.841047 11 12 13 14 15 11 H 0.000000 12 C 2.161812 0.000000 13 H 2.468040 1.100491 0.000000 14 H 3.107186 1.099843 1.862738 0.000000 15 H 2.349545 2.850168 3.137141 3.751419 0.000000 16 H 3.358255 2.368791 2.323254 3.003605 2.071639 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 1.268670 -0.707013 -0.269464 2 1 0 1.858469 -1.258172 -1.019204 3 6 0 1.271568 0.684941 -0.297784 4 1 0 1.859429 1.198625 -1.073749 5 6 0 0.383571 1.405403 0.490179 6 1 0 0.247829 2.483317 0.322892 7 6 0 0.373621 -1.381836 0.528445 8 1 0 0.261402 -2.471779 0.434502 9 6 0 -1.458981 -0.699864 -0.290586 10 1 0 -1.289745 -1.179429 -1.265368 11 1 0 -2.019083 -1.289283 0.446671 12 6 0 -1.462895 0.691459 -0.217214 13 1 0 -2.021714 1.174061 0.598810 14 1 0 -1.319993 1.300093 -1.122090 15 1 0 0.055831 -0.993395 1.508531 16 1 0 0.114256 1.077420 1.507547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4399343 3.8177825 2.4560728 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 142.2263148225 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999161 0.001765 0.001517 -0.040884 Ang= 4.69 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) = 0.112412412992 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003910988 0.006472129 0.003679771 2 1 -0.000244817 0.000523387 -0.000620101 3 6 0.004586194 0.001589058 0.000859948 4 1 0.000328650 0.000569584 -0.000087605 5 6 0.002192097 -0.001186051 0.002342840 6 1 -0.001006225 0.001316001 -0.000360526 7 6 0.005746448 -0.015979199 -0.000195289 8 1 -0.000789247 0.000047096 0.000920327 9 6 -0.000595265 0.010469296 -0.002358975 10 1 -0.000779012 -0.001070941 -0.001675531 11 1 0.000128669 -0.000996735 -0.000214324 12 6 -0.004200316 -0.002318582 -0.003871073 13 1 -0.000010346 0.001550150 0.000037221 14 1 0.000305687 -0.002189974 0.001469361 15 1 0.000077429 0.001362355 -0.000292441 16 1 -0.001828959 -0.000157573 0.000366396 ------------------------------------------------------------------- Cartesian Forces: Max 0.015979199 RMS 0.003460112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010111394 RMS 0.001824893 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 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10212 0.00141 0.00893 0.01071 0.01549 Eigenvalues --- 0.01597 0.01806 0.02397 0.02509 0.02742 Eigenvalues --- 0.03229 0.03551 0.03775 0.04067 0.04596 Eigenvalues --- 0.04903 0.05495 0.05679 0.05750 0.06365 Eigenvalues --- 0.07005 0.07568 0.08885 0.10067 0.10360 Eigenvalues --- 0.10974 0.15054 0.16966 0.36780 0.37401 Eigenvalues --- 0.38241 0.38684 0.38846 0.39380 0.40395 Eigenvalues --- 0.40748 0.41433 0.41995 0.43588 0.48138 Eigenvalues --- 0.57466 0.77350 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R14 R5 1 -0.60352 -0.59426 -0.16377 0.15812 0.14527 D43 R3 D16 D10 D13 1 0.14421 0.13428 0.13130 -0.12487 0.11610 RFO step: Lambda0=2.728539955D-04 Lambda=-1.78304953D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02594190 RMS(Int)= 0.00049792 Iteration 2 RMS(Cart)= 0.00049912 RMS(Int)= 0.00025187 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08192 0.00007 0.00000 -0.00006 -0.00006 2.08186 R2 2.63096 0.00396 0.00000 0.00912 0.00918 2.64014 R3 2.60011 0.01011 0.00000 0.01914 0.01938 2.61949 R4 2.08005 0.00026 0.00000 0.00255 0.00255 2.08260 R5 2.62426 -0.00228 0.00000 -0.00966 -0.00984 2.61442 R6 2.07725 0.00034 0.00000 0.00045 0.00045 2.07769 R7 3.97272 -0.00259 0.00000 0.03355 0.03341 4.00613 R8 2.08311 -0.00102 0.00000 -0.00336 -0.00336 2.07975 R9 2.07818 0.00033 0.00000 -0.00223 -0.00223 2.07594 R10 4.00619 -0.00606 0.00000 -0.00451 -0.00441 4.00178 R11 2.08080 0.00023 0.00000 -0.00071 -0.00071 2.08008 R12 2.07769 -0.00028 0.00000 -0.00062 -0.00062 2.07707 R13 2.07412 0.00096 0.00000 0.00561 0.00561 2.07973 R14 2.63288 -0.00435 0.00000 -0.02539 -0.02544 2.60745 R15 2.07963 -0.00006 0.00000 -0.00002 -0.00002 2.07961 R16 2.07840 -0.00041 0.00000 -0.00027 -0.00027 2.07813 A1 2.07741 -0.00054 0.00000 -0.00836 -0.00852 2.06889 A2 2.09155 0.00042 0.00000 -0.00124 -0.00143 2.09012 A3 2.09844 0.00011 0.00000 0.01318 0.01331 2.11175 A4 2.07377 -0.00039 0.00000 -0.00875 -0.00865 2.06512 A5 2.10113 0.00185 0.00000 0.01805 0.01780 2.11893 A6 2.09370 -0.00150 0.00000 -0.00793 -0.00781 2.08589 A7 2.09596 -0.00094 0.00000 -0.00725 -0.00696 2.08900 A8 1.76656 -0.00221 0.00000 -0.02296 -0.02308 1.74349 A9 2.12414 0.00009 0.00000 -0.00206 -0.00264 2.12151 A10 1.74503 0.00244 0.00000 0.02458 0.02455 1.76958 A11 1.98455 0.00074 0.00000 0.01751 0.01761 2.00216 A12 1.56572 0.00033 0.00000 -0.01853 -0.01866 1.54706 A13 2.09778 0.00137 0.00000 -0.00092 -0.00100 2.09678 A14 1.75231 -0.00442 0.00000 -0.02955 -0.02968 1.72263 A15 2.13045 -0.00143 0.00000 -0.02220 -0.02220 2.10825 A16 1.76972 0.00214 0.00000 0.00765 0.00741 1.77713 A17 1.97819 0.00052 0.00000 0.03006 0.03002 2.00821 A18 1.55170 0.00137 0.00000 0.00790 0.00756 1.55926 A19 1.64000 -0.00168 0.00000 -0.03388 -0.03461 1.60539 A20 1.57967 -0.00254 0.00000 -0.03358 -0.03337 1.54630 A21 1.87897 0.00410 0.00000 0.04184 0.04177 1.92075 A22 2.02623 -0.00042 0.00000 -0.01197 -0.01290 2.01332 A23 2.07453 0.00004 0.00000 0.02493 0.02522 2.09975 A24 2.09378 0.00030 0.00000 -0.00405 -0.00370 2.09007 A25 1.93305 0.00100 0.00000 -0.01424 -0.01423 1.91883 A26 1.61838 -0.00061 0.00000 -0.03451 -0.03447 1.58391 A27 1.54558 0.00043 0.00000 0.02928 0.02956 1.57514 A28 2.06963 0.00062 0.00000 0.01967 0.01935 2.08898 A29 2.10473 -0.00094 0.00000 -0.00568 -0.00579 2.09894 A30 2.01902 -0.00009 0.00000 -0.00603 -0.00578 2.01324 D1 0.00630 -0.00003 0.00000 0.00354 0.00359 0.00989 D2 2.96519 -0.00043 0.00000 0.01116 0.01128 2.97647 D3 -2.94503 -0.00004 0.00000 -0.01762 -0.01755 -2.96258 D4 0.01385 -0.00044 0.00000 -0.01001 -0.00986 0.00400 D5 0.02290 -0.00104 0.00000 -0.03988 -0.03981 -0.01692 D6 -1.89401 -0.00119 0.00000 -0.02864 -0.02839 -1.92240 D7 2.72618 0.00036 0.00000 -0.01369 -0.01387 2.71230 D8 2.97269 -0.00113 0.00000 -0.01929 -0.01917 2.95352 D9 1.05578 -0.00128 0.00000 -0.00806 -0.00774 1.04804 D10 -0.60722 0.00027 0.00000 0.00689 0.00677 -0.60044 D11 -2.92937 0.00006 0.00000 -0.01135 -0.01145 -2.94081 D12 -1.03373 0.00117 0.00000 0.00024 0.00024 -1.03350 D13 0.65375 0.00017 0.00000 -0.03750 -0.03752 0.61623 D14 0.02743 -0.00023 0.00000 -0.00369 -0.00371 0.02372 D15 1.92307 0.00088 0.00000 0.00790 0.00797 1.93104 D16 -2.67264 -0.00012 0.00000 -0.02983 -0.02978 -2.70242 D17 0.83049 0.00035 0.00000 0.01688 0.01663 0.84712 D18 2.96015 0.00104 0.00000 0.01807 0.01836 2.97851 D19 -1.30465 0.00098 0.00000 0.01340 0.01332 -1.29133 D20 2.98830 -0.00055 0.00000 0.00994 0.00962 2.99792 D21 -1.16522 0.00014 0.00000 0.01112 0.01136 -1.15387 D22 0.85316 0.00007 0.00000 0.00645 0.00632 0.85948 D23 -1.30455 0.00044 0.00000 0.02603 0.02556 -1.27899 D24 0.82512 0.00114 0.00000 0.02721 0.02730 0.85241 D25 2.84350 0.00107 0.00000 0.02254 0.02226 2.86576 D26 1.13654 0.00176 0.00000 0.05693 0.05633 1.19287 D27 -3.11854 0.00106 0.00000 0.04070 0.04103 -3.07750 D28 -0.99267 0.00127 0.00000 0.03230 0.03221 -0.96046 D29 -1.02697 0.00114 0.00000 0.06603 0.06556 -0.96141 D30 1.00114 0.00044 0.00000 0.04980 0.05026 1.05140 D31 3.12701 0.00065 0.00000 0.04140 0.04144 -3.11474 D32 -3.00974 0.00017 0.00000 0.03312 0.03260 -2.97714 D33 -0.98163 -0.00053 0.00000 0.01688 0.01730 -0.96432 D34 1.14424 -0.00032 0.00000 0.00848 0.00848 1.15272 D35 0.08922 0.00100 0.00000 -0.02318 -0.02347 0.06576 D36 -1.74914 0.00076 0.00000 0.01920 0.01931 -1.72983 D37 1.85397 0.00175 0.00000 0.00138 0.00134 1.85531 D38 -1.74284 0.00037 0.00000 -0.02057 -0.02105 -1.76390 D39 2.70198 0.00013 0.00000 0.02181 0.02172 2.72370 D40 0.02191 0.00112 0.00000 0.00399 0.00375 0.02565 D41 1.85553 0.00066 0.00000 -0.03919 -0.03943 1.81610 D42 0.01716 0.00042 0.00000 0.00319 0.00334 0.02050 D43 -2.66291 0.00141 0.00000 -0.01463 -0.01463 -2.67754 Item Value Threshold Converged? Maximum Force 0.010111 0.000450 NO RMS Force 0.001825 0.000300 NO Maximum Displacement 0.076789 0.001800 NO RMS Displacement 0.025971 0.001200 NO Predicted change in Energy=-7.920694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776397 0.676193 -0.129605 2 1 0 -4.843597 0.675337 0.143821 3 6 0 -3.028809 1.833384 0.102581 4 1 0 -3.534187 2.699364 0.559981 5 6 0 -1.652178 1.841983 -0.034757 6 1 0 -1.073523 2.701336 0.333348 7 6 0 -3.160800 -0.508509 -0.502439 8 1 0 -3.730718 -1.447622 -0.509943 9 6 0 -1.916509 -0.769668 1.191070 10 1 0 -2.780017 -0.961598 1.843465 11 1 0 -1.486703 -1.658338 0.704516 12 6 0 -1.135463 0.351708 1.381679 13 1 0 -0.093295 0.356594 1.028236 14 1 0 -1.357379 1.048557 2.202956 15 1 0 -2.265733 -0.501154 -1.143074 16 1 0 -1.146869 1.244494 -0.808641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101671 0.000000 3 C 1.397101 2.153191 0.000000 4 H 2.151142 2.446309 1.102063 0.000000 5 C 2.424947 3.402662 1.383491 2.151923 0.000000 6 H 3.408968 4.284163 2.151683 2.471080 1.099468 7 C 1.386176 2.156606 2.422382 3.399794 2.831869 8 H 2.158086 2.484525 3.410699 4.287290 3.920157 9 C 2.700719 3.428209 3.032805 3.879348 2.897110 10 H 2.751025 3.134759 3.302197 3.952056 3.558062 11 H 3.374684 4.126640 3.864264 4.816912 3.581362 12 C 3.060033 3.922663 2.723272 3.455510 2.119953 13 H 3.874014 4.842433 3.413940 4.188982 2.401343 14 H 3.380998 4.066086 2.796642 3.187950 2.392445 15 H 2.166881 3.112172 2.753908 3.840923 2.663665 16 H 2.774613 3.859653 2.172283 3.112725 1.100558 6 7 8 9 10 6 H 0.000000 7 C 3.918976 0.000000 8 H 4.998568 1.098543 0.000000 9 C 3.673443 2.117649 2.577678 0.000000 10 H 4.313892 2.419411 2.584295 1.099137 0.000000 11 H 4.394910 2.362509 2.560257 1.100546 1.858846 12 C 2.573632 2.896871 3.681191 1.379801 2.154664 13 H 2.634678 3.535669 4.341893 2.149207 3.101726 14 H 2.511511 3.604989 4.384458 2.154643 2.488746 15 H 3.722517 1.100733 1.855488 2.375350 3.065275 16 H 1.852541 2.687508 3.743392 2.940755 3.816763 11 12 13 14 15 11 H 0.000000 12 C 2.149931 0.000000 13 H 2.471099 1.100482 0.000000 14 H 3.096664 1.099701 1.859217 0.000000 15 H 2.315070 2.894695 3.189013 3.797714 0.000000 16 H 3.291134 2.365311 2.296193 3.025298 2.100236 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 1.283924 -0.653347 -0.280971 2 1 0 1.901417 -1.160764 -1.039198 3 6 0 1.227046 0.742555 -0.291647 4 1 0 1.795675 1.283116 -1.065596 5 6 0 0.327631 1.433519 0.500609 6 1 0 0.171891 2.509446 0.336429 7 6 0 0.434236 -1.396248 0.523773 8 1 0 0.364812 -2.485049 0.395367 9 6 0 -1.415197 -0.746151 -0.277106 10 1 0 -1.225946 -1.258786 -1.230778 11 1 0 -1.927525 -1.348616 0.488241 12 6 0 -1.493231 0.630642 -0.230180 13 1 0 -2.051379 1.117529 0.583744 14 1 0 -1.390572 1.223223 -1.150860 15 1 0 0.123434 -1.022460 1.511344 16 1 0 0.051746 1.076541 1.504442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3742065 3.8572965 2.4535898 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 142.1833500238 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.001338 -0.001501 -0.020825 Ang= -2.40 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) = 0.111795414421 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.002232664 -0.003128327 -0.001825714 2 1 0.000272911 -0.000201620 0.000239309 3 6 0.001059948 -0.000269580 -0.000213982 4 1 0.000094573 -0.000095927 0.000071741 5 6 -0.001171554 0.000098704 0.000721385 6 1 0.000004453 -0.000143631 -0.000382732 7 6 -0.002002110 0.004802805 0.001911199 8 1 -0.000006337 0.000206431 0.000002208 9 6 -0.001382550 -0.003821853 -0.001941007 10 1 -0.000208140 0.000117412 -0.000018134 11 1 0.000236835 -0.000721336 0.000704360 12 6 0.001354790 0.003475417 0.000420998 13 1 0.000088997 0.000404467 0.000275322 14 1 -0.000047404 -0.000100106 0.000042436 15 1 -0.000021741 -0.000503073 0.000070109 16 1 -0.000505335 -0.000119782 -0.000077498 ------------------------------------------------------------------- Cartesian Forces: Max 0.004802805 RMS 0.001359265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004295619 RMS 0.000692187 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 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10322 -0.00102 0.00855 0.01106 0.01542 Eigenvalues --- 0.01565 0.01761 0.02450 0.02530 0.02771 Eigenvalues --- 0.03221 0.03548 0.03786 0.04154 0.04616 Eigenvalues --- 0.05156 0.05465 0.05698 0.05791 0.06376 Eigenvalues --- 0.07013 0.07670 0.08879 0.10094 0.10392 Eigenvalues --- 0.11099 0.14982 0.17010 0.36883 0.37629 Eigenvalues --- 0.38287 0.38684 0.38850 0.39476 0.40393 Eigenvalues --- 0.40769 0.41436 0.42003 0.43693 0.48653 Eigenvalues --- 0.57831 0.77253 Eigenvectors required to have negative eigenvalues: R10 R7 D39 R14 R3 1 -0.59823 -0.59469 -0.16704 0.14943 0.14790 R5 D43 D16 D10 D13 1 0.14785 0.14541 0.12804 -0.12527 0.11540 RFO step: Lambda0=2.528092374D-09 Lambda=-1.45091255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08039508 RMS(Int)= 0.00344841 Iteration 2 RMS(Cart)= 0.00433313 RMS(Int)= 0.00120671 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00120670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08186 -0.00020 0.00000 0.00076 0.00076 2.08262 R2 2.64014 -0.00038 0.00000 0.00042 0.00110 2.64123 R3 2.61949 -0.00430 0.00000 -0.03348 -0.03304 2.58646 R4 2.08260 -0.00009 0.00000 -0.00104 -0.00104 2.08156 R5 2.61442 -0.00165 0.00000 -0.00617 -0.00591 2.60851 R6 2.07769 -0.00024 0.00000 -0.00291 -0.00291 2.07479 R7 4.00613 -0.00027 0.00000 -0.03572 -0.03579 3.97034 R8 2.07975 -0.00011 0.00000 0.00013 0.00013 2.07988 R9 2.07594 -0.00017 0.00000 0.00112 0.00112 2.07706 R10 4.00178 -0.00025 0.00000 0.01289 0.01251 4.01429 R11 2.08008 -0.00006 0.00000 -0.00067 -0.00067 2.07942 R12 2.07707 0.00013 0.00000 0.00007 0.00007 2.07714 R13 2.07973 0.00036 0.00000 -0.00024 -0.00024 2.07949 R14 2.60745 0.00365 0.00000 0.02750 0.02681 2.63426 R15 2.07961 0.00000 0.00000 -0.00088 -0.00088 2.07873 R16 2.07813 -0.00002 0.00000 -0.00157 -0.00157 2.07656 A1 2.06889 -0.00017 0.00000 -0.00717 -0.00721 2.06168 A2 2.09012 -0.00050 0.00000 -0.00414 -0.00395 2.08617 A3 2.11175 0.00067 0.00000 0.01388 0.01348 2.12524 A4 2.06512 0.00006 0.00000 0.00438 0.00452 2.06964 A5 2.11893 0.00002 0.00000 -0.00831 -0.00886 2.11007 A6 2.08589 -0.00005 0.00000 0.00590 0.00610 2.09200 A7 2.08900 0.00017 0.00000 0.00384 0.00433 2.09333 A8 1.74349 0.00010 0.00000 -0.01774 -0.02040 1.72309 A9 2.12151 -0.00034 0.00000 -0.01565 -0.01573 2.10577 A10 1.76958 -0.00008 0.00000 0.01330 0.01499 1.78456 A11 2.00216 0.00008 0.00000 0.01439 0.01424 2.01640 A12 1.54706 0.00019 0.00000 -0.00150 -0.00149 1.54557 A13 2.09678 -0.00014 0.00000 -0.01763 -0.01719 2.07959 A14 1.72263 0.00077 0.00000 0.03173 0.02943 1.75206 A15 2.10825 0.00016 0.00000 0.01839 0.01851 2.12676 A16 1.77713 -0.00052 0.00000 -0.03307 -0.03114 1.74599 A17 2.00821 -0.00009 0.00000 0.00366 0.00329 2.01150 A18 1.55926 -0.00010 0.00000 -0.00924 -0.00978 1.54948 A19 1.60539 0.00022 0.00000 -0.05557 -0.05313 1.55226 A20 1.54630 0.00099 0.00000 0.05917 0.06141 1.60770 A21 1.92075 -0.00113 0.00000 0.00352 -0.00221 1.91854 A22 2.01332 -0.00015 0.00000 -0.00058 0.00017 2.01349 A23 2.09975 -0.00023 0.00000 0.00605 0.00608 2.10582 A24 2.09007 0.00038 0.00000 -0.00811 -0.00838 2.08169 A25 1.91883 -0.00029 0.00000 -0.00257 -0.00805 1.91078 A26 1.58391 0.00003 0.00000 -0.03777 -0.03557 1.54834 A27 1.57514 0.00017 0.00000 0.05025 0.05250 1.62764 A28 2.08898 0.00030 0.00000 0.00042 0.00039 2.08937 A29 2.09894 -0.00012 0.00000 -0.01039 -0.01019 2.08875 A30 2.01324 -0.00015 0.00000 0.00642 0.00670 2.01994 D1 0.00989 -0.00001 0.00000 0.00214 0.00192 0.01181 D2 2.97647 0.00015 0.00000 0.01566 0.01451 2.99098 D3 -2.96258 -0.00002 0.00000 -0.01477 -0.01416 -2.97674 D4 0.00400 0.00015 0.00000 -0.00124 -0.00157 0.00242 D5 -0.01692 0.00025 0.00000 -0.07412 -0.07454 -0.09146 D6 -1.92240 0.00042 0.00000 -0.04881 -0.04993 -1.97233 D7 2.71230 0.00003 0.00000 -0.06091 -0.06072 2.65158 D8 2.95352 0.00029 0.00000 -0.05728 -0.05852 2.89500 D9 1.04804 0.00046 0.00000 -0.03197 -0.03390 1.01414 D10 -0.60044 0.00007 0.00000 -0.04407 -0.04470 -0.64514 D11 -2.94081 -0.00035 0.00000 -0.03894 -0.03777 -2.97858 D12 -1.03350 -0.00032 0.00000 -0.03312 -0.03155 -1.06504 D13 0.61623 -0.00011 0.00000 -0.04959 -0.04914 0.56709 D14 0.02372 -0.00017 0.00000 -0.02543 -0.02520 -0.00148 D15 1.93104 -0.00014 0.00000 -0.01961 -0.01898 1.91206 D16 -2.70242 0.00007 0.00000 -0.03608 -0.03657 -2.73900 D17 0.84712 -0.00022 0.00000 0.14918 0.14908 0.99620 D18 2.97851 0.00005 0.00000 0.13252 0.13290 3.11141 D19 -1.29133 -0.00010 0.00000 0.13936 0.13898 -1.15235 D20 2.99792 -0.00004 0.00000 0.15154 0.15143 -3.13383 D21 -1.15387 0.00023 0.00000 0.13488 0.13526 -1.01861 D22 0.85948 0.00008 0.00000 0.14172 0.14133 1.00081 D23 -1.27899 0.00008 0.00000 0.16683 0.16678 -1.11221 D24 0.85241 0.00035 0.00000 0.15017 0.15060 1.00301 D25 2.86576 0.00020 0.00000 0.15700 0.15668 3.02243 D26 1.19287 -0.00005 0.00000 0.13981 0.14036 1.33323 D27 -3.07750 -0.00018 0.00000 0.14140 0.14069 -2.93682 D28 -0.96046 0.00042 0.00000 0.15771 0.15755 -0.80290 D29 -0.96141 -0.00001 0.00000 0.15817 0.15889 -0.80252 D30 1.05140 -0.00014 0.00000 0.15976 0.15922 1.21062 D31 -3.11474 0.00047 0.00000 0.17606 0.17609 -2.93865 D32 -2.97714 0.00015 0.00000 0.15938 0.15984 -2.81729 D33 -0.96432 0.00002 0.00000 0.16098 0.16017 -0.80415 D34 1.15272 0.00062 0.00000 0.17728 0.17704 1.32976 D35 0.06576 -0.00042 0.00000 -0.17694 -0.17668 -0.11092 D36 -1.72983 -0.00041 0.00000 -0.12799 -0.12721 -1.85704 D37 1.85531 -0.00045 0.00000 -0.12050 -0.12108 1.73423 D38 -1.76390 0.00021 0.00000 -0.11179 -0.11094 -1.87483 D39 2.72370 0.00022 0.00000 -0.06285 -0.06147 2.66223 D40 0.02565 0.00018 0.00000 -0.05535 -0.05534 -0.02969 D41 1.81610 0.00027 0.00000 -0.10479 -0.10543 1.71066 D42 0.02050 0.00027 0.00000 -0.05584 -0.05596 -0.03546 D43 -2.67754 0.00023 0.00000 -0.04835 -0.04984 -2.72738 Item Value Threshold Converged? Maximum Force 0.004296 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.284075 0.001800 NO RMS Displacement 0.080354 0.001200 NO Predicted change in Energy=-9.489377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.769148 0.695604 -0.117825 2 1 0 -4.837079 0.725604 0.152717 3 6 0 -3.001926 1.843509 0.099425 4 1 0 -3.489043 2.727072 0.541424 5 6 0 -1.629942 1.817928 -0.050267 6 1 0 -1.027657 2.678232 0.270019 7 6 0 -3.198788 -0.493970 -0.482418 8 1 0 -3.793830 -1.415705 -0.415872 9 6 0 -1.866942 -0.794764 1.144922 10 1 0 -2.723540 -1.098079 1.763326 11 1 0 -1.349113 -1.613399 0.622806 12 6 0 -1.175855 0.384786 1.417443 13 1 0 -0.115218 0.472010 1.139103 14 1 0 -1.507705 1.031836 2.241284 15 1 0 -2.337222 -0.539740 -1.165385 16 1 0 -1.159168 1.161136 -0.797507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102075 0.000000 3 C 1.397681 2.149497 0.000000 4 H 2.154050 2.444211 1.101513 0.000000 5 C 2.416688 3.394128 1.380363 2.152417 0.000000 6 H 3.405438 4.282314 2.150257 2.476786 1.097931 7 C 1.368695 2.138867 2.416838 3.392288 2.827173 8 H 2.132385 2.448849 3.393393 4.262853 3.908000 9 C 2.726557 3.481048 3.056426 3.924124 2.882846 10 H 2.801664 3.222875 3.391018 4.087887 3.603911 11 H 3.425872 4.225852 3.867290 4.840002 3.507976 12 C 3.029657 3.888476 2.683203 3.406545 2.101015 13 H 3.870538 4.830449 3.360807 4.101856 2.349571 14 H 3.285205 3.942159 2.734789 3.112724 2.425714 15 H 2.161913 3.096413 2.778750 3.861600 2.702283 16 H 2.736911 3.823564 2.160064 3.110179 1.100624 6 7 8 9 10 6 H 0.000000 7 C 3.916994 0.000000 8 H 4.988234 1.099135 0.000000 9 C 3.678526 2.124271 2.556275 0.000000 10 H 4.400740 2.373641 2.448532 1.099174 0.000000 11 H 4.318089 2.428156 2.663564 1.100417 1.858868 12 C 2.568743 2.911004 3.668324 1.393989 2.171141 13 H 2.540721 3.615364 4.417420 2.161779 3.107761 14 H 2.612844 3.550549 4.275196 2.160446 2.498647 15 H 3.759080 1.100380 1.857631 2.371438 3.006381 16 H 1.859701 2.645507 3.705023 2.845965 3.756218 11 12 13 14 15 11 H 0.000000 12 C 2.157362 0.000000 13 H 2.477497 1.100015 0.000000 14 H 3.105139 1.098868 1.862049 0.000000 15 H 2.307971 2.979013 3.357321 3.842309 0.000000 16 H 3.122725 2.347126 2.305468 3.061445 2.101457 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 1.275833 -0.652072 -0.288790 2 1 0 1.906257 -1.141909 -1.048524 3 6 0 1.225788 0.744646 -0.275082 4 1 0 1.806896 1.300197 -1.028081 5 6 0 0.325299 1.413816 0.529115 6 1 0 0.191266 2.497812 0.417578 7 6 0 0.440004 -1.410689 0.485299 8 1 0 0.346993 -2.486029 0.277712 9 6 0 -1.448453 -0.733998 -0.213520 10 1 0 -1.309551 -1.343776 -1.117433 11 1 0 -1.978080 -1.230659 0.613366 12 6 0 -1.455975 0.657906 -0.289374 13 1 0 -2.016790 1.241504 0.455563 14 1 0 -1.293733 1.150865 -1.257971 15 1 0 0.148704 -1.101675 1.500430 16 1 0 0.023063 0.996022 1.501471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3846553 3.8767311 2.4575058 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 142.2978433946 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001834 0.000400 0.005041 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112453373745 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 -0.007325192 0.015707822 0.003795788 2 1 -0.000345163 -0.000005348 0.001699735 3 6 -0.003796809 0.000487688 -0.001744603 4 1 -0.000073973 -0.000053037 0.000048123 5 6 0.001619318 -0.001528524 0.001729938 6 1 0.000830640 0.000005236 -0.000012570 7 6 0.007434089 -0.015144166 -0.002024487 8 1 0.000049081 -0.001303049 -0.002409468 9 6 0.004464620 0.009301522 0.000819623 10 1 0.000969080 0.000778760 0.001042403 11 1 -0.000837090 0.000365397 -0.000158019 12 6 -0.005257310 -0.009232189 -0.002801199 13 1 0.000584939 -0.000737648 0.001207727 14 1 0.000146612 0.000281328 -0.000192253 15 1 0.000507533 -0.000203535 0.000374291 16 1 0.001029623 0.001279745 -0.001375029 ------------------------------------------------------------------- Cartesian Forces: Max 0.015707822 RMS 0.004279845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016859587 RMS 0.002258099 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 12 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10350 0.00127 0.00508 0.01160 0.01536 Eigenvalues --- 0.01615 0.01853 0.02505 0.02507 0.02760 Eigenvalues --- 0.03229 0.03580 0.03758 0.04220 0.04706 Eigenvalues --- 0.05157 0.05412 0.05648 0.05820 0.06393 Eigenvalues --- 0.07028 0.07617 0.08748 0.10139 0.10408 Eigenvalues --- 0.11418 0.14773 0.16803 0.37013 0.38171 Eigenvalues --- 0.38618 0.38685 0.38878 0.39684 0.40365 Eigenvalues --- 0.40802 0.41444 0.42010 0.44222 0.49451 Eigenvalues --- 0.57633 0.76759 Eigenvectors required to have negative eigenvalues: R7 R10 D39 D43 R3 1 0.60413 0.58965 0.15709 -0.15402 -0.15258 R14 D10 R5 D7 D16 1 -0.15156 0.14236 -0.13935 0.13190 -0.12749 RFO step: Lambda0=4.160822255D-05 Lambda=-1.43585346D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02769798 RMS(Int)= 0.00043687 Iteration 2 RMS(Cart)= 0.00050838 RMS(Int)= 0.00012876 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08262 0.00075 0.00000 -0.00047 -0.00047 2.08215 R2 2.64123 -0.00126 0.00000 -0.00218 -0.00209 2.63915 R3 2.58646 0.01686 0.00000 0.02965 0.02975 2.61621 R4 2.08156 0.00001 0.00000 0.00044 0.00044 2.08200 R5 2.60851 0.00382 0.00000 0.00364 0.00364 2.61215 R6 2.07479 0.00046 0.00000 0.00179 0.00179 2.07658 R7 3.97034 0.00090 0.00000 0.02720 0.02719 3.99753 R8 2.07988 0.00061 0.00000 0.00086 0.00086 2.08074 R9 2.07706 0.00092 0.00000 0.00012 0.00012 2.07718 R10 4.01429 -0.00039 0.00000 0.00065 0.00059 4.01488 R11 2.07942 0.00017 0.00000 0.00012 0.00012 2.07953 R12 2.07714 -0.00038 0.00000 0.00044 0.00044 2.07758 R13 2.07949 -0.00059 0.00000 -0.00006 -0.00006 2.07942 R14 2.63426 -0.00974 0.00000 -0.02335 -0.02344 2.61082 R15 2.07873 0.00020 0.00000 0.00114 0.00114 2.07986 R16 2.07656 -0.00002 0.00000 0.00120 0.00120 2.07776 A1 2.06168 0.00048 0.00000 0.00654 0.00646 2.06814 A2 2.08617 0.00116 0.00000 0.00120 0.00116 2.08733 A3 2.12524 -0.00180 0.00000 -0.00955 -0.00954 2.11570 A4 2.06964 -0.00025 0.00000 -0.00274 -0.00274 2.06690 A5 2.11007 -0.00004 0.00000 0.00376 0.00367 2.11375 A6 2.09200 0.00014 0.00000 -0.00280 -0.00280 2.08919 A7 2.09333 -0.00039 0.00000 0.00054 0.00064 2.09397 A8 1.72309 0.00021 0.00000 0.00966 0.00934 1.73242 A9 2.10577 0.00082 0.00000 0.01023 0.01012 2.11589 A10 1.78456 0.00028 0.00000 -0.01132 -0.01119 1.77338 A11 2.01640 -0.00069 0.00000 -0.01355 -0.01354 2.00287 A12 1.54557 0.00024 0.00000 0.00875 0.00871 1.55429 A13 2.07959 0.00057 0.00000 0.00864 0.00858 2.08817 A14 1.75206 -0.00199 0.00000 -0.00508 -0.00529 1.74677 A15 2.12676 0.00026 0.00000 -0.00681 -0.00683 2.11993 A16 1.74599 0.00203 0.00000 0.02238 0.02250 1.76849 A17 2.01150 -0.00078 0.00000 -0.00660 -0.00659 2.00491 A18 1.54948 -0.00014 0.00000 -0.00558 -0.00567 1.54381 A19 1.55226 0.00004 0.00000 0.01853 0.01877 1.57104 A20 1.60770 -0.00176 0.00000 -0.02355 -0.02325 1.58445 A21 1.91854 0.00251 0.00000 0.00331 0.00274 1.92127 A22 2.01349 0.00037 0.00000 -0.00049 -0.00039 2.01311 A23 2.10582 -0.00069 0.00000 -0.00624 -0.00627 2.09956 A24 2.08169 -0.00005 0.00000 0.00720 0.00719 2.08888 A25 1.91078 0.00159 0.00000 0.00544 0.00488 1.91566 A26 1.54834 0.00045 0.00000 0.01568 0.01582 1.56415 A27 1.62764 -0.00124 0.00000 -0.02980 -0.02951 1.59812 A28 2.08937 -0.00084 0.00000 0.00338 0.00333 2.09270 A29 2.08875 0.00050 0.00000 0.00884 0.00882 2.09757 A30 2.01994 -0.00005 0.00000 -0.00934 -0.00926 2.01068 D1 0.01181 0.00005 0.00000 -0.00013 -0.00019 0.01162 D2 2.99098 -0.00094 0.00000 -0.01295 -0.01310 2.97788 D3 -2.97674 0.00112 0.00000 0.01338 0.01340 -2.96334 D4 0.00242 0.00013 0.00000 0.00056 0.00050 0.00292 D5 -0.09146 0.00112 0.00000 0.05066 0.05062 -0.04084 D6 -1.97233 -0.00025 0.00000 0.02379 0.02363 -1.94869 D7 2.65158 0.00112 0.00000 0.03537 0.03536 2.68694 D8 2.89500 -0.00002 0.00000 0.03740 0.03732 2.93232 D9 1.01414 -0.00140 0.00000 0.01053 0.01033 1.02446 D10 -0.64514 -0.00003 0.00000 0.02212 0.02206 -0.62308 D11 -2.97858 0.00098 0.00000 0.02052 0.02061 -2.95797 D12 -1.06504 0.00132 0.00000 0.01344 0.01351 -1.05153 D13 0.56709 0.00188 0.00000 0.03152 0.03157 0.59866 D14 -0.00148 -0.00006 0.00000 0.00755 0.00756 0.00608 D15 1.91206 0.00028 0.00000 0.00047 0.00046 1.91252 D16 -2.73900 0.00084 0.00000 0.01855 0.01852 -2.72047 D17 0.99620 0.00097 0.00000 -0.04549 -0.04552 0.95068 D18 3.11141 0.00055 0.00000 -0.03456 -0.03447 3.07694 D19 -1.15235 0.00052 0.00000 -0.04317 -0.04323 -1.19558 D20 -3.13383 0.00072 0.00000 -0.04513 -0.04517 3.10419 D21 -1.01861 0.00030 0.00000 -0.03419 -0.03412 -1.05273 D22 1.00081 0.00027 0.00000 -0.04280 -0.04288 0.95793 D23 -1.11221 0.00009 0.00000 -0.05790 -0.05796 -1.17017 D24 1.00301 -0.00033 0.00000 -0.04696 -0.04691 0.95610 D25 3.02243 -0.00037 0.00000 -0.05557 -0.05567 2.96677 D26 1.33323 -0.00043 0.00000 -0.04743 -0.04735 1.28588 D27 -2.93682 -0.00006 0.00000 -0.04726 -0.04734 -2.98415 D28 -0.80290 -0.00023 0.00000 -0.04909 -0.04913 -0.85203 D29 -0.80252 -0.00107 0.00000 -0.06237 -0.06231 -0.86483 D30 1.21062 -0.00069 0.00000 -0.06220 -0.06230 1.14832 D31 -2.93865 -0.00086 0.00000 -0.06403 -0.06409 -3.00275 D32 -2.81729 -0.00037 0.00000 -0.05597 -0.05588 -2.87317 D33 -0.80415 0.00000 0.00000 -0.05580 -0.05586 -0.86002 D34 1.32976 -0.00017 0.00000 -0.05763 -0.05766 1.27210 D35 -0.11092 0.00113 0.00000 0.05562 0.05560 -0.05532 D36 -1.85704 -0.00006 0.00000 0.03113 0.03116 -1.82588 D37 1.73423 0.00092 0.00000 0.02631 0.02620 1.76043 D38 -1.87483 -0.00027 0.00000 0.03308 0.03317 -1.84166 D39 2.66223 -0.00147 0.00000 0.00858 0.00873 2.67096 D40 -0.02969 -0.00048 0.00000 0.00377 0.00377 -0.02591 D41 1.71066 0.00058 0.00000 0.03196 0.03187 1.74254 D42 -0.03546 -0.00062 0.00000 0.00746 0.00743 -0.02803 D43 -2.72738 0.00036 0.00000 0.00265 0.00247 -2.72490 Item Value Threshold Converged? Maximum Force 0.016860 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.085615 0.001800 NO RMS Displacement 0.027696 0.001200 NO Predicted change in Energy=-7.459116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.778354 0.695531 -0.121455 2 1 0 -4.844536 0.712871 0.156001 3 6 0 -3.014380 1.844127 0.096489 4 1 0 -3.503903 2.721659 0.548316 5 6 0 -1.639889 1.825876 -0.048993 6 1 0 -1.040412 2.681886 0.290722 7 6 0 -3.186391 -0.501349 -0.487138 8 1 0 -3.774778 -1.429418 -0.460292 9 6 0 -1.878450 -0.788638 1.162292 10 1 0 -2.736198 -1.054753 1.796446 11 1 0 -1.392361 -1.632075 0.649286 12 6 0 -1.162775 0.367487 1.407165 13 1 0 -0.104177 0.430272 1.112574 14 1 0 -1.462399 1.040687 2.223215 15 1 0 -2.308377 -0.528974 -1.149934 16 1 0 -1.154797 1.196870 -0.811497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101828 0.000000 3 C 1.396577 2.152383 0.000000 4 H 2.151537 2.446719 1.101746 0.000000 5 C 2.419910 3.398612 1.382289 2.152615 0.000000 6 H 3.407612 4.285618 2.153164 2.477241 1.098877 7 C 1.384437 2.153463 2.423110 3.400111 2.828359 8 H 2.151798 2.472570 3.406509 4.280433 3.914570 9 C 2.731373 3.473444 3.059039 3.916790 2.891333 10 H 2.797843 3.203223 3.372053 4.050739 3.592431 11 H 3.421221 4.202334 3.875630 4.839814 3.536423 12 C 3.047219 3.903852 2.706802 3.429377 2.115404 13 H 3.884941 4.844161 3.391267 4.138475 2.378100 14 H 3.313646 3.977396 2.752657 3.130286 2.410592 15 H 2.172100 3.111229 2.771934 3.857454 2.684076 16 H 2.758722 3.845059 2.168277 3.113257 1.101080 6 7 8 9 10 6 H 0.000000 7 C 3.917049 0.000000 8 H 4.994357 1.099197 0.000000 9 C 3.675116 2.124585 2.576710 0.000000 10 H 4.370968 2.392422 2.512347 1.099409 0.000000 11 H 4.343120 2.405939 2.635933 1.100383 1.858810 12 C 2.572520 2.904871 3.679514 1.381585 2.156377 13 H 2.573275 3.595419 4.405187 2.153197 3.098469 14 H 2.570240 3.563149 4.318532 2.155246 2.489088 15 H 3.740701 1.100441 1.853844 2.366147 3.023347 16 H 1.852902 2.667682 3.726262 2.891670 3.791042 11 12 13 14 15 11 H 0.000000 12 C 2.150660 0.000000 13 H 2.475345 1.100616 0.000000 14 H 3.102549 1.099504 1.857659 0.000000 15 H 2.300676 2.941904 3.301150 3.815448 0.000000 16 H 3.192687 2.368629 2.322397 3.054258 2.103288 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 1.271153 -0.678613 -0.289062 2 1 0 1.881388 -1.188850 -1.051490 3 6 0 1.248411 0.717742 -0.278832 4 1 0 1.833045 1.257369 -1.040966 5 6 0 0.360149 1.411707 0.521246 6 1 0 0.235716 2.495766 0.391387 7 6 0 0.403561 -1.416225 0.498262 8 1 0 0.302742 -2.497762 0.329896 9 6 0 -1.459541 -0.704475 -0.233942 10 1 0 -1.318660 -1.284627 -1.157130 11 1 0 -1.993735 -1.226997 0.573802 12 6 0 -1.458069 0.676596 -0.271616 13 1 0 -2.012018 1.246844 0.489510 14 1 0 -1.291526 1.203463 -1.222187 15 1 0 0.106255 -1.074208 1.501060 16 1 0 0.062817 1.028614 1.509786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3840914 3.8449400 2.4475642 