Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny _AM1_opt&freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4966 -0.49789 -0.02885 C -0.95427 0.14452 -1.11632 H -0.79308 -1.0906 0.6564 H -2.5865 -0.54212 0.09553 H -1.60514 0.67764 -1.83346 C 0.41256 0.21099 -1.41188 C 1.41699 -0.36516 -0.67972 H 0.65744 0.78767 -2.32272 H 2.44538 -0.26506 -1.05081 H 1.17264 -1.00413 0.23437 C -0.32864 0.37537 1.61835 H -1.07596 1.08346 1.23566 H -0.73437 -0.40557 2.2755 C 1.02414 0.46962 1.31748 H 1.77146 -0.23847 1.70018 H 1.42988 1.25056 0.66033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3746 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1471 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0979 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1055 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.37 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1055 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1417 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.2 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0983 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.389 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1719 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0096 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.3837 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.3568 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 55.4047 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 117.2715 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.4178 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 125.0584 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 114.5169 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 125.6619 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 114.5169 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.8212 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 117.89 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 120.4189 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 101.2252 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 121.4748 calculate D2E/DX2 analytically ! ! A17 A(9,7,14) 116.0736 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 56.4491 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 68.5181 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 88.2595 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 112.4445 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.5517 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 122.9182 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 122.5209 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 110.1696 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 87.1449 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 70.1638 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 122.9182 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 122.5209 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.5517 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 176.4675 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -4.5471 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 4.1566 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -176.858 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -126.8427 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 52.1427 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 74.9919 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -167.705 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -42.9976 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -168.5101 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -51.207 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 73.5004 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -57.6781 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 59.625 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -175.6676 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 0.962 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -179.0386 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) -179.9996 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) -0.0003 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) 177.6482 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) 2.913 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,14) -54.6159 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) -2.351 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -177.0863 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,14) 125.3848 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) 46.2358 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 170.3846 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) -72.2113 calculate D2E/DX2 analytically ! ! D29 D(9,7,14,11) 175.1417 calculate D2E/DX2 analytically ! ! D30 D(9,7,14,15) -60.7094 calculate D2E/DX2 analytically ! ! D31 D(9,7,14,16) 56.6947 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) -72.9586 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) 51.1903 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) 168.5944 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) -1.7505 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -101.8051 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 77.0324 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) -79.9454 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -1.1625 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) 101.2171 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 1.1625 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496599 -0.497890 -0.028849 2 6 0 -0.954270 0.144522 -1.116323 3 1 0 -0.793075 -1.090598 0.656395 4 1 0 -2.586498 -0.542122 0.095532 5 1 0 -1.605145 0.677642 -1.833465 6 6 0 0.412561 0.210993 -1.411881 7 6 0 1.416993 -0.365162 -0.679719 8 1 0 0.657436 0.787671 -2.322720 9 1 0 2.445379 -0.265060 -1.050812 10 1 0 1.172640 -1.004129 0.234370 11 6 0 -0.328636 0.375371 1.618354 12 1 0 -1.075958 1.083458 1.235658 13 1 0 -0.734370 -0.405569 2.275503 14 6 0 1.024143 0.469615 1.317483 15 1 0 1.771464 -0.238471 1.700180 16 1 0 1.429876 1.250556 0.660334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374559 0.000000 3 H 1.147087 2.166572 0.000000 4 H 1.097865 2.145749 1.957488 0.000000 5 H 2.156455 1.105508 3.159990 2.484333 0.000000 6 C 2.461744 1.400000 2.724971 3.440034 2.113440 7 C 2.988356 2.464405 2.682510 4.081700 3.398807 8 H 3.399173 2.113440 3.808806 4.259037 2.317487 9 H 4.078947 3.424859 3.752819 5.168235 4.231781 10 H 2.729542 2.769028 2.012366 3.789966 3.849725 11 C 2.200000 2.814812 1.813873 2.873800 3.692681 12 H 2.067988 2.535393 2.267617 2.494821 3.140739 13 H 2.428900 3.443173 1.759040 2.863792 4.337651 14 C 3.017087 3.153286 2.484670 3.943793 4.109124 15 H 3.706356 3.938146 2.896976 4.653916 4.972665 16 H 3.477972 3.172377 3.228395 4.434406 3.969712 6 7 8 9 10 6 C 0.000000 7 C 1.370000 0.000000 8 H 1.105508 2.146020 0.000