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 142.1518204466 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.000648 0.000106 0.009450 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111744172596 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.001069222 -0.002619332 -0.001071048 2 1 0.000245338 -0.000196447 0.000618834 3 6 0.000310229 -0.000057382 -0.000359717 4 1 0.000036281 0.000092299 -0.000071183 5 6 0.000053921 0.000085379 0.000318243 6 1 0.000019825 0.000005341 0.000037242 7 6 -0.001185358 0.001739466 0.001146981 8 1 0.000192354 0.000030953 -0.000519014 9 6 -0.001290187 -0.000916918 -0.000543169 10 1 -0.000008685 0.000169788 0.000148131 11 1 -0.000398873 -0.000186034 0.000043034 12 6 0.001135468 0.001424745 -0.000206044 13 1 0.000064153 -0.000004352 0.000106503 14 1 -0.000102121 -0.000074104 0.000095616 15 1 0.000014963 0.000342963 0.000214050 16 1 -0.000156531 0.000163636 0.000041540 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619332 RMS 0.000687833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002657754 RMS 0.000378642 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 11 12 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10485 -0.00246 0.00876 0.01370 0.01532 Eigenvalues --- 0.01741 0.01852 0.02500 0.02544 0.02757 Eigenvalues --- 0.03232 0.03626 0.03772 0.04387 0.04752 Eigenvalues --- 0.05180 0.05447 0.05689 0.05835 0.06421 Eigenvalues --- 0.07033 0.07625 0.08844 0.10136 0.10379 Eigenvalues --- 0.11326 0.14939 0.16867 0.37024 0.38192 Eigenvalues --- 0.38676 0.38731 0.38894 0.39791 0.40397 Eigenvalues --- 0.40797 0.41472 0.42010 0.44353 0.50242 Eigenvalues --- 0.57570 0.76959 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R3 D43 1 -0.60132 -0.58882 -0.16089 0.15864 0.15247 R14 R5 D10 D16 D7 1 0.14728 0.14547 -0.14089 0.12780 -0.12738 RFO step: Lambda0=1.007556399D-07 Lambda=-2.68949183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07833140 RMS(Int)= 0.00307633 Iteration 2 RMS(Cart)= 0.00388031 RMS(Int)= 0.00110150 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00110150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 -0.00008 0.00000 0.00088 0.00088 2.08304 R2 2.63915 0.00055 0.00000 0.00801 0.00871 2.64786 R3 2.61621 -0.00266 0.00000 -0.03954 -0.03986 2.57634 R4 2.08200 0.00003 0.00000 0.00137 0.00137 2.08337 R5 2.61215 -0.00028 0.00000 -0.00764 -0.00659 2.60556 R6 2.07658 0.00003 0.00000 0.00124 0.00124 2.07781 R7 3.99753 -0.00029 0.00000 0.01217 0.01209 4.00962 R8 2.08074 -0.00019 0.00000 -0.00313 -0.00313 2.07761 R9 2.07718 -0.00014 0.00000 -0.00228 -0.00228 2.07490 R10 4.01488 -0.00053 0.00000 -0.04933 -0.04970 3.96518 R11 2.07953 -0.00013 0.00000 0.00316 0.00316 2.08269 R12 2.07758 0.00005 0.00000 -0.00012 -0.00012 2.07747 R13 2.07942 -0.00005 0.00000 -0.00117 -0.00117 2.07826 R14 2.61082 0.00152 0.00000 0.02317 0.02241 2.63323 R15 2.07986 0.00003 0.00000 -0.00232 -0.00232 2.07755 R16 2.07776 0.00005 0.00000 0.00004 0.00004 2.07781 A1 2.06814 -0.00022 0.00000 -0.01451 -0.01382 2.05432 A2 2.08733 -0.00032 0.00000 0.00072 0.00155 2.08889 A3 2.11570 0.00054 0.00000 0.01229 0.01063 2.12633 A4 2.06690 0.00001 0.00000 -0.00522 -0.00517 2.06173 A5 2.11375 0.00017 0.00000 0.01036 0.01008 2.12383 A6 2.08919 -0.00018 0.00000 -0.00604 -0.00593 2.08326 A7 2.09397 0.00027 0.00000 -0.00491 -0.00483 2.08915 A8 1.73242 -0.00044 0.00000 0.00237 0.00026 1.73268 A9 2.11589 -0.00022 0.00000 0.00364 0.00391 2.11980 A10 1.77338 0.00006 0.00000 -0.00569 -0.00437 1.76901 A11 2.00287 -0.00002 0.00000 0.00475 0.00462 2.00748 A12 1.55429 0.00031 0.00000 -0.00500 -0.00474 1.54955 A13 2.08817 0.00011 0.00000 0.02190 0.02306 2.11123 A14 1.74677 -0.00023 0.00000 -0.04157 -0.04358 1.70319 A15 2.11993 -0.00010 0.00000 -0.01951 -0.02006 2.09987 A16 1.76849 0.00009 0.00000 0.02321 0.02478 1.79327 A17 2.00491 -0.00003 0.00000 -0.00176 -0.00214 2.00277 A18 1.54381 0.00019 0.00000 0.01668 0.01630 1.56011 A19 1.57104 -0.00003 0.00000 0.05063 0.05338 1.62442 A20 1.58445 -0.00012 0.00000 -0.03874 -0.03737 1.54708 A21 1.92127 0.00011 0.00000 -0.00702 -0.01214 1.90913 A22 2.01311 -0.00007 0.00000 0.00591 0.00627 2.01937 A23 2.09956 -0.00008 0.00000 -0.00875 -0.00902 2.09053 A24 2.08888 0.00016 0.00000 0.00145 0.00183 2.09071 A25 1.91566 -0.00028 0.00000 0.01971 0.01481 1.93047 A26 1.56415 0.00006 0.00000 0.02046 0.02291 1.58707 A27 1.59812 0.00026 0.00000 -0.03761 -0.03614 1.56198 A28 2.09270 0.00025 0.00000 -0.00279 -0.00299 2.08971 A29 2.09757 -0.00027 0.00000 -0.00820 -0.00753 2.09003 A30 2.01068 0.00001 0.00000 0.01038 0.01037 2.02105 D1 0.01162 -0.00018 0.00000 -0.03650 -0.03657 -0.02495 D2 2.97788 -0.00019 0.00000 -0.04302 -0.04376 2.93412 D3 -2.96334 -0.00012 0.00000 -0.02618 -0.02579 -2.98913 D4 0.00292 -0.00013 0.00000 -0.03270 -0.03298 -0.03006 D5 -0.04084 0.00030 0.00000 0.08750 0.08721 0.04638 D6 -1.94869 0.00030 0.00000 0.07848 0.07790 -1.87080 D7 2.68694 0.00024 0.00000 0.08904 0.08922 2.77617 D8 2.93232 0.00025 0.00000 0.07566 0.07481 3.00713 D9 1.02446 0.00025 0.00000 0.06664 0.06550 1.08996 D10 -0.62308 0.00019 0.00000 0.07720 0.07682 -0.54626 D11 -2.95797 0.00001 0.00000 0.05795 0.05889 -2.89908 D12 -1.05153 -0.00011 0.00000 0.05079 0.05199 -0.99954 D13 0.59866 -0.00006 0.00000 0.04710 0.04734 0.64600 D14 0.00608 0.00003 0.00000 0.05146 0.05172 0.05780 D15 1.91252 -0.00010 0.00000 0.04430 0.04481 1.95733 D16 -2.72047 -0.00004 0.00000 0.04061 0.04016 -2.68031 D17 0.95068 -0.00041 0.00000 -0.15081 -0.15072 0.79996 D18 3.07694 -0.00017 0.00000 -0.14103 -0.14046 2.93648 D19 -1.19558 -0.00015 0.00000 -0.13030 -0.13015 -1.32573 D20 3.10419 -0.00025 0.00000 -0.15713 -0.15724 2.94695 D21 -1.05273 -0.00002 0.00000 -0.14734 -0.14698 -1.19971 D22 0.95793 0.00000 0.00000 -0.13661 -0.13667 0.82127 D23 -1.17017 -0.00020 0.00000 -0.15380 -0.15386 -1.32403 D24 0.95610 0.00004 0.00000 -0.14401 -0.14360 0.81250 D25 2.96677 0.00005 0.00000 -0.13329 -0.13329 2.83347 D26 1.28588 -0.00012 0.00000 -0.13714 -0.13608 1.14980 D27 -2.98415 -0.00019 0.00000 -0.13072 -0.13045 -3.11460 D28 -0.85203 -0.00004 0.00000 -0.14792 -0.14672 -0.99875 D29 -0.86483 -0.00018 0.00000 -0.15389 -0.15332 -1.01816 D30 1.14832 -0.00025 0.00000 -0.14747 -0.14769 1.00063 D31 -3.00275 -0.00011 0.00000 -0.16467 -0.16396 3.11648 D32 -2.87317 -0.00020 0.00000 -0.15706 -0.15679 -3.02996 D33 -0.86002 -0.00027 0.00000 -0.15063 -0.15116 -1.01117 D34 1.27210 -0.00012 0.00000 -0.16783 -0.16743 1.10467 D35 -0.05532 -0.00005 0.00000 0.16184 0.16289 0.10758 D36 -1.82588 -0.00007 0.00000 0.12460 0.12568 -1.70021 D37 1.76043 -0.00006 0.00000 0.12357 0.12346 1.88389 D38 -1.84166 -0.00005 0.00000 0.10708 0.10837 -1.73329 D39 2.67096 -0.00007 0.00000 0.06984 0.07115 2.74211 D40 -0.02591 -0.00005 0.00000 0.06881 0.06894 0.04303 D41 1.74254 -0.00006 0.00000 0.10915 0.10916 1.85169 D42 -0.02803 -0.00007 0.00000 0.07191 0.07194 0.04391 D43 -2.72490 -0.00006 0.00000 0.07088 0.06973 -2.65518 Item Value Threshold Converged? Maximum Force 0.002658 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.269831 0.001800 NO RMS Displacement 0.078430 0.001200 NO Predicted change in Energy=-1.323595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.753928 0.651881 -0.119095 2 1 0 -4.810741 0.641932 0.194121 3 6 0 -3.021791 1.827057 0.095987 4 1 0 -3.542610 2.689229 0.544156 5 6 0 -1.649678 1.859850 -0.035651 6 1 0 -1.085220 2.718390 0.355841 7 6 0 -3.152474 -0.509924 -0.502712 8 1 0 -3.716927 -1.450715 -0.546160 9 6 0 -1.946897 -0.771307 1.194657 10 1 0 -2.810577 -0.924522 1.857338 11 1 0 -1.535150 -1.679158 0.730163 12 6 0 -1.135746 0.349158 1.362817 13 1 0 -0.100681 0.333458 0.992611 14 1 0 -1.339999 1.052474 2.182932 15 1 0 -2.245654 -0.486572 -1.128638 16 1 0 -1.134105 1.280829 -0.815170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102296 0.000000 3 C 1.401186 2.148137 0.000000 4 H 2.152984 2.433537 1.102473 0.000000 5 C 2.427761 3.395356 1.378804 2.146448 0.000000 6 H 3.408523 4.268177 2.147628 2.464768 1.099531 7 C 1.363343 2.135931 2.415989 3.388616 2.844710 8 H 2.145849 2.474595 3.411650 4.284660 3.936240 9 C 2.648919 3.346628 3.018935 3.865845 2.919758 10 H 2.698379 3.036565 3.273860 3.914015 3.561436 11 H 3.328357 4.050222 3.860806 4.811164 3.622729 12 C 3.023671 3.867448 2.710390 3.455305 2.121799 13 H 3.831906 4.787213 3.401126 4.194955 2.405533 14 H 3.359592 4.021189 2.789937 3.196256 2.381149 15 H 2.142462 3.098852 2.730380 3.816548 2.656220 16 H 2.782727 3.865813 2.166086 3.103587 1.099423 6 7 8 9 10 6 H 0.000000 7 C 3.928443 0.000000 8 H 5.012078 1.097990 0.000000 9 C 3.691082 2.098285 2.573917 0.000000 10 H 4.301414 2.420459 2.622051 1.099347 0.000000 11 H 4.436325 2.345810 2.537980 1.099766 1.861912 12 C 2.574843 2.878440 3.680521 1.393444 2.161452 13 H 2.657573 3.501532 4.316055 2.160982 3.110275 14 H 2.485649 3.597060 4.400419 2.161294 2.485383 15 H 3.717804 1.102112 1.852971 2.359667 3.070341 16 H 1.854788 2.716291 3.768908 2.985179 3.849212 11 12 13 14 15 11 H 0.000000 12 C 2.161907 0.000000 13 H 2.485398 1.099390 0.000000 14 H 3.100070 1.099528 1.862729 0.000000 15 H 2.319961 2.852664 3.126189 3.762362 0.000000 16 H 3.363096 2.368891 2.287696 3.013828 2.111281 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 1.144235 -0.832057 -0.277472 2 1 0 1.648802 -1.419429 -1.061986 3 6 0 1.314354 0.558665 -0.294013 4 1 0 1.961465 0.993912 -1.073279 5 6 0 0.540957 1.392238 0.485802 6 1 0 0.535467 2.473729 0.287513 7 6 0 0.230231 -1.435026 0.534765 8 1 0 0.019380 -2.509113 0.448375 9 6 0 -1.490456 -0.557997 -0.285512 10 1 0 -1.361284 -1.066947 -1.251354 11 1 0 -2.090090 -1.097978 0.461712 12 6 0 -1.381306 0.829336 -0.214251 13 1 0 -1.861149 1.372250 0.612583 14 1 0 -1.206970 1.410722 -1.131071 15 1 0 -0.023895 -0.992003 1.511393 16 1 0 0.230183 1.103904 1.500204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3452945 3.9274644 2.4727179 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 142.4093598749 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998384 0.004614 -0.002409 0.056591 Ang= 6.52 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) = 0.112727268754 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010704364 0.021953282 0.004970526 2 1 -0.001027258 0.000600392 -0.000663026 3 6 -0.004866924 -0.001035144 0.001429607 4 1 -0.000090645 -0.000517185 0.000617021 5 6 0.002077804 -0.001080273 0.000157561 6 1 0.000208466 0.000185587 -0.001189491 7 6 0.011100227 -0.015290464 -0.006777687 8 1 -0.000213605 -0.000773926 0.000993574 9 6 0.008300777 0.007804158 0.001072078 10 1 0.000354526 -0.000162256 -0.000108327 11 1 0.000699782 -0.000661690 0.001011843 12 6 -0.006789314 -0.008126403 -0.000401065 13 1 0.000001430 -0.000092509 0.000499989 14 1 0.000345763 -0.000461047 0.000046863 15 1 0.000139726 -0.001628028 -0.001378266 16 1 0.000463608 -0.000714495 -0.000281201 ------------------------------------------------------------------- Cartesian Forces: Max 0.021953282 RMS 0.005231052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021872815 RMS 0.002810811 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 10 11 18 19 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 --- -0.10550 0.00112 0.00960 0.01264 0.01500 Eigenvalues --- 0.01693 0.01945 0.02479 0.02574 0.02835 Eigenvalues --- 0.03223 0.03604 0.03786 0.04311 0.04743 Eigenvalues --- 0.05205 0.05461 0.05625 0.05915 0.06467 Eigenvalues --- 0.07035 0.07671 0.08901 0.10217 0.10371 Eigenvalues --- 0.11143 0.15418 0.17018 0.37063 0.38254 Eigenvalues --- 0.38681 0.38854 0.39122 0.40121 0.40493 Eigenvalues --- 0.40883 0.41529 0.42011 0.45030 0.52266 Eigenvalues --- 0.57819 0.77405 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R14 D43 1 -0.60266 -0.59164 -0.16401 0.15235 0.15074 R5 R3 D16 D10 D13 1 0.14659 0.13884 0.13448 -0.12824 0.12084 RFO step: Lambda0=9.730968952D-06 Lambda=-2.03892434D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02418679 RMS(Int)= 0.00027471 Iteration 2 RMS(Cart)= 0.00031361 RMS(Int)= 0.00012166 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08304 0.00079 0.00000 -0.00100 -0.00100 2.08204 R2 2.64786 -0.00463 0.00000 -0.01012 -0.01000 2.63786 R3 2.57634 0.02187 0.00000 0.04352 0.04342 2.61976 R4 2.08337 -0.00011 0.00000 -0.00063 -0.00063 2.08274 R5 2.60556 0.00407 0.00000 0.00770 0.00792 2.61349 R6 2.07781 -0.00017 0.00000 -0.00057 -0.00057 2.07724 R7 4.00962 0.00166 0.00000 -0.00510 -0.00504 4.00458 R8 2.07761 0.00079 0.00000 0.00190 0.00190 2.07951 R9 2.07490 0.00073 0.00000 0.00073 0.00073 2.07563 R10 3.96518 0.00265 0.00000 0.03994 0.03979 4.00498 R11 2.08269 0.00086 0.00000 -0.00252 -0.00252 2.08017 R12 2.07747 -0.00032 0.00000 -0.00011 -0.00011 2.07736 R13 2.07826 0.00038 0.00000 0.00177 0.00177 2.08002 R14 2.63323 -0.00992 0.00000 -0.02214 -0.02226 2.61096 R15 2.07755 -0.00017 0.00000 0.00180 0.00180 2.07935 R16 2.07781 -0.00032 0.00000 0.00029 0.00029 2.07810 A1 2.05432 0.00131 0.00000 0.01394 0.01405 2.06837 A2 2.08889 0.00223 0.00000 0.00106 0.00120 2.09008 A3 2.12633 -0.00372 0.00000 -0.01533 -0.01557 2.11076 A4 2.06173 0.00004 0.00000 0.00474 0.00469 2.06642 A5 2.12383 -0.00089 0.00000 -0.00428 -0.00419 2.11964 A6 2.08326 0.00078 0.00000 0.00150 0.00140 2.08467 A7 2.08915 -0.00150 0.00000 -0.00131 -0.00136 2.08779 A8 1.73268 0.00254 0.00000 0.01741 0.01738 1.75006 A9 2.11980 0.00118 0.00000 0.00130 0.00134 2.12114 A10 1.76901 0.00007 0.00000 -0.00153 -0.00165 1.76735 A11 2.00748 -0.00004 0.00000 -0.00338 -0.00341 2.00407 A12 1.54955 -0.00166 0.00000 -0.00816 -0.00806 1.54149 A13 2.11123 -0.00050 0.00000 -0.01586 -0.01560 2.09563 A14 1.70319 0.00052 0.00000 0.02044 0.02039 1.72358 A15 2.09987 0.00097 0.00000 0.01124 0.01099 2.11086 A16 1.79327 0.00003 0.00000 -0.01981 -0.01976 1.77351 A17 2.00277 -0.00045 0.00000 0.00442 0.00441 2.00719 A18 1.56011 -0.00056 0.00000 0.00106 0.00089 1.56100 A19 1.62442 0.00046 0.00000 -0.02439 -0.02405 1.60037 A20 1.54708 -0.00006 0.00000 0.01022 0.01017 1.55725 A21 1.90913 0.00032 0.00000 0.00455 0.00422 1.91335 A22 2.01937 -0.00005 0.00000 -0.00840 -0.00837 2.01100 A23 2.09053 -0.00015 0.00000 0.00971 0.00956 2.10009 A24 2.09071 -0.00011 0.00000 0.00194 0.00204 2.09275 A25 1.93047 0.00154 0.00000 -0.00657 -0.00674 1.92373 A26 1.58707 0.00038 0.00000 -0.00025 -0.00006 1.58701 A27 1.56198 -0.00126 0.00000 0.01017 0.01009 1.57207 A28 2.08971 -0.00142 0.00000 -0.00303 -0.00304 2.08667 A29 2.09003 0.00113 0.00000 0.00654 0.00658 2.09662 A30 2.02105 -0.00001 0.00000 -0.00512 -0.00514 2.01591 D1 -0.02495 0.00014 0.00000 0.00698 0.00688 -0.01807 D2 2.93412 -0.00021 0.00000 0.01954 0.01947 2.95359 D3 -2.98913 0.00102 0.00000 0.00892 0.00875 -2.98038 D4 -0.03006 0.00067 0.00000 0.02147 0.02134 -0.00873 D5 0.04638 -0.00049 0.00000 -0.04760 -0.04763 -0.00126 D6 -1.87080 -0.00070 0.00000 -0.03177 -0.03178 -1.90258 D7 2.77617 -0.00052 0.00000 -0.04710 -0.04721 2.72896 D8 3.00713 -0.00150 0.00000 -0.04834 -0.04828 2.95885 D9 1.08996 -0.00171 0.00000 -0.03252 -0.03243 1.05753 D10 -0.54626 -0.00153 0.00000 -0.04785 -0.04785 -0.59411 D11 -2.89908 -0.00041 0.00000 -0.02948 -0.02954 -2.92862 D12 -0.99954 0.00079 0.00000 -0.02036 -0.02055 -1.02009 D13 0.64600 0.00065 0.00000 -0.01891 -0.01897 0.62703 D14 0.05780 -0.00084 0.00000 -0.01646 -0.01650 0.04130 D15 1.95733 0.00036 0.00000 -0.00733 -0.00751 1.94982 D16 -2.68031 0.00021 0.00000 -0.00589 -0.00593 -2.68624 D17 0.79996 0.00223 0.00000 0.03401 0.03399 0.83395 D18 2.93648 0.00124 0.00000 0.02887 0.02892 2.96540 D19 -1.32573 0.00120 0.00000 0.02389 0.02394 -1.30179 D20 2.94695 0.00152 0.00000 0.03813 0.03808 2.98503 D21 -1.19971 0.00053 0.00000 0.03299 0.03300 -1.16670 D22 0.82127 0.00049 0.00000 0.02801 0.02803 0.84929 D23 -1.32403 0.00114 0.00000 0.03283 0.03280 -1.29123 D24 0.81250 0.00014 0.00000 0.02770 0.02773 0.84023 D25 2.83347 0.00011 0.00000 0.02271 0.02275 2.85622 D26 1.14980 -0.00023 0.00000 0.02973 0.02990 1.17970 D27 -3.11460 -0.00028 0.00000 0.02183 0.02192 -3.09268 D28 -0.99875 -0.00036 0.00000 0.02881 0.02906 -0.96969 D29 -1.01816 0.00011 0.00000 0.04554 0.04563 -0.97253 D30 1.00063 0.00006 0.00000 0.03763 0.03765 1.03828 D31 3.11648 -0.00003 0.00000 0.04462 0.04478 -3.12192 D32 -3.02996 0.00070 0.00000 0.04261 0.04268 -2.98728 D33 -1.01117 0.00066 0.00000 0.03470 0.03470 -0.97647 D34 1.10467 0.00057 0.00000 0.04169 0.04184 1.14651 D35 0.10758 0.00104 0.00000 -0.03131 -0.03101 0.07657 D36 -1.70021 0.00026 0.00000 -0.02495 -0.02482 -1.72503 D37 1.88389 0.00104 0.00000 -0.01959 -0.01949 1.86440 D38 -1.73329 0.00032 0.00000 -0.00868 -0.00843 -1.74172 D39 2.74211 -0.00046 0.00000 -0.00232 -0.00224 2.73987 D40 0.04303 0.00033 0.00000 0.00304 0.00309 0.04612 D41 1.85169 0.00111 0.00000 -0.01483 -0.01468 1.83702 D42 0.04391 0.00034 0.00000 -0.00847 -0.00849 0.03542 D43 -2.65518 0.00112 0.00000 -0.00311 -0.00316 -2.65833 Item Value Threshold Converged? Maximum Force 0.021873 0.000450 NO RMS Force 0.002811 0.000300 NO Maximum Displacement 0.086368 0.001800 NO RMS Displacement 0.024196 0.001200 NO Predicted change in Energy=-1.059702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.776441 0.676612 -0.129049 2 1 0 -4.839895 0.669852 0.158896 3 6 0 -3.031917 1.835232 0.098567 4 1 0 -3.540627 2.706458 0.542286 5 6 0 -1.655033 1.845160 -0.030941 6 1 0 -1.080142 2.703380 0.344910 7 6 0 -3.157780 -0.505880 -0.504347 8 1 0 -3.726193 -1.445701 -0.513149 9 6 0 -1.917021 -0.773526 1.192854 10 1 0 -2.786572 -0.954493 1.840596 11 1 0 -1.489446 -1.670888 0.720134 12 6 0 -1.132402 0.348926 1.375783 13 1 0 -0.092493 0.348764 1.016133 14 1 0 -1.348608 1.045329 2.198937 15 1 0 -2.262198 -0.497780 -1.144333 16 1 0 -1.145411 1.250617 -0.804083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101769 0.000000 3 C 1.395896 2.151868 0.000000 4 H 2.150948 2.445987 1.102138 0.000000 5 C 2.423944 3.400109 1.382997 2.150788 0.000000 6 H 3.406238 4.278503 2.150301 2.468391 1.099229 7 C 1.386318 2.156792 2.420775 3.400166 2.830151 8 H 2.157376 2.483454 3.408920 4.288217 3.918162 9 C 2.703289 3.419884 3.040736 3.894820 2.902383 10 H 2.742234 3.111712 3.298094 3.956864 3.552618 11 H 3.385589 4.125477 3.880520 4.837368 3.599184 12 C 3.059876 3.915267 2.729201 3.471630 2.119134 13 H 3.871744 4.834851 3.419317 4.203913 2.403559 14 H 3.383762 4.061015 2.805179 3.210730 2.388720 15 H 2.168623 3.115492 2.753219 3.840079 2.664144 16 H 2.776233 3.861843 2.171510 3.109541 1.100429 6 7 8 9 10 6 H 0.000000 7 C 3.916270 0.000000 8 H 4.995270 1.098378 0.000000 9 C 3.675357 2.119342 2.575920 0.000000 10 H 4.304535 2.416156 2.581528 1.099290 0.000000 11 H 4.409370 2.374855 2.564124 1.100701 1.857738 12 C 2.570775 2.892705 3.676480 1.381662 2.156671 13 H 2.640115 3.526792 4.331580 2.149341 3.104236 14 H 2.501724 3.603762 4.383327 2.154886 2.489064 15 H 3.723242 1.100778 1.854785 2.378576 3.064858 16 H 1.853366 2.687890 3.743689 2.946234 3.814479 11 12 13 14 15 11 H 0.000000 12 C 2.153371 0.000000 13 H 2.473476 1.100345 0.000000 14 H 3.095889 1.099684 1.860659 0.000000 15 H 2.334431 2.888657 3.176771 3.793849 0.000000 16 H 3.313124 2.359032 2.288048 3.016880 2.102350 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 1.262254 -0.693962 -0.279865 2 1 0 1.851382 -1.221985 -1.046686 3 6 0 1.255340 0.701886 -0.289064 4 1 0 1.853923 1.223992 -1.053140 5 6 0 0.374143 1.424219 0.494778 6 1 0 0.251457 2.502759 0.321564 7 6 0 0.388283 -1.405710 0.527270 8 1 0 0.283346 -2.491774 0.401224 9 6 0 -1.441017 -0.703694 -0.280469 10 1 0 -1.254667 -1.217448 -1.234287 11 1 0 -1.983378 -1.295291 0.472790 12 6 0 -1.473017 0.676528 -0.226114 13 1 0 -2.014505 1.175126 0.591780 14 1 0 -1.355172 1.268007 -1.145663 15 1 0 0.087958 -1.020644 1.513800 16 1 0 0.083746 1.081653 1.499399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795410 3.8502254 2.4504146 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 142.1650129593 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998476 -0.002931 0.002206 -0.055065 Ang= -6.33 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) = 0.111816509534 A.U. after 13 cycles NFock= 12 Conv=0.90D-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 0.002167309 -0.004123162 -0.001601620 2 1 0.000122293 -0.000096024 -0.000451722 3 6 0.000596008 0.000850466 0.000166200 4 1 0.000071734 -0.000289346 0.000563532 5 6 -0.000143149 -0.000348613 0.000563366 6 1 0.000186742 0.000109510 -0.000619441 7 6 -0.001740784 0.003973583 0.002330999 8 1 -0.000060524 0.000026125 0.000021857 9 6 -0.001211670 -0.001936284 -0.002210099 10 1 0.000145601 0.000119160 0.000314095 11 1 0.000024859 -0.000085129 0.000204312 12 6 0.000198270 0.001705480 0.000465231 13 1 0.000183198 0.000454346 0.000468445 14 1 0.000018510 0.000013179 -0.000072697 15 1 -0.000175336 -0.000290302 0.000102298 16 1 -0.000383061 -0.000082989 -0.000244755 ------------------------------------------------------------------- Cartesian Forces: Max 0.004123162 RMS 0.001167315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004386693 RMS 0.000571427 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 10 11 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10639 -0.00219 0.00828 0.01352 0.01484 Eigenvalues --- 0.01694 0.01783 0.02502 0.02567 0.02857 Eigenvalues --- 0.03248 0.03608 0.03780 0.04301 0.04829 Eigenvalues --- 0.05167 0.05465 0.05834 0.05972 0.06493 Eigenvalues --- 0.07070 0.07680 0.08878 0.10210 0.10418 Eigenvalues --- 0.11114 0.15587 0.17039 0.37069 0.38254 Eigenvalues --- 0.38683 0.38856 0.39143 0.40230 0.40525 Eigenvalues --- 0.40991 0.41565 0.42014 0.45266 0.54084 Eigenvalues --- 0.57882 0.77366 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R3 D43 1 -0.60150 -0.58663 -0.16608 0.15421 0.15129 R5 R14 D16 D10 D13 1 0.14875 0.14703 0.13682 -0.12717 0.12314 RFO step: Lambda0=4.432910592D-07 Lambda=-2.50669949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07519432 RMS(Int)= 0.00292835 Iteration 2 RMS(Cart)= 0.00373543 RMS(Int)= 0.00109995 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00109995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 -0.00024 0.00000 0.00098 0.00098 2.08302 R2 2.63786 0.00071 0.00000 0.00522 0.00594 2.64380 R3 2.61976 -0.00439 0.00000 -0.03717 -0.03662 2.58314 R4 2.08274 -0.00003 0.00000 -0.00099 -0.00099 2.08175 R5 2.61349 -0.00065 0.00000 -0.00720 -0.00700 2.60649 R6 2.07724 -0.00003 0.00000 -0.00032 -0.00032 2.07693 R7 4.00458 -0.00035 0.00000 -0.04226 -0.04244 3.96214 R8 2.07951 0.00004 0.00000 0.00294 0.00294 2.08245 R9 2.07563 0.00001 0.00000 0.00314 0.00314 2.07877 R10 4.00498 -0.00092 0.00000 0.02173 0.02143 4.02641 R11 2.08017 -0.00020 0.00000 -0.00285 -0.00285 2.07732 R12 2.07736 0.00005 0.00000 -0.00022 -0.00022 2.07714 R13 2.08002 -0.00001 0.00000 -0.00166 -0.00166 2.07836 R14 2.61096 0.00187 0.00000 0.00573 0.00501 2.61597 R15 2.07935 0.00002 0.00000 0.00237 0.00237 2.08172 R16 2.07810 -0.00005 0.00000 -0.00132 -0.00132 2.07678 A1 2.06837 -0.00015 0.00000 -0.00669 -0.00642 2.06195 A2 2.09008 -0.00062 0.00000 -0.01156 -0.01122 2.07886 A3 2.11076 0.00080 0.00000 0.02288 0.02177 2.13253 A4 2.06642 0.00005 0.00000 -0.00054 -0.00008 2.06635 A5 2.11964 -0.00019 0.00000 -0.00539 -0.00667 2.11297 A6 2.08467 0.00015 0.00000 0.00845 0.00905 2.09372 A7 2.08779 0.00025 0.00000 0.00236 0.00309 2.09088 A8 1.75006 -0.00041 0.00000 -0.02366 -0.02549 1.72457 A9 2.12114 -0.00031 0.00000 -0.01767 -0.01787 2.10327 A10 1.76735 0.00020 0.00000 0.02009 0.02137 1.78873 A11 2.00407 -0.00005 0.00000 0.00652 0.00591 2.00998 A12 1.54149 0.00049 0.00000 0.02717 0.02703 1.56853 A13 2.09563 -0.00009 0.00000 -0.01820 -0.01770 2.07793 A14 1.72358 0.00029 0.00000 0.02372 0.02105 1.74463 A15 2.11086 0.00012 0.00000 0.01846 0.01855 2.12941 A16 1.77351 -0.00012 0.00000 -0.02549 -0.02387 1.74964 A17 2.00719 -0.00006 0.00000 0.00970 0.00910 2.01628 A18 1.56100 -0.00011 0.00000 -0.02274 -0.02248 1.53852 A19 1.60037 0.00011 0.00000 -0.06253 -0.06047 1.53990 A20 1.55725 0.00033 0.00000 0.02502 0.02708 1.58433 A21 1.91335 -0.00023 0.00000 0.02515 0.01994 1.93329 A22 2.01100 0.00004 0.00000 -0.00338 -0.00326 2.00774 A23 2.10009 -0.00031 0.00000 0.00733 0.00778 2.10787 A24 2.09275 0.00019 0.00000 0.00031 0.00012 2.09288 A25 1.92373 -0.00028 0.00000 -0.01039 -0.01548 1.90826 A26 1.58701 -0.00007 0.00000 -0.03907 -0.03733 1.54968 A27 1.57207 0.00023 0.00000 0.04909 0.05127 1.62334 A28 2.08667 0.00031 0.00000 0.00535 0.00545 2.09212 A29 2.09662 -0.00003 0.00000 0.01056 0.01056 2.10718 A30 2.01591 -0.00025 0.00000 -0.01695 -0.01659 1.99932 D1 -0.01807 0.00029 0.00000 0.05293 0.05304 0.03497 D2 2.95359 0.00037 0.00000 0.07078 0.07027 3.02386 D3 -2.98038 0.00024 0.00000 0.02474 0.02546 -2.95493 D4 -0.00873 0.00032 0.00000 0.04258 0.04269 0.03397 D5 -0.00126 0.00001 0.00000 -0.12224 -0.12257 -0.12383 D6 -1.90258 0.00000 0.00000 -0.10058 -0.10113 -2.00371 D7 2.72896 -0.00008 0.00000 -0.09198 -0.09146 2.63750 D8 2.95885 0.00011 0.00000 -0.09315 -0.09420 2.86465 D9 1.05753 0.00010 0.00000 -0.07149 -0.07276 0.98477 D10 -0.59411 0.00002 0.00000 -0.06288 -0.06309 -0.65721 D11 -2.92862 -0.00042 0.00000 -0.07122 -0.07044 -2.99905 D12 -1.02009 -0.00035 0.00000 -0.06164 -0.06030 -1.08039 D13 0.62703 -0.00010 0.00000 -0.04809 -0.04784 0.57919 D14 0.04130 -0.00034 0.00000 -0.05407 -0.05383 -0.01253 D15 1.94982 -0.00028 0.00000 -0.04449 -0.04369 1.90613 D16 -2.68624 -0.00002 0.00000 -0.03094 -0.03124 -2.71748 D17 0.83395 -0.00014 0.00000 0.13963 0.13869 0.97264 D18 2.96540 0.00010 0.00000 0.12549 0.12548 3.09087 D19 -1.30179 -0.00014 0.00000 0.10909 0.10831 -1.19348 D20 2.98503 0.00005 0.00000 0.14071 0.14004 3.12507 D21 -1.16670 0.00029 0.00000 0.12657 0.12683 -1.03988 D22 0.84929 0.00005 0.00000 0.11017 0.10966 0.95896 D23 -1.29123 0.00011 0.00000 0.15418 0.15395 -1.13728 D24 0.84023 0.00036 0.00000 0.14004 0.14073 0.98096 D25 2.85622 0.00011 0.00000 0.12364 0.12357 2.97979 D26 1.17970 -0.00013 0.00000 0.14426 0.14450 1.32420 D27 -3.09268 -0.00007 0.00000 0.14160 0.14124 -2.95144 D28 -0.96969 0.00023 0.00000 0.15734 0.15774 -0.81195 D29 -0.97253 -0.00009 0.00000 0.16364 0.16398 -0.80855 D30 1.03828 -0.00004 0.00000 0.16098 0.16072 1.19900 D31 -3.12192 0.00026 0.00000 0.17671 0.17722 -2.94471 D32 -2.98728 0.00000 0.00000 0.16098 0.16092 -2.82636 D33 -0.97647 0.00006 0.00000 0.15832 0.15766 -0.81881 D34 1.14651 0.00036 0.00000 0.17406 0.17416 1.32067 D35 0.07657 -0.00038 0.00000 -0.16225 -0.16272 -0.08615 D36 -1.72503 -0.00026 0.00000 -0.10887 -0.10854 -1.83357 D37 1.86440 -0.00029 0.00000 -0.10199 -0.10287 1.76153 D38 -1.74172 -0.00020 0.00000 -0.10417 -0.10371 -1.84543 D39 2.73987 -0.00009 0.00000 -0.05080 -0.04954 2.69033 D40 0.04612 -0.00011 0.00000 -0.04391 -0.04387 0.00225 D41 1.83702 -0.00003 0.00000 -0.11445 -0.11526 1.72176 D42 0.03542 0.00009 0.00000 -0.06108 -0.06109 -0.02567 D43 -2.65833 0.00006 0.00000 -0.05420 -0.05542 -2.71375 Item Value Threshold Converged? Maximum Force 0.004387 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.215898 0.001800 NO RMS Displacement 0.075020 0.001200 NO Predicted change in Energy=-1.327399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.767669 0.689203 -0.131495 2 1 0 -4.842579 0.721538 0.110495 3 6 0 -3.001891 1.834596 0.111336 4 1 0 -3.495968 2.708668 0.564589 5 6 0 -1.630793 1.818901 -0.037999 6 1 0 -1.036206 2.684805 0.285442 7 6 0 -3.201696 -0.503108 -0.487290 8 1 0 -3.800558 -1.422681 -0.410902 9 6 0 -1.868575 -0.781746 1.151293 10 1 0 -2.735527 -1.066563 1.764040 11 1 0 -1.375197 -1.613676 0.627770 12 6 0 -1.165856 0.381274 1.415656 13 1 0 -0.107004 0.461157 1.122448 14 1 0 -1.461102 1.039727 2.244532 15 1 0 -2.332368 -0.558318 -1.157824 16 1 0 -1.159188 1.188283 -0.808896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102287 0.000000 3 C 1.399039 2.151054 0.000000 4 H 2.153276 2.443000 1.101614 0.000000 5 C 2.418925 3.397326 1.379296 2.152597 0.000000 6 H 3.408395 4.286432 2.148741 2.475666 1.099062 7 C 1.366938 2.132979 2.421392 3.392426 2.839248 8 H 2.130541 2.440356 3.394180 4.255867 3.918519 9 C 2.723195 3.491106 3.034989 3.895590 2.869551 10 H 2.782280 3.220432 3.349493 4.033525 3.576826 11 H 3.406414 4.212307 3.847521 4.815010 3.505876 12 C 3.042685 3.916314 2.680377 3.401544 2.096677 13 H 3.876190 4.849486 3.359919 4.104582 2.347774 14 H 3.329958 4.011202 2.748885 3.122219 2.417820 15 H 2.160960 3.089955 2.790173 3.872192 2.719814 16 H 2.740826 3.824983 2.158727 3.107824 1.101986 6 7 8 9 10 6 H 0.000000 7 C 3.930554 0.000000 8 H 4.999798 1.100038 0.000000 9 C 3.668721 2.130682 2.565893 0.000000 10 H 4.375695 2.367125 2.447751 1.099175 0.000000 11 H 4.325396 2.410979 2.645315 1.099821 1.854977 12 C 2.569134 2.923694 3.678617 1.384311 2.163671 13 H 2.551197 3.619142 4.420673 2.156102 3.107202 14 H 2.593232 3.587877 4.311362 2.163093 2.508284 15 H 3.779008 1.099271 1.860268 2.365807 2.993015 16 H 1.858031 2.671343 3.735287 2.868202 3.766852 11 12 13 14 15 11 H 0.000000 12 C 2.155091 0.000000 13 H 2.481523 1.101599 0.000000 14 H 3.108352 1.098984 1.851323 0.000000 15 H 2.284360 2.977648 3.345328 3.858611 0.000000 16 H 3.156207 2.366419 2.316440 3.071911 2.132772 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 1.348695 -0.499645 -0.279736 2 1 0 2.052254 -0.910974 -1.021927 3 6 0 1.119897 0.880557 -0.281551 4 1 0 1.625011 1.494273 -1.044287 5 6 0 0.152232 1.442635 0.524767 6 1 0 -0.103516 2.505482 0.411246 7 6 0 0.608232 -1.359437 0.482493 8 1 0 0.642259 -2.436046 0.259247 9 6 0 -1.346123 -0.887627 -0.222985 10 1 0 -1.118961 -1.460735 -1.133002 11 1 0 -1.797651 -1.470169 0.593332 12 6 0 -1.530865 0.483238 -0.276980 13 1 0 -2.149918 0.983808 0.484416 14 1 0 -1.455743 1.022889 -1.231390 15 1 0 0.268019 -1.095964 1.494043 16 1 0 -0.074161 1.009101 1.512272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781893 3.8858851 2.4545542 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 142.3041577980 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997518 -0.003930 -0.000720 -0.070298 Ang= -8.08 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) = 0.112581274377 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 -0.007968834 0.016119435 0.004315511 2 1 -0.000356523 0.000332815 0.002625138 3 6 -0.004538383 0.000164633 -0.003291974 4 1 0.000048565 -0.000116867 0.000183053 5 6 0.001522541 0.000765573 -0.000918935 6 1 0.000720485 -0.000780513 0.000541859 7 6 0.006643170 -0.014188938 -0.003194523 8 1 0.000430944 -0.000869309 -0.003007293 9 6 0.000427536 0.001489502 0.001525322 10 1 0.000815531 0.000528766 0.001679383 11 1 0.000221002 0.000130315 -0.000139558 12 6 0.001430829 -0.002398149 -0.001419087 13 1 0.000313247 -0.001199200 0.000682777 14 1 -0.001462024 -0.000180087 -0.000089438 15 1 0.001022375 -0.000258034 0.000068562 16 1 0.000729537 0.000460058 0.000439203 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119435 RMS 0.003752901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017725762 RMS 0.002103191 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 12 17 20 21 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 --- -0.10605 0.00131 0.00568 0.01419 0.01501 Eigenvalues --- 0.01759 0.01850 0.02506 0.02573 0.02898 Eigenvalues --- 0.03326 0.03654 0.03793 0.04436 0.04847 Eigenvalues --- 0.05161 0.05410 0.05841 0.05998 0.06448 Eigenvalues --- 0.07076 0.07649 0.08844 0.10253 0.10470 Eigenvalues --- 0.11119 0.15450 0.16873 0.37126 0.38294 Eigenvalues --- 0.38684 0.38855 0.39279 0.40320 0.40525 Eigenvalues --- 0.41077 0.41586 0.42015 0.45913 0.55252 Eigenvalues --- 0.57642 0.77082 Eigenvectors required to have negative eigenvalues: R7 R10 D39 D43 R3 1 -0.60794 -0.58243 -0.15888 0.15654 0.15361 R14 R5 D10 D16 D7 1 0.14815 0.14096 -0.13878 0.13756 -0.12799 RFO step: Lambda0=1.885454463D-05 Lambda=-1.70189199D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03029066 RMS(Int)= 0.00063535 Iteration 2 RMS(Cart)= 0.00069460 RMS(Int)= 0.00014259 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00014259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08302 0.00093 0.00000 -0.00098 -0.00098 2.08204 R2 2.64380 -0.00189 0.00000 -0.00301 -0.00299 2.64081 R3 2.58314 0.01773 0.00000 0.02486 0.02480 2.60794 R4 2.08175 -0.00004 0.00000 0.00030 0.00030 2.08205 R5 2.60649 0.00410 0.00000 0.00376 0.00384 2.61033 R6 2.07693 -0.00007 0.00000 0.00009 0.00009 2.07702 R7 3.96214 0.00181 0.00000 0.03819 0.03815 4.00029 R8 2.08245 -0.00026 0.00000 -0.00134 -0.00134 2.08111 R9 2.07877 0.00028 0.00000 -0.00207 -0.00207 2.07670 R10 4.02641 0.00182 0.00000 -0.01971 -0.01968 4.00672 R11 2.07732 0.00078 0.00000 0.00273 0.00273 2.08005 R12 2.07714 0.00016 0.00000 0.00057 0.00057 2.07771 R13 2.07836 0.00007 0.00000 0.00091 0.00091 2.07927 R14 2.61597 -0.00217 0.00000 -0.00847 -0.00849 2.60748 R15 2.08172 0.00003 0.00000 -0.00238 -0.00238 2.07934 R16 2.07678 0.00022 0.00000 0.00114 0.00114 2.07792 A1 2.06195 0.00014 0.00000 0.00466 0.00479 2.06674 A2 2.07886 0.00192 0.00000 0.00917 0.00924 2.08810 A3 2.13253 -0.00216 0.00000 -0.01693 -0.01740 2.11513 A4 2.06635 -0.00027 0.00000 0.00111 0.00113 2.06748 A5 2.11297 0.00031 0.00000 0.00001 -0.00029 2.11268 A6 2.09372 -0.00019 0.00000 -0.00379 -0.00369 2.09002 A7 2.09088 -0.00042 0.00000 0.00218 0.00215 2.09303 A8 1.72457 0.00120 0.00000 0.00040 0.00046 1.72503 A9 2.10327 0.00097 0.00000 0.01087 0.01078 2.11405 A10 1.78873 -0.00061 0.00000 -0.01156 -0.01144 1.77728 A11 2.00998 -0.00035 0.00000 -0.00499 -0.00511 2.00487 A12 1.56853 -0.00108 0.00000 -0.00800 -0.00814 1.56038 A13 2.07793 0.00060 0.00000 0.01380 0.01387 2.09180 A14 1.74463 -0.00067 0.00000 -0.00599 -0.00657 1.73805 A15 2.12941 0.00008 0.00000 -0.01137 -0.01145 2.11796 A16 1.74964 0.00120 0.00000 0.01975 0.01985 1.76949 A17 2.01628 -0.00085 0.00000 -0.01162 -0.01185 2.00444 A18 1.53852 -0.00010 0.00000 0.00997 0.01020 1.54872 A19 1.53990 0.00108 0.00000 0.03987 0.04005 1.57995 A20 1.58433 -0.00043 0.00000 -0.00302 -0.00290 1.58143 A21 1.93329 0.00033 0.00000 -0.01387 -0.01419 1.91910 A22 2.00774 0.00053 0.00000 0.00803 0.00784 2.01559 A23 2.10787 -0.00051 0.00000 -0.01590 -0.01592 2.09195 A24 2.09288 -0.00036 0.00000 -0.00013 -0.00015 2.09272 A25 1.90826 0.00146 0.00000 0.00960 0.00914 1.91739 A26 1.54968 0.00049 0.00000 0.01291 0.01296 1.56264 A27 1.62334 -0.00103 0.00000 -0.02921 -0.02909 1.59425 A28 2.09212 -0.00086 0.00000 0.00405 0.00399 2.09611 A29 2.10718 -0.00024 0.00000 -0.01040 -0.01043 2.09675 A30 1.99932 0.00073 0.00000 0.01006 0.01014 2.00946 D1 0.03497 -0.00001 0.00000 -0.04815 -0.04799 -0.01302 D2 3.02386 -0.00114 0.00000 -0.06843 -0.06830 2.95557 D3 -2.95493 0.00058 0.00000 -0.02529 -0.02507 -2.98000 D4 0.03397 -0.00054 0.00000 -0.04557 -0.04538 -0.01141 D5 -0.12383 0.00171 0.00000 0.10717 0.10719 -0.01664 D6 -2.00371 0.00049 0.00000 0.08231 0.08241 -1.92130 D7 2.63750 0.00102 0.00000 0.07669 0.07688 2.71438 D8 2.86465 0.00096 0.00000 0.08369 0.08358 2.94823 D9 0.98477 -0.00027 0.00000 0.05883 0.05880 1.04357 D10 -0.65721 0.00027 0.00000 0.05321 0.05327 -0.60394 D11 -2.99905 0.00139 0.00000 0.04614 0.04619 -2.95286 D12 -1.08039 0.00129 0.00000 0.03322 0.03344 -1.04696 D13 0.57919 0.00095 0.00000 0.02628 0.02632 0.60550 D14 -0.01253 0.00025 0.00000 0.02598 0.02605 0.01352 D15 1.90613 0.00015 0.00000 0.01305 0.01330 1.91943 D16 -2.71748 -0.00020 0.00000 0.00612 0.00617 -2.71130 D17 0.97264 0.00080 0.00000 -0.02027 -0.02042 0.95221 D18 3.09087 0.00035 0.00000 -0.00896 -0.00896 3.08192 D19 -1.19348 0.00110 0.00000 0.00172 0.00161 -1.19187 D20 3.12507 0.00059 0.00000 -0.02161 -0.02169 3.10338 D21 -1.03988 0.00014 0.00000 -0.01030 -0.01023 -1.05010 D22 0.95896 0.00089 0.00000 0.00038 0.00034 0.95929 D23 -1.13728 -0.00011 0.00000 -0.02992 -0.02996 -1.16724 D24 0.98096 -0.00055 0.00000 -0.01860 -0.01850 0.96246 D25 2.97979 0.00020 0.00000 -0.00793 -0.00793 2.97186 D26 1.32420 -0.00032 0.00000 -0.05359 -0.05358 1.27062 D27 -2.95144 0.00022 0.00000 -0.04545 -0.04539 -2.99682 D28 -0.81195 -0.00029 0.00000 -0.05057 -0.05040 -0.86235 D29 -0.80855 -0.00113 0.00000 -0.07270 -0.07269 -0.88124 D30 1.19900 -0.00059 0.00000 -0.06457 -0.06450 1.13450 D31 -2.94471 -0.00110 0.00000 -0.06968 -0.06951 -3.01422 D32 -2.82636 -0.00031 0.00000 -0.06373 -0.06383 -2.89019 D33 -0.81881 0.00023 0.00000 -0.05560 -0.05564 -0.87445 D34 1.32067 -0.00028 0.00000 -0.06071 -0.06066 1.26001 D35 -0.08615 0.00113 0.00000 0.03279 0.03271 -0.05344 D36 -1.83357 -0.00003 0.00000 0.00870 0.00867 -1.82490 D37 1.76153 0.00073 0.00000 -0.00326 -0.00336 1.75817 D38 -1.84543 -0.00020 0.00000 -0.00034 -0.00029 -1.84573 D39 2.69033 -0.00136 0.00000 -0.02443 -0.02433 2.66600 D40 0.00225 -0.00061 0.00000 -0.03640 -0.03636 -0.03411 D41 1.72176 0.00061 0.00000 0.01940 0.01935 1.74110 D42 -0.02567 -0.00054 0.00000 -0.00468 -0.00469 -0.03036 D43 -2.71375 0.00021 0.00000 -0.01665 -0.01672 -2.73047 Item Value Threshold Converged? Maximum Force 0.017726 0.000450 NO RMS Force 0.002103 0.000300 NO Maximum Displacement 0.144349 0.001800 NO RMS Displacement 0.030347 0.001200 NO Predicted change in Energy=-9.253181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772804 0.689924 -0.113862 2 1 0 -4.832684 0.700122 0.186881 3 6 0 -3.010747 1.842268 0.096504 4 1 0 -3.501259 2.721717 0.543569 5 6 0 -1.637663 1.825529 -0.053255 6 1 0 -1.038756 2.682754 0.285151 7 6 0 -3.181734 -0.498826 -0.490805 8 1 0 -3.765761 -1.429582 -0.473974 9 6 0 -1.885484 -0.788157 1.161937 10 1 0 -2.741850 -1.046493 1.801272 11 1 0 -1.403731 -1.635123 0.650836 12 6 0 -1.169131 0.365561 1.406225 13 1 0 -0.109530 0.428942 1.116447 14 1 0 -1.472587 1.042309 2.218023 15 1 0 -2.302286 -0.516557 -1.152489 16 1 0 -1.156171 1.197672 -0.819264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101769 0.000000 3 C 1.397455 2.152236 0.000000 4 H 2.152705 2.446787 1.101772 0.000000 5 C 2.419112 3.395934 1.381328 2.152288 0.000000 6 H 3.406699 4.281866 2.151918 2.476331 1.099110 7 C 1.380064 2.149970 2.419688 3.397636 2.824577 8 H 2.149891 2.471982 3.405949 4.282364 3.911720 9 C 2.715578 3.442630 3.052949 3.913097 2.893002 10 H 2.783119 3.166783 3.365038 4.044494 3.592633 11 H 3.406335 4.174488 3.870663 4.836651 3.539292 12 C 3.032324 3.875610 2.699552 3.425561 2.116864 13 H 3.873157 4.821391 3.384498 4.133864 2.377782 14 H 3.294368 3.941178 2.739838 3.120852 2.408192 15 H 2.167203 3.110810 2.761513 3.847151 2.671218 16 H 2.757203 3.844039 2.166468 3.111184 1.101276 6 7 8 9 10 6 H 0.000000 7 C 3.913683 0.000000 8 H 4.992407 1.098943 0.000000 9 C 3.678712 2.120267 2.573533 0.000000 10 H 4.371091 2.397302 2.524262 1.099477 0.000000 11 H 4.348678 2.399127 2.624239 1.100301 1.860256 12 C 2.577438 2.897665 3.674258 1.379820 2.150210 13 H 2.575691 3.589213 4.399042 2.153465 3.094350 14 H 2.572016 3.554438 4.314596 2.153231 2.479476 15 H 3.728123 1.100713 1.853579 2.367289 3.032944 16 H 1.854451 2.662498 3.719092 2.898374 3.797086 11 12 13 14 15 11 H 0.000000 12 C 2.151369 0.000000 13 H 2.480346 1.100337 0.000000 14 H 3.103137 1.099586 1.856775 0.000000 15 H 2.304468 2.934142 3.293966 3.805103 0.000000 16 H 3.201126 2.376001 2.330961 3.057674 2.088827 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 1.235489 -0.723526 -0.294301 2 1 0 1.805769 -1.254718 -1.073090 3 6 0 1.269445 0.673458 -0.281500 4 1 0 1.875012 1.190901 -1.042712 5 6 0 0.412267 1.399589 0.522270 6 1 0 0.327788 2.487612 0.391462 7 6 0 0.354852 -1.424348 0.504389 8 1 0 0.215693 -2.503358 0.349320 9 6 0 -1.478545 -0.655705 -0.232753 10 1 0 -1.359746 -1.234064 -1.160243 11 1 0 -2.028930 -1.162533 0.574009 12 6 0 -1.429640 0.722699 -0.271651 13 1 0 -1.963749 1.315397 0.486094 14 1 0 -1.240252 1.241752 -1.222338 15 1 0 0.076450 -1.061279 1.505510 16 1 0 0.108757 1.027283 1.513269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829223 3.8646103 2.4605899 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 142.2670498346 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996266 0.003187 -0.000261 0.086278 Ang= 9.91 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) = 0.111726651104 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.001057087 0.001255633 0.000104210 2 1 -0.000110964 0.000104187 0.000034224 3 6 -0.000649255 0.000448756 -0.000214608 4 1 0.000083135 -0.000120951 0.000289896 5 6 0.000213116 0.000797604 -0.000518574 6 1 0.000111554 -0.000229054 -0.000070712 7 6 0.000227970 -0.001864949 -0.000413158 8 1 0.000121504 -0.000206271 -0.000305312 9 6 -0.001297144 -0.002229382 0.000137661 10 1 -0.000425561 -0.000328258 -0.000285145 11 1 -0.000271202 -0.000214316 0.000198411 12 6 0.002692303 0.002671501 0.000320541 13 1 0.000178795 -0.000048539 -0.000119164 14 1 -0.000007325 -0.000083796 0.000265830 15 1 -0.000038534 -0.000047099 -0.000021778 16 1 0.000228696 0.000094934 0.000597679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692303 RMS 0.000798609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003676232 RMS 0.000502943 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 11 12 17 19 20 21 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10717 0.00073 0.01098 0.01438 0.01520 Eigenvalues --- 0.01759 0.01853 0.02511 0.02648 0.02941 Eigenvalues --- 0.03327 0.03663 0.03893 0.04525 0.04841 Eigenvalues --- 0.05220 0.05399 0.05911 0.06025 0.06482 Eigenvalues --- 0.07078 0.07654 0.08931 0.10216 0.10421 Eigenvalues --- 0.11024 0.15649 0.16906 0.37202 0.38333 Eigenvalues --- 0.38684 0.38854 0.39438 0.40267 0.40538 Eigenvalues --- 0.41054 0.41594 0.42017 0.46087 0.55467 Eigenvalues --- 0.57925 0.77232 Eigenvectors required to have negative eigenvalues: R7 R10 D39 D43 R3 1 -0.60649 -0.58226 -0.16105 0.15515 0.15486 R14 R5 D16 D10 D13 1 0.14695 0.14632 0.13979 -0.13566 0.12463 RFO step: Lambda0=2.364144092D-07 Lambda=-1.56941740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03263986 RMS(Int)= 0.00057373 Iteration 2 RMS(Cart)= 0.00071980 RMS(Int)= 0.00019785 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08204 0.00012 0.00000 0.00010 0.00010 2.08215 R2 2.64081 0.00085 0.00000 -0.00065 -0.00052 2.64029 R3 2.60794 0.00211 0.00000 0.00071 0.00076 2.60870 R4 2.08205 -0.00002 0.00000 0.00038 0.00038 2.08242 R5 2.61033 0.00105 0.00000 0.00012 0.00021 2.61054 R6 2.07702 -0.00014 0.00000 -0.00006 -0.00006 2.07695 R7 4.00029 0.00045 0.00000 0.00972 0.00965 4.00994 R8 2.08111 -0.00037 0.00000 -0.00093 -0.00093 2.08018 R9 2.07670 0.00011 0.00000 -0.00002 -0.00002 2.07669 R10 4.00672 0.00049 0.00000 -0.00838 -0.00839 3.99833 R11 2.08005 -0.00002 0.00000 0.00032 0.00032 2.08037 R12 2.07771 0.00024 0.00000 0.00021 0.00021 2.07792 R13 2.07927 -0.00005 0.00000 0.00047 0.00047 2.07974 R14 2.60748 0.00368 0.00000 0.00463 0.00450 2.61198 R15 2.07934 0.00020 0.00000 -0.00029 -0.00029 2.07904 R16 2.07792 0.00015 0.00000 0.00003 0.00003 2.07795 A1 2.06674 -0.00015 0.00000 -0.00073 -0.00069 2.06605 A2 2.08810 0.00005 0.00000 -0.00078 -0.00071 2.08739 A3 2.11513 0.00009 0.00000 0.00105 0.00092 2.11605 A4 2.06748 -0.00010 0.00000 -0.00135 -0.00133 2.06615 A5 2.11268 0.00028 0.00000 0.00343 0.00334 2.11602 A6 2.09002 -0.00018 0.00000 -0.00250 -0.00245 2.08758 A7 2.09303 0.00018 0.00000 0.00077 0.00083 2.09386 A8 1.72503 0.00026 0.00000 0.01043 0.00999 1.73502 A9 2.11405 0.00006 0.00000 0.00346 0.00351 2.11755 A10 1.77728 -0.00022 0.00000 -0.00327 -0.00298 1.77430 A11 2.00487 -0.00014 0.00000 -0.00284 -0.00290 2.00197 A12 1.56038 -0.00031 0.00000 -0.01149 -0.01148 1.54890 A13 2.09180 0.00023 0.00000 0.00097 0.00105 2.09285 A14 1.73805 -0.00006 0.00000 -0.00511 -0.00547 1.73258 A15 2.11796 -0.00012 0.00000 -0.00161 -0.00162 2.11634 A16 1.76949 0.00013 0.00000 0.00350 0.00375 1.77324 A17 2.00444 -0.00013 0.00000 -0.00197 -0.00202 2.00242 A18 1.54872 -0.00003 0.00000 0.00855 0.00857 1.55729 A19 1.57995 -0.00020 0.00000 0.01006 0.01046 1.59041 A20 1.58143 -0.00015 0.00000 -0.00765 -0.00731 1.57412 A21 1.91910 0.00011 0.00000 -0.00188 -0.00280 1.91630 A22 2.01559 -0.00027 0.00000 -0.00045 -0.00047 2.01512 A23 2.09195 0.00021 0.00000 0.00109 0.00113 2.09308 A24 2.09272 0.00014 0.00000 -0.00085 -0.00078 2.09195 A25 1.91739 -0.00028 0.00000 0.00583 0.00487 1.92226 A26 1.56264 0.00024 0.00000 0.01234 0.01276 1.57540 A27 1.59425 0.00011 0.00000 -0.01536 -0.01498 1.57927 A28 2.09611 0.00015 0.00000 -0.00324 -0.00325 2.09286 A29 2.09675 -0.00021 0.00000 -0.00031 -0.00022 2.09652 A30 2.00946 0.00004 0.00000 0.00247 0.00248 2.01194 D1 -0.01302 0.00007 0.00000 0.01069 0.01071 -0.00232 D2 2.95557 -0.00002 0.00000 0.00768 0.00757 2.96313 D3 -2.98000 0.00008 0.00000 0.01376 0.01391 -2.96609 D4 -0.01141 0.00000 0.00000 0.01076 0.01077 -0.00064 D5 -0.01664 0.00010 0.00000 0.00881 0.00877 -0.00787 D6 -1.92130 -0.00010 0.00000 0.00760 0.00747 -1.91383 D7 2.71438 0.00000 0.00000 0.00095 0.00103 2.71541 D8 2.94823 0.00006 0.00000 0.00570 0.00553 2.95377 D9 1.04357 -0.00014 0.00000 0.00449 0.00423 1.04781 D10 -0.60394 -0.00004 0.00000 -0.00215 -0.00220 -0.60614 D11 -2.95286 0.00002 0.00000 0.00751 0.00771 -2.94515 D12 -1.04696 -0.00001 0.00000 0.01075 0.01106 -1.03590 D13 0.60550 -0.00020 0.00000 0.00429 0.00435 0.60986 D14 0.01352 -0.00006 0.00000 0.00459 0.00465 0.01817 D15 1.91943 -0.00008 0.00000 0.00783 0.00800 1.92743 D16 -2.71130 -0.00028 0.00000 0.00137 0.00129 -2.71001 D17 0.95221 -0.00033 0.00000 -0.06583 -0.06587 0.88634 D18 3.08192 -0.00013 0.00000 -0.06289 -0.06283 3.01908 D19 -1.19187 -0.00008 0.00000 -0.06018 -0.06022 -1.25210 D20 3.10338 -0.00012 0.00000 -0.06238 -0.06242 3.04096 D21 -1.05010 0.00008 0.00000 -0.05944 -0.05938 -1.10949 D22 0.95929 0.00013 0.00000 -0.05673 -0.05677 0.90252 D23 -1.16724 -0.00036 0.00000 -0.06818 -0.06818 -1.23542 D24 0.96246 -0.00016 0.00000 -0.06524 -0.06514 0.89732 D25 2.97186 -0.00011 0.00000 -0.06253 -0.06253 2.90933 D26 1.27062 0.00031 0.00000 -0.05287 -0.05280 1.21782 D27 -2.99682 0.00003 0.00000 -0.05327 -0.05325 -3.05007 D28 -0.86235 0.00014 0.00000 -0.05799 -0.05791 -0.92027 D29 -0.88124 0.00004 0.00000 -0.05328 -0.05325 -0.93449 D30 1.13450 -0.00024 0.00000 -0.05368 -0.05370 1.08080 D31 -3.01422 -0.00013 0.00000 -0.05840 -0.05836 -3.07258 D32 -2.89019 0.00018 0.00000 -0.05332 -0.05331 -2.94351 D33 -0.87445 -0.00010 0.00000 -0.05372 -0.05377 -0.92822 D34 1.26001 0.00001 0.00000 -0.05844 -0.05843 1.20159 D35 -0.05344 0.00024 0.00000 0.07232 0.07236 0.01892 D36 -1.82490 0.00005 0.00000 0.05453 0.05468 -1.77022 D37 1.75817 0.00008 0.00000 0.05672 0.05663 1.81480 D38 -1.84573 0.00031 0.00000 0.06037 0.06051 -1.78522 D39 2.66600 0.00013 0.00000 0.04259 0.04283 2.70882 D40 -0.03411 0.00016 0.00000 0.04478 0.04477 0.01066 D41 1.74110 0.00019 0.00000 0.06101 0.06092 1.80202 D42 -0.03036 0.00000 0.00000 0.04322 0.04324 0.01288 D43 -2.73047 0.00003 0.00000 0.04541 0.04519 -2.68528 Item Value Threshold Converged? Maximum Force 0.003676 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.127924 0.001800 NO RMS Displacement 0.032605 0.001200 NO Predicted change in Energy=-8.560484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.771902 0.681570 -0.124150 2 1 0 -4.835007 0.682618 0.165376 3 6 0 -3.021644 1.838804 0.099524 4 1 0 -3.522900 2.708215 0.554725 5 6 0 -1.647567 1.840463 -0.042884 6 1 0 -1.059784 2.698401 0.312673 7 6 0 -3.167783 -0.502552 -0.496412 8 1 0 -3.746221 -1.436932 -0.495109 9 6 0 -1.904668 -0.781822 1.177883 10 1 0 -2.769968 -0.992792 1.822744 11 1 0 -1.450515 -1.659498 0.693490 12 6 0 -1.148620 0.355882 1.388838 13 1 0 -0.098777 0.385500 1.061193 14 1 0 -1.404893 1.044990 2.206504 15 1 0 -2.280677 -0.510980 -1.148270 16 1 0 -1.151251 1.230195 -0.812929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101825 0.000000 3 C 1.397179 2.151601 0.000000 4 H 2.151782 2.444639 1.101971 0.000000 5 C 2.421247 3.397609 1.381437 2.151047 0.000000 6 H 3.407934 4.282218 2.152495 2.475000 1.099076 7 C 1.380465 2.149937 2.420422 3.397061 2.829569 8 H 2.150888 2.472689 3.407205 4.281853 3.917929 9 C 2.706173 3.428796 3.046009 3.897096 2.903920 10 H 2.756403 3.133409 3.324268 3.983996 3.573190 11 H 3.396759 4.149602 3.880639 4.836420 3.582012 12 C 3.045786 3.897828 2.714701 3.444767 2.121970 13 H 3.870988 4.829352 3.402947 4.168469 2.394714 14 H 3.341670 4.007892 2.771892 3.159216 2.398211 15 H 2.166737 3.110457 2.761794 3.847925 2.674320 16 H 2.764637 3.850581 2.168258 3.111228 1.100784 6 7 8 9 10 6 H 0.000000 7 C 3.917191 0.000000 8 H 4.997043 1.098935 0.000000 9 C 3.684341 2.115825 2.572818 0.000000 10 H 4.339349 2.403555 2.553972 1.099590 0.000000 11 H 4.391922 2.388179 2.594719 1.100549 1.860287 12 C 2.579422 2.892766 3.675726 1.382201 2.153129 13 H 2.614064 3.554373 4.364307 2.153485 3.100791 14 H 2.537610 3.578885 4.352064 2.155244 2.482590 15 H 3.731630 1.100885 1.852519 2.371862 3.049340 16 H 1.852289 2.677498 3.734762 2.929024 3.809027 11 12 13 14 15 11 H 0.000000 12 C 2.153232 0.000000 13 H 2.478794 1.100181 0.000000 14 H 3.099282 1.099601 1.858118 0.000000 15 H 2.323864 2.910312 3.232041 3.800335 0.000000 16 H 3.272490 2.369010 2.309448 3.035722 2.102319 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 1.237086 -0.727198 -0.283737 2 1 0 1.811718 -1.267511 -1.053073 3 6 0 1.271262 0.669556 -0.288177 4 1 0 1.873349 1.176343 -1.059539 5 6 0 0.417714 1.409615 0.506894 6 1 0 0.329744 2.494768 0.356322 7 6 0 0.349641 -1.419121 0.515867 8 1 0 0.215379 -2.500924 0.376816 9 6 0 -1.468176 -0.661887 -0.257990 10 1 0 -1.317513 -1.204891 -1.202207 11 1 0 -2.029054 -1.206496 0.516622 12 6 0 -1.442637 0.720022 -0.245643 13 1 0 -1.972708 1.271493 0.545119 14 1 0 -1.281960 1.277344 -1.179826 15 1 0 0.065048 -1.043862 1.510922 16 1 0 0.116657 1.057818 1.505558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770245 3.8609888 2.4545054 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 142.2122629022 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000726 0.000173 -0.000853 Ang= 0.13 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) = 0.111669514090 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 -0.000955171 0.001286161 0.000310215 2 1 -0.000127111 0.000095205 0.000013210 3 6 -0.000106229 0.000435540 0.000161131 4 1 0.000008821 -0.000076280 0.000108488 5 6 0.000454606 0.000023938 -0.000194775 6 1 -0.000033943 -0.000066813 -0.000078036 7 6 0.000508440 -0.001514147 -0.000695376 8 1 0.000063694 -0.000175248 -0.000015487 9 6 -0.000088792 -0.000447101 -0.000278297 10 1 0.000005507 -0.000290915 -0.000018611 11 1 -0.000344741 0.000001195 0.000046195 12 6 0.000621599 0.000827011 0.000269123 13 1 0.000086548 0.000085260 0.000072629 14 1 -0.000084287 -0.000035935 0.000010558 15 1 0.000118417 -0.000027160 0.000204676 16 1 -0.000127358 -0.000120711 0.000084357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514147 RMS 0.000408668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828466 RMS 0.000246551 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 11 12 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10758 0.00169 0.01124 0.01395 0.01527 Eigenvalues --- 0.01698 0.01875 0.02528 0.02647 0.02958 Eigenvalues --- 0.03332 0.03659 0.03885 0.04547 0.04851 Eigenvalues --- 0.05198 0.05412 0.05887 0.06139 0.06520 Eigenvalues --- 0.07076 0.07653 0.08930 0.10211 0.10418 Eigenvalues --- 0.11029 0.15699 0.16961 0.37209 0.38333 Eigenvalues --- 0.38685 0.38855 0.39435 0.40284 0.40542 Eigenvalues --- 0.41072 0.41601 0.42016 0.46118 0.55842 Eigenvalues --- 0.57903 0.77441 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R3 1 -0.60108 -0.58584 0.16037 -0.15922 0.15326 R5 R14 D16 D10 D13 1 0.14982 0.14576 0.13877 -0.13414 0.12512 RFO step: Lambda0=8.093727123D-07 Lambda=-3.39913439D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01006214 RMS(Int)= 0.00005609 Iteration 2 RMS(Cart)= 0.00006824 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00013 0.00000 0.00004 0.00004 2.08219 R2 2.64029 0.00036 0.00000 0.00038 0.00040 2.64068 R3 2.60870 0.00183 0.00000 0.00336 0.00337 2.61207 R4 2.08242 -0.00002 0.00000 -0.00021 -0.00021 2.08222 R5 2.61054 0.00041 0.00000 0.00133 0.00134 2.61188 R6 2.07695 -0.00010 0.00000 -0.00034 -0.00034 2.07661 R7 4.00994 0.00006 0.00000 -0.00441 -0.00442 4.00552 R8 2.08018 -0.00005 0.00000 -0.00006 -0.00006 2.08012 R9 2.07669 0.00012 0.00000 -0.00014 -0.00014 2.07654 R10 3.99833 0.00007 0.00000 0.00556 0.00556 4.00389 R11 2.08037 -0.00003 0.00000 -0.00032 -0.00032 2.08005 R12 2.07792 0.00004 0.00000 -0.00006 -0.00006 2.07786 R13 2.07974 -0.00016 0.00000 -0.00074 -0.00074 2.07900 R14 2.61198 0.00104 0.00000 0.00312 0.00311 2.61509 R15 2.07904 0.00006 0.00000 0.00008 0.00008 2.07912 R16 2.07795 0.00000 0.00000 -0.00005 -0.00005 2.07790 A1 2.06605 0.00001 0.00000 0.00042 0.00042 2.06647 A2 2.08739 0.00019 0.00000 0.00075 0.00076 2.08815 A3 2.11605 -0.00021 0.00000 -0.00106 -0.00108 2.11498 A4 2.06615 -0.00005 0.00000 0.00013 0.00013 2.06628 A5 2.11602 0.00006 0.00000 -0.00056 -0.00057 2.11545 A6 2.08758 -0.00001 0.00000 0.00040 0.00040 2.08798 A7 2.09386 -0.00009 0.00000 0.00081 0.00082 2.09468 A8 1.73502 0.00021 0.00000 -0.00064 -0.00068 1.73434 A9 2.11755 0.00003 0.00000 -0.00107 -0.00108 2.11648 A10 1.77430 -0.00007 0.00000 -0.00022 -0.00019 1.77411 A11 2.00197 0.00006 0.00000 0.00025 0.00025 2.00222 A12 1.54890 -0.00012 0.00000 0.00084 0.00084 1.54975 A13 2.09285 0.00012 0.00000 0.00192 0.00193 2.09478 A14 1.73258 -0.00003 0.00000 0.00283 0.00280 1.73538 A15 2.11634 -0.00002 0.00000 -0.00072 -0.00073 2.11561 A16 1.77324 0.00003 0.00000 0.00056 0.00058 1.77382 A17 2.00242 -0.00003 0.00000 0.00051 0.00050 2.00291 A18 1.55729 -0.00019 0.00000 -0.00822 -0.00822 1.54906 A19 1.59041 -0.00001 0.00000 -0.00478 -0.00474 1.58567 A20 1.57412 -0.00020 0.00000 -0.00084 -0.00081 1.57330 A21 1.91630 0.00012 0.00000 0.00253 0.00245 1.91875 A22 2.01512 -0.00019 0.00000 -0.00121 -0.00122 2.01390 A23 2.09308 0.00007 0.00000 0.00258 0.00258 2.09566 A24 2.09195 0.00014 0.00000 -0.00026 -0.00025 2.09170 A25 1.92226 -0.00009 0.00000 -0.00339 -0.00347 1.91879 A26 1.57540 0.00005 0.00000 -0.00234 -0.00231 1.57309 A27 1.57927 0.00004 0.00000 0.00742 0.00746 1.58673 A28 2.09286 0.00000 0.00000 0.00001 0.00001 2.09286 A29 2.09652 0.00002 0.00000 -0.00143 -0.00142 2.09510 A30 2.01194 -0.00001 0.00000 0.00090 0.00089 2.01284 D1 -0.00232 0.00003 0.00000 0.00100 0.00100 -0.00132 D2 2.96313 0.00003 0.00000 0.00083 0.00082 2.96395 D3 -2.96609 0.00005 0.00000 0.00023 0.00023 -2.96586 D4 -0.00064 0.00005 0.00000 0.00006 0.00005 -0.00059 D5 -0.00787 -0.00005 0.00000 -0.00270 -0.00270 -0.01057 D6 -1.91383 -0.00010 0.00000 -0.00598 -0.00600 -1.91983 D7 2.71541 0.00015 0.00000 0.00219 0.00219 2.71760 D8 2.95377 -0.00008 0.00000 -0.00195 -0.00196 2.95181 D9 1.04781 -0.00014 0.00000 -0.00524 -0.00526 1.04255 D10 -0.60614 0.00011 0.00000 0.00293 0.00293 -0.60321 D11 -2.94515 -0.00005 0.00000 -0.00568 -0.00566 -2.95082 D12 -1.03590 -0.00004 0.00000 -0.00606 -0.00605 -1.04194 D13 0.60986 -0.00004 0.00000 -0.00569 -0.00569 0.60416 D14 0.01817 -0.00006 0.00000 -0.00587 -0.00587 0.01230 D15 1.92743 -0.00004 0.00000 -0.00626 -0.00625 1.92117 D16 -2.71001 -0.00005 0.00000 -0.00589 -0.00590 -2.71591 D17 0.88634 0.00012 0.00000 0.01936 0.01934 0.90569 D18 3.01908 0.00011 0.00000 0.01754 0.01754 3.03662 D19 -1.25210 0.00010 0.00000 0.01848 0.01847 -1.23362 D20 3.04096 0.00007 0.00000 0.01992 0.01992 3.06087 D21 -1.10949 0.00006 0.00000 0.01811 0.01811 -1.09137 D22 0.90252 0.00005 0.00000 0.01905 0.01904 0.92157 D23 -1.23542 0.00010 0.00000 0.02034 0.02034 -1.21508 D24 0.89732 0.00009 0.00000 0.01853 0.01854 0.91586 D25 2.90933 0.00008 0.00000 0.01947 0.01947 2.92880 D26 1.21782 0.00016 0.00000 0.01935 0.01935 1.23718 D27 -3.05007 -0.00003 0.00000 0.01805 0.01806 -3.03201 D28 -0.92027 0.00007 0.00000 0.01799 0.01800 -0.90227 D29 -0.93449 0.00004 0.00000 0.01610 0.01610 -0.91839 D30 1.08080 -0.00015 0.00000 0.01480 0.01480 1.09560 D31 -3.07258 -0.00006 0.00000 0.01474 0.01475 -3.05784 D32 -2.94351 0.00011 0.00000 0.01735 0.01734 -2.92616 D33 -0.92822 -0.00008 0.00000 0.01605 0.01605 -0.91217 D34 1.20159 0.00001 0.00000 0.01599 0.01599 1.21757 D35 0.01892 0.00007 0.00000 -0.02114 -0.02113 -0.00221 D36 -1.77022 0.00008 0.00000 -0.01592 -0.01591 -1.78613 D37 1.81480 0.00007 0.00000 -0.01479 -0.01480 1.80000 D38 -1.78522 -0.00003 0.00000 -0.01814 -0.01812 -1.80334 D39 2.70882 -0.00002 0.00000 -0.01292 -0.01290 2.69592 D40 0.01066 -0.00003 0.00000 -0.01179 -0.01179 -0.00113 D41 1.80202 -0.00003 0.00000 -0.02064 -0.02065 1.78138 D42 0.01288 -0.00003 0.00000 -0.01543 -0.01543 -0.00255 D43 -2.68528 -0.00004 0.00000 -0.01429 -0.01431 -2.69960 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.034236 0.001800 NO RMS Displacement 0.010064 0.001200 NO Predicted change in Energy=-1.674967D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774931 0.685325 -0.122761 2 1 0 -4.837928 0.690675 0.167196 3 6 0 -3.019807 1.840088 0.098607 4 1 0 -3.516913 2.711923 0.553457 5 6 0 -1.645228 1.835481 -0.045754 6 1 0 -1.053010 2.693043 0.302729 7 6 0 -3.173749 -0.502469 -0.494689 8 1 0 -3.752593 -1.436501 -0.490676 9 6 0 -1.898170 -0.783216 1.173618 10 1 0 -2.761124 -1.010909 1.815876 11 1 0 -1.436846 -1.650580 0.678435 12 6 0 -1.151871 0.360961 1.394811 13 1 0 -0.099174 0.399298 1.077249 14 1 0 -1.421655 1.044578 2.212706 15 1 0 -2.285786 -0.513238 -1.145056 16 1 0 -1.153392 1.217598 -0.812551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101847 0.000000 3 C 1.397388 2.152073 0.000000 4 H 2.151963 2.445347 1.101862 0.000000 5 C 2.421657 3.398421 1.382147 2.151839 0.000000 6 H 3.408933 4.284093 2.153483 2.476699 1.098897 7 C 1.382246 2.152017 2.421419 3.398336 2.829121 8 H 2.153602 2.477019 3.408850 4.284294 3.917245 9 C 2.712828 3.439101 3.048842 3.901400 2.899727 10 H 2.768271 3.150659 3.338280 4.003048 3.579500 11 H 3.400735 4.160553 3.876432 4.834638 3.566579 12 C 3.047733 3.899073 2.712406 3.439233 2.119632 13 H 3.877244 4.834138 3.400546 4.159751 2.390406 14 H 3.334872 3.997534 2.767009 3.150119 2.403363 15 H 2.167762 3.112048 2.761092 3.847373 2.671190 16 H 2.762534 3.848813 2.168227 3.112108 1.100754 6 7 8 9 10 6 H 0.000000 7 C 3.917232 0.000000 8 H 4.997036 1.098860 0.000000 9 C 3.681999 2.118766 2.575954 0.000000 10 H 4.350462 2.401558 2.546433 1.099558 0.000000 11 H 4.376705 2.389813 2.602947 1.100157 1.859210 12 C 2.577019 2.898915 3.680989 1.383846 2.156157 13 H 2.602105 3.568919 4.379043 2.154998 3.101649 14 H 2.549774 3.576755 4.347102 2.155830 2.485292 15 H 3.727741 1.100714 1.852607 2.366301 3.039859 16 H 1.852259 2.672360 3.728765 2.915959 3.802587 11 12 13 14 15 11 H 0.000000 12 C 2.154229 0.000000 13 H 2.480004 1.100221 0.000000 14 H 3.101305 1.099576 1.858656 0.000000 15 H 2.310706 2.915632 3.248482 3.801063 0.000000 16 H 3.244969 2.367758 2.313511 3.042052 2.094915 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 1.253473 -0.702927 -0.286379 2 1 0 1.840298 -1.228769 -1.056569 3 6 0 1.258501 0.694452 -0.285758 4 1 0 1.850180 1.216557 -1.054797 5 6 0 0.388393 1.413356 0.512001 6 1 0 0.280830 2.497708 0.369924 7 6 0 0.378367 -1.415748 0.511543 8 1 0 0.263162 -2.499297 0.369624 9 6 0 -1.459085 -0.687210 -0.251457 10 1 0 -1.307525 -1.240083 -1.189747 11 1 0 -2.004229 -1.231520 0.533967 12 6 0 -1.453711 0.696624 -0.253365 13 1 0 -1.996260 1.248466 0.528682 14 1 0 -1.296761 1.245183 -1.193321 15 1 0 0.083935 -1.047215 1.506061 16 1 0 0.090741 1.047688 1.506662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760475 3.8563386 2.4525532 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 142.1859097062 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000483 0.000183 -0.009215 Ang= -1.06 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) = 0.111657416419 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 0.000215442 -0.000290034 -0.000037649 2 1 0.000012660 0.000002989 -0.000036941 3 6 0.000228256 -0.000017770 -0.000016122 4 1 0.000018774 -0.000013448 0.000020206 5 6 -0.000182158 -0.000192336 0.000151861 6 1 -0.000058868 0.000005259 0.000009077 7 6 -0.000011951 0.000315383 0.000210019 8 1 -0.000021674 0.000032563 0.000002294 9 6 0.000465275 0.000945993 -0.000056378 10 1 0.000093593 0.000017660 0.000016818 11 1 -0.000066905 -0.000186471 0.000133690 12 6 -0.000594263 -0.000636485 -0.000227948 13 1 0.000007404 0.000041200 0.000076524 14 1 -0.000003062 -0.000050779 -0.000023630 15 1 -0.000040639 0.000008680 -0.000157699 16 1 -0.000061885 0.000017595 -0.000064123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945993 RMS 0.000226662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910943 RMS 0.000122587 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 11 12 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10745 0.00068 0.01115 0.01409 0.01518 Eigenvalues --- 0.01719 0.01869 0.02545 0.02672 0.02966 Eigenvalues --- 0.03328 0.03668 0.03891 0.04552 0.04852 Eigenvalues --- 0.05199 0.05409 0.05922 0.06160 0.06523 Eigenvalues --- 0.07070 0.07650 0.08950 0.10212 0.10418 Eigenvalues --- 0.10985 0.15711 0.16905 0.37237 0.38349 Eigenvalues --- 0.38685 0.38856 0.39500 0.40297 0.40548 Eigenvalues --- 0.41080 0.41609 0.42015 0.46333 0.55986 Eigenvalues --- 0.57976 0.77446 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R3 1 -0.59959 -0.58671 0.16075 -0.15763 0.15428 R5 R14 D16 D10 D13 1 0.15079 0.14821 0.13923 -0.13377 0.12515 RFO step: Lambda0=2.571500952D-08 Lambda=-8.39784378D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612569 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00002565 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00002 0.00000 0.00005 0.00005 2.08224 R2 2.64068 -0.00015 0.00000 0.00004 0.00005 2.64073 R3 2.61207 -0.00040 0.00000 -0.00161 -0.00161 2.61045 R4 2.08222 -0.00001 0.00000 -0.00012 -0.00012 2.08210 R5 2.61188 -0.00036 0.00000 -0.00083 -0.00083 2.61105 R6 2.07661 -0.00002 0.00000 -0.00008 -0.00008 2.07654 R7 4.00552 -0.00014 0.00000 -0.00254 -0.00254 4.00298 R8 2.08012 0.00001 0.00000 0.00010 0.00010 2.08022 R9 2.07654 -0.00002 0.00000 0.00021 0.00021 2.07675 R10 4.00389 -0.00002 0.00000 0.00299 0.00299 4.00687 R11 2.08005 0.00006 0.00000 0.00022 0.00022 2.08027 R12 2.07786 -0.00007 0.00000 0.00013 0.00013 2.07799 R13 2.07900 0.00006 0.00000 0.00043 0.00043 2.07942 R14 2.61509 -0.00091 0.00000 -0.00378 -0.00379 2.61130 R15 2.07912 -0.00001 0.00000 0.00015 0.00015 2.07926 R16 2.07790 -0.00005 0.00000 0.00019 0.00019 2.07809 A1 2.06647 -0.00002 0.00000 -0.00054 -0.00054 2.06594 A2 2.08815 -0.00002 0.00000 0.00001 0.00001 2.08815 A3 2.11498 0.00003 0.00000 0.00086 0.00086 2.11583 A4 2.06628 0.00003 0.00000 0.00031 0.00031 2.06659 A5 2.11545 -0.00004 0.00000 -0.00136 -0.00136 2.11409 A6 2.08798 0.00001 0.00000 0.00079 0.00079 2.08877 A7 2.09468 -0.00004 0.00000 -0.00006 -0.00006 2.09462 A8 1.73434 -0.00007 0.00000 -0.00241 -0.00242 1.73192 A9 2.11648 0.00000 0.00000 -0.00067 -0.00067 2.11581 A10 1.77411 0.00003 0.00000 -0.00033 -0.00033 1.77378 A11 2.00222 0.00003 0.00000 0.00078 0.00078 2.00300 A12 1.54975 0.00008 0.00000 0.00281 0.00281 1.55256 A13 2.09478 -0.00005 0.00000 -0.00159 -0.00159 2.09319 A14 1.73538 -0.00011 0.00000 -0.00113 -0.00114 1.73424 A15 2.11561 0.00004 0.00000 0.00114 0.00114 2.11675 A16 1.77382 0.00006 0.00000 -0.00017 -0.00016 1.77366 A17 2.00291 -0.00001 0.00000 -0.00011 -0.00012 2.00280 A18 1.54906 0.00012 0.00000 0.00309 0.00309 1.55216 A19 1.58567 0.00002 0.00000 -0.00271 -0.00270 1.58296 A20 1.57330 0.00001 0.00000 0.00340 0.00340 1.57671 A21 1.91875 0.00004 0.00000 0.00098 0.00095 1.91970 A22 2.01390 -0.00005 0.00000 -0.00095 -0.00094 2.01295 A23 2.09566 -0.00006 0.00000 -0.00184 -0.00184 2.09382 A24 2.09170 0.00008 0.00000 0.00201 0.00201 2.09371 A25 1.91879 0.00007 0.00000 -0.00065 -0.00068 1.91811 A26 1.57309 -0.00001 0.00000 -0.00131 -0.00130 1.57179 A27 1.58673 -0.00003 0.00000 0.00231 0.00233 1.58905 A28 2.09286 0.00002 0.00000 0.00201 0.00201 2.09487 A29 2.09510 -0.00002 0.00000 -0.00110 -0.00110 2.09400 A30 2.01284 -0.00001 0.00000 -0.00112 -0.00112 2.01172 D1 -0.00132 0.00001 0.00000 0.00053 0.00053 -0.00079 D2 2.96395 -0.00002 0.00000 -0.00109 -0.00109 2.96286 D3 -2.96586 0.00002 0.00000 -0.00160 -0.00160 -2.96746 D4 -0.00059 -0.00001 0.00000 -0.00323 -0.00322 -0.00381 D5 -0.01057 -0.00001 0.00000 -0.00329 -0.00329 -0.01386 D6 -1.91983 0.00001 0.00000 -0.00173 -0.00173 -1.92156 D7 2.71760 -0.00008 0.00000 -0.00494 -0.00494 2.71266 D8 2.95181 -0.00002 0.00000 -0.00118 -0.00119 2.95062 D9 1.04255 0.00000 0.00000 0.00038 0.00037 1.04292 D10 -0.60321 -0.00009 0.00000 -0.00284 -0.00284 -0.60605 D11 -2.95082 0.00002 0.00000 -0.00020 -0.00020 -2.95101 D12 -1.04194 -0.00001 0.00000 -0.00225 -0.00224 -1.04418 D13 0.60416 0.00005 0.00000 -0.00054 -0.00054 0.60363 D14 0.01230 -0.00001 0.00000 -0.00189 -0.00189 0.01041 D15 1.92117 -0.00004 0.00000 -0.00394 -0.00393 1.91724 D16 -2.71591 0.00002 0.00000 -0.00223 -0.00223 -2.71814 D17 0.90569 0.00003 0.00000 0.01230 0.01230 0.91798 D18 3.03662 0.00006 0.00000 0.01377 0.01377 3.05039 D19 -1.23362 0.00005 0.00000 0.01264 0.01264 -1.22098 D20 3.06087 -0.00003 0.00000 0.01126 0.01126 3.07214 D21 -1.09137 0.00000 0.00000 0.01273 0.01273 -1.07864 D22 0.92157 -0.00001 0.00000 0.01161 0.01161 0.93317 D23 -1.21508 0.00002 0.00000 0.01265 0.01265 -1.20243 D24 0.91586 0.00005 0.00000 0.01412 0.01412 0.92998 D25 2.92880 0.00004 0.00000 0.01300 0.01300 2.94179 D26 1.23718 -0.00007 0.00000 0.00685 0.00685 1.24403 D27 -3.03201 -0.00012 0.00000 0.00593 0.00593 -3.02608 D28 -0.90227 -0.00002 0.00000 0.00981 0.00981 -0.89245 D29 -0.91839 0.00001 0.00000 0.00902 0.00902 -0.90937 D30 1.09560 -0.00005 0.00000 0.00810 0.00810 1.10370 D31 -3.05784 0.00005 0.00000 0.01198 0.01198 -3.04586 D32 -2.92616 -0.00002 0.00000 0.00848 0.00848 -2.91769 D33 -0.91217 -0.00007 0.00000 0.00756 0.00756 -0.90461 D34 1.21757 0.00003 0.00000 0.01144 0.01144 1.22901 D35 -0.00221 0.00001 0.00000 -0.01268 -0.01268 -0.01489 D36 -1.78613 -0.00004 0.00000 -0.01159 -0.01159 -1.79772 D37 1.80000 0.00000 0.00000 -0.01076 -0.01077 1.78924 D38 -1.80334 -0.00002 0.00000 -0.00898 -0.00898 -1.81232 D39 2.69592 -0.00006 0.00000 -0.00789 -0.00789 2.68804 D40 -0.00113 -0.00002 0.00000 -0.00707 -0.00707 -0.00820 D41 1.78138 0.00008 0.00000 -0.00676 -0.00677 1.77461 D42 -0.00255 0.00004 0.00000 -0.00568 -0.00567 -0.00822 D43 -2.69960 0.00008 0.00000 -0.00485 -0.00485 -2.70445 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.026677 0.001800 NO RMS Displacement 0.006128 0.001200 NO Predicted change in Energy=-4.197473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.773705 0.685885 -0.120416 2 1 0 -4.836040 0.692695 0.172020 3 6 0 -3.017342 1.840334 0.098496 4 1 0 -3.512454 2.712771 0.554213 5 6 0 -1.643441 1.832588 -0.047991 6 1 0 -1.048938 2.689467 0.298147 7 6 0 -3.175790 -0.501732 -0.494997 8 1 0 -3.756837 -1.434500 -0.487285 9 6 0 -1.894082 -0.783069 1.170519 10 1 0 -2.756350 -1.016872 1.811620 11 1 0 -1.428194 -1.647645 0.674231 12 6 0 -1.155862 0.362810 1.397400 13 1 0 -0.100628 0.408030 1.089025 14 1 0 -1.435772 1.044070 2.213994 15 1 0 -2.292001 -0.514663 -1.151184 16 1 0 -1.154741 1.211893 -0.814595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101872 0.000000 3 C 1.397412 2.151777 0.000000 4 H 2.152125 2.445129 1.101798 0.000000 5 C 2.420371 3.397124 1.381710 2.151879 0.000000 6 H 3.407915 4.283124 2.153021 2.476898 1.098857 7 C 1.381392 2.151278 2.421283 3.398119 2.827888 8 H 2.151955 2.474737 3.408010 4.283024 3.915774 9 C 2.712438 3.439476 3.048473 3.901263 2.896420 10 H 2.768963 3.152146 3.341637 4.007868 3.579964 11 H 3.402682 4.164471 3.875933 4.834435 3.560892 12 C 3.043229 3.892826 2.708382 3.433192 2.118286 13 H 3.877041 4.831777 3.397038 4.151917 2.387979 14 H 3.323206 3.981827 2.758755 3.138797 2.404467 15 H 2.167774 3.111386 2.762940 3.848924 2.673434 16 H 2.759989 3.846419 2.167477 3.112086 1.100804 6 7 8 9 10 6 H 0.000000 7 C 3.916161 0.000000 8 H 4.995671 1.098969 0.000000 9 C 3.678832 2.120346 2.577311 0.000000 10 H 4.352333 2.400371 2.541723 1.099627 0.000000 11 H 4.369875 2.394640 2.610964 1.100384 1.858904 12 C 2.575484 2.899777 3.680684 1.381841 2.153291 13 H 2.594173 3.576788 4.387202 2.154492 3.099250 14 H 2.554885 3.571525 4.339074 2.153445 2.480587 15 H 3.729908 1.100833 1.852730 2.370799 3.040731 16 H 1.852731 2.668949 3.725779 2.909841 3.798624 11 12 13 14 15 11 H 0.000000 12 C 2.153849 0.000000 13 H 2.481992 1.100300 0.000000 14 H 3.101008 1.099677 1.858148 0.000000 15 H 2.315589 2.925073 3.266805 3.806206 0.000000 16 H 3.235480 2.369359 2.319723 3.046225 2.094671 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 1.254289 -0.697193 -0.288955 2 1 0 1.841733 -1.218718 -1.061642 3 6 0 1.254632 0.700213 -0.285008 4 1 0 1.842695 1.226399 -1.053949 5 6 0 0.382176 1.412459 0.515398 6 1 0 0.269988 2.496783 0.377045 7 6 0 0.385644 -1.415422 0.509699 8 1 0 0.274536 -2.498865 0.362942 9 6 0 -1.457812 -0.690602 -0.246721 10 1 0 -1.307944 -1.247427 -1.183025 11 1 0 -2.001790 -1.232532 0.541469 12 6 0 -1.453592 0.691192 -0.257172 13 1 0 -2.000224 1.249344 0.517630 14 1 0 -1.292674 1.233052 -1.200456 15 1 0 0.094892 -1.053288 1.507775 16 1 0 0.086759 1.041367 1.508771 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3777374 3.8595887 2.4554996 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 142.2133266213 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000333 -0.000227 -0.001803 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660676431 A.U. after 12 cycles NFock= 11 Conv=0.73D-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 -0.000427436 0.000301908 -0.000095511 2 1 -0.000006764 -0.000023628 0.000067990 3 6 -0.000002494 0.000045985 0.000074888 4 1 0.000008702 0.000015191 0.000002797 5 6 0.000102814 0.000182742 -0.000063018 6 1 0.000010463 0.000029129 -0.000020815 7 6 0.000033381 -0.000413085 -0.000212556 8 1 0.000094285 -0.000048599 -0.000032246 9 6 -0.000457753 -0.000958604 -0.000074163 10 1 -0.000100441 -0.000103011 -0.000085274 11 1 -0.000179067 0.000037278 0.000022320 12 6 0.000803020 0.000824242 0.000234581 13 1 -0.000006668 0.000028888 -0.000046158 14 1 0.000055636 0.000068019 0.000009078 15 1 0.000025690 -0.000006575 0.000182101 16 1 0.000046633 0.000020120 0.000035985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000958604 RMS 0.000258137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001268099 RMS 0.000159425 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 11 12 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10718 -0.00074 0.01101 0.01374 0.01493 Eigenvalues --- 0.01725 0.01851 0.02565 0.02696 0.02976 Eigenvalues --- 0.03333 0.03662 0.03909 0.04556 0.04850 Eigenvalues --- 0.05197 0.05403 0.05927 0.06138 0.06582 Eigenvalues --- 0.07061 0.07647 0.08915 0.10215 0.10414 Eigenvalues --- 0.10960 0.15680 0.16843 0.37265 0.38372 Eigenvalues --- 0.38685 0.38855 0.39591 0.40293 0.40553 Eigenvalues --- 0.41087 0.41618 0.42015 0.46457 0.56248 Eigenvalues --- 0.58021 0.77500 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R3 1 -0.60022 -0.58562 0.15958 -0.15892 0.15373 R5 R14 D16 D10 D13 1 0.15113 0.14626 0.13872 -0.13449 0.12537 RFO step: Lambda0=5.425213675D-08 Lambda=-7.44450541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08009912 RMS(Int)= 0.00355362 Iteration 2 RMS(Cart)= 0.00436571 RMS(Int)= 0.00111743 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00111743 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 0.00002 0.00000 0.00060 0.00060 2.08283 R2 2.64073 0.00032 0.00000 -0.00253 -0.00165 2.63907 R3 2.61045 0.00051 0.00000 -0.00713 -0.00669 2.60376 R4 2.08210 0.00001 0.00000 0.00080 0.00080 2.08290 R5 2.61105 0.00025 0.00000 -0.00540 -0.00493 2.60613 R6 2.07654 0.00002 0.00000 0.00007 0.00007 2.07661 R7 4.00298 0.00013 0.00000 0.02870 0.02842 4.03140 R8 2.08022 -0.00002 0.00000 -0.00078 -0.00078 2.07944 R9 2.07675 -0.00001 0.00000 0.00143 0.00143 2.07818 R10 4.00687 0.00001 0.00000 -0.02225 -0.02258 3.98430 R11 2.08027 -0.00009 0.00000 0.00200 0.00200 2.08227 R12 2.07799 0.00005 0.00000 0.00094 0.00094 2.07893 R13 2.07942 -0.00012 0.00000 0.00432 0.00432 2.08375 R14 2.61130 0.00127 0.00000 -0.02121 -0.02209 2.58921 R15 2.07926 0.00001 0.00000 0.00102 0.00102 2.08029 R16 2.07809 0.00003 0.00000 0.00023 0.00023 2.07832 A1 2.06594 0.00003 0.00000 -0.00451 -0.00425 2.06169 A2 2.08815 0.00000 0.00000 0.00056 0.00099 2.08914 A3 2.11583 -0.00004 0.00000 0.00506 0.00426 2.12009 A4 2.06659 -0.00004 0.00000 -0.00454 -0.00425 2.06233 A5 2.11409 0.00012 0.00000 0.00181 0.00103 2.11513 A6 2.08877 -0.00007 0.00000 0.00131 0.00165 2.09041 A7 2.09462 0.00003 0.00000 -0.00548 -0.00495 2.08967 A8 1.73192 0.00005 0.00000 0.01668 0.01418 1.74610 A9 2.11581 -0.00002 0.00000 0.00937 0.00934 2.12515 A10 1.77378 -0.00001 0.00000 -0.00782 -0.00636 1.76742 A11 2.00300 -0.00002 0.00000 -0.00003 -0.00029 2.00270 A12 1.55256 -0.00003 0.00000 -0.01917 -0.01878 1.53378 A13 2.09319 0.00007 0.00000 -0.00554 -0.00501 2.08818 A14 1.73424 0.00007 0.00000 -0.02256 -0.02440 1.70984 A15 2.11675 -0.00002 0.00000 -0.00025 -0.00027 2.11647 A16 1.77366 -0.00005 0.00000 0.00995 0.01118 1.78484 A17 2.00280 -0.00002 0.00000 -0.00194 -0.00243 2.00037 A18 1.55216 -0.00012 0.00000 0.03477 0.03474 1.58690 A19 1.58296 -0.00004 0.00000 0.04220 0.04444 1.62740 A20 1.57671 -0.00006 0.00000 -0.00908 -0.00690 1.56980 A21 1.91970 -0.00003 0.00000 -0.01160 -0.01695 1.90276 A22 2.01295 -0.00009 0.00000 0.00923 0.00887 2.02182 A23 2.09382 0.00008 0.00000 -0.01835 -0.01810 2.07572 A24 2.09371 0.00006 0.00000 0.00134 0.00179 2.09550 A25 1.91811 -0.00009 0.00000 0.02013 0.01473 1.93284 A26 1.57179 0.00002 0.00000 0.01404 0.01618 1.58797 A27 1.58905 0.00001 0.00000 -0.03604 -0.03373 1.55532 A28 2.09487 0.00005 0.00000 -0.00470 -0.00440 2.09047 A29 2.09400 0.00001 0.00000 0.00578 0.00615 2.10015 A30 2.01172 -0.00003 0.00000 -0.00096 -0.00109 2.01063 D1 -0.00079 -0.00002 0.00000 0.02351 0.02338 0.02259 D2 2.96286 0.00003 0.00000 0.01450 0.01372 2.97658 D3 -2.96746 0.00002 0.00000 0.01625 0.01666 -2.95079 D4 -0.00381 0.00006 0.00000 0.00724 0.00701 0.00320 D5 -0.01386 0.00001 0.00000 0.01818 0.01794 0.00408 D6 -1.92156 0.00001 0.00000 0.02325 0.02232 -1.89924 D7 2.71266 0.00011 0.00000 -0.00401 -0.00369 2.70897 D8 2.95062 -0.00002 0.00000 0.02503 0.02424 2.97486 D9 1.04292 -0.00003 0.00000 0.03010 0.02863 1.07155 D10 -0.60605 0.00008 0.00000 0.00285 0.00262 -0.60343 D11 -2.95101 -0.00006 0.00000 0.03691 0.03786 -2.91315 D12 -1.04418 -0.00003 0.00000 0.03652 0.03772 -1.00646 D13 0.60363 -0.00003 0.00000 0.02606 0.02621 0.62984 D14 0.01041 -0.00001 0.00000 0.02720 0.02746 0.03786 D15 1.91724 0.00002 0.00000 0.02681 0.02732 1.94456 D16 -2.71814 0.00001 0.00000 0.01635 0.01581 -2.70233 D17 0.91798 -0.00008 0.00000 -0.15118 -0.15162 0.76636 D18 3.05039 -0.00004 0.00000 -0.14568 -0.14564 2.90475 D19 -1.22098 -0.00007 0.00000 -0.14670 -0.14699 -1.36798 D20 3.07214 -0.00003 0.00000 -0.15375 -0.15406 2.91808 D21 -1.07864 0.00001 0.00000 -0.14824 -0.14808 -1.22672 D22 0.93317 -0.00002 0.00000 -0.14926 -0.14943 0.78374 D23 -1.20243 -0.00006 0.00000 -0.15857 -0.15872 -1.36115 D24 0.92998 -0.00002 0.00000 -0.15306 -0.15274 0.77724 D25 2.94179 -0.00005 0.00000 -0.15408 -0.15409 2.78770 D26 1.24403 0.00009 0.00000 -0.14853 -0.14811 1.09592 D27 -3.02608 -0.00001 0.00000 -0.13893 -0.13865 3.11845 D28 -0.89245 0.00003 0.00000 -0.14416 -0.14342 -1.03587 D29 -0.90937 0.00001 0.00000 -0.13789 -0.13774 -1.04711 D30 1.10370 -0.00009 0.00000 -0.12829 -0.12828 0.97542 D31 -3.04586 -0.00005 0.00000 -0.13352 -0.13305 3.10428 D32 -2.91769 0.00005 0.00000 -0.14425 -0.14445 -3.06214 D33 -0.90461 -0.00004 0.00000 -0.13465 -0.13499 -1.03961 D34 1.22901 -0.00001 0.00000 -0.13988 -0.13976 1.08925 D35 -0.01489 0.00004 0.00000 0.17142 0.17130 0.15641 D36 -1.79772 0.00005 0.00000 0.14264 0.14318 -1.65453 D37 1.78924 -0.00001 0.00000 0.14256 0.14178 1.93102 D38 -1.81232 0.00007 0.00000 0.13536 0.13604 -1.67628 D39 2.68804 0.00007 0.00000 0.10658 0.10793 2.79596 D40 -0.00820 0.00002 0.00000 0.10650 0.10653 0.09833 D41 1.77461 -0.00002 0.00000 0.15287 0.15224 1.92685 D42 -0.00822 -0.00002 0.00000 0.12409 0.12412 0.11590 D43 -2.70445 -0.00007 0.00000 0.12401 0.12272 -2.58173 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.286475 0.001800 NO RMS Displacement 0.080005 0.001200 NO Predicted change in Energy=-2.261699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.761018 0.661381 -0.136227 2 1 0 -4.829305 0.644506 0.134506 3 6 0 -3.038922 1.831975 0.105861 4 1 0 -3.563917 2.679102 0.576660 5 6 0 -1.666478 1.864542 -0.025516 6 1 0 -1.101099 2.718814 0.372142 7 6 0 -3.133361 -0.506396 -0.511491 8 1 0 -3.704681 -1.445593 -0.541549 9 6 0 -1.940534 -0.762644 1.208057 10 1 0 -2.810991 -0.867395 1.872590 11 1 0 -1.540034 -1.700707 0.789104 12 6 0 -1.124308 0.328406 1.351946 13 1 0 -0.100298 0.302027 0.948762 14 1 0 -1.284176 1.036487 2.178155 15 1 0 -2.237431 -0.493513 -1.152819 16 1 0 -1.145624 1.291068 -0.806988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102188 0.000000 3 C 1.396538 2.148575 0.000000 4 H 2.149012 2.436450 1.102223 0.000000 5 C 2.418046 3.393754 1.379102 2.150906 0.000000 6 H 3.400976 4.273025 2.147684 2.471615 1.098893 7 C 1.377853 2.148979 2.420335 3.393648 2.830064 8 H 2.146346 2.467862 3.406586 4.275899 3.921422 9 C 2.673782 3.387858 3.025449 3.857415 2.915290 10 H 2.697230 3.062739 3.234174 3.850191 3.517982 11 H 3.371715 4.092410 3.897862 4.829489 3.659316 12 C 3.045943 3.912682 2.734812 3.475419 2.133323 13 H 3.834998 4.810802 3.418587 4.217298 2.417353 14 H 3.410544 4.110729 2.829548 3.234222 2.384953 15 H 2.165308 3.109679 2.763071 3.849175 2.675299 16 H 2.772491 3.856677 2.170357 3.112758 1.100391 6 7 8 9 10 6 H 0.000000 7 C 3.913167 0.000000 8 H 4.995574 1.099728 0.000000 9 C 3.677493 2.108399 2.576772 0.000000 10 H 4.246877 2.432711 2.638382 1.100124 0.000000 11 H 4.460794 2.378364 2.553706 1.102671 1.866463 12 C 2.583526 2.864540 3.659333 1.370153 2.132114 13 H 2.678611 3.461988 4.273965 2.141781 3.093357 14 H 2.474960 3.610287 4.406399 2.146804 2.459532 15 H 3.733069 1.101890 1.852817 2.394643 3.101912 16 H 1.852239 2.696163 3.756134 2.984965 3.822635 11 12 13 14 15 11 H 0.000000 12 C 2.146373 0.000000 13 H 2.471695 1.100840 0.000000 14 H 3.080123 1.099799 1.858065 0.000000 15 H 2.390553 2.861546 3.101107 3.787478 0.000000 16 H 3.413764 2.363931 2.270147 2.999181 2.120464 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 1.198213 -0.779062 -0.268710 2 1 0 1.755216 -1.357783 -1.023461 3 6 0 1.297831 0.613531 -0.301591 4 1 0 1.911365 1.072638 -1.093861 5 6 0 0.484763 1.406353 0.480890 6 1 0 0.426357 2.486321 0.286404 7 6 0 0.283738 -1.415909 0.541623 8 1 0 0.119785 -2.497732 0.431264 9 6 0 -1.469860 -0.608439 -0.305861 10 1 0 -1.282437 -1.068903 -1.287247 11 1 0 -2.080422 -1.201904 0.394779 12 6 0 -1.431188 0.756757 -0.196033 13 1 0 -1.921125 1.250661 0.657120 14 1 0 -1.307957 1.382725 -1.091877 15 1 0 0.014663 -1.009425 1.529818 16 1 0 0.183573 1.104017 1.495157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877059 3.8695273 2.4649077 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 142.3175027959 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.001823 -0.000232 0.029103 Ang= 3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112422003261 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 -0.004392959 0.002839180 -0.000946704 2 1 -0.000058004 -0.000310848 0.000338804 3 6 0.000209708 0.000835337 0.001586704 4 1 0.000259201 0.000136177 -0.000041937 5 6 0.001727114 0.001525730 -0.000683871 6 1 0.000399518 0.000374007 -0.000622480 7 6 -0.000153983 -0.003530928 -0.002926721 8 1 0.000717486 -0.000277786 0.000549500 9 6 -0.005811881 -0.011408129 -0.000366944 10 1 -0.000843375 -0.002176028 -0.000641726 11 1 -0.001961801 0.001067065 -0.000793210 12 6 0.010237712 0.010107297 0.002726518 13 1 0.000346143 0.000561716 0.000608122 14 1 -0.000485147 0.001002598 -0.000602023 15 1 0.000361245 -0.000331973 0.001800853 16 1 -0.000550977 -0.000413415 0.000015116 ------------------------------------------------------------------- Cartesian Forces: Max 0.011408129 RMS 0.003084013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015300304 RMS 0.001861410 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 10 11 18 19 22 23 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 --- -0.10775 0.00132 0.01036 0.01386 0.01444 Eigenvalues --- 0.01689 0.01931 0.02594 0.02731 0.02999 Eigenvalues --- 0.03380 0.03636 0.03836 0.04561 0.04859 Eigenvalues --- 0.05203 0.05433 0.05957 0.06123 0.06709 Eigenvalues --- 0.07157 0.07686 0.08974 0.10225 0.10399 Eigenvalues --- 0.10807 0.15816 0.17030 0.37318 0.38409 Eigenvalues --- 0.38684 0.38855 0.39822 0.40309 0.40571 Eigenvalues --- 0.41132 0.41628 0.42015 0.46777 0.57159 Eigenvalues --- 0.58345 0.78120 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R5 1 -0.60024 -0.58100 0.16503 -0.15907 0.15505 R3 D16 R14 D13 D10 1 0.14558 0.14499 0.13982 0.13234 -0.13179 RFO step: Lambda0=5.366928202D-06 Lambda=-1.27905518D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03682845 RMS(Int)= 0.00080938 Iteration 2 RMS(Cart)= 0.00094319 RMS(Int)= 0.00023841 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00023841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08283 0.00014 0.00000 -0.00083 -0.00083 2.08201 R2 2.63907 0.00345 0.00000 0.00098 0.00122 2.64029 R3 2.60376 0.00480 0.00000 0.01004 0.01017 2.61393 R4 2.08290 -0.00004 0.00000 -0.00035 -0.00035 2.08254 R5 2.60613 0.00245 0.00000 0.00633 0.00644 2.61257 R6 2.07661 0.00027 0.00000 0.00052 0.00052 2.07713 R7 4.03140 0.00121 0.00000 -0.01862 -0.01864 4.01275 R8 2.07944 -0.00006 0.00000 0.00054 0.00054 2.07998 R9 2.07818 -0.00015 0.00000 -0.00225 -0.00225 2.07593 R10 3.98430 0.00029 0.00000 0.01677 0.01663 4.00092 R11 2.08227 -0.00076 0.00000 -0.00268 -0.00268 2.07959 R12 2.07893 0.00049 0.00000 -0.00122 -0.00122 2.07771 R13 2.08375 -0.00132 0.00000 -0.00538 -0.00538 2.07837 R14 2.58921 0.01530 0.00000 0.02999 0.02976 2.61898 R15 2.08029 0.00009 0.00000 -0.00130 -0.00130 2.07898 R16 2.07832 0.00026 0.00000 -0.00101 -0.00101 2.07731 A1 2.06169 0.00065 0.00000 0.00695 0.00701 2.06870 A2 2.08914 0.00008 0.00000 0.00001 0.00012 2.08926 A3 2.12009 -0.00076 0.00000 -0.00753 -0.00771 2.11238 A4 2.06233 -0.00032 0.00000 0.00277 0.00283 2.06517 A5 2.11513 0.00140 0.00000 0.00489 0.00466 2.11978 A6 2.09041 -0.00095 0.00000 -0.00496 -0.00493 2.08548 A7 2.08967 0.00016 0.00000 -0.00012 0.00001 2.08968 A8 1.74610 0.00083 0.00000 -0.00047 -0.00092 1.74517 A9 2.12515 -0.00044 0.00000 -0.00731 -0.00743 2.11773 A10 1.76742 -0.00026 0.00000 0.00317 0.00335 1.77077 A11 2.00270 0.00009 0.00000 0.00175 0.00165 2.00435 A12 1.53378 -0.00016 0.00000 0.01222 0.01241 1.54619 A13 2.08818 0.00068 0.00000 0.00877 0.00891 2.09709 A14 1.70984 0.00092 0.00000 0.01801 0.01773 1.72757 A15 2.11647 -0.00024 0.00000 -0.00374 -0.00375 2.11272 A16 1.78484 -0.00098 0.00000 -0.01485 -0.01471 1.77013 A17 2.00037 0.00004 0.00000 0.00657 0.00607 2.00644 A18 1.58690 -0.00125 0.00000 -0.03352 -0.03358 1.55332 A19 1.62740 -0.00058 0.00000 -0.02869 -0.02821 1.59920 A20 1.56980 -0.00063 0.00000 -0.01078 -0.01032 1.55948 A21 1.90276 -0.00038 0.00000 0.01094 0.00985 1.91260 A22 2.02182 -0.00112 0.00000 -0.00713 -0.00754 2.01428 A23 2.07572 0.00105 0.00000 0.02029 0.02029 2.09601 A24 2.09550 0.00068 0.00000 -0.00186 -0.00174 2.09376 A25 1.93284 -0.00150 0.00000 -0.00932 -0.01036 1.92248 A26 1.58797 0.00042 0.00000 -0.00291 -0.00254 1.58543 A27 1.55532 0.00020 0.00000 0.01318 0.01361 1.56893 A28 2.09047 0.00046 0.00000 -0.00355 -0.00344 2.08704 A29 2.10015 0.00031 0.00000 0.00053 0.00055 2.10071 A30 2.01063 -0.00041 0.00000 0.00321 0.00316 2.01379 D1 0.02259 -0.00020 0.00000 -0.01009 -0.01020 0.01239 D2 2.97658 0.00045 0.00000 0.00571 0.00555 2.98213 D3 -2.95079 0.00000 0.00000 -0.00627 -0.00634 -2.95713 D4 0.00320 0.00064 0.00000 0.00953 0.00942 0.01261 D5 0.00408 -0.00022 0.00000 -0.02375 -0.02380 -0.01972 D6 -1.89924 0.00013 0.00000 -0.02065 -0.02090 -1.92013 D7 2.70897 0.00108 0.00000 0.00866 0.00870 2.71767 D8 2.97486 -0.00036 0.00000 -0.02699 -0.02707 2.94779 D9 1.07155 -0.00001 0.00000 -0.02389 -0.02417 1.04738 D10 -0.60343 0.00094 0.00000 0.00542 0.00543 -0.59800 D11 -2.91315 -0.00101 0.00000 -0.02932 -0.02920 -2.94236 D12 -1.00646 -0.00071 0.00000 -0.02583 -0.02574 -1.03220 D13 0.62984 -0.00047 0.00000 -0.01310 -0.01315 0.61669 D14 0.03786 -0.00028 0.00000 -0.01244 -0.01243 0.02543 D15 1.94456 0.00002 0.00000 -0.00894 -0.00897 1.93558 D16 -2.70233 0.00025 0.00000 0.00378 0.00362 -2.69871 D17 0.76636 -0.00023 0.00000 0.06496 0.06478 0.83114 D18 2.90475 0.00009 0.00000 0.05727 0.05723 2.96198 D19 -1.36798 -0.00032 0.00000 0.06066 0.06058 -1.30739 D20 2.91808 0.00015 0.00000 0.06575 0.06561 2.98369 D21 -1.22672 0.00046 0.00000 0.05806 0.05806 -1.16865 D22 0.78374 0.00005 0.00000 0.06145 0.06142 0.84516 D23 -1.36115 0.00020 0.00000 0.07017 0.07007 -1.29108 D24 0.77724 0.00051 0.00000 0.06248 0.06252 0.83976 D25 2.78770 0.00010 0.00000 0.06587 0.06587 2.85357 D26 1.09592 0.00132 0.00000 0.07639 0.07642 1.17234 D27 3.11845 0.00014 0.00000 0.06782 0.06803 -3.09670 D28 -1.03587 0.00054 0.00000 0.06378 0.06400 -0.97188 D29 -1.04711 0.00057 0.00000 0.06529 0.06536 -0.98175 D30 0.97542 -0.00061 0.00000 0.05672 0.05697 1.03239 D31 3.10428 -0.00021 0.00000 0.05268 0.05294 -3.12596 D32 -3.06214 0.00096 0.00000 0.06865 0.06836 -2.99378 D33 -1.03961 -0.00022 0.00000 0.06007 0.05997 -0.97963 D34 1.08925 0.00018 0.00000 0.05603 0.05594 1.14520 D35 0.15641 -0.00013 0.00000 -0.07501 -0.07497 0.08144 D36 -1.65453 0.00011 0.00000 -0.06309 -0.06299 -1.71753 D37 1.93102 -0.00074 0.00000 -0.06436 -0.06450 1.86652 D38 -1.67628 0.00032 0.00000 -0.05668 -0.05649 -1.73276 D39 2.79596 0.00056 0.00000 -0.04476 -0.04451 2.75146 D40 0.09833 -0.00029 0.00000 -0.04603 -0.04601 0.05232 D41 1.92685 -0.00085 0.00000 -0.08210 -0.08219 1.84466 D42 0.11590 -0.00061 0.00000 -0.07018 -0.07021 0.04569 D43 -2.58173 -0.00146 0.00000 -0.07145 -0.07172 -2.65345 Item Value Threshold Converged? Maximum Force 0.015300 0.000450 NO RMS Force 0.001861 0.000300 NO Maximum Displacement 0.149617 0.001800 NO RMS Displacement 0.036778 0.001200 NO Predicted change in Energy=-7.145330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.775427 0.675392 -0.133484 2 1 0 -4.843886 0.671624 0.135281 3 6 0 -3.031411 1.833659 0.105212 4 1 0 -3.540106 2.696431 0.564924 5 6 0 -1.655805 1.848549 -0.032000 6 1 0 -1.080231 2.708139 0.339479 7 6 0 -3.157322 -0.505694 -0.502695 8 1 0 -3.724450 -1.446488 -0.509994 9 6 0 -1.919642 -0.775428 1.193748 10 1 0 -2.791400 -0.946569 1.841515 11 1 0 -1.495527 -1.675769 0.725639 12 6 0 -1.128935 0.348205 1.375285 13 1 0 -0.091303 0.346887 1.009701 14 1 0 -1.338221 1.048088 2.196713 15 1 0 -2.256708 -0.501441 -1.135080 16 1 0 -1.151803 1.256475 -0.811052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101750 0.000000 3 C 1.397182 2.153206 0.000000 4 H 2.151221 2.446279 1.102035 0.000000 5 C 2.424746 3.402498 1.382512 2.150770 0.000000 6 H 3.408788 4.284178 2.150976 2.470212 1.099171 7 C 1.383234 2.153506 2.420326 3.397049 2.831707 8 H 2.155629 2.481112 3.408541 4.284066 3.919827 9 C 2.703768 3.430089 3.037808 3.882671 2.908148 10 H 2.738555 3.121294 3.286643 3.932136 3.551382 11 H 3.385852 4.131620 3.880716 4.829314 3.608396 12 C 3.063879 3.929767 2.727467 3.461878 2.123458 13 H 3.871376 4.843253 3.416552 4.196716 2.405784 14 H 3.392446 4.084227 2.803282 3.198135 2.389301 15 H 2.166711 3.111814 2.755210 3.842332 2.664643 16 H 2.771309 3.856043 2.169241 3.109787 1.100678 6 7 8 9 10 6 H 0.000000 7 C 3.918199 0.000000 8 H 4.997442 1.098536 0.000000 9 C 3.683697 2.117198 2.571069 0.000000 10 H 4.305938 2.413211 2.578779 1.099479 0.000000 11 H 4.420434 2.374751 2.558801 1.099824 1.859086 12 C 2.577703 2.893148 3.675855 1.385903 2.158148 13 H 2.646260 3.523450 4.327289 2.153204 3.107324 14 H 2.504326 3.606961 4.386715 2.160833 2.493301 15 H 3.722879 1.100470 1.854215 2.368992 3.056821 16 H 1.853692 2.687457 3.743683 2.955914 3.818087 11 12 13 14 15 11 H 0.000000 12 C 2.157059 0.000000 13 H 2.478643 1.100151 0.000000 14 H 3.099710 1.099264 1.858894 0.000000 15 H 2.328244 2.880227 3.163657 3.787546 0.000000 16 H 3.328306 2.367604 2.295028 3.020733 2.101446 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 1.264880 -0.692634 -0.275188 2 1 0 1.869487 -1.222659 -1.028433 3 6 0 1.249929 0.704339 -0.294183 4 1 0 1.835123 1.223014 -1.070718 5 6 0 0.374603 1.427236 0.494844 6 1 0 0.252167 2.506349 0.325435 7 6 0 0.390489 -1.404252 0.526295 8 1 0 0.285570 -2.490428 0.399812 9 6 0 -1.438827 -0.709422 -0.282001 10 1 0 -1.244730 -1.215856 -1.238403 11 1 0 -1.981451 -1.305658 0.466114 12 6 0 -1.476467 0.674744 -0.223743 13 1 0 -2.015069 1.169230 0.598281 14 1 0 -1.361897 1.272706 -1.139000 15 1 0 0.080168 -1.019075 1.509338 16 1 0 0.092991 1.082318 1.501432 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3737861 3.8514803 2.4486530 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 142.1479393384 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 -0.000676 0.000757 -0.034295 Ang= -3.93 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) = 0.111790907547 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.000929373 -0.000818051 -0.000688358 2 1 0.000175122 -0.000052940 0.000256782 3 6 0.000271041 0.000256533 -0.000129344 4 1 -0.000020986 -0.000094020 0.000160335 5 6 -0.000529896 -0.000424999 0.000297086 6 1 0.000184825 -0.000150189 -0.000300398 7 6 -0.000280483 0.001259346 0.001228968 8 1 -0.000257887 0.000093305 -0.000306074 9 6 0.001517200 0.003103255 -0.000317469 10 1 0.000449056 -0.000093124 0.000327510 11 1 0.000223687 -0.000238461 0.000063162 12 6 -0.002231781 -0.002405070 -0.000808254 13 1 0.000131276 0.000171685 0.000411170 14 1 -0.000417288 -0.000233468 -0.000008848 15 1 0.000034842 -0.000263106 -0.000313610 16 1 -0.000178100 -0.000110696 0.000127342 ------------------------------------------------------------------- Cartesian Forces: Max 0.003103255 RMS 0.000802223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003482505 RMS 0.000439488 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 10 11 18 19 21 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10818 -0.00032 0.00980 0.01356 0.01446 Eigenvalues --- 0.01697 0.01942 0.02589 0.02770 0.03002 Eigenvalues --- 0.03344 0.03622 0.03797 0.04649 0.04848 Eigenvalues --- 0.05098 0.05427 0.05938 0.06192 0.06722 Eigenvalues --- 0.07168 0.07668 0.09157 0.10214 0.10442 Eigenvalues --- 0.10762 0.15886 0.16980 0.37351 0.38431 Eigenvalues --- 0.38685 0.38856 0.39957 0.40359 0.40576 Eigenvalues --- 0.41142 0.41634 0.42018 0.47251 0.57322 Eigenvalues --- 0.58726 0.78069 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R5 1 -0.59259 -0.58426 0.16666 -0.15827 0.15558 R3 R14 D16 D13 D10 1 0.15158 0.14991 0.14530 0.13281 -0.12893 RFO step: Lambda0=7.548860414D-07 Lambda=-9.49112192D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10236910 RMS(Int)= 0.00670381 Iteration 2 RMS(Cart)= 0.00775163 RMS(Int)= 0.00193710 Iteration 3 RMS(Cart)= 0.00003219 RMS(Int)= 0.00193690 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00193690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08201 -0.00011 0.00000 0.00088 0.00088 2.08289 R2 2.64029 -0.00055 0.00000 -0.00006 0.00119 2.64148 R3 2.61393 -0.00137 0.00000 -0.01491 -0.01406 2.59987 R4 2.08254 0.00000 0.00000 -0.00158 -0.00158 2.08096 R5 2.61257 -0.00080 0.00000 -0.00440 -0.00395 2.60862 R6 2.07713 -0.00012 0.00000 -0.00226 -0.00226 2.07488 R7 4.01275 -0.00037 0.00000 -0.06091 -0.06144 3.95131 R8 2.07998 -0.00011 0.00000 0.00043 0.00043 2.08041 R9 2.07593 0.00006 0.00000 0.00319 0.00319 2.07912 R10 4.00092 -0.00013 0.00000 0.02786 0.02754 4.02846 R11 2.07959 0.00021 0.00000 0.00176 0.00176 2.08134 R12 2.07771 -0.00015 0.00000 0.00053 0.00053 2.07824 R13 2.07837 0.00025 0.00000 0.00464 0.00464 2.08301 R14 2.61898 -0.00348 0.00000 -0.03332 -0.03458 2.58440 R15 2.07898 -0.00001 0.00000 0.00228 0.00228 2.08126 R16 2.07731 -0.00008 0.00000 0.00302 0.00302 2.08032 A1 2.06870 -0.00013 0.00000 -0.00931 -0.00900 2.05969 A2 2.08926 -0.00009 0.00000 -0.00459 -0.00414 2.08512 A3 2.11238 0.00020 0.00000 0.01571 0.01469 2.12707 A4 2.06517 0.00013 0.00000 0.00400 0.00433 2.06950 A5 2.11978 -0.00038 0.00000 -0.01641 -0.01777 2.10202 A6 2.08548 0.00022 0.00000 0.00985 0.01053 2.09601 A7 2.08968 -0.00002 0.00000 0.01189 0.01275 2.10243 A8 1.74517 -0.00016 0.00000 -0.02249 -0.02596 1.71921 A9 2.11773 0.00011 0.00000 -0.01091 -0.01109 2.10663 A10 1.77077 0.00013 0.00000 0.00872 0.01147 1.78224 A11 2.00435 -0.00006 0.00000 -0.00098 -0.00124 2.00311 A12 1.54619 -0.00004 0.00000 0.01379 0.01356 1.55975 A13 2.09709 -0.00015 0.00000 -0.01257 -0.01216 2.08493 A14 1.72757 -0.00015 0.00000 0.02334 0.01907 1.74664 A15 2.11272 0.00014 0.00000 0.01706 0.01725 2.12997 A16 1.77013 0.00031 0.00000 0.00953 0.01232 1.78244 A17 2.00644 -0.00010 0.00000 -0.01020 -0.01037 1.99607 A18 1.55332 0.00015 0.00000 -0.01819 -0.01780 1.53552 A19 1.59920 0.00018 0.00000 -0.05467 -0.05084 1.54836 A20 1.55948 0.00010 0.00000 0.04004 0.04331 1.60279 A21 1.91260 0.00009 0.00000 0.02740 0.01809 1.93069 A22 2.01428 0.00005 0.00000 -0.01606 -0.01582 1.99846 A23 2.09601 -0.00021 0.00000 0.00385 0.00472 2.10072 A24 2.09376 0.00001 0.00000 0.00523 0.00486 2.09861 A25 1.92248 0.00033 0.00000 -0.00571 -0.01475 1.90772 A26 1.58543 -0.00014 0.00000 -0.03767 -0.03367 1.55176 A27 1.56893 -0.00002 0.00000 0.05846 0.06252 1.63145 A28 2.08704 0.00004 0.00000 0.02178 0.02226 2.10930 A29 2.10071 -0.00016 0.00000 -0.02087 -0.02058 2.08013 A30 2.01379 0.00005 0.00000 -0.00775 -0.00763 2.00616 D1 0.01239 -0.00004 0.00000 0.02931 0.02947 0.04186 D2 2.98213 -0.00020 0.00000 0.01329 0.01231 2.99444 D3 -2.95713 0.00008 0.00000 0.01787 0.01937 -2.93776 D4 0.01261 -0.00007 0.00000 0.00184 0.00221 0.01482 D5 -0.01972 0.00028 0.00000 -0.04307 -0.04362 -0.06334 D6 -1.92013 0.00006 0.00000 -0.06562 -0.06667 -1.98680 D7 2.71767 -0.00005 0.00000 -0.06191 -0.06107 2.65660 D8 2.94779 0.00015 0.00000 -0.03191 -0.03381 2.91398 D9 1.04738 -0.00008 0.00000 -0.05446 -0.05686 0.99052 D10 -0.59800 -0.00019 0.00000 -0.05075 -0.05126 -0.64926 D11 -2.94236 0.00007 0.00000 -0.05244 -0.05067 -2.99303 D12 -1.03220 0.00012 0.00000 -0.05224 -0.04937 -1.08157 D13 0.61669 -0.00001 0.00000 -0.05229 -0.05160 0.56509 D14 0.02543 -0.00009 0.00000 -0.06925 -0.06875 -0.04332 D15 1.93558 -0.00005 0.00000 -0.06906 -0.06745 1.86814 D16 -2.69871 -0.00017 0.00000 -0.06911 -0.06968 -2.76839 D17 0.83114 0.00020 0.00000 0.20112 0.20026 1.03141 D18 2.96198 0.00026 0.00000 0.20687 0.20690 -3.11430 D19 -1.30739 0.00031 0.00000 0.19982 0.19891 -1.10848 D20 2.98369 0.00017 0.00000 0.20886 0.20849 -3.09100 D21 -1.16865 0.00023 0.00000 0.21460 0.21513 -0.95353 D22 0.84516 0.00028 0.00000 0.20756 0.20714 1.05230 D23 -1.29108 0.00011 0.00000 0.21138 0.21113 -1.07995 D24 0.83976 0.00017 0.00000 0.21712 0.21776 1.05753 D25 2.85357 0.00022 0.00000 0.21008 0.20978 3.06335 D26 1.17234 -0.00010 0.00000 0.18621 0.18668 1.35902 D27 -3.09670 -0.00005 0.00000 0.17114 0.17056 -2.92615 D28 -0.97188 0.00002 0.00000 0.19893 0.19942 -0.77246 D29 -0.98175 0.00001 0.00000 0.18851 0.18873 -0.79302 D30 1.03239 0.00006 0.00000 0.17343 0.17260 1.20500 D31 -3.12596 0.00013 0.00000 0.20122 0.20147 -2.92450 D32 -2.99378 0.00005 0.00000 0.20213 0.20239 -2.79139 D33 -0.97963 0.00010 0.00000 0.18706 0.18626 -0.79337 D34 1.14520 0.00017 0.00000 0.21485 0.21512 1.36032 D35 0.08144 -0.00010 0.00000 -0.22303 -0.22316 -0.14173 D36 -1.71753 -0.00017 0.00000 -0.18294 -0.18185 -1.89937 D37 1.86652 0.00002 0.00000 -0.16355 -0.16489 1.70162 D38 -1.73276 -0.00029 0.00000 -0.17471 -0.17362 -1.90639 D39 2.75146 -0.00036 0.00000 -0.13461 -0.13231 2.61915 D40 0.05232 -0.00017 0.00000 -0.11523 -0.11535 -0.06304 D41 1.84466 0.00009 0.00000 -0.15258 -0.15367 1.69098 D42 0.04569 0.00002 0.00000 -0.11248 -0.11236 -0.06666 D43 -2.65345 0.00021 0.00000 -0.09310 -0.09540 -2.74885 Item Value Threshold Converged? Maximum Force 0.003483 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.402519 0.001800 NO RMS Displacement 0.104818 0.001200 NO Predicted change in Energy=-9.257800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772026 0.701807 -0.117794 2 1 0 -4.839081 0.738085 0.155994 3 6 0 -2.998428 1.844933 0.102860 4 1 0 -3.472927 2.718724 0.576121 5 6 0 -1.627898 1.803365 -0.056772 6 1 0 -1.005887 2.655120 0.248463 7 6 0 -3.206892 -0.498861 -0.480866 8 1 0 -3.811336 -1.417059 -0.435541 9 6 0 -1.848549 -0.776518 1.138471 10 1 0 -2.695807 -1.098046 1.761563 11 1 0 -1.332112 -1.595300 0.611296 12 6 0 -1.187669 0.387767 1.417789 13 1 0 -0.118702 0.501875 1.178468 14 1 0 -1.551225 1.028362 2.235932 15 1 0 -2.344183 -0.555972 -1.163179 16 1 0 -1.169456 1.143777 -0.809609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102216 0.000000 3 C 1.397813 2.148474 0.000000 4 H 2.153818 2.442502 1.101197 0.000000 5 C 2.411314 3.389953 1.380421 2.154662 0.000000 6 H 3.406039 4.286835 2.155881 2.489516 1.097977 7 C 1.375791 2.144683 2.424370 3.397183 2.823707 8 H 2.142918 2.459841 3.404598 4.271145 3.909219 9 C 2.731924 3.493217 3.044129 3.895069 2.851857 10 H 2.815972 3.246975 3.391755 4.071476 3.586775 11 H 3.429497 4.236840 3.856206 4.816132 3.476309 12 C 3.022505 3.879131 2.670434 3.371078 2.090944 13 H 3.881628 4.835620 3.354632 4.065472 2.344646 14 H 3.252479 3.901333 2.703919 3.050448 2.421363 15 H 2.171077 3.104724 2.791996 3.875934 2.702530 16 H 2.728978 3.816166 2.160870 3.115555 1.100903 6 7 8 9 10 6 H 0.000000 7 C 3.914581 0.000000 8 H 4.992098 1.100224 0.000000 9 C 3.643945 2.131769 2.596216 0.000000 10 H 4.385380 2.376702 2.484641 1.099759 0.000000 11 H 4.278334 2.431007 2.697070 1.102281 1.852037 12 C 2.557588 2.910028 3.684543 1.367604 2.144831 13 H 2.507682 3.645789 4.463504 2.151338 3.088886 14 H 2.625598 3.529112 4.269069 2.133170 2.461037 15 H 3.754315 1.101399 1.850260 2.364717 2.995262 16 H 1.852142 2.637704 3.698289 2.818460 3.737171 11 12 13 14 15 11 H 0.000000 12 C 2.145658 0.000000 13 H 2.488411 1.101356 0.000000 14 H 3.093712 1.100860 1.856755 0.000000 15 H 2.291997 2.981537 3.399281 3.833125 0.000000 16 H 3.089979 2.352272 2.338497 3.071545 2.096222 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 1.325877 -0.549773 -0.291940 2 1 0 1.993062 -0.981630 -1.055645 3 6 0 1.162149 0.838281 -0.272416 4 1 0 1.671442 1.439564 -1.041646 5 6 0 0.211471 1.418897 0.542849 6 1 0 -0.014601 2.490058 0.458825 7 6 0 0.546558 -1.384055 0.475807 8 1 0 0.554277 -2.466198 0.277312 9 6 0 -1.391604 -0.817266 -0.207361 10 1 0 -1.223363 -1.422667 -1.109943 11 1 0 -1.879984 -1.356802 0.620534 12 6 0 -1.491881 0.543732 -0.296633 13 1 0 -2.109611 1.112536 0.416008 14 1 0 -1.342540 1.030077 -1.272880 15 1 0 0.225063 -1.110976 1.493230 16 1 0 -0.049169 0.967142 1.512370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4044624 3.8836244 2.4708203 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 142.4379073850 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998866 -0.005194 0.000579 -0.047318 Ang= -5.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112585964333 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 -0.004662809 0.005568829 0.001788153 2 1 -0.000113546 -0.000415742 0.001426901 3 6 -0.001338649 -0.000756929 -0.000768785 4 1 -0.000128039 0.000533978 -0.001084147 5 6 0.001489440 0.001397931 -0.000765627 6 1 0.000076820 0.000436861 0.000729089 7 6 0.002302274 -0.005930062 -0.003490155 8 1 0.000539794 -0.000030470 -0.000347830 9 6 -0.007676136 -0.018052140 -0.002666880 10 1 -0.000890604 0.000214068 0.000260448 11 1 -0.000791799 0.000984963 -0.000417410 12 6 0.009369175 0.013989034 0.005439046 13 1 0.000198329 -0.000658053 -0.000031741 14 1 0.000760996 0.001293449 0.000049844 15 1 0.000151845 0.000733472 0.001070944 16 1 0.000712907 0.000690812 -0.001191848 ------------------------------------------------------------------- Cartesian Forces: Max 0.018052140 RMS 0.004172445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018602419 RMS 0.002237735 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 12 13 16 17 20 21 24 25 28 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 --- -0.10682 0.00174 0.00646 0.01298 0.01437 Eigenvalues --- 0.01689 0.01928 0.02597 0.02650 0.02948 Eigenvalues --- 0.03305 0.03611 0.03786 0.04640 0.04782 Eigenvalues --- 0.05056 0.05336 0.05823 0.06171 0.06421 Eigenvalues --- 0.07165 0.07631 0.09341 0.10241 0.10392 Eigenvalues --- 0.10681 0.15657 0.16758 0.37386 0.38469 Eigenvalues --- 0.38685 0.38859 0.40156 0.40497 0.40577 Eigenvalues --- 0.41181 0.41641 0.42016 0.48187 0.58181 Eigenvalues --- 0.59349 0.77628 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R3 R14 1 0.59953 0.57259 0.16672 -0.15875 -0.15872 D43 R5 D16 D10 D13 1 -0.15705 -0.14674 -0.14600 0.13854 -0.13206 RFO step: Lambda0=4.418113551D-05 Lambda=-1.56514237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03738072 RMS(Int)= 0.00073543 Iteration 2 RMS(Cart)= 0.00085928 RMS(Int)= 0.00022995 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08289 0.00045 0.00000 -0.00059 -0.00059 2.08229 R2 2.64148 0.00182 0.00000 -0.00041 -0.00028 2.64120 R3 2.59987 0.00720 0.00000 0.01181 0.01186 2.61173 R4 2.08096 0.00001 0.00000 0.00085 0.00085 2.08182 R5 2.60862 0.00326 0.00000 0.00357 0.00365 2.61227 R6 2.07488 0.00059 0.00000 0.00153 0.00153 2.07641 R7 3.95131 0.00250 0.00000 0.04673 0.04666 3.99797 R8 2.08041 0.00070 0.00000 0.00027 0.00027 2.08067 R9 2.07912 -0.00029 0.00000 -0.00212 -0.00212 2.07700 R10 4.02846 0.00047 0.00000 -0.01224 -0.01226 4.01620 R11 2.08134 -0.00058 0.00000 -0.00139 -0.00139 2.07995 R12 2.07824 0.00077 0.00000 -0.00041 -0.00041 2.07783 R13 2.08301 -0.00090 0.00000 -0.00413 -0.00413 2.07888 R14 2.58440 0.01860 0.00000 0.03107 0.03094 2.61534 R15 2.08126 0.00013 0.00000 -0.00199 -0.00199 2.07927 R16 2.08032 0.00054 0.00000 -0.00212 -0.00212 2.07821 A1 2.05969 0.00038 0.00000 0.00602 0.00609 2.06578 A2 2.08512 0.00010 0.00000 0.00191 0.00199 2.08710 A3 2.12707 -0.00046 0.00000 -0.00910 -0.00931 2.11776 A4 2.06950 -0.00067 0.00000 -0.00260 -0.00257 2.06692 A5 2.10202 0.00165 0.00000 0.00996 0.00979 2.11180 A6 2.09601 -0.00090 0.00000 -0.00598 -0.00588 2.09013 A7 2.10243 0.00028 0.00000 -0.00538 -0.00530 2.09713 A8 1.71921 0.00042 0.00000 0.00703 0.00669 1.72590 A9 2.10663 -0.00036 0.00000 0.00700 0.00697 2.11361 A10 1.78224 -0.00062 0.00000 -0.00672 -0.00640 1.77584 A11 2.00311 -0.00014 0.00000 -0.00076 -0.00078 2.00233 A12 1.55975 0.00072 0.00000 -0.00208 -0.00219 1.55756 A13 2.08493 0.00043 0.00000 0.00524 0.00532 2.09025 A14 1.74664 0.00077 0.00000 -0.00387 -0.00448 1.74217 A15 2.12997 -0.00049 0.00000 -0.01093 -0.01092 2.11905 A16 1.78244 -0.00101 0.00000 -0.00895 -0.00861 1.77383 A17 1.99607 0.00014 0.00000 0.00730 0.00730 2.00336 A18 1.53552 -0.00006 0.00000 0.00831 0.00845 1.54396 A19 1.54836 0.00028 0.00000 0.02150 0.02193 1.57029 A20 1.60279 0.00011 0.00000 -0.01681 -0.01655 1.58624 A21 1.93069 -0.00116 0.00000 -0.00801 -0.00911 1.92158 A22 1.99846 0.00008 0.00000 0.01507 0.01515 2.01360 A23 2.10072 0.00006 0.00000 -0.00380 -0.00372 2.09701 A24 2.09861 0.00023 0.00000 -0.00812 -0.00822 2.09040 A25 1.90772 -0.00140 0.00000 0.00674 0.00573 1.91346 A26 1.55176 0.00086 0.00000 0.01226 0.01275 1.56451 A27 1.63145 0.00009 0.00000 -0.02881 -0.02831 1.60314 A28 2.10930 -0.00004 0.00000 -0.01264 -0.01262 2.09668 A29 2.08013 0.00058 0.00000 0.01174 0.01178 2.09191 A30 2.00616 -0.00035 0.00000 0.00502 0.00504 2.01119 D1 0.04186 -0.00053 0.00000 -0.03200 -0.03195 0.00991 D2 2.99444 -0.00011 0.00000 -0.02443 -0.02448 2.96996 D3 -2.93776 -0.00073 0.00000 -0.02391 -0.02366 -2.96142 D4 0.01482 -0.00031 0.00000 -0.01634 -0.01620 -0.00138 D5 -0.06334 0.00040 0.00000 0.03604 0.03598 -0.02737 D6 -1.98680 0.00094 0.00000 0.04742 0.04734 -1.93945 D7 2.65660 0.00064 0.00000 0.04233 0.04248 2.69908 D8 2.91398 0.00062 0.00000 0.02818 0.02795 2.94192 D9 0.99052 0.00116 0.00000 0.03956 0.03931 1.02984 D10 -0.64926 0.00086 0.00000 0.03447 0.03445 -0.61482 D11 -2.99303 -0.00020 0.00000 0.03025 0.03045 -2.96258 D12 -1.08157 -0.00057 0.00000 0.02486 0.02524 -1.05633 D13 0.56509 0.00047 0.00000 0.02803 0.02814 0.59323 D14 -0.04332 0.00026 0.00000 0.03834 0.03841 -0.00491 D15 1.86814 -0.00011 0.00000 0.03295 0.03319 1.90133 D16 -2.76839 0.00093 0.00000 0.03612 0.03609 -2.73230 D17 1.03141 -0.00063 0.00000 -0.06660 -0.06669 0.96471 D18 -3.11430 -0.00061 0.00000 -0.07394 -0.07391 3.09497 D19 -1.10848 -0.00090 0.00000 -0.06841 -0.06851 -1.17699 D20 -3.09100 -0.00039 0.00000 -0.07202 -0.07207 3.12012 D21 -0.95353 -0.00036 0.00000 -0.07936 -0.07928 -1.03281 D22 1.05230 -0.00065 0.00000 -0.07383 -0.07388 0.97842 D23 -1.07995 -0.00042 0.00000 -0.07388 -0.07392 -1.15387 D24 1.05753 -0.00039 0.00000 -0.08122 -0.08113 0.97639 D25 3.06335 -0.00069 0.00000 -0.07569 -0.07573 2.98762 D26 1.35902 0.00016 0.00000 -0.06908 -0.06900 1.29001 D27 -2.92615 0.00025 0.00000 -0.05330 -0.05337 -2.97952 D28 -0.77246 0.00022 0.00000 -0.07251 -0.07241 -0.84487 D29 -0.79302 -0.00023 0.00000 -0.07014 -0.07010 -0.86312 D30 1.20500 -0.00014 0.00000 -0.05435 -0.05447 1.15053 D31 -2.92450 -0.00017 0.00000 -0.07356 -0.07351 -2.99801 D32 -2.79139 -0.00030 0.00000 -0.07892 -0.07887 -2.87026 D33 -0.79337 -0.00021 0.00000 -0.06313 -0.06323 -0.85661 D34 1.36032 -0.00024 0.00000 -0.08234 -0.08227 1.27804 D35 -0.14173 0.00015 0.00000 0.07389 0.07380 -0.06792 D36 -1.89937 0.00003 0.00000 0.05987 0.05997 -1.83940 D37 1.70162 -0.00038 0.00000 0.04832 0.04812 1.74974 D38 -1.90639 0.00054 0.00000 0.05404 0.05414 -1.85225 D39 2.61915 0.00042 0.00000 0.04002 0.04031 2.65946 D40 -0.06304 0.00002 0.00000 0.02847 0.02845 -0.03459 D41 1.69098 -0.00040 0.00000 0.04230 0.04218 1.73317 D42 -0.06666 -0.00052 0.00000 0.02829 0.02835 -0.03831 D43 -2.74885 -0.00093 0.00000 0.01673 0.01650 -2.73236 Item Value Threshold Converged? Maximum Force 0.018602 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.132626 0.001800 NO RMS Displacement 0.037371 0.001200 NO Predicted change in Energy=-8.668119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.775544 0.693807 -0.117211 2 1 0 -4.838511 0.710700 0.172621 3 6 0 -3.010742 1.843958 0.096552 4 1 0 -3.497301 2.719546 0.555067 5 6 0 -1.636919 1.823788 -0.055440 6 1 0 -1.032328 2.679558 0.275412 7 6 0 -3.188519 -0.501009 -0.488594 8 1 0 -3.778079 -1.428366 -0.467383 9 6 0 -1.877901 -0.788608 1.159553 10 1 0 -2.734878 -1.059181 1.793090 11 1 0 -1.388026 -1.628725 0.645313 12 6 0 -1.167216 0.372203 1.410231 13 1 0 -0.105768 0.441629 1.128850 14 1 0 -1.481042 1.041209 2.224708 15 1 0 -2.311191 -0.527102 -1.152726 16 1 0 -1.158212 1.188653 -0.816848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101902 0.000000 3 C 1.397663 2.151929 0.000000 4 H 2.152439 2.445520 1.101649 0.000000 5 C 2.419584 3.397229 1.382352 2.153165 0.000000 6 H 3.409192 4.286490 2.155073 2.481108 1.098789 7 C 1.382067 2.151260 2.423400 3.399492 2.828385 8 H 2.150871 2.471786 3.408069 4.281287 3.915452 9 C 2.725570 3.462250 3.056747 3.910883 2.891175 10 H 2.793779 3.191186 3.373804 4.048798 3.596398 11 H 3.416992 4.195496 3.872191 4.833698 3.531691 12 C 3.039717 3.889044 2.700074 3.416229 2.115635 13 H 3.883750 4.835869 3.386892 4.125607 2.378514 14 H 3.296970 3.948783 2.741064 3.109633 2.415740 15 H 2.169617 3.110634 2.769836 3.855404 2.680553 16 H 2.754050 3.840845 2.166931 3.114020 1.101045 6 7 8 9 10 6 H 0.000000 7 C 3.917763 0.000000 8 H 4.996592 1.099101 0.000000 9 C 3.677618 2.125282 2.582032 0.000000 10 H 4.379519 2.392369 2.516805 1.099540 0.000000 11 H 4.338738 2.408165 2.643972 1.100098 1.858973 12 C 2.574858 2.907525 3.685660 1.383978 2.157082 13 H 2.568112 3.606667 4.419356 2.157517 3.099333 14 H 2.585592 3.557516 4.315383 2.154131 2.483955 15 H 3.736006 1.100661 1.853033 2.367015 3.023318 16 H 1.852479 2.661739 3.719492 2.886811 3.788193 11 12 13 14 15 11 H 0.000000 12 C 2.153502 0.000000 13 H 2.482813 1.100304 0.000000 14 H 3.103495 1.099740 1.857897 0.000000 15 H 2.301901 2.947233 3.317819 3.815207 0.000000 16 H 3.182506 2.372036 2.334829 3.062193 2.094276 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 1.266246 -0.677395 -0.293209 2 1 0 1.867040 -1.184473 -1.065289 3 6 0 1.244781 0.720042 -0.280168 4 1 0 1.821356 1.260557 -1.047655 5 6 0 0.359994 1.410951 0.526488 6 1 0 0.235218 2.495988 0.406227 7 6 0 0.407849 -1.416889 0.498253 8 1 0 0.311506 -2.499514 0.334964 9 6 0 -1.458412 -0.706075 -0.228823 10 1 0 -1.321264 -1.290165 -1.150244 11 1 0 -1.991084 -1.223841 0.582593 12 6 0 -1.454947 0.677107 -0.275617 13 1 0 -2.012947 1.256547 0.475086 14 1 0 -1.282066 1.192141 -1.231796 15 1 0 0.113934 -1.073685 1.501887 16 1 0 0.065241 1.019997 1.512681 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757093 3.8538794 2.4527519 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 142.1745713683 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998915 0.003305 -0.001150 0.046438 Ang= 5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111742314161 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 0.000002470 -0.000082995 -0.000195954 2 1 0.000085081 -0.000099625 0.000386828 3 6 0.000482813 -0.000681905 -0.000116613 4 1 0.000007046 0.000159791 -0.000309522 5 6 -0.000425995 0.000044651 0.000207470 6 1 -0.000149180 -0.000015296 0.000218229 7 6 -0.000065733 0.000229419 0.000113013 8 1 0.000230750 -0.000063462 -0.000184430 9 6 0.000443735 0.001220165 0.000247496 10 1 0.000007859 0.000195997 -0.000055092 11 1 -0.000287439 -0.000106045 0.000015051 12 6 -0.000472238 -0.001033359 -0.000303298 13 1 -0.000084008 -0.000156593 -0.000189100 14 1 0.000120817 0.000055377 -0.000087796 15 1 0.000010497 0.000162701 0.000185727 16 1 0.000093525 0.000171180 0.000067991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220165 RMS 0.000321606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259657 RMS 0.000183861 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 11 12 17 19 20 21 24 25 26 27 28 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 --- -0.10715 0.00121 0.00989 0.01143 0.01437 Eigenvalues --- 0.01701 0.01886 0.02617 0.02731 0.03025 Eigenvalues --- 0.03333 0.03626 0.03930 0.04700 0.04787 Eigenvalues --- 0.05136 0.05357 0.05842 0.06185 0.06452 Eigenvalues --- 0.07199 0.07644 0.09308 0.10216 0.10412 Eigenvalues --- 0.10622 0.15703 0.16823 0.37399 0.38477 Eigenvalues --- 0.38685 0.38860 0.40207 0.40520 0.40619 Eigenvalues --- 0.41189 0.41645 0.42016 0.48610 0.58501 Eigenvalues --- 0.59673 0.78002 Eigenvectors required to have negative eigenvalues: R7 R10 D39 R14 R3 1 -0.59837 -0.57193 -0.16486 0.16192 0.15910 D43 R5 D16 D10 D13 1 0.15902 0.15185 0.14631 -0.13593 0.13408 RFO step: Lambda0=1.587562645D-07 Lambda=-2.67860145D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04209817 RMS(Int)= 0.00094126 Iteration 2 RMS(Cart)= 0.00118062 RMS(Int)= 0.00032506 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00032506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08229 0.00002 0.00000 -0.00026 -0.00026 2.08203 R2 2.64120 -0.00027 0.00000 -0.00066 -0.00045 2.64075 R3 2.61173 -0.00042 0.00000 -0.00266 -0.00259 2.60914 R4 2.08182 0.00000 0.00000 0.00054 0.00054 2.08235 R5 2.61227 -0.00054 0.00000 -0.00242 -0.00228 2.60999 R6 2.07641 -0.00003 0.00000 0.00027 0.00027 2.07668 R7 3.99797 -0.00019 0.00000 0.00084 0.00076 3.99873 R8 2.08067 -0.00011 0.00000 -0.00105 -0.00105 2.07962 R9 2.07700 -0.00007 0.00000 -0.00098 -0.00098 2.07602 R10 4.01620 -0.00028 0.00000 -0.01849 -0.01854 3.99766 R11 2.07995 -0.00011 0.00000 0.00022 0.00022 2.08017 R12 2.07783 -0.00009 0.00000 -0.00006 -0.00006 2.07777 R13 2.07888 -0.00005 0.00000 0.00069 0.00069 2.07958 R14 2.61534 -0.00126 0.00000 -0.00839 -0.00860 2.60674 R15 2.07927 -0.00004 0.00000 -0.00034 -0.00034 2.07893 R16 2.07821 -0.00007 0.00000 -0.00024 -0.00024 2.07796 A1 2.06578 0.00006 0.00000 0.00011 0.00017 2.06596 A2 2.08710 0.00007 0.00000 0.00218 0.00229 2.08939 A3 2.11776 -0.00014 0.00000 -0.00406 -0.00433 2.11342 A4 2.06692 0.00000 0.00000 0.00005 0.00009 2.06701 A5 2.11180 0.00015 0.00000 0.00621 0.00599 2.11780 A6 2.09013 -0.00015 0.00000 -0.00439 -0.00432 2.08581 A7 2.09713 0.00001 0.00000 -0.00372 -0.00362 2.09351 A8 1.72590 -0.00006 0.00000 0.01449 0.01373 1.73963 A9 2.11361 0.00000 0.00000 0.00253 0.00260 2.11621 A10 1.77584 0.00002 0.00000 -0.00304 -0.00254 1.77330 A11 2.00233 0.00001 0.00000 0.00171 0.00163 2.00396 A12 1.55756 -0.00002 0.00000 -0.01346 -0.01339 1.54418 A13 2.09025 0.00007 0.00000 0.00901 0.00914 2.09939 A14 1.74217 -0.00010 0.00000 -0.01011 -0.01066 1.73151 A15 2.11905 0.00001 0.00000 -0.00516 -0.00520 2.11385 A16 1.77383 0.00000 0.00000 -0.00096 -0.00051 1.77332 A17 2.00336 -0.00004 0.00000 -0.00210 -0.00213 2.00124 A18 1.54396 0.00000 0.00000 0.00620 0.00618 1.55014 A19 1.57029 -0.00007 0.00000 0.01868 0.01937 1.58966 A20 1.58624 -0.00019 0.00000 -0.02017 -0.01959 1.56665 A21 1.92158 0.00018 0.00000 -0.00243 -0.00394 1.91764 A22 2.01360 -0.00004 0.00000 -0.00058 -0.00054 2.01307 A23 2.09701 -0.00001 0.00000 -0.00349 -0.00346 2.09355 A24 2.09040 0.00007 0.00000 0.00569 0.00575 2.09615 A25 1.91346 0.00001 0.00000 0.01104 0.00950 1.92296 A26 1.56451 0.00001 0.00000 0.01158 0.01225 1.57677 A27 1.60314 -0.00006 0.00000 -0.02625 -0.02565 1.57749 A28 2.09668 -0.00002 0.00000 -0.00294 -0.00296 2.09372 A29 2.09191 0.00001 0.00000 0.00156 0.00171 2.09362 A30 2.01119 0.00003 0.00000 0.00283 0.00283 2.01402 D1 0.00991 -0.00020 0.00000 -0.02979 -0.02981 -0.01990 D2 2.96996 -0.00019 0.00000 -0.01856 -0.01879 2.95117 D3 -2.96142 -0.00009 0.00000 -0.01809 -0.01792 -2.97934 D4 -0.00138 -0.00008 0.00000 -0.00686 -0.00690 -0.00828 D5 -0.02737 0.00007 0.00000 0.02736 0.02727 -0.00009 D6 -1.93945 0.00011 0.00000 0.03180 0.03157 -1.90789 D7 2.69908 0.00018 0.00000 0.03186 0.03195 2.73103 D8 2.94192 -0.00004 0.00000 0.01531 0.01502 2.95694 D9 1.02984 0.00000 0.00000 0.01975 0.01931 1.04915 D10 -0.61482 0.00006 0.00000 0.01980 0.01969 -0.59512 D11 -2.96258 0.00011 0.00000 0.02184 0.02218 -2.94040 D12 -1.05633 0.00011 0.00000 0.02649 0.02694 -1.02939 D13 0.59323 0.00004 0.00000 0.01999 0.02009 0.61331 D14 -0.00491 0.00014 0.00000 0.03369 0.03378 0.02887 D15 1.90133 0.00013 0.00000 0.03834 0.03854 1.93987 D16 -2.73230 0.00007 0.00000 0.03185 0.03169 -2.70060 D17 0.96471 -0.00012 0.00000 -0.08404 -0.08413 0.88058 D18 3.09497 -0.00014 0.00000 -0.08001 -0.07994 3.01503 D19 -1.17699 -0.00011 0.00000 -0.07702 -0.07708 -1.25407 D20 3.12012 -0.00012 0.00000 -0.08390 -0.08397 3.03614 D21 -1.03281 -0.00015 0.00000 -0.07988 -0.07978 -1.11259 D22 0.97842 -0.00011 0.00000 -0.07689 -0.07693 0.90149 D23 -1.15387 -0.00011 0.00000 -0.08541 -0.08542 -1.23929 D24 0.97639 -0.00013 0.00000 -0.08138 -0.08124 0.89516 D25 2.98762 -0.00010 0.00000 -0.07839 -0.07838 2.90924 D26 1.29001 -0.00011 0.00000 -0.07538 -0.07520 1.21481 D27 -2.97952 -0.00015 0.00000 -0.07579 -0.07579 -3.05531 D28 -0.84487 -0.00011 0.00000 -0.07910 -0.07894 -0.92381 D29 -0.86312 -0.00015 0.00000 -0.08111 -0.08104 -0.94417 D30 1.15053 -0.00019 0.00000 -0.08152 -0.08163 1.06890 D31 -2.99801 -0.00015 0.00000 -0.08483 -0.08478 -3.08279 D32 -2.87026 -0.00011 0.00000 -0.08023 -0.08016 -2.95042 D33 -0.85661 -0.00015 0.00000 -0.08064 -0.08075 -0.93736 D34 1.27804 -0.00011 0.00000 -0.08395 -0.08390 1.19414 D35 -0.06792 0.00008 0.00000 0.09056 0.09068 0.02275 D36 -1.83940 0.00007 0.00000 0.07013 0.07039 -1.76902 D37 1.74974 0.00001 0.00000 0.06577 0.06564 1.81538 D38 -1.85225 0.00005 0.00000 0.07041 0.07066 -1.78159 D39 2.65946 0.00004 0.00000 0.04998 0.05037 2.70983 D40 -0.03459 -0.00002 0.00000 0.04562 0.04562 0.01104 D41 1.73317 -0.00001 0.00000 0.06641 0.06627 1.79944 D42 -0.03831 -0.00001 0.00000 0.04598 0.04598 0.00767 D43 -2.73236 -0.00007 0.00000 0.04162 0.04124 -2.69112 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.145409 0.001800 NO RMS Displacement 0.042080 0.001200 NO Predicted change in Energy=-1.554041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774174 0.680698 -0.122519 2 1 0 -4.835249 0.681453 0.174132 3 6 0 -3.022150 1.837641 0.098244 4 1 0 -3.523560 2.712424 0.542768 5 6 0 -1.647851 1.838240 -0.039115 6 1 0 -1.061083 2.695671 0.318885 7 6 0 -3.168835 -0.502683 -0.496010 8 1 0 -3.740464 -1.440827 -0.498159 9 6 0 -1.904171 -0.778814 1.177188 10 1 0 -2.769291 -0.987746 1.822816 11 1 0 -1.457675 -1.658113 0.688828 12 6 0 -1.147499 0.355621 1.385348 13 1 0 -0.098150 0.384168 1.056226 14 1 0 -1.404095 1.044341 2.203251 15 1 0 -2.277345 -0.506531 -1.141721 16 1 0 -1.150584 1.226517 -0.806967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101763 0.000000 3 C 1.397424 2.151711 0.000000 4 H 2.152515 2.445662 1.101934 0.000000 5 C 2.422418 3.397518 1.381146 2.149667 0.000000 6 H 3.408198 4.280461 2.151901 2.472690 1.098930 7 C 1.380696 2.151326 2.419043 3.397322 2.828792 8 H 2.154788 2.480847 3.408817 4.287199 3.916891 9 C 2.704870 3.424867 3.042997 3.900468 2.897251 10 H 2.752785 3.126110 3.319775 3.987318 3.565195 11 H 3.390352 4.140831 3.875135 4.836404 3.576388 12 C 3.046106 3.895216 2.714284 3.451106 2.116036 13 H 3.871760 4.827688 3.402953 4.173470 2.390747 14 H 3.340466 4.002727 2.771007 3.167307 2.391212 15 H 2.165360 3.112177 2.754522 3.840862 2.666450 16 H 2.765793 3.851805 2.166942 3.108170 1.100490 6 7 8 9 10 6 H 0.000000 7 C 3.916138 0.000000 8 H 4.995724 1.098581 0.000000 9 C 3.676890 2.115470 2.572358 0.000000 10 H 4.329820 2.402473 2.556441 1.099510 0.000000 11 H 4.387434 2.380531 2.582108 1.100464 1.858940 12 C 2.573062 2.891711 3.674003 1.379429 2.150866 13 H 2.610356 3.553175 4.360411 2.151481 3.099162 14 H 2.528909 3.576814 4.351127 2.150994 2.477473 15 H 3.723810 1.100778 1.851431 2.364473 3.043363 16 H 1.853096 2.675848 3.730626 2.919951 3.799860 11 12 13 14 15 11 H 0.000000 12 C 2.153247 0.000000 13 H 2.480767 1.100123 0.000000 14 H 3.098323 1.099611 1.859298 0.000000 15 H 2.312771 2.899299 3.220747 3.789012 0.000000 16 H 3.263862 2.358965 2.299709 3.026363 2.094064 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 1.247578 -0.711802 -0.283491 2 1 0 1.825960 -1.242334 -1.056725 3 6 0 1.262889 0.685538 -0.284638 4 1 0 1.867784 1.202949 -1.046639 5 6 0 0.394670 1.414118 0.504622 6 1 0 0.291522 2.497389 0.351224 7 6 0 0.368218 -1.414528 0.516024 8 1 0 0.243875 -2.498002 0.383728 9 6 0 -1.456991 -0.678827 -0.260230 10 1 0 -1.296538 -1.217940 -1.204970 11 1 0 -2.005688 -1.237064 0.513285 12 6 0 -1.451062 0.700503 -0.244802 13 1 0 -1.989617 1.243434 0.546054 14 1 0 -1.296251 1.259397 -1.179048 15 1 0 0.073183 -1.035898 1.506632 16 1 0 0.093965 1.058057 1.501555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3838812 3.8674769 2.4572722 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 142.2754010633 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.001546 0.000677 0.010362 Ang= 1.20 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) = 0.111709373983 A.U. after 14 cycles NFock= 13 Conv=0.15D-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 -0.000409282 0.000848704 0.000412806 2 1 -0.000172578 0.000101787 -0.000386226 3 6 -0.001016268 0.000866840 0.000065977 4 1 -0.000107441 -0.000237084 0.000482966 5 6 0.000632542 -0.000076419 -0.000574339 6 1 0.000049925 0.000116116 -0.000265652 7 6 0.000583816 -0.000973783 -0.000580829 8 1 -0.000334719 0.000025831 0.000125010 9 6 -0.001926810 -0.003409191 -0.000674836 10 1 -0.000121638 -0.000356361 0.000181263 11 1 0.000105909 -0.000141195 0.000294118 12 6 0.002049119 0.003048946 0.001157591 13 1 0.000277474 0.000126681 0.000209580 14 1 0.000266384 0.000111442 0.000340799 15 1 -0.000012748 -0.000065780 -0.000437679 16 1 0.000136316 0.000013465 -0.000350548 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409191 RMS 0.000883958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004325844 RMS 0.000541660 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 11 12 18 19 21 22 23 24 25 26 27 28 29 30 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 --- -0.10718 0.00175 0.00945 0.01188 0.01422 Eigenvalues --- 0.01693 0.01887 0.02629 0.02788 0.03040 Eigenvalues --- 0.03339 0.03640 0.03975 0.04734 0.04910 Eigenvalues --- 0.05148 0.05374 0.05973 0.06125 0.06571 Eigenvalues --- 0.07302 0.07785 0.09333 0.10202 0.10441 Eigenvalues --- 0.10628 0.15780 0.16890 0.37406 0.38487 Eigenvalues --- 0.38690 0.38868 0.40223 0.40545 0.40670 Eigenvalues --- 0.41193 0.41657 0.42020 0.49250 0.58617 Eigenvalues --- 0.60124 0.78389 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R14 1 -0.59100 -0.57678 0.16634 -0.16106 0.16019 R5 R3 D16 D10 D13 1 0.15623 0.15620 0.14236 -0.13645 0.13239 RFO step: Lambda0=8.258111706D-07 Lambda=-1.10493036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01094952 RMS(Int)= 0.00006313 Iteration 2 RMS(Cart)= 0.00007863 RMS(Int)= 0.00002121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08203 0.00006 0.00000 0.00018 0.00018 2.08221 R2 2.64075 0.00036 0.00000 -0.00008 -0.00007 2.64068 R3 2.60914 0.00140 0.00000 0.00232 0.00233 2.61146 R4 2.08235 0.00006 0.00000 -0.00015 -0.00015 2.08220 R5 2.60999 0.00122 0.00000 0.00176 0.00177 2.61176 R6 2.07668 0.00003 0.00000 -0.00004 -0.00004 2.07664 R7 3.99873 0.00090 0.00000 0.00586 0.00585 4.00458 R8 2.07962 0.00030 0.00000 0.00059 0.00059 2.08022 R9 2.07602 0.00015 0.00000 0.00052 0.00052 2.07654 R10 3.99766 0.00072 0.00000 0.00786 0.00786 4.00552 R11 2.08017 0.00025 0.00000 -0.00002 -0.00002 2.08015 R12 2.07777 0.00027 0.00000 0.00023 0.00023 2.07800 R13 2.07958 0.00003 0.00000 -0.00043 -0.00043 2.07914 R14 2.60674 0.00433 0.00000 0.00703 0.00702 2.61376 R15 2.07893 0.00021 0.00000 0.00018 0.00018 2.07911 R16 2.07796 0.00026 0.00000 0.00012 0.00012 2.07808 A1 2.06596 -0.00011 0.00000 0.00035 0.00035 2.06631 A2 2.08939 -0.00016 0.00000 -0.00126 -0.00125 2.08814 A3 2.11342 0.00029 0.00000 0.00172 0.00169 2.11512 A4 2.06701 -0.00015 0.00000 -0.00077 -0.00076 2.06625 A5 2.11780 -0.00007 0.00000 -0.00267 -0.00271 2.11509 A6 2.08581 0.00022 0.00000 0.00244 0.00244 2.08825 A7 2.09351 -0.00004 0.00000 0.00076 0.00077 2.09428 A8 1.73963 0.00012 0.00000 -0.00548 -0.00554 1.73409 A9 2.11621 0.00001 0.00000 -0.00003 -0.00001 2.11619 A10 1.77330 -0.00014 0.00000 0.00044 0.00047 1.77378 A11 2.00396 -0.00008 0.00000 -0.00153 -0.00154 2.00242 A12 1.54418 0.00032 0.00000 0.00745 0.00746 1.55164 A13 2.09939 -0.00011 0.00000 -0.00482 -0.00481 2.09458 A14 1.73151 0.00005 0.00000 0.00192 0.00190 1.73340 A15 2.11385 -0.00004 0.00000 0.00205 0.00204 2.11588 A16 1.77332 -0.00006 0.00000 0.00079 0.00081 1.77413 A17 2.00124 0.00005 0.00000 0.00149 0.00148 2.00272 A18 1.55014 0.00028 0.00000 0.00108 0.00107 1.55121 A19 1.58966 0.00020 0.00000 -0.00391 -0.00387 1.58579 A20 1.56665 0.00024 0.00000 0.00713 0.00716 1.57381 A21 1.91764 -0.00033 0.00000 0.00079 0.00070 1.91834 A22 2.01307 -0.00013 0.00000 -0.00036 -0.00036 2.01271 A23 2.09355 0.00001 0.00000 0.00119 0.00119 2.09474 A24 2.09615 0.00007 0.00000 -0.00251 -0.00251 2.09364 A25 1.92296 -0.00038 0.00000 -0.00360 -0.00370 1.91926 A26 1.57677 0.00024 0.00000 -0.00233 -0.00229 1.57448 A27 1.57749 0.00019 0.00000 0.00813 0.00817 1.58566 A28 2.09372 0.00006 0.00000 0.00014 0.00014 2.09386 A29 2.09362 0.00011 0.00000 0.00093 0.00094 2.09456 A30 2.01402 -0.00018 0.00000 -0.00204 -0.00205 2.01197 D1 -0.01990 0.00026 0.00000 0.01867 0.01866 -0.00124 D2 2.95117 0.00032 0.00000 0.01216 0.01215 2.96332 D3 -2.97934 0.00008 0.00000 0.01374 0.01374 -2.96560 D4 -0.00828 0.00014 0.00000 0.00724 0.00723 -0.00105 D5 -0.00009 -0.00001 0.00000 -0.00981 -0.00981 -0.00991 D6 -1.90789 0.00006 0.00000 -0.01025 -0.01027 -1.91815 D7 2.73103 -0.00029 0.00000 -0.01314 -0.01314 2.71789 D8 2.95694 0.00017 0.00000 -0.00465 -0.00466 2.95228 D9 1.04915 0.00025 0.00000 -0.00509 -0.00512 1.04403 D10 -0.59512 -0.00011 0.00000 -0.00798 -0.00799 -0.60311 D11 -2.94040 -0.00030 0.00000 -0.01005 -0.01003 -2.95042 D12 -1.02939 -0.00041 0.00000 -0.01291 -0.01288 -1.04227 D13 0.61331 0.00004 0.00000 -0.00745 -0.00745 0.60587 D14 0.02887 -0.00028 0.00000 -0.01694 -0.01693 0.01194 D15 1.93987 -0.00039 0.00000 -0.01979 -0.01978 1.92009 D16 -2.70060 0.00007 0.00000 -0.01434 -0.01435 -2.71496 D17 0.88058 0.00008 0.00000 0.02303 0.02302 0.90361 D18 3.01503 0.00016 0.00000 0.02130 0.02130 3.03634 D19 -1.25407 -0.00002 0.00000 0.01931 0.01931 -1.23476 D20 3.03614 0.00003 0.00000 0.02204 0.02203 3.05817 D21 -1.11259 0.00011 0.00000 0.02030 0.02031 -1.09229 D22 0.90149 -0.00007 0.00000 0.01832 0.01831 0.91980 D23 -1.23929 0.00001 0.00000 0.02210 0.02210 -1.21719 D24 0.89516 0.00008 0.00000 0.02036 0.02038 0.91553 D25 2.90924 -0.00010 0.00000 0.01838 0.01838 2.92762 D26 1.21481 0.00011 0.00000 0.01768 0.01769 1.23251 D27 -3.05531 -0.00001 0.00000 0.01744 0.01744 -3.03787 D28 -0.92381 0.00010 0.00000 0.01791 0.01792 -0.90588 D29 -0.94417 0.00023 0.00000 0.02191 0.02191 -0.92226 D30 1.06890 0.00011 0.00000 0.02167 0.02166 1.09056 D31 -3.08279 0.00021 0.00000 0.02213 0.02214 -3.06065 D32 -2.95042 0.00012 0.00000 0.02009 0.02010 -2.93032 D33 -0.93736 0.00000 0.00000 0.01985 0.01984 -0.91751 D34 1.19414 0.00011 0.00000 0.02032 0.02033 1.21447 D35 0.02275 0.00003 0.00000 -0.02162 -0.02161 0.00115 D36 -1.76902 -0.00004 0.00000 -0.01633 -0.01631 -1.78533 D37 1.81538 0.00007 0.00000 -0.01332 -0.01333 1.80205 D38 -1.78159 0.00000 0.00000 -0.01783 -0.01781 -1.79940 D39 2.70983 -0.00007 0.00000 -0.01254 -0.01251 2.69731 D40 0.01104 0.00003 0.00000 -0.00953 -0.00953 0.00151 D41 1.79944 0.00015 0.00000 -0.01338 -0.01338 1.78606 D42 0.00767 0.00008 0.00000 -0.00809 -0.00809 -0.00042 D43 -2.69112 0.00018 0.00000 -0.00508 -0.00510 -2.69622 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.038206 0.001800 NO RMS Displacement 0.010961 0.001200 NO Predicted change in Energy=-5.550873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774286 0.684393 -0.122569 2 1 0 -4.836981 0.688848 0.168545 3 6 0 -3.019764 1.839465 0.099230 4 1 0 -3.517032 2.710420 0.555571 5 6 0 -1.645334 1.835330 -0.045943 6 1 0 -1.053466 2.692870 0.303232 7 6 0 -3.172929 -0.502445 -0.496078 8 1 0 -3.751547 -1.436616 -0.492765 9 6 0 -1.898810 -0.782203 1.174608 10 1 0 -2.762804 -1.005969 1.816968 11 1 0 -1.439902 -1.652988 0.683025 12 6 0 -1.151303 0.360757 1.393605 13 1 0 -0.098453 0.398045 1.076444 14 1 0 -1.419962 1.045391 2.211149 15 1 0 -2.285456 -0.512409 -1.147213 16 1 0 -1.154149 1.219172 -0.814615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101857 0.000000 3 C 1.397387 2.151977 0.000000 4 H 2.151938 2.445160 1.101855 0.000000 5 C 2.421356 3.398093 1.382082 2.151942 0.000000 6 H 3.408541 4.283601 2.153194 2.476518 1.098912 7 C 1.381927 2.151737 2.421238 3.398068 2.828667 8 H 2.153193 2.476509 3.408617 4.283913 3.916811 9 C 2.711269 3.436423 3.047313 3.898751 2.899218 10 H 2.764457 3.145141 3.333639 3.996440 3.576612 11 H 3.400247 4.158008 3.877372 4.834257 3.569588 12 C 3.046894 3.897774 2.711665 3.438007 2.119134 13 H 3.877032 4.833476 3.400984 4.159936 2.391313 14 H 3.334577 3.996921 2.765885 3.148168 2.401928 15 H 2.167682 3.111996 2.761185 3.847451 2.671035 16 H 2.762252 3.848519 2.168040 3.111984 1.100804 6 7 8 9 10 6 H 0.000000 7 C 3.916766 0.000000 8 H 4.996589 1.098856 0.000000 9 C 3.681037 2.119631 2.577019 0.000000 10 H 4.346797 2.402482 2.549105 1.099629 0.000000 11 H 4.379505 2.391112 2.602499 1.100235 1.858636 12 C 2.576283 2.898791 3.681061 1.383143 2.155021 13 H 2.603100 3.568769 4.378754 2.154972 3.101354 14 H 2.547283 3.577397 4.348310 2.154951 2.483281 15 H 3.727654 1.100766 1.852534 2.369206 3.042668 16 H 1.852432 2.672247 3.728709 2.918394 3.803189 11 12 13 14 15 11 H 0.000000 12 C 2.154851 0.000000 13 H 2.482136 1.100215 0.000000 14 H 3.101099 1.099672 1.858224 0.000000 15 H 2.316388 2.916244 3.249086 3.801897 0.000000 16 H 3.251751 2.369202 2.316213 3.042384 2.094958 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 1.254598 -0.699415 -0.286719 2 1 0 1.841537 -1.223772 -1.057849 3 6 0 1.255695 0.697972 -0.286684 4 1 0 1.844429 1.221386 -1.057083 5 6 0 0.384386 1.414302 0.511966 6 1 0 0.273332 2.498234 0.369261 7 6 0 0.383111 -1.414365 0.512706 8 1 0 0.271308 -2.498355 0.371457 9 6 0 -1.456443 -0.691006 -0.252557 10 1 0 -1.300690 -1.240627 -1.192154 11 1 0 -2.001623 -1.240622 0.529247 12 6 0 -1.455738 0.692136 -0.251675 13 1 0 -2.000605 1.241513 0.530488 14 1 0 -1.300820 1.242653 -1.190936 15 1 0 0.089007 -1.046553 1.507644 16 1 0 0.090470 1.048405 1.507708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759205 3.8578103 2.4538872 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 142.1946541394 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000475 -0.000729 -0.004006 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) = 0.111655012878 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000009 -0.000084489 -0.000024389 2 1 -0.000004887 0.000007200 -0.000040250 3 6 0.000196520 0.000015174 0.000028753 4 1 0.000029322 -0.000006985 0.000015927 5 6 -0.000143306 -0.000035448 0.000020907 6 1 -0.000020240 -0.000003274 -0.000005852 7 6 0.000042199 0.000057827 0.000068925 8 1 -0.000000286 -0.000003191 0.000025727 9 6 0.000087079 0.000233703 -0.000107483 10 1 0.000042216 -0.000015854 -0.000007374 11 1 -0.000054188 -0.000016295 0.000029799 12 6 -0.000128548 -0.000114385 -0.000006896 13 1 -0.000004019 0.000019640 -0.000011312 14 1 -0.000006421 -0.000019098 -0.000026865 15 1 -0.000005858 -0.000015237 -0.000006312 16 1 -0.000029573 -0.000019287 0.000046694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233703 RMS 0.000064304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207067 RMS 0.000037387 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 11 12 18 19 20 21 22 23 24 25 26 27 28 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10675 0.00138 0.01026 0.01195 0.01397 Eigenvalues --- 0.01694 0.01850 0.02624 0.02865 0.03046 Eigenvalues --- 0.03330 0.03625 0.04004 0.04729 0.04932 Eigenvalues --- 0.05116 0.05363 0.05965 0.06125 0.06529 Eigenvalues --- 0.07285 0.07774 0.09226 0.10212 0.10425 Eigenvalues --- 0.10618 0.15719 0.16844 0.37411 0.38489 Eigenvalues --- 0.38690 0.38869 0.40225 0.40544 0.40709 Eigenvalues --- 0.41195 0.41660 0.42021 0.49442 0.58598 Eigenvalues --- 0.60226 0.78416 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R14 1 -0.59034 -0.57658 0.16540 -0.16128 0.16020 R3 R5 D16 D10 D13 1 0.15688 0.15670 0.14258 -0.13713 0.13344 RFO step: Lambda0=2.088601909D-09 Lambda=-9.44953022D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135260 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08221 -0.00001 0.00000 -0.00002 -0.00002 2.08219 R2 2.64068 0.00002 0.00000 0.00019 0.00019 2.64087 R3 2.61146 -0.00007 0.00000 -0.00020 -0.00020 2.61126 R4 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R5 2.61176 -0.00021 0.00000 -0.00054 -0.00054 2.61121 R6 2.07664 -0.00002 0.00000 -0.00005 -0.00005 2.07660 R7 4.00458 -0.00008 0.00000 -0.00045 -0.00045 4.00413 R8 2.08022 -0.00004 0.00000 -0.00008 -0.00008 2.08013 R9 2.07654 0.00000 0.00000 0.00004 0.00004 2.07658 R10 4.00552 -0.00009 0.00000 -0.00035 -0.00035 4.00518 R11 2.08015 0.00000 0.00000 -0.00002 -0.00002 2.08013 R12 2.07800 -0.00003 0.00000 -0.00002 -0.00002 2.07798 R13 2.07914 -0.00002 0.00000 -0.00002 -0.00002 2.07913 R14 2.61376 -0.00020 0.00000 -0.00060 -0.00060 2.61316 R15 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07910 R16 2.07808 -0.00003 0.00000 -0.00007 -0.00007 2.07801 A1 2.06631 0.00001 0.00000 0.00000 0.00000 2.06631 A2 2.08814 0.00001 0.00000 0.00005 0.00005 2.08819 A3 2.11512 -0.00002 0.00000 0.00003 0.00002 2.11514 A4 2.06625 0.00002 0.00000 0.00012 0.00012 2.06637 A5 2.11509 0.00000 0.00000 -0.00001 -0.00001 2.11509 A6 2.08825 -0.00002 0.00000 -0.00016 -0.00016 2.08809 A7 2.09428 -0.00002 0.00000 0.00019 0.00019 2.09447 A8 1.73409 0.00002 0.00000 -0.00029 -0.00029 1.73380 A9 2.11619 0.00000 0.00000 -0.00012 -0.00012 2.11607 A10 1.77378 0.00000 0.00000 0.00008 0.00008 1.77386 A11 2.00242 0.00002 0.00000 0.00018 0.00018 2.00259 A12 1.55164 -0.00003 0.00000 -0.00042 -0.00042 1.55122 A13 2.09458 -0.00001 0.00000 -0.00019 -0.00019 2.09439 A14 1.73340 -0.00001 0.00000 0.00066 0.00066 1.73407 A15 2.11588 0.00001 0.00000 0.00046 0.00046 2.11634 A16 1.77413 0.00001 0.00000 -0.00030 -0.00030 1.77384 A17 2.00272 0.00000 0.00000 -0.00019 -0.00019 2.00253 A18 1.55121 -0.00001 0.00000 -0.00057 -0.00057 1.55064 A19 1.58579 0.00001 0.00000 -0.00061 -0.00061 1.58518 A20 1.57381 -0.00003 0.00000 0.00009 0.00009 1.57390 A21 1.91834 0.00003 0.00000 0.00062 0.00062 1.91896 A22 2.01271 -0.00002 0.00000 -0.00055 -0.00055 2.01216 A23 2.09474 -0.00001 0.00000 -0.00010 -0.00010 2.09464 A24 2.09364 0.00003 0.00000 0.00055 0.00055 2.09418 A25 1.91926 0.00000 0.00000 -0.00042 -0.00043 1.91884 A26 1.57448 -0.00001 0.00000 -0.00057 -0.00057 1.57391 A27 1.58566 0.00000 0.00000 0.00029 0.00029 1.58594 A28 2.09386 0.00000 0.00000 0.00036 0.00036 2.09422 A29 2.09456 0.00000 0.00000 -0.00009 -0.00009 2.09448 A30 2.01197 0.00000 0.00000 0.00004 0.00004 2.01201 D1 -0.00124 0.00001 0.00000 0.00190 0.00190 0.00066 D2 2.96332 0.00001 0.00000 0.00158 0.00158 2.96490 D3 -2.96560 0.00001 0.00000 0.00140 0.00140 -2.96421 D4 -0.00105 0.00001 0.00000 0.00108 0.00108 0.00003 D5 -0.00991 -0.00002 0.00000 -0.00206 -0.00206 -0.01197 D6 -1.91815 -0.00002 0.00000 -0.00207 -0.00207 -1.92022 D7 2.71789 -0.00001 0.00000 -0.00190 -0.00190 2.71599 D8 2.95228 -0.00003 0.00000 -0.00156 -0.00156 2.95072 D9 1.04403 -0.00003 0.00000 -0.00157 -0.00157 1.04246 D10 -0.60311 -0.00001 0.00000 -0.00140 -0.00140 -0.60451 D11 -2.95042 -0.00001 0.00000 -0.00099 -0.00099 -2.95141 D12 -1.04227 0.00000 0.00000 -0.00102 -0.00101 -1.04328 D13 0.60587 -0.00002 0.00000 -0.00171 -0.00171 0.60415 D14 0.01194 0.00000 0.00000 -0.00128 -0.00128 0.01065 D15 1.92009 0.00000 0.00000 -0.00131 -0.00131 1.91878 D16 -2.71496 -0.00002 0.00000 -0.00201 -0.00201 -2.71697 D17 0.90361 0.00001 0.00000 0.00232 0.00232 0.90592 D18 3.03634 0.00001 0.00000 0.00236 0.00236 3.03870 D19 -1.23476 0.00001 0.00000 0.00239 0.00239 -1.23237 D20 3.05817 0.00000 0.00000 0.00244 0.00244 3.06061 D21 -1.09229 0.00000 0.00000 0.00249 0.00249 -1.08980 D22 0.91980 0.00000 0.00000 0.00252 0.00252 0.92232 D23 -1.21719 0.00001 0.00000 0.00254 0.00253 -1.21466 D24 0.91553 0.00001 0.00000 0.00258 0.00258 0.91812 D25 2.92762 0.00001 0.00000 0.00261 0.00261 2.93023 D26 1.23251 0.00000 0.00000 0.00243 0.00243 1.23493 D27 -3.03787 -0.00003 0.00000 0.00188 0.00188 -3.03599 D28 -0.90588 0.00001 0.00000 0.00265 0.00265 -0.90323 D29 -0.92226 0.00001 0.00000 0.00250 0.00250 -0.91976 D30 1.09056 -0.00002 0.00000 0.00195 0.00195 1.09250 D31 -3.06065 0.00001 0.00000 0.00272 0.00272 -3.05792 D32 -2.93032 0.00001 0.00000 0.00284 0.00284 -2.92748 D33 -0.91751 -0.00001 0.00000 0.00229 0.00229 -0.91522 D34 1.21447 0.00002 0.00000 0.00307 0.00307 1.21754 D35 0.00115 0.00001 0.00000 -0.00266 -0.00266 -0.00151 D36 -1.78533 0.00002 0.00000 -0.00184 -0.00184 -1.78717 D37 1.80205 0.00000 0.00000 -0.00263 -0.00263 1.79942 D38 -1.79940 -0.00001 0.00000 -0.00226 -0.00226 -1.80166 D39 2.69731 0.00000 0.00000 -0.00144 -0.00144 2.69587 D40 0.00151 -0.00002 0.00000 -0.00223 -0.00223 -0.00072 D41 1.78606 0.00001 0.00000 -0.00187 -0.00187 1.78419 D42 -0.00042 0.00002 0.00000 -0.00105 -0.00105 -0.00146 D43 -2.69622 0.00000 0.00000 -0.00184 -0.00184 -2.69806 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.004699 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-4.714250D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774356 0.684758 -0.122680 2 1 0 -4.837335 0.690015 0.167341 3 6 0 -3.019275 1.839534 0.099387 4 1 0 -3.515885 2.710448 0.556490 5 6 0 -1.645174 1.834923 -0.046146 6 1 0 -1.052802 2.692383 0.302292 7 6 0 -3.173507 -0.502402 -0.495585 8 1 0 -3.752452 -1.436392 -0.490978 9 6 0 -1.897817 -0.782087 1.173681 10 1 0 -2.761396 -1.007710 1.815933 11 1 0 -1.438384 -1.652047 0.681147 12 6 0 -1.151800 0.361182 1.394129 13 1 0 -0.098644 0.400056 1.078186 14 1 0 -1.422448 1.045321 2.211380 15 1 0 -2.286427 -0.513563 -1.147218 16 1 0 -1.154476 1.217642 -0.814165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397487 2.152059 0.000000 4 H 2.152093 2.445367 1.101842 0.000000 5 C 2.421188 3.397983 1.381794 2.151575 0.000000 6 H 3.408521 4.283735 2.153030 2.476231 1.098887 7 C 1.381819 2.151663 2.421248 3.398013 2.828583 8 H 2.152997 2.476280 3.408485 4.283624 3.916631 9 C 2.711750 3.438106 3.047076 3.898317 2.898370 10 H 2.765638 3.147959 3.334641 3.997518 3.576850 11 H 3.400523 4.159581 3.876699 4.833519 3.568007 12 C 3.046836 3.898244 2.710967 3.436508 2.118896 13 H 3.877369 4.834140 3.400033 4.157837 2.390548 14 H 3.333064 3.995722 2.764262 3.145439 2.401979 15 H 2.167852 3.111880 2.761911 3.848173 2.671881 16 H 2.761501 3.847752 2.167672 3.111819 1.100760 6 7 8 9 10 6 H 0.000000 7 C 3.916714 0.000000 8 H 4.996416 1.098879 0.000000 9 C 3.680396 2.119448 2.576602 0.000000 10 H 4.347539 2.401726 2.547116 1.099619 0.000000 11 H 4.377930 2.391031 2.602940 1.100226 1.858298 12 C 2.576122 2.898981 3.680801 1.382824 2.154666 13 H 2.601382 3.570149 4.380084 2.154903 3.101020 14 H 2.548346 3.576215 4.346327 2.154580 2.482760 15 H 3.728404 1.100755 1.852430 2.368479 3.041388 16 H 1.852478 2.671428 3.727979 2.915991 3.801552 11 12 13 14 15 11 H 0.000000 12 C 2.154893 0.000000 13 H 2.482674 1.100212 0.000000 14 H 3.101235 1.099635 1.858212 0.000000 15 H 2.314787 2.917361 3.251694 3.802204 0.000000 16 H 3.248333 2.368563 2.316078 3.042273 2.095067 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 1.256140 -0.697043 -0.286665 2 1 0 1.845252 -1.219935 -1.057117 3 6 0 1.254152 0.700443 -0.286334 4 1 0 1.841243 1.225428 -1.056899 5 6 0 0.381642 1.414522 0.512522 6 1 0 0.268709 2.498371 0.370852 7 6 0 0.385655 -1.414059 0.511815 8 1 0 0.275432 -2.498041 0.369092 9 6 0 -1.455380 -0.693080 -0.251621 10 1 0 -1.299783 -1.243621 -1.190694 11 1 0 -1.999167 -1.242935 0.530972 12 6 0 -1.456584 0.689744 -0.252557 13 1 0 -2.002455 1.239735 0.528470 14 1 0 -1.301248 1.239138 -1.192362 15 1 0 0.090644 -1.048182 1.507186 16 1 0 0.087627 1.046883 1.507544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766261 3.8585046 2.4541025 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 142.2011082728 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 0.000047 -0.000869 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654749712 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 -0.000016715 0.000022975 -0.000002163 2 1 0.000003584 -0.000004172 0.000014966 3 6 -0.000068410 -0.000000696 0.000031904 4 1 -0.000016411 0.000005346 -0.000016233 5 6 0.000076990 0.000009000 -0.000037460 6 1 -0.000002958 0.000005741 0.000003414 7 6 0.000013266 -0.000025498 -0.000025661 8 1 -0.000011766 -0.000003166 -0.000007032 9 6 -0.000051210 -0.000070627 -0.000023053 10 1 -0.000002683 -0.000009932 0.000009801 11 1 -0.000005809 -0.000008193 0.000022262 12 6 0.000049647 0.000051131 0.000041892 13 1 0.000008838 0.000009810 -0.000010262 14 1 0.000011353 0.000001958 0.000018230 15 1 0.000004154 0.000020117 -0.000006496 16 1 0.000008130 -0.000003795 -0.000014111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076990 RMS 0.000026511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104428 RMS 0.000016638 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 11 12 17 18 19 20 21 22 23 24 25 26 27 28 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10656 0.00132 0.01087 0.01154 0.01390 Eigenvalues --- 0.01686 0.01847 0.02621 0.02939 0.03069 Eigenvalues --- 0.03303 0.03595 0.04017 0.04711 0.04950 Eigenvalues --- 0.05100 0.05356 0.05937 0.06086 0.06459 Eigenvalues --- 0.07292 0.07756 0.09066 0.10218 0.10423 Eigenvalues --- 0.10628 0.15704 0.16821 0.37426 0.38494 Eigenvalues --- 0.38691 0.38870 0.40229 0.40547 0.40793 Eigenvalues --- 0.41196 0.41665 0.42021 0.49897 0.58602 Eigenvalues --- 0.60472 0.78660 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R14 1 -0.58972 -0.57544 0.16613 -0.16167 0.16031 R5 R3 D16 D10 D13 1 0.15748 0.15697 0.14115 -0.13781 0.13338 RFO step: Lambda0=1.100744634D-10 Lambda=-1.86660237D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068761 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R2 2.64087 0.00000 0.00000 -0.00001 -0.00001 2.64085 R3 2.61126 0.00002 0.00000 0.00007 0.00007 2.61133 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08219 R5 2.61121 0.00009 0.00000 0.00014 0.00014 2.61135 R6 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00413 0.00003 0.00000 0.00048 0.00048 4.00461 R8 2.08013 0.00002 0.00000 0.00001 0.00001 2.08014 R9 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R10 4.00518 0.00003 0.00000 -0.00012 -0.00012 4.00506 R11 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 R12 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R13 2.07913 -0.00001 0.00000 0.00000 0.00000 2.07913 R14 2.61316 0.00010 0.00000 0.00016 0.00016 2.61332 R15 2.07910 0.00001 0.00000 0.00000 0.00000 2.07910 R16 2.07801 0.00001 0.00000 0.00001 0.00001 2.07802 A1 2.06631 0.00000 0.00000 0.00001 0.00001 2.06632 A2 2.08819 0.00000 0.00000 -0.00002 -0.00002 2.08817 A3 2.11514 0.00001 0.00000 -0.00003 -0.00003 2.11512 A4 2.06637 -0.00001 0.00000 -0.00002 -0.00002 2.06635 A5 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A6 2.08809 0.00001 0.00000 0.00009 0.00009 2.08818 A7 2.09447 0.00000 0.00000 -0.00003 -0.00003 2.09444 A8 1.73380 0.00000 0.00000 0.00002 0.00002 1.73382 A9 2.11607 0.00000 0.00000 0.00004 0.00004 2.11611 A10 1.77386 0.00000 0.00000 0.00006 0.00006 1.77392 A11 2.00259 0.00000 0.00000 -0.00001 -0.00001 2.00258 A12 1.55122 0.00001 0.00000 -0.00008 -0.00008 1.55114 A13 2.09439 0.00000 0.00000 0.00002 0.00002 2.09441 A14 1.73407 0.00000 0.00000 -0.00032 -0.00032 1.73374 A15 2.11634 -0.00001 0.00000 -0.00013 -0.00013 2.11622 A16 1.77384 0.00000 0.00000 0.00009 0.00009 1.77393 A17 2.00253 0.00001 0.00000 0.00006 0.00006 2.00259 A18 1.55064 0.00001 0.00000 0.00038 0.00038 1.55103 A19 1.58518 0.00001 0.00000 0.00044 0.00044 1.58563 A20 1.57390 0.00001 0.00000 -0.00003 -0.00003 1.57387 A21 1.91896 -0.00001 0.00000 -0.00012 -0.00012 1.91884 A22 2.01216 -0.00001 0.00000 -0.00006 -0.00006 2.01210 A23 2.09464 0.00000 0.00000 -0.00006 -0.00006 2.09458 A24 2.09418 0.00000 0.00000 -0.00001 -0.00001 2.09417 A25 1.91884 -0.00001 0.00000 0.00005 0.00005 1.91888 A26 1.57391 0.00000 0.00000 0.00007 0.00007 1.57399 A27 1.58594 0.00001 0.00000 -0.00011 -0.00011 1.58583 A28 2.09422 0.00001 0.00000 0.00000 0.00000 2.09422 A29 2.09448 0.00000 0.00000 0.00002 0.00002 2.09450 A30 2.01201 0.00000 0.00000 -0.00003 -0.00003 2.01198 D1 0.00066 -0.00001 0.00000 -0.00062 -0.00062 0.00004 D2 2.96490 0.00000 0.00000 -0.00029 -0.00029 2.96460 D3 -2.96421 -0.00001 0.00000 -0.00040 -0.00040 -2.96460 D4 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D5 -0.01197 0.00001 0.00000 0.00068 0.00068 -0.01129 D6 -1.92022 0.00001 0.00000 0.00078 0.00078 -1.91945 D7 2.71599 0.00000 0.00000 0.00055 0.00055 2.71654 D8 2.95072 0.00001 0.00000 0.00045 0.00045 2.95117 D9 1.04246 0.00001 0.00000 0.00055 0.00055 1.04301 D10 -0.60451 0.00000 0.00000 0.00032 0.00032 -0.60419 D11 -2.95141 -0.00001 0.00000 0.00011 0.00011 -2.95130 D12 -1.04328 -0.00001 0.00000 0.00019 0.00019 -1.04309 D13 0.60415 0.00000 0.00000 0.00012 0.00012 0.60427 D14 0.01065 0.00000 0.00000 0.00043 0.00043 0.01108 D15 1.91878 0.00000 0.00000 0.00051 0.00051 1.91929 D16 -2.71697 0.00001 0.00000 0.00043 0.00043 -2.71653 D17 0.90592 0.00000 0.00000 -0.00114 -0.00114 0.90479 D18 3.03870 0.00000 0.00000 -0.00110 -0.00110 3.03760 D19 -1.23237 0.00000 0.00000 -0.00112 -0.00112 -1.23349 D20 3.06061 0.00000 0.00000 -0.00114 -0.00114 3.05947 D21 -1.08980 0.00000 0.00000 -0.00110 -0.00110 -1.09090 D22 0.92232 -0.00001 0.00000 -0.00112 -0.00112 0.92119 D23 -1.21466 0.00000 0.00000 -0.00116 -0.00116 -1.21582 D24 0.91812 0.00000 0.00000 -0.00112 -0.00112 0.91699 D25 2.93023 0.00000 0.00000 -0.00115 -0.00115 2.92909 D26 1.23493 0.00000 0.00000 -0.00130 -0.00130 1.23363 D27 -3.03599 -0.00001 0.00000 -0.00135 -0.00135 -3.03734 D28 -0.90323 -0.00001 0.00000 -0.00140 -0.00140 -0.90463 D29 -0.91976 0.00000 0.00000 -0.00123 -0.00123 -0.92099 D30 1.09250 0.00000 0.00000 -0.00128 -0.00128 1.09122 D31 -3.05792 0.00000 0.00000 -0.00134 -0.00134 -3.05926 D32 -2.92748 -0.00001 0.00000 -0.00138 -0.00138 -2.92887 D33 -0.91522 -0.00001 0.00000 -0.00144 -0.00144 -0.91666 D34 1.21754 -0.00001 0.00000 -0.00149 -0.00149 1.21605 D35 -0.00151 0.00000 0.00000 0.00144 0.00144 -0.00008 D36 -1.78717 0.00001 0.00000 0.00132 0.00132 -1.78585 D37 1.79942 0.00000 0.00000 0.00134 0.00134 1.80076 D38 -1.80166 -0.00001 0.00000 0.00099 0.00099 -1.80067 D39 2.69587 0.00000 0.00000 0.00087 0.00087 2.69674 D40 -0.00072 0.00000 0.00000 0.00090 0.00090 0.00017 D41 1.78419 0.00000 0.00000 0.00131 0.00131 1.78551 D42 -0.00146 0.00001 0.00000 0.00119 0.00119 -0.00027 D43 -2.69806 0.00001 0.00000 0.00122 0.00122 -2.69684 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002474 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-9.327823D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774284 0.684560 -0.122709 2 1 0 -4.837191 0.689418 0.167583 3 6 0 -3.019482 1.839483 0.099493 4 1 0 -3.516397 2.710315 0.556428 5 6 0 -1.645308 1.835200 -0.046074 6 1 0 -1.053138 2.692716 0.302565 7 6 0 -3.173114 -0.502404 -0.495860 8 1 0 -3.751903 -1.436498 -0.491785 9 6 0 -1.898343 -0.782011 1.174040 10 1 0 -2.762063 -1.006666 1.816469 11 1 0 -1.439418 -1.652642 0.682219 12 6 0 -1.151497 0.360937 1.393892 13 1 0 -0.098555 0.399224 1.077166 14 1 0 -1.421139 1.045266 2.211324 15 1 0 -2.285891 -0.513056 -1.147317 16 1 0 -1.154453 1.218219 -0.814239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397479 2.152057 0.000000 4 H 2.152073 2.445346 1.101845 0.000000 5 C 2.421236 3.398026 1.381869 2.151699 0.000000 6 H 3.408546 4.283745 2.153079 2.476368 1.098885 7 C 1.381857 2.151685 2.421256 3.398045 2.828585 8 H 2.153045 2.476315 3.408534 4.283721 3.916684 9 C 2.711373 3.437279 3.046939 3.898190 2.898707 10 H 2.765004 3.146693 3.333892 3.996582 3.576648 11 H 3.400297 4.158720 3.876997 4.833741 3.569011 12 C 3.046936 3.898213 2.711260 3.437102 2.119151 13 H 3.877125 4.833862 3.400294 4.158600 2.390845 14 H 3.333934 3.996613 2.765016 3.146614 2.402102 15 H 2.167814 3.111919 2.761726 3.847988 2.671590 16 H 2.761616 3.847878 2.167766 3.111890 1.100765 6 7 8 9 10 6 H 0.000000 7 C 3.916704 0.000000 8 H 4.996472 1.098884 0.000000 9 C 3.680703 2.119384 2.576628 0.000000 10 H 4.347155 2.402105 2.548053 1.099635 0.000000 11 H 4.378983 2.390946 2.602421 1.100226 1.858279 12 C 2.576405 2.898871 3.680851 1.382912 2.154723 13 H 2.602180 3.569349 4.379319 2.154980 3.101188 14 H 2.548113 3.576807 4.347231 2.154675 2.482824 15 H 3.728112 1.100761 1.852474 2.368804 3.042108 16 H 1.852474 2.671498 3.728036 2.916771 3.801993 11 12 13 14 15 11 H 0.000000 12 C 2.154965 0.000000 13 H 2.482750 1.100213 0.000000 14 H 3.101161 1.099640 1.858201 0.000000 15 H 2.315681 2.916926 3.250387 3.802189 0.000000 16 H 3.249990 2.368709 2.315834 3.042215 2.094852 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 1.255483 -0.698051 -0.286645 2 1 0 1.843773 -1.221625 -1.057262 3 6 0 1.254692 0.699428 -0.286617 4 1 0 1.842349 1.223721 -1.057226 5 6 0 0.382888 1.414448 0.512298 6 1 0 0.270787 2.498343 0.370335 7 6 0 0.384552 -1.414136 0.512248 8 1 0 0.273645 -2.498129 0.370103 9 6 0 -1.455663 -0.692197 -0.252082 10 1 0 -1.299988 -1.242114 -1.191525 11 1 0 -2.000151 -1.242366 0.529804 12 6 0 -1.456334 0.690715 -0.252078 13 1 0 -2.001548 1.240384 0.529634 14 1 0 -1.301348 1.240709 -1.191596 15 1 0 0.089961 -1.047505 1.507473 16 1 0 0.088808 1.047347 1.507506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763194 3.8583473 2.4540991 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 142.1992042257 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000028 0.000358 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654650510 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000512 -0.000001935 -0.000000234 2 1 0.000000183 0.000000428 -0.000000578 3 6 0.000006899 -0.000001282 0.000006662 4 1 -0.000000987 -0.000000922 -0.000003816 5 6 -0.000003055 -0.000004742 -0.000009699 6 1 -0.000005224 0.000002882 0.000004295 7 6 0.000005955 0.000003049 0.000001675 8 1 -0.000003858 0.000000685 0.000001587 9 6 -0.000000892 -0.000001365 -0.000016643 10 1 0.000005899 -0.000004621 0.000000529 11 1 -0.000010262 0.000000798 0.000006422 12 6 -0.000002552 -0.000002426 0.000017636 13 1 0.000003233 0.000003647 -0.000005585 14 1 0.000001267 0.000003460 -0.000000991 15 1 0.000002509 0.000007012 0.000001166 16 1 0.000000373 -0.000004668 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017636 RMS 0.000005246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007783 RMS 0.000002977 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 11 12 18 19 20 21 22 23 24 25 26 27 28 30 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10615 0.00145 0.01090 0.01155 0.01374 Eigenvalues --- 0.01655 0.01835 0.02620 0.02956 0.03061 Eigenvalues --- 0.03290 0.03585 0.04030 0.04733 0.04952 Eigenvalues --- 0.05090 0.05337 0.05966 0.06136 0.06461 Eigenvalues --- 0.07299 0.07764 0.09013 0.10218 0.10420 Eigenvalues --- 0.10601 0.15699 0.16809 0.37429 0.38495 Eigenvalues --- 0.38692 0.38871 0.40227 0.40554 0.40816 Eigenvalues --- 0.41194 0.41668 0.42020 0.50146 0.58672 Eigenvalues --- 0.60558 0.78719 Eigenvectors required to have negative eigenvalues: R7 R10 D43 D39 R14 1 -0.58858 -0.57564 0.16593 -0.16130 0.16074 R5 R3 D16 D10 D13 1 0.15870 0.15720 0.14124 -0.13782 0.13372 RFO step: Lambda0=9.096154385D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009565 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64085 -0.00001 0.00000 0.00000 0.00000 2.64085 R3 2.61133 -0.00001 0.00000 0.00001 0.00001 2.61134 R4 2.08219 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61135 -0.00001 0.00000 -0.00001 -0.00001 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00461 0.00000 0.00000 0.00013 0.00013 4.00475 R8 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00506 0.00000 0.00000 -0.00015 -0.00015 4.00490 R11 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R12 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R13 2.07913 -0.00001 0.00000 -0.00001 -0.00001 2.07911 R14 2.61332 0.00000 0.00000 0.00000 0.00000 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.06632 0.00000 0.00000 0.00002 0.00002 2.06634 A2 2.08817 0.00000 0.00000 0.00002 0.00002 2.08820 A3 2.11512 0.00000 0.00000 -0.00004 -0.00004 2.11507 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06634 A5 2.11507 0.00000 0.00000 0.00000 0.00000 2.11507 A6 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A7 2.09444 0.00000 0.00000 -0.00007 -0.00007 2.09438 A8 1.73382 0.00000 0.00000 -0.00002 -0.00002 1.73380 A9 2.11611 0.00000 0.00000 0.00003 0.00003 2.11614 A10 1.77392 0.00000 0.00000 -0.00001 -0.00001 1.77390 A11 2.00258 0.00000 0.00000 0.00006 0.00006 2.00264 A12 1.55114 0.00000 0.00000 -0.00001 -0.00001 1.55112 A13 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A14 1.73374 0.00001 0.00000 0.00001 0.00001 1.73376 A15 2.11622 0.00000 0.00000 -0.00005 -0.00005 2.11617 A16 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A17 2.00259 0.00000 0.00000 0.00004 0.00004 2.00263 A18 1.55103 0.00000 0.00000 0.00003 0.00003 1.55106 A19 1.58563 0.00000 0.00000 0.00012 0.00012 1.58575 A20 1.57387 0.00000 0.00000 -0.00001 -0.00001 1.57386 A21 1.91884 0.00000 0.00000 -0.00001 -0.00001 1.91883 A22 2.01210 0.00000 0.00000 -0.00007 -0.00007 2.01203 A23 2.09458 0.00000 0.00000 -0.00002 -0.00002 2.09457 A24 2.09417 0.00000 0.00000 0.00004 0.00004 2.09422 A25 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A26 1.57399 0.00000 0.00000 -0.00005 -0.00005 1.57393 A27 1.58583 0.00000 0.00000 -0.00007 -0.00007 1.58576 A28 2.09422 0.00000 0.00000 0.00000 0.00000 2.09422 A29 2.09450 0.00000 0.00000 0.00004 0.00004 2.09454 A30 2.01198 0.00000 0.00000 0.00001 0.00001 2.01200 D1 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 2.96460 0.00000 0.00000 0.00007 0.00007 2.96467 D3 -2.96460 0.00000 0.00000 -0.00003 -0.00003 -2.96464 D4 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D5 -0.01129 0.00000 0.00000 0.00004 0.00004 -0.01126 D6 -1.91945 0.00000 0.00000 0.00004 0.00004 -1.91940 D7 2.71654 0.00000 0.00000 0.00001 0.00001 2.71654 D8 2.95117 0.00000 0.00000 0.00005 0.00005 2.95122 D9 1.04301 0.00000 0.00000 0.00006 0.00006 1.04308 D10 -0.60419 0.00000 0.00000 0.00003 0.00003 -0.60416 D11 -2.95130 0.00000 0.00000 0.00005 0.00005 -2.95125 D12 -1.04309 0.00000 0.00000 0.00000 0.00000 -1.04309 D13 0.60427 0.00000 0.00000 -0.00002 -0.00002 0.60425 D14 0.01108 0.00000 0.00000 0.00014 0.00014 0.01122 D15 1.91929 0.00000 0.00000 0.00009 0.00009 1.91937 D16 -2.71653 0.00000 0.00000 0.00006 0.00006 -2.71647 D17 0.90479 0.00000 0.00000 -0.00011 -0.00011 0.90468 D18 3.03760 0.00000 0.00000 -0.00013 -0.00013 3.03747 D19 -1.23349 0.00000 0.00000 -0.00012 -0.00012 -1.23362 D20 3.05947 0.00000 0.00000 -0.00019 -0.00019 3.05928 D21 -1.09090 0.00000 0.00000 -0.00021 -0.00021 -1.09111 D22 0.92119 0.00000 0.00000 -0.00020 -0.00020 0.92099 D23 -1.21582 0.00000 0.00000 -0.00013 -0.00013 -1.21596 D24 0.91699 0.00000 0.00000 -0.00016 -0.00016 0.91683 D25 2.92909 0.00000 0.00000 -0.00015 -0.00015 2.92894 D26 1.23363 0.00000 0.00000 -0.00014 -0.00014 1.23350 D27 -3.03734 0.00000 0.00000 -0.00021 -0.00021 -3.03756 D28 -0.90463 0.00000 0.00000 -0.00017 -0.00017 -0.90481 D29 -0.92099 0.00000 0.00000 -0.00013 -0.00013 -0.92112 D30 1.09122 0.00000 0.00000 -0.00021 -0.00021 1.09101 D31 -3.05926 0.00000 0.00000 -0.00017 -0.00017 -3.05943 D32 -2.92887 0.00000 0.00000 -0.00018 -0.00018 -2.92905 D33 -0.91666 -0.00001 0.00000 -0.00026 -0.00026 -0.91691 D34 1.21605 0.00000 0.00000 -0.00022 -0.00022 1.21583 D35 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00008 D36 -1.78585 0.00000 0.00000 0.00023 0.00023 -1.78562 D37 1.80076 0.00000 0.00000 0.00008 0.00008 1.80084 D38 -1.80067 0.00000 0.00000 0.00002 0.00002 -1.80065 D39 2.69674 0.00000 0.00000 0.00009 0.00009 2.69683 D40 0.00017 0.00000 0.00000 -0.00006 -0.00006 0.00011 D41 1.78551 0.00000 0.00000 0.00015 0.00015 1.78566 D42 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00005 D43 -2.69684 0.00000 0.00000 0.00008 0.00008 -2.69676 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-4.088751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1192 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -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(2,1,3) 118.3916 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6435 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.1872 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1847 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6439 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.0028 -DE/DX = 0.0 ! ! A8 A(3,5,12) 99.3406 -DE/DX = 0.0 ! ! A9 A(3,5,16) 121.2443 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.6378 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.7394 -DE/DX = 0.0 ! ! A12 A(12,5,16) 88.8738 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.0006 -DE/DX = 0.0 ! ! A14 A(1,7,9) 99.3362 -DE/DX = 0.0 ! ! A15 A(1,7,15) 121.2502 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6386 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.7398 -DE/DX = 0.0 ! ! A18 A(9,7,15) 88.8673 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.8497 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.1761 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9413 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.285 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0107 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9873 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9439 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1827 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8616 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9898 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0058 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2782 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0023 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.8593 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -169.8592 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.6469 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -109.9762 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 155.646 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 169.0896 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 59.7603 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -34.6174 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.097 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -59.7649 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 34.622 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 0.6351 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 109.9672 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -155.646 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 51.8404 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) 174.0416 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) -70.6739 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 175.2948 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -62.5039 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 52.7805 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -69.6614 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 52.5398 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 167.8243 -DE/DX = 0.0 ! ! D26 D(1,7,9,10) 70.6821 -DE/DX = 0.0 ! ! D27 D(1,7,9,11) -174.0269 -DE/DX = 0.0 ! ! D28 D(1,7,9,12) -51.8317 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -52.7688 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 62.5222 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -175.2826 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -167.8116 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -52.5206 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 69.6746 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0043 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -102.3218 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 103.1762 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -103.1706 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 154.5119 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.01 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 102.3019 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -0.0156 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -154.5175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.774284 0.684560 -0.122709 2 1 0 -4.837191 0.689418 0.167583 3 6 0 -3.019482 1.839483 0.099493 4 1 0 -3.516397 2.710315 0.556428 5 6 0 -1.645308 1.835200 -0.046074 6 1 0 -1.053138 2.692716 0.302565 7 6 0 -3.173114 -0.502404 -0.495860 8 1 0 -3.751903 -1.436498 -0.491785 9 6 0 -1.898343 -0.782011 1.174040 10 1 0 -2.762063 -1.006666 1.816469 11 1 0 -1.439418 -1.652642 0.682219 12 6 0 -1.151497 0.360937 1.393892 13 1 0 -0.098555 0.399224 1.077166 14 1 0 -1.421139 1.045266 2.211324 15 1 0 -2.285891 -0.513056 -1.147317 16 1 0 -1.154453 1.218219 -0.814239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397479 2.152057 0.000000 4 H 2.152073 2.445346 1.101845 0.000000 5 C 2.421236 3.398026 1.381869 2.151699 0.000000 6 H 3.408546 4.283745 2.153079 2.476368 1.098885 7 C 1.381857 2.151685 2.421256 3.398045 2.828585 8 H 2.153045 2.476315 3.408534 4.283721 3.916684 9 C 2.711373 3.437279 3.046939 3.898190 2.898707 10 H 2.765004 3.146693 3.333892 3.996582 3.576648 11 H 3.400297 4.158720 3.876997 4.833741 3.569011 12 C 3.046936 3.898213 2.711260 3.437102 2.119151 13 H 3.877125 4.833862 3.400294 4.158600 2.390845 14 H 3.333934 3.996613 2.765016 3.146614 2.402102 15 H 2.167814 3.111919 2.761726 3.847988 2.671590 16 H 2.761616 3.847878 2.167766 3.111890 1.100765 6 7 8 9 10 6 H 0.000000 7 C 3.916704 0.000000 8 H 4.996472 1.098884 0.000000 9 C 3.680703 2.119384 2.576628 0.000000 10 H 4.347155 2.402105 2.548053 1.099635 0.000000 11 H 4.378983 2.390946 2.602421 1.100226 1.858279 12 C 2.576405 2.898871 3.680851 1.382912 2.154723 13 H 2.602180 3.569349 4.379319 2.154980 3.101188 14 H 2.548113 3.576807 4.347231 2.154675 2.482824 15 H 3.728112 1.100761 1.852474 2.368804 3.042108 16 H 1.852474 2.671498 3.728036 2.916771 3.801993 11 12 13 14 15 11 H 0.000000 12 C 2.154965 0.000000 13 H 2.482750 1.100213 0.000000 14 H 3.101161 1.099640 1.858201 0.000000 15 H 2.315681 2.916926 3.250387 3.802189 0.000000 16 H 3.249990 2.368709 2.315834 3.042215 2.094852 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 1.255483 -0.698051 -0.286645 2 1 0 1.843773 -1.221625 -1.057262 3 6 0 1.254692 0.699428 -0.286617 4 1 0 1.842349 1.223721 -1.057226 5 6 0 0.382888 1.414448 0.512298 6 1 0 0.270787 2.498343 0.370335 7 6 0 0.384552 -1.414136 0.512248 8 1 0 0.273645 -2.498129 0.370103 9 6 0 -1.455663 -0.692197 -0.252082 10 1 0 -1.299988 -1.242114 -1.191525 11 1 0 -2.000151 -1.242366 0.529804 12 6 0 -1.456334 0.690715 -0.252078 13 1 0 -2.001548 1.240384 0.529634 14 1 0 -1.301348 1.240709 -1.191596 15 1 0 0.089961 -1.047505 1.507473 16 1 0 0.088808 1.047347 1.507506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763194 3.8583473 2.4540991 ********************************************************************** 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 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 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 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165103 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165132 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169113 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169157 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897617 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212131 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.895379 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890082 Mulliken charges: 1 1 C -0.165103 2 H 0.121456 3 C -0.165132 4 H 0.121459 5 C -0.169113 6 H 0.102385 7 C -0.169157 8 H 0.102383 9 C -0.212154 10 H 0.108017 11 H 0.104623 12 C -0.212131 13 H 0.104621 14 H 0.107996 15 H 0.109930 16 H 0.109918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043647 3 C -0.043673 5 C 0.043190 7 C 0.043156 9 C 0.000486 12 C 0.000486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421992042257D+02 E-N=-2.403661088435D+02 KE=-2.140086057833D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RAM1|ZDO|C6H10|MTN113|15-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-3.7742840319,0.6845596041,-0.122 7092424|H,-4.8371906054,0.6894182403,0.1675829853|C,-3.0194817092,1.83 94830778,0.0994928587|H,-3.5163972456,2.7103145873,0.5564281101|C,-1.6 453079094,1.8351999477,-0.0460735204|H,-1.0531384415,2.6927163549,0.30 25653844|C,-3.1731142806,-0.50240377,-0.4958600515|H,-3.7519033722,-1. 43649815,-0.4917850357|C,-1.8983432979,-0.782011436,1.1740402607|H,-2. 762063458,-1.0066657639,1.8164691377|H,-1.4394179704,-1.6526420095,0.6 822192691|C,-1.1514973763,0.360936915,1.3938916642|H,-0.0985554609,0.3 992238975,1.0771661049|H,-1.4211386283,1.0452657369,2.211324268|H,-2.2 858909909,-0.5130560135,-1.1473174743|H,-1.1544526217,1.2182189214,-0. 8142394188||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.106 e-009|RMSF=5.246e-006|Dipole=0.1714078,-0.1239814,0.0623243|PG=C01 [X( C6H10)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 22:37:08 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.7742840319,0.6845596041,-0.1227092424 H,0,-4.8371906054,0.6894182403,0.1675829853 C,0,-3.0194817092,1.8394830778,0.0994928587 H,0,-3.5163972456,2.7103145873,0.5564281101 C,0,-1.6453079094,1.8351999477,-0.0460735204 H,0,-1.0531384415,2.6927163549,0.3025653844 C,0,-3.1731142806,-0.50240377,-0.4958600515 H,0,-3.7519033722,-1.43649815,-0.4917850357 C,0,-1.8983432979,-0.782011436,1.1740402607 H,0,-2.762063458,-1.0066657639,1.8164691377 H,0,-1.4394179704,-1.6526420095,0.6822192691 C,0,-1.1514973763,0.360936915,1.3938916642 H,0,-0.0985554609,0.3992238975,1.0771661049 H,0,-1.4211386283,1.0452657369,2.211324268 H,0,-2.2858909909,-0.5130560135,-1.1473174743 H,0,-1.1544526217,1.2182189214,-0.8142394188 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,12) 2.1192 calculate D2E/DX2 analytically ! ! R8 R(5,16) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,9) 2.1194 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1002 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(2,1,3) 118.3916 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6435 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 121.1872 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.393 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1847 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.6439 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.0028 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 99.3406 calculate D2E/DX2 analytically ! ! A9 A(3,5,16) 121.2443 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 101.6378 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 114.7394 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 88.8738 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 120.0006 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 99.3362 calculate D2E/DX2 analytically ! ! A15 A(1,7,15) 121.2502 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 101.6386 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 114.7398 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 88.8673 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 90.8497 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 90.1761 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.9413 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.285 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 120.0107 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 119.9873 calculate D2E/DX2 analytically ! ! A25 A(5,12,9) 109.9439 calculate D2E/DX2 analytically ! ! A26 A(5,12,13) 90.1827 calculate D2E/DX2 analytically ! ! A27 A(5,12,14) 90.8616 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9898 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0058 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2782 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0023 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.8593 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -169.8592 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0023 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.6469 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -109.9762 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,15) 155.646 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,8) 169.0896 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,9) 59.7603 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,15) -34.6174 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -169.097 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,12) -59.7649 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,16) 34.622 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 0.6351 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,12) 109.9672 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,16) -155.646 calculate D2E/DX2 analytically ! ! D17 D(3,5,12,9) 51.8404 calculate D2E/DX2 analytically ! ! D18 D(3,5,12,13) 174.0416 calculate D2E/DX2 analytically ! ! D19 D(3,5,12,14) -70.6739 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 175.2948 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -62.5039 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 52.7805 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) -69.6614 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) 52.5398 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) 167.8243 calculate D2E/DX2 analytically ! ! D26 D(1,7,9,10) 70.6821 calculate D2E/DX2 analytically ! ! D27 D(1,7,9,11) -174.0269 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,12) -51.8317 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,10) -52.7688 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) 62.5222 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,12) -175.2826 calculate D2E/DX2 analytically ! ! D32 D(15,7,9,10) -167.8116 calculate D2E/DX2 analytically ! ! D33 D(15,7,9,11) -52.5206 calculate D2E/DX2 analytically ! ! D34 D(15,7,9,12) 69.6746 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,5) -0.0043 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) -102.3218 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) 103.1762 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,5) -103.1706 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 154.5119 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 0.01 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,5) 102.3019 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -0.0156 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -154.5175 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 -3.774284 0.684560 -0.122709 2 1 0 -4.837191 0.689418 0.167583 3 6 0 -3.019482 1.839483 0.099493 4 1 0 -3.516397 2.710315 0.556428 5 6 0 -1.645308 1.835200 -0.046074 6 1 0 -1.053138 2.692716 0.302565 7 6 0 -3.173114 -0.502404 -0.495860 8 1 0 -3.751903 -1.436498 -0.491785 9 6 0 -1.898343 -0.782011 1.174040 10 1 0 -2.762063 -1.006666 1.816469 11 1 0 -1.439418 -1.652642 0.682219 12 6 0 -1.151497 0.360937 1.393892 13 1 0 -0.098555 0.399224 1.077166 14 1 0 -1.421139 1.045266 2.211324 15 1 0 -2.285891 -0.513056 -1.147317 16 1 0 -1.154453 1.218219 -0.814239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101846 0.000000 3 C 1.397479 2.152057 0.000000 4 H 2.152073 2.445346 1.101845 0.000000 5 C 2.421236 3.398026 1.381869 2.151699 0.000000 6 H 3.408546 4.283745 2.153079 2.476368 1.098885 7 C 1.381857 2.151685 2.421256 3.398045 2.828585 8 H 2.153045 2.476315 3.408534 4.283721 3.916684 9 C 2.711373 3.437279 3.046939 3.898190 2.898707 10 H 2.765004 3.146693 3.333892 3.996582 3.576648 11 H 3.400297 4.158720 3.876997 4.833741 3.569011 12 C 3.046936 3.898213 2.711260 3.437102 2.119151 13 H 3.877125 4.833862 3.400294 4.158600 2.390845 14 H 3.333934 3.996613 2.765016 3.146614 2.402102 15 H 2.167814 3.111919 2.761726 3.847988 2.671590 16 H 2.761616 3.847878 2.167766 3.111890 1.100765 6 7 8 9 10 6 H 0.000000 7 C 3.916704 0.000000 8 H 4.996472 1.098884 0.000000 9 C 3.680703 2.119384 2.576628 0.000000 10 H 4.347155 2.402105 2.548053 1.099635 0.000000 11 H 4.378983 2.390946 2.602421 1.100226 1.858279 12 C 2.576405 2.898871 3.680851 1.382912 2.154723 13 H 2.602180 3.569349 4.379319 2.154980 3.101188 14 H 2.548113 3.576807 4.347231 2.154675 2.482824 15 H 3.728112 1.100761 1.852474 2.368804 3.042108 16 H 1.852474 2.671498 3.728036 2.916771 3.801993 11 12 13 14 15 11 H 0.000000 12 C 2.154965 0.000000 13 H 2.482750 1.100213 0.000000 14 H 3.101161 1.099640 1.858201 0.000000 15 H 2.315681 2.916926 3.250387 3.802189 0.000000 16 H 3.249990 2.368709 2.315834 3.042215 2.094852 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 1.255483 -0.698051 -0.286645 2 1 0 1.843773 -1.221625 -1.057262 3 6 0 1.254692 0.699428 -0.286617 4 1 0 1.842349 1.223721 -1.057226 5 6 0 0.382888 1.414448 0.512298 6 1 0 0.270787 2.498343 0.370335 7 6 0 0.384552 -1.414136 0.512248 8 1 0 0.273645 -2.498129 0.370103 9 6 0 -1.455663 -0.692197 -0.252082 10 1 0 -1.299988 -1.242114 -1.191525 11 1 0 -2.000151 -1.242366 0.529804 12 6 0 -1.456334 0.690715 -0.252078 13 1 0 -2.001548 1.240384 0.529634 14 1 0 -1.301348 1.240709 -1.191596 15 1 0 0.089961 -1.047505 1.507473 16 1 0 0.088808 1.047347 1.507506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763194 3.8583473 2.4540991 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 142.1992042257 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: "H:\Y3 Computational\Diels_Alder\ethene&cisbutadiene_TS_berny_new.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) = 0.111654650510 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=4.21D-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 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 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 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165103 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165132 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169113 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169157 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897617 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.891983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895377 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212131 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.895379 0.000000 0.000000 0.000000 14 H 0.000000 0.892004 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890082 Mulliken charges: 1 1 C -0.165103 2 H 0.121456 3 C -0.165132 4 H 0.121459 5 C -0.169113 6 H 0.102385 7 C -0.169157 8 H 0.102383 9 C -0.212154 10 H 0.108017 11 H 0.104623 12 C -0.212131 13 H 0.104621 14 H 0.107996 15 H 0.109930 16 H 0.109918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043647 3 C -0.043673 5 C 0.043190 7 C 0.043156 9 C 0.000486 12 C 0.000486 APT charges: 1 1 C -0.168888 2 H 0.101518 3 C -0.168988 4 H 0.101531 5 C -0.032777 6 H 0.067339 7 C -0.032858 8 H 0.067328 9 C -0.129079 10 H 0.052445 11 H 0.064623 12 C -0.129072 13 H 0.064628 14 H 0.052420 15 H 0.044907 16 H 0.044886 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067370 3 C -0.067458 5 C 0.079448 7 C 0.079376 9 C -0.012010 12 C -0.012024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0002 Z= 0.1265 Tot= 0.5605 N-N= 1.421992042257D+02 E-N=-2.403661088436D+02 KE=-2.140086057839D+01 Exact polarizability: 66.763 -0.005 74.363 -8.393 -0.006 41.027 Approx polarizability: 55.348 -0.003 63.272 -7.301 -0.005 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 --- -956.2294 -1.4762 -0.0609 -0.0032 0.0234 2.3906 Low frequencies --- 2.7865 147.2386 246.6372 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289228 1.4054642 1.2373702 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 -- -956.2294 147.2386 246.6372 Red. masses -- 6.2255 1.9527 4.8562 Frc consts -- 3.3539 0.0249 0.1740 IR Inten -- 5.6234 0.2691 0.3399 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 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 -0.22 0.03 -0.09 3 6 -0.03 0.09 0.04 0.00 0.02 0.05 0.12 0.08 0.05 4 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 0.22 0.03 0.09 5 6 0.31 0.09 0.08 -0.05 -0.04 0.06 0.25 0.16 0.09 6 1 0.08 0.05 0.05 -0.04 -0.03 0.14 0.25 0.15 0.06 7 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 -0.25 0.16 -0.09 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 0.22 -0.06 0.09 -0.21 -0.23 0.29 -0.19 -0.27 0.02 11 1 0.21 -0.06 0.09 -0.02 0.26 0.37 -0.14 -0.15 0.03 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 0.20 -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 -- 272.3949 389.5679 422.0977 Red. masses -- 2.8224 2.8254 2.0646 Frc consts -- 0.1234 0.2526 0.2167 IR Inten -- 0.4650 0.0431 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 1 0.38 0.02 0.23 -0.11 0.12 -0.04 0.39 0.00 0.35 3 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 4 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 -0.39 -0.01 -0.35 5 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 0.04 0.00 0.05 6 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 7 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 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 -0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 11 1 -0.03 0.01 0.14 0.07 0.01 0.01 -0.17 0.04 -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 -0.02 0.47 0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 505.9975 629.6105 685.4584 Red. masses -- 3.5552 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8482 0.5524 1.2974 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 1 0.25 -0.06 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 3 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 5 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 7 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 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 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 11 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 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 -- 729.4586 816.7365 876.3638 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2646 0.3665 0.3670 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 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 3 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 4 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 5 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 6 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 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 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 11 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 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 0.03 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 -- 916.1690 923.2206 938.4720 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2687 29.2380 0.9496 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 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 3 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 5 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 6 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 7 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 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 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 11 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 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 -- 984.3590 992.4849 1046.3821 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6415 2.4817 1.3734 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 1 -0.49 0.04 -0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 3 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 5 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 6 1 -0.15 -0.02 -0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 7 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 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 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 11 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 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 -- 1088.4924 1100.6158 1101.1073 Red. masses -- 1.5753 1.2075 1.3593 Frc consts -- 1.0997 0.8618 0.9710 IR Inten -- 0.1026 35.1373 0.1634 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 1 0.01 -0.21 0.02 0.01 -0.04 0.00 0.00 0.14 -0.04 3 6 -0.01 -0.06 0.08 0.00 0.01 -0.03 0.02 0.04 -0.02 4 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 0.14 0.04 5 6 -0.04 0.09 -0.05 0.06 0.01 0.04 -0.06 -0.06 -0.03 6 1 -0.21 0.11 0.36 -0.24 -0.04 -0.12 0.40 0.00 -0.01 7 6 0.04 0.09 0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 8 1 0.21 0.11 -0.36 -0.29 0.04 -0.12 -0.36 0.00 0.02 9 6 0.04 -0.01 0.01 0.05 -0.01 0.02 0.08 -0.01 0.02 10 1 -0.20 0.01 -0.04 -0.37 0.11 -0.11 -0.28 0.03 -0.07 11 1 -0.12 0.04 -0.06 -0.32 0.10 -0.16 -0.26 0.09 -0.12 12 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 -0.08 -0.01 -0.03 13 1 0.12 0.04 0.06 -0.29 -0.08 -0.15 0.29 0.10 0.14 14 1 0.19 0.01 0.04 -0.33 -0.10 -0.11 0.33 0.05 0.08 15 1 -0.37 -0.22 0.02 -0.35 0.06 -0.11 -0.22 0.18 -0.14 16 1 0.37 -0.22 -0.02 -0.32 -0.04 -0.10 0.26 0.19 0.15 22 23 24 A A A Frequencies -- 1170.6515 1208.3203 1268.0188 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0807 0.2401 0.4083 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 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 5 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 6 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 7 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 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 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 11 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.12 -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 -- 1353.6883 1370.8435 1393.0735 Red. masses -- 1.1967 1.2486 1.1026 Frc consts -- 1.2920 1.3824 1.2608 IR Inten -- 0.0220 0.4077 0.7306 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 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 3 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 5 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 6 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 7 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 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 0.07 0.38 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.10 11 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 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 -0.39 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 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 -- 1395.5956 1484.0796 1540.6071 Red. masses -- 1.1157 1.8383 3.7964 Frc consts -- 1.2803 2.3855 5.3089 IR Inten -- 0.2938 0.9728 3.6776 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 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.05 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 4 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 5 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 6 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 7 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 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 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 11 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 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 -- 1689.7112 1720.4405 3144.6582 Red. masses -- 6.6522 8.8679 1.0978 Frc consts -- 11.1903 15.4650 6.3964 IR Inten -- 3.8891 0.0623 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 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 5 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 6 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 7 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 8 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 9 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 10 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 11 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 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 -- 3149.1959 3150.6603 3174.1977 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3833 6.5811 IR Inten -- 3.0271 0.7817 7.6425 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 1 -0.14 0.13 0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 3 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 -0.13 0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 5 6 -0.01 -0.04 0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 6 1 -0.04 0.31 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 7 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 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 0.00 0.02 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 11 1 -0.02 -0.03 0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 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 0.03 0.08 -0.08 -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 -0.01 37 38 39 A A A Frequencies -- 3174.5818 3183.4445 3187.2036 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2884 IR Inten -- 12.3755 42.2114 18.2705 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 1 -0.33 0.29 0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 3 6 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 5 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 7 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 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 0.01 0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 11 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 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 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 14 1 0.00 0.01 -0.02 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 -- 3195.9058 3197.8841 3198.5529 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3562 6.3322 IR Inten -- 1.9977 4.4266 40.8986 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 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 5 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 6 1 -0.05 0.46 -0.07 -0.06 0.60 -0.09 -0.04 0.37 -0.05 7 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 8 1 0.05 0.45 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 0.05 -0.17 -0.29 0.01 -0.03 -0.05 -0.06 0.19 0.34 11 1 -0.14 -0.14 0.21 -0.04 -0.04 0.06 0.18 0.18 -0.27 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 -0.22 -0.04 0.04 0.06 -0.18 0.18 0.27 14 1 -0.05 -0.17 0.29 0.01 0.03 -0.05 0.06 0.19 -0.34 15 1 0.07 -0.10 -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 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 412.38790 467.74981 735.39866 X 0.99964 -0.00024 -0.02693 Y 0.00024 1.00000 -0.00002 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37632 3.85835 2.45410 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.4 (Joules/Mol) 88.86815 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.84 354.86 391.92 560.50 607.30 (Kelvin) 728.02 905.87 986.22 1049.53 1175.10 1260.89 1318.16 1328.31 1350.25 1416.27 1427.96 1505.51 1566.10 1583.54 1584.25 1684.30 1738.50 1824.39 1947.65 1972.34 2004.32 2007.95 2135.26 2216.59 2431.11 2475.33 4524.46 4530.98 4533.09 4566.96 4567.51 4580.26 4585.67 4598.19 4601.04 4602.00 Zero-point correction= 0.141620 (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= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 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 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 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 0.207987D-51 -51.681963 -119.002119 Total V=0 0.287587D+14 13.458769 30.989961 Vib (Bot) 0.527803D-64 -64.277528 -148.004479 Vib (Bot) 1 0.137823D+01 0.139323 0.320803 Vib (Bot) 2 0.792585D+00 -0.100954 -0.232455 Vib (Bot) 3 0.708621D+00 -0.149586 -0.344434 Vib (Bot) 4 0.460989D+00 -0.336309 -0.774381 Vib (Bot) 5 0.415325D+00 -0.381612 -0.878695 Vib (Bot) 6 0.323077D+00 -0.490694 -1.129864 Vib (V=0) 0.729800D+01 0.863204 1.987601 Vib (V=0) 1 0.196613D+01 0.293612 0.676065 Vib (V=0) 2 0.143712D+01 0.157493 0.362640 Vib (V=0) 3 0.136726D+01 0.135852 0.312810 Vib (V=0) 4 0.118008D+01 0.071912 0.165584 Vib (V=0) 5 0.115000D+01 0.060696 0.139758 Vib (V=0) 6 0.109530D+01 0.039532 0.091026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129768 11.811726 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000512 -0.000001934 -0.000000234 2 1 0.000000183 0.000000429 -0.000000579 3 6 0.000006898 -0.000001283 0.000006661 4 1 -0.000000987 -0.000000922 -0.000003816 5 6 -0.000003054 -0.000004743 -0.000009697 6 1 -0.000005224 0.000002882 0.000004294 7 6 0.000005955 0.000003048 0.000001676 8 1 -0.000003858 0.000000685 0.000001588 9 6 -0.000000893 -0.000001365 -0.000016645 10 1 0.000005899 -0.000004621 0.000000529 11 1 -0.000010262 0.000000798 0.000006422 12 6 -0.000002552 -0.000002425 0.000017637 13 1 0.000003233 0.000003647 -0.000005585 14 1 0.000001268 0.000003459 -0.000000991 15 1 0.000002509 0.000007012 0.000001165 16 1 0.000000373 -0.000004668 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017637 RMS 0.000005246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007783 RMS 0.000002977 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 --- -0.09594 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 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13404 0.15900 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36505 Eigenvalues --- 0.36920 0.37148 0.37438 0.46856 0.60910 Eigenvalues --- 0.61215 0.72707 Eigenvectors required to have negative eigenvalues: R7 R10 D39 D43 R14 1 -0.57810 -0.57788 -0.17505 0.17503 0.15641 D13 D10 D16 D7 R2 1 0.15251 -0.15249 0.14059 -0.14057 -0.13472 Angle between quadratic step and forces= 62.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R2 2.64085 -0.00001 0.00000 0.00000 0.00000 2.64085 R3 2.61133 -0.00001 0.00000 0.00001 0.00001 2.61134 R4 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R5 2.61135 -0.00001 0.00000 -0.00002 -0.00002 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 4.00461 0.00000 0.00000 0.00022 0.00022 4.00483 R8 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 4.00506 0.00000 0.00000 -0.00023 -0.00023 4.00483 R11 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R12 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R13 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R14 2.61332 0.00000 0.00000 0.00000 0.00000 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.06632 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A3 2.11512 0.00000 0.00000 -0.00005 -0.00005 2.11507 A4 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A5 2.11507 0.00000 0.00000 -0.00001 -0.00001 2.11507 A6 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A7 2.09444 0.00000 0.00000 -0.00006 -0.00006 2.09438 A8 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73379 A9 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A10 1.77392 0.00000 0.00000 0.00001 0.00001 1.77392 A11 2.00258 0.00000 0.00000 0.00006 0.00006 2.00265 A12 1.55114 0.00000 0.00000 -0.00007 -0.00007 1.55107 A13 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A14 1.73374 0.00001 0.00000 0.00005 0.00005 1.73379 A15 2.11622 0.00000 0.00000 -0.00007 -0.00007 2.11615 A16 1.77393 0.00000 0.00000 -0.00001 -0.00001 1.77392 A17 2.00259 0.00000 0.00000 0.00006 0.00006 2.00265 A18 1.55103 0.00000 0.00000 0.00005 0.00005 1.55107 A19 1.58563 0.00000 0.00000 0.00015 0.00015 1.58578 A20 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A21 1.91884 0.00000 0.00000 0.00001 0.00001 1.91884 A22 2.01210 0.00000 0.00000 -0.00011 -0.00011 2.01199 A23 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A24 2.09417 0.00000 0.00000 0.00006 0.00006 2.09424 A25 1.91888 0.00000 0.00000 -0.00004 -0.00004 1.91884 A26 1.57399 0.00000 0.00000 -0.00011 -0.00011 1.57387 A27 1.58583 0.00000 0.00000 -0.00006 -0.00006 1.58578 A28 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A29 2.09450 0.00000 0.00000 0.00006 0.00006 2.09455 A30 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 2.96460 0.00000 0.00000 0.00006 0.00006 2.96467 D3 -2.96460 0.00000 0.00000 -0.00006 -0.00006 -2.96467 D4 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D5 -0.01129 0.00000 0.00000 0.00006 0.00006 -0.01123 D6 -1.91945 0.00000 0.00000 0.00005 0.00005 -1.91940 D7 2.71654 0.00000 0.00000 -0.00002 -0.00002 2.71651 D8 2.95117 0.00000 0.00000 0.00008 0.00008 2.95126 D9 1.04301 0.00000 0.00000 0.00007 0.00007 1.04308 D10 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D11 -2.95130 0.00000 0.00000 0.00004 0.00004 -2.95126 D12 -1.04309 0.00000 0.00000 0.00001 0.00001 -1.04308 D13 0.60427 0.00000 0.00000 -0.00008 -0.00008 0.60419 D14 0.01108 0.00000 0.00000 0.00015 0.00015 0.01123 D15 1.91929 0.00000 0.00000 0.00011 0.00011 1.91940 D16 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D17 0.90479 0.00000 0.00000 -0.00004 -0.00004 0.90475 D18 3.03760 0.00000 0.00000 -0.00007 -0.00007 3.03753 D19 -1.23349 0.00000 0.00000 -0.00007 -0.00007 -1.23356 D20 3.05947 0.00000 0.00000 -0.00012 -0.00012 3.05936 D21 -1.09090 0.00000 0.00000 -0.00015 -0.00015 -1.09105 D22 0.92119 0.00000 0.00000 -0.00014 -0.00014 0.92105 D23 -1.21582 0.00000 0.00000 -0.00006 -0.00006 -1.21588 D24 0.91699 0.00000 0.00000 -0.00010 -0.00010 0.91690 D25 2.92909 0.00000 0.00000 -0.00009 -0.00009 2.92900 D26 1.23363 0.00000 0.00000 -0.00008 -0.00008 1.23356 D27 -3.03734 0.00000 0.00000 -0.00018 -0.00018 -3.03753 D28 -0.90463 0.00000 0.00000 -0.00011 -0.00011 -0.90475 D29 -0.92099 0.00000 0.00000 -0.00006 -0.00006 -0.92105 D30 1.09122 0.00000 0.00000 -0.00017 -0.00017 1.09105 D31 -3.05926 0.00000 0.00000 -0.00010 -0.00010 -3.05936 D32 -2.92887 0.00000 0.00000 -0.00013 -0.00013 -2.92900 D33 -0.91666 -0.00001 0.00000 -0.00024 -0.00024 -0.91690 D34 1.21605 0.00000 0.00000 -0.00017 -0.00017 1.21588 D35 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D36 -1.78585 0.00000 0.00000 0.00023 0.00023 -1.78562 D37 1.80076 0.00000 0.00000 0.00001 0.00001 1.80077 D38 -1.80067 0.00000 0.00000 -0.00010 -0.00010 -1.80077 D39 2.69674 0.00000 0.00000 0.00005 0.00005 2.69679 D40 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D41 1.78551 0.00000 0.00000 0.00011 0.00011 1.78562 D42 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D43 -2.69684 0.00000 0.00000 0.00005 0.00005 -2.69679 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-5.620242D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,12) 2.1192 -DE/DX = 0.0 ! ! R8 R(5,16) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(7,15) 1.1008 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0996 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1002 -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(2,1,3) 118.3916 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6435 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.1872 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.393 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1847 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.6439 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.0028 -DE/DX = 0.0 ! ! A8 A(3,5,12) 99.3406 -DE/DX = 0.0 ! ! A9 A(3,5,16) 121.2443 -DE/DX = 0.0 ! ! A10 A(6,5,12) 101.6378 -DE/DX = 0.0 ! ! A11 A(6,5,16) 114.7394 -DE/DX = 0.0 ! ! A12 A(12,5,16) 88.8738 -DE/DX = 0.0 ! ! A13 A(1,7,8) 120.0006 -DE/DX = 0.0 ! ! A14 A(1,7,9) 99.3362 -DE/DX = 0.0 ! ! A15 A(1,7,15) 121.2502 -DE/DX = 0.0 ! ! A16 A(8,7,9) 101.6386 -DE/DX = 0.0 ! ! A17 A(8,7,15) 114.7398 -DE/DX = 0.0 ! ! A18 A(9,7,15) 88.8673 -DE/DX = 0.0 ! ! A19 A(7,9,10) 90.8497 -DE/DX = 0.0 ! ! A20 A(7,9,11) 90.1761 -DE/DX = 0.0 ! ! A21 A(7,9,12) 109.9413 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.285 -DE/DX = 0.0 ! ! A23 A(10,9,12) 120.0107 -DE/DX = 0.0 ! ! A24 A(11,9,12) 119.9873 -DE/DX = 0.0 ! ! A25 A(5,12,9) 109.9439 -DE/DX = 0.0 ! ! A26 A(5,12,13) 90.1827 -DE/DX = 0.0 ! ! A27 A(5,12,14) 90.8616 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9898 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0058 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2782 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0023 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.8593 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -169.8592 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) -0.0023 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.6469 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -109.9762 -DE/DX = 0.0 ! ! D7 D(2,1,7,15) 155.646 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) 169.0896 -DE/DX = 0.0 ! ! D9 D(3,1,7,9) 59.7603 -DE/DX = 0.0 ! ! D10 D(3,1,7,15) -34.6174 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -169.097 -DE/DX = 0.0 ! ! D12 D(1,3,5,12) -59.7649 -DE/DX = 0.0 ! ! D13 D(1,3,5,16) 34.622 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 0.6351 -DE/DX = 0.0 ! ! D15 D(4,3,5,12) 109.9672 -DE/DX = 0.0 ! ! D16 D(4,3,5,16) -155.646 -DE/DX = 0.0 ! ! D17 D(3,5,12,9) 51.8404 -DE/DX = 0.0 ! ! D18 D(3,5,12,13) 174.0416 -DE/DX = 0.0 ! ! D19 D(3,5,12,14) -70.6739 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 175.2948 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -62.5039 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 52.7805 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) -69.6614 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) 52.5398 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) 167.8243 -DE/DX = 0.0 ! ! D26 D(1,7,9,10) 70.6821 -DE/DX = 0.0 ! ! D27 D(1,7,9,11) -174.0269 -DE/DX = 0.0 ! ! D28 D(1,7,9,12) -51.8317 -DE/DX = 0.0 ! ! D29 D(8,7,9,10) -52.7688 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) 62.5222 -DE/DX = 0.0 ! ! D31 D(8,7,9,12) -175.2826 -DE/DX = 0.0 ! ! D32 D(15,7,9,10) -167.8116 -DE/DX = 0.0 ! ! D33 D(15,7,9,11) -52.5206 -DE/DX = 0.0 ! ! D34 D(15,7,9,12) 69.6746 -DE/DX = 0.0 ! ! D35 D(7,9,12,5) -0.0043 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) -102.3218 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) 103.1762 -DE/DX = 0.0 ! ! D38 D(10,9,12,5) -103.1706 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 154.5119 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 0.01 -DE/DX = 0.0 ! ! D41 D(11,9,12,5) 102.3019 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -0.0156 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -154.5175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RAM1|ZDO|C6H10|MTN113|15-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-3.7742840319,0.6845596041,-0.1227092424|H,-4.8 371906054,0.6894182403,0.1675829853|C,-3.0194817092,1.8394830778,0.099 4928587|H,-3.5163972456,2.7103145873,0.5564281101|C,-1.6453079094,1.83 51999477,-0.0460735204|H,-1.0531384415,2.6927163549,0.3025653844|C,-3. 1731142806,-0.50240377,-0.4958600515|H,-3.7519033722,-1.43649815,-0.49 17850357|C,-1.8983432979,-0.782011436,1.1740402607|H,-2.762063458,-1.0 066657639,1.8164691377|H,-1.4394179704,-1.6526420095,0.6822192691|C,-1 .1514973763,0.360936915,1.3938916642|H,-0.0985554609,0.3992238975,1.07 71661049|H,-1.4211386283,1.0452657369,2.211324268|H,-2.2858909909,-0.5 130560135,-1.1473174743|H,-1.1544526217,1.2182189214,-0.8142394188||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=7.869e-010|RMSF=5.2 46e-006|ZeroPoint=0.1416204|Thermal=0.1477976|Dipole=0.1714078,-0.1239 814,0.0623243|DipoleDeriv=-0.154244,-0.0238127,-0.043076,0.0179035,-0. 1127029,0.122463,-0.1004995,-0.0923813,-0.2397169,0.14779,-0.014274,0. 0218259,-0.0099375,0.0397288,-0.0265358,0.01097,-0.0175757,0.1170342,- 0.1066902,0.0399001,-0.09903,-0.0215287,-0.187438,0.0040012,0.0608758, 0.1518828,-0.2128363,0.0606601,-0.0504859,0.0103646,-0.05021,0.1267627 ,-0.0167025,-0.0027667,-0.00999,0.1171686,-0.0335769,0.0442313,0.02986 19,-0.0165402,-0.0548509,-0.0342307,0.0189824,-0.0588082,-0.0099033,0. 0601699,0.0386591,0.0153659,0.0316691,0.0853864,-0.0338141,0.0385542,0 .0256784,0.0564604,-0.0779787,-0.0378484,0.0224115,0.0184171,-0.023259 3,-0.0152924,0.0563521,-0.0057611,0.0026627,0.0488976,0.0253406,0.0441 864,0.0361044,0.098122,0.0166657,0.0013729,-0.0300065,0.0549641,-0.080 1368,0.1282675,-0.0480499,-0.0233238,-0.1299885,-0.0542768,-0.0457971, 0.0936532,-0.1771109,0.0495096,0.0454249,-0.0231334,0.0033964,0.027022 5,-0.0142453,0.0188707,-0.0600154,0.080804,0.0507771,-0.0375329,0.0493 971,-0.0334602,0.0833356,-0.0273933,0.0117408,0.0461311,0.0597566,-0.1 48961,-0.0675367,0.0164758,0.1012791,-0.0775688,0.1120407,-0.0749369,0 .0223311,-0.160686,0.1018722,-0.0170137,0.050316,0.0016376,0.0487375,- 0.0386472,-0.0301563,-0.0349862,0.0432734,0.0032637,-0.0118475,-0.0140 751,0.0091485,0.0564639,0.022134,0.0531857,-0.0034826,0.0975319,0.0285 602,-0.0616608,-0.0256359,-0.0133141,0.0168335,-0.0117291,0.0112943,0. 0123876,0.0893261,0.0499985,0.0002513,-0.0072378,-0.0511996,0.0033802, -0.0044186,-0.0279735,-0.0391044,0.0812795|Polar=68.4281167,2.2321776, 72.7437771,8.5555081,0.833004,40.9805892|HyperPolar=-15.2651312,8.3712 777,-6.5443985,9.2853588,-5.1939941,1.8164076,-5.4351933,-5.6603433,5. 8692169,-18.3120301|PG=C01 [X(C6H10)]|NImag=1||0.71333264,0.02431736,0 .75287583,-0.10217755,0.15723717,0.21884770,-0.28971667,0.00317405,0.0 6833251,0.33733472,0.00213490,-0.04001988,0.00185155,0.00022384,0.0545 3477,0.06932495,0.00791990,-0.05769374,-0.08283119,0.00794699,0.047021 43,-0.18049168,-0.06365452,0.00311351,-0.02805132,-0.02825533,-0.00508 072,0.77499332,-0.18753242,-0.28613790,-0.03655270,-0.01286296,-0.0041 2588,-0.00400918,0.04854663,0.68266679,-0.03453861,-0.05769653,-0.0789 8308,0.00398560,0.00458435,0.00533815,-0.07860486,0.17264683,0.2273791 1,0.00745887,-0.01162664,-0.00539696,0.00003614,-0.00060255,-0.0005612 8,-0.09418476,0.09735044,0.04858538,0.11749741,0.00389457,-0.03617532, -0.01630191,-0.00024223,-0.00056884,0.00041423,0.09911767,-0.20527535, -0.08789078,-0.10662286,0.24221181,0.00300235,-0.00727216,0.00187778,- 0.00045569,0.00046965,-0.00132962,0.04380606,-0.09148396,-0.08797117,- 0.06057727,0.10956849,0.07918131,-0.06718570,-0.12583633,-0.02794245,0 .00086152,-0.00213732,0.00364233,-0.43207452,0.05295390,0.05816454,-0. 02652029,0.00710292,0.01276077,0.75765415,-0.03591363,0.05236222,0.019 07786,-0.00264881,-0.00197391,-0.00367589,-0.07405564,-0.09997254,-0.0 1279543,0.02440454,0.00015824,-0.00868044,0.13347709,0.38856321,-0.011 61599,-0.04900715,-0.00498273,0.00115982,-0.00247956,0.00565473,0.1125 2759,0.01369543,-0.06787948,0.01744092,-0.00519292,0.00552944,-0.14656 741,0.23119464,0.28430249,-0.00355812,0.00101722,0.00174443,-0.0003276 4,-0.00068410,-0.00007410,-0.02991127,-0.02791527,-0.00885471,-0.00055 346,0.00006622,-0.00046594,-0.11669053,-0.11334333,-0.04597951,0.14344 639,0.00015587,-0.00000053,-0.00350638,0.00011490,0.00020435,0.0001180 6,-0.00686491,0.00088836,-0.00071375,0.00021188,-0.00010384,0.00131385 ,-0.11942623,-0.20661013,-0.07274402,0.13447050,0.23114249,0.00062028, 0.00016366,0.00505807,-0.00010332,-0.00006663,-0.00019830,-0.00121132, -0.00088249,0.00373924,-0.00013129,0.00093192,-0.00158295,-0.04569036, -0.07179845,-0.06495296,0.05088305,0.08501336,0.06596276,-0.16086951,0 .06660297,0.03916912,-0.02031608,0.02744544,0.01668253,0.08831336,0.03 509764,-0.00360433,-0.00076478,-0.00373427,0.00285865,-0.06219437,0.04 063040,-0.03676247,0.00057963,-0.00121877,0.00143876,0.44216685,0.1774 4752,-0.32923167,-0.09001139,0.01038808,-0.00468840,-0.00960328,-0.066 25670,-0.11187900,-0.02265848,-0.00239083,-0.00021631,-0.00406503,0.04 802718,-0.03892275,0.02584991,0.00005515,0.00033176,-0.00045813,0.0063 8461,0.73846680,0.06878793,-0.17137384,-0.10985835,0.01073374,-0.01226 143,0.00416964,0.03950941,0.00656579,0.00376028,0.00101709,-0.00243500 ,0.00552242,-0.03389872,0.02803731,-0.02479666,0.00022838,-0.00055223, 0.00063453,-0.25134416,0.17555205,0.24999270,0.00903748,0.01092223,0.0 0076823,0.00005818,0.00065720,-0.00096133,-0.00158473,0.00061260,0.003 03033,0.00033240,0.00039121,0.00006088,0.00054118,-0.00102023,0.000319 68,0.00000635,0.00001090,-0.00014867,-0.11588549,-0.12850130,0.0034621 4,0.12983919,-0.01109842,-0.03734324,-0.00477522,0.00036513,-0.0003978 6,0.00032574,0.00235548,-0.00187012,-0.00178021,-0.00039140,-0.0004700 6,-0.00012196,-0.00011313,0.00046373,-0.00006934,-0.00005037,-0.000037 89,-0.00009634,-0.12264196,-0.23661611,0.00159891,0.13935279,0.2779348 1,-0.00181404,-0.00791945,0.00301977,-0.00053586,0.00021124,-0.0019011 0,-0.00042881,-0.00245197,0.00495624,0.00000502,0.00011830,-0.00018385 ,0.00101180,-0.00140667,0.00053871,0.00003210,0.00019817,-0.00010779,0 .00432015,-0.00009395,-0.03575760,-0.00751011,0.00323917,0.03277249,-0 .00691102,0.10502918,0.01964044,-0.00092018,0.00098721,-0.00407432,-0. 08072501,-0.04140951,-0.00360037,-0.00045672,0.00135175,-0.00321612,0. 06865321,-0.05611691,0.04825024,-0.00071484,0.00151581,-0.00206022,0.0 7803004,-0.06295134,0.06173632,-0.00549224,-0.00036869,-0.00717274,0.4 3481894,0.00620456,0.03752832,0.01535057,-0.00034252,0.00027752,-0.002 09999,-0.03830897,-0.02438956,0.00165145,-0.00037848,0.00100189,-0.001 69433,0.03540922,-0.04025848,0.02982272,-0.00017898,0.00034013,-0.0004 4502,0.03481940,-0.03907445,0.02682551,-0.00351022,0.00086480,-0.00521 043,0.13731627,0.68719463,-0.00637421,0.09253702,0.01968203,-0.0006618 0,0.00078539,-0.00371838,-0.06930352,-0.03796969,-0.00168389,-0.000446 63,0.00130480,-0.00285350,0.05908828,-0.04131973,0.03890351,-0.0007165 3,0.00167374,-0.00218033,0.07938435,-0.05362490,0.04143939,-0.00380074 ,-0.00054928,-0.00367113,-0.23373044,0.09704609,0.24785944,0.00006865, -0.00518059,-0.00232614,0.00011218,-0.00008652,0.00024462,0.00445964,0 .00273251,0.00008403,0.00007755,-0.00014010,0.00012440,-0.00436660,0.0 0337302,-0.00305646,0.00005800,-0.00015438,0.00018236,-0.00414506,0.00 454004,-0.00746561,-0.00000545,-0.00000775,-0.00029932,-0.19893703,-0. 03913746,0.13435660,0.23592101,0.00036838,0.00315145,0.00177117,-0.000 07331,0.00008083,-0.00014908,-0.00297357,-0.00140971,-0.00028353,-0.00 000799,0.00001440,-0.00007355,0.00218326,-0.00245705,0.00173087,-0.000 00422,0.00001018,0.00000941,0.00351699,-0.00230155,0.00712444,-0.00016 172,0.00002270,-0.00030982,-0.04600184,-0.05237870,0.02612689,0.056572 94,0.06019194,-0.00046062,-0.00863584,-0.00336089,0.00006839,-0.000103 31,0.00036285,0.00763173,0.00401540,0.00032903,0.00000616,-0.00010745, 0.00029319,-0.00631002,0.00514232,-0.00438482,0.00006621,-0.00010114,0 .00019014,-0.01027431,0.00954417,-0.02055604,-0.00020928,-0.00022733,- 0.00046698,0.14485928,0.03714119,-0.11931598,-0.14865884,-0.03300986,0 .14443944,-0.00015068,-0.00615208,-0.00197374,0.00001531,-0.00007651,0 .00033657,0.00496972,0.00313877,0.00004041,0.00002298,-0.00012687,0.00 023458,-0.00439232,0.00310650,-0.00289843,0.00006574,-0.00009391,0.000 17919,-0.01293719,0.00990780,-0.00880224,-0.00052885,-0.00000824,-0.00 024384,-0.07795399,0.09618563,0.06509325,-0.01210876,0.01574384,0.0148 5709,0.09794658,0.00018403,0.00370745,0.00125320,-0.00001919,0.0000508 8,-0.00019764,-0.00325427,-0.00178909,-0.00003057,-0.00000453,0.000034 96,-0.00016238,0.00240096,-0.00239522,0.00154034,-0.00000792,0.0000014 0,0.00002622,0.00975212,-0.00587484,0.00583975,-0.00000810,0.00008860, -0.00005224,0.08389524,-0.21027336,-0.10217842,0.00222307,0.00297177,- 0.00214347,-0.09852161,0.24393635,-0.00014916,-0.00862304,-0.00278519, 0.00008083,-0.00010008,0.00048900,0.00716674,0.00474079,0.00002377,0.0 0010705,-0.00023799,0.00027891,-0.00659926,0.00530936,-0.00455914,0.00 007721,-0.00019371,0.00022127,-0.01478514,0.01063435,-0.00793913,-0.00 019168,0.00001588,-0.00016928,0.06537487,-0.09068388,-0.08077880,0.013 38114,-0.01310953,-0.00777592,-0.06195088,0.11483522,0.09815537,-0.004 20263,-0.01446181,-0.00759066,0.00047529,-0.00017120,0.00073661,0.0035 0305,0.01094141,-0.00571564,-0.00015080,-0.00025701,0.00076085,-0.0201 1579,0.00575569,-0.00766418,0.00097298,-0.00163740,0.00214006,-0.02074 882,0.00801453,-0.01542993,-0.00002784,0.00002142,-0.00009082,-0.19022 186,-0.20327550,-0.01229874,-0.02110306,-0.02755051,-0.00107374,0.0054 6667,0.00512886,-0.00225415,0.59152161,-0.00696267,-0.11437067,-0.0297 0288,0.00125889,-0.00100599,0.00441681,0.12488653,0.05071039,0.0067944 7,0.00060375,-0.00198030,0.00523165,-0.10554803,0.08119978,-0.07654320 ,0.00126151,-0.00892026,0.00753956,-0.09393510,0.06931645,-0.06542170, 0.00163950,-0.00077073,0.00279249,-0.08944565,-0.32524016,0.03265662,- 0.02280622,-0.00572130,-0.01012922,-0.02100704,-0.02876038,-0.02232308 ,0.18115597,0.45440278,0.00291664,0.04600834,0.01177308,-0.00047247,0. 00039777,-0.00177892,-0.05819174,-0.01911284,-0.00393363,-0.00021621,0 .00075462,-0.00223123,0.04494033,-0.04197751,0.01940234,0.00003734,0.0 0204412,-0.00036383,0.02799306,-0.02976623,0.01874932,-0.00104386,0.00 042218,-0.00175534,-0.07509540,-0.09694444,-0.11158433,0.01257287,0.01 151028,0.00804303,-0.00446216,-0.01911283,0.00404132,-0.08148839,0.272 34201,0.32386965,-0.00031351,-0.00411830,-0.00115458,0.00000317,-0.000 03114,0.00019710,0.00408834,0.00217128,-0.00020008,0.00001769,-0.00004 775,0.00023506,-0.01026322,0.00953256,-0.00713910,0.00000546,0.0001990 2,0.00002878,-0.00312351,0.00208532,-0.00188235,0.00001284,-0.00001980 ,0.00001070,-0.02181644,-0.00970134,0.00864305,0.00039216,-0.00154910, 0.00027136,-0.00036295,0.00017724,-0.00117244,-0.28941806,-0.01796249, 0.08189510,0.33171575,0.00089825,0.00582988,0.00174336,-0.00012677,0.0 0004100,-0.00024686,-0.00602151,-0.00297319,0.00023202,-0.00001816,0.0 0009083,-0.00035383,0.01207827,-0.00917278,0.00787251,0.00019697,-0.00 053282,0.00018462,0.00437555,-0.00390655,0.00310331,-0.00011236,0.0000 7862,-0.00023829,-0.03565222,-0.00997289,0.00123616,-0.00246078,-0.001 62927,-0.00207631,0.00055579,-0.00068499,0.00160423,-0.00438866,-0.024 96741,-0.00715854,0.01567496,0.04615559,-0.00112589,-0.00770673,-0.002 31187,0.00018578,-0.00008045,0.00029295,0.00762234,0.00380644,-0.00034 375,0.00003925,-0.00015636,0.00044683,-0.01357171,0.01119035,-0.007326 58,-0.00001303,0.00010968,-0.00008242,-0.00641837,0.00471712,-0.004316 56,0.00014710,-0.00004095,0.00019665,0.00545462,0.00509611,0.01253478, 0.00157723,-0.00167019,0.00224580,-0.00158340,0.00086487,-0.00194433,0 .07496275,-0.01431326,-0.05462392,-0.08853478,0.00241598,0.06218724,-0 .00023019,-0.00354343,-0.00077851,0.00005154,-0.00003259,0.00007099,0. 00336076,0.00199222,-0.00091859,0.00009294,-0.00010195,0.00017047,-0.0 0233065,0.00348525,-0.00571381,0.00002038,-0.00022571,0.00018588,-0.00 318682,0.00194489,-0.00221266,0.00005086,-0.00000343,0.00004492,0.0101 3268,-0.01160995,-0.00814241,-0.00057545,0.00014268,-0.00132207,-0.000 37877,-0.00208994,0.00120939,-0.05840637,0.03675353,0.05558985,-0.0110 0987,0.01493357,0.02175138,0.06225404,0.00062861,0.00547802,0.00156923 ,-0.00013271,0.00004883,-0.00018027,-0.00555357,-0.00264110,0.00069882 ,-0.00006030,0.00012224,-0.00025009,0.00561064,-0.00495695,0.00960875, -0.00008898,-0.00025951,0.00044175,0.00451483,-0.00383205,0.00317495,- 0.00013435,0.00005834,-0.00023567,-0.00723710,-0.03065695,-0.02828335, 0.00092198,-0.00076577,0.00150727,-0.00268201,-0.00098808,-0.00221924, 0.04240239,-0.12998396,-0.13168233,0.00359350,0.00124118,-0.00438264,- 0.04142959,0.16688143,-0.00035475,-0.00793764,-0.00186912,0.00002330,- 0.00003791,0.00028466,0.00759604,0.00432013,-0.00085977,0.00006161,-0. 00010952,0.00034062,-0.00863072,0.01092824,-0.01971830,0.00018551,0.00 030049,-0.00020997,-0.00613489,0.00445402,-0.00418554,0.00006160,-0.00 006030,0.00014877,0.00742449,-0.00789846,0.00173509,-0.00156360,0.0009 0770,-0.00156049,0.00085436,-0.00072802,0.00237602,0.05140712,-0.14682 549,-0.18223121,0.00894691,-0.00794428,-0.00714877,-0.06054076,0.15122 038,0.21141810,-0.01589706,0.02033637,0.01615271,0.00039254,0.00039986 ,0.00279189,-0.00729767,-0.00363210,-0.00143282,-0.00010539,0.00007523 ,-0.00027049,0.00542145,-0.00433983,0.00202125,0.00001744,0.00010845,0 .00011898,-0.20563831,-0.00611345,0.13393701,-0.01637767,-0.00738614,0 .01265154,-0.00535734,-0.00221529,-0.00927163,0.00000020,-0.00010004,0 .00029379,0.00017305,0.00022080,-0.00049928,0.00100790,0.00694969,-0.0 0312815,0.00027507,-0.00033191,0.00045241,0.00019946,-0.00032351,0.000 53111,0.24405871,0.02615742,-0.00769111,-0.01797106,0.00083486,-0.0023 9070,-0.00114843,0.00222154,0.00059257,0.00016666,0.00010687,-0.000046 32,0.00048489,-0.00167600,-0.00058868,-0.00239391,0.00000992,0.0000590 5,0.00005616,-0.00409777,-0.03575151,-0.00317567,-0.02028475,-0.002084 31,0.01141859,0.00247002,0.00176066,0.00427728,-0.00004301,-0.00002426 ,-0.00015613,0.00043100,-0.00033481,0.00094900,-0.00056711,-0.00247743 ,0.00075000,-0.00006908,0.00014306,-0.00017594,-0.00011863,0.00014980, -0.00019153,-0.00336695,0.05076399,0.01287517,0.01067433,0.00012847,0. 00059478,-0.00121571,0.00345906,-0.01142932,-0.00639965,-0.00217120,-0 .00004595,0.00018663,-0.00037530,0.00832284,-0.00673548,0.00513665,-0. 00007534,0.00009798,-0.00009172,0.15037016,-0.01450889,-0.12192682,0.0 0607927,0.00203993,0.00249866,-0.01477688,-0.00310038,-0.02824089,0.00 030793,-0.00020796,0.00069948,-0.00019811,0.00062663,-0.00050622,0.002 10571,0.01316780,-0.00551166,0.00045788,-0.00060179,0.00091771,0.00043 673,-0.00060799,0.00086527,-0.15404202,0.00677633,0.14611085,-0.000370 05,0.00317453,0.00041978,-0.00000835,0.00022891,-0.00044483,-0.0293690 5,0.01781408,0.02358052,-0.00279936,-0.00072663,0.00097120,-0.08699807 ,0.06367392,0.08567681,0.00658382,-0.00716599,-0.00643198,0.00071955,- 0.00258128,0.00162419,0.00002393,-0.00000519,0.00001892,-0.00212827,-0 .00127603,-0.00181835,0.00015213,-0.00010574,0.00025488,0.00015354,-0. 00007700,0.00020434,0.00144716,0.00315772,-0.00184677,-0.00020261,0.00 039910,-0.00094571,-0.00004431,-0.00003004,0.00013263,-0.00087229,-0.0 0200861,-0.00098292,0.11371281,-0.00088392,-0.00996415,-0.00103382,0.0 0008862,-0.00006634,0.00016909,0.01806968,0.00760590,-0.00292489,-0.00 057363,0.00120220,-0.00291064,0.05549426,-0.11543890,-0.11288582,0.005 19603,-0.01651249,-0.02061903,-0.00751136,0.00417938,-0.00260053,0.000 14656,0.00007923,-0.00005984,0.00661755,0.00327602,0.00628125,-0.00034 692,0.00024449,-0.00066021,-0.00040109,0.00030961,-0.00059838,-0.00111 083,-0.01143018,0.01152487,0.00006489,0.00025965,0.00032630,-0.0000968 0,0.00010447,-0.00039778,-0.00028152,-0.00207964,-0.00019197,-0.074471 77,0.13823051,0.00108474,0.01162992,0.00145758,-0.00010474,0.00009823, -0.00045236,-0.00472128,-0.01092853,-0.00169975,0.00011301,-0.00084674 ,0.00305722,0.10127835,-0.12248957,-0.16086858,0.00292483,-0.01305837, -0.00603543,0.00710577,-0.00596016,0.00506759,-0.00006351,0.00007938,- 0.00011802,-0.00901237,-0.00485615,-0.00812635,0.00053824,-0.00036728, 0.00081809,0.00051742,-0.00038083,0.00087246,0.00149306,0.02031582,-0. 02186456,-0.00060246,0.00022766,-0.00072352,0.00016908,-0.00037906,0.0 0061468,-0.00030700,0.00033378,-0.00099205,-0.10041302,0.12658186,0.18 899343||-0.00000051,0.00000193,0.00000023,-0.00000018,-0.00000043,0.00 000058,-0.00000690,0.00000128,-0.00000666,0.00000099,0.00000092,0.0000 0382,0.00000305,0.00000474,0.00000970,0.00000522,-0.00000288,-0.000004 29,-0.00000596,-0.00000305,-0.00000168,0.00000386,-0.00000069,-0.00000 159,0.00000089,0.00000137,0.00001664,-0.00000590,0.00000462,-0.0000005 3,0.00001026,-0.00000080,-0.00000642,0.00000255,0.00000243,-0.00001764 ,-0.00000323,-0.00000365,0.00000559,-0.00000127,-0.00000346,0.00000099 ,-0.00000251,-0.00000701,-0.00000117,-0.00000037,0.00000467,0.00000243 |||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 22:37:12 2015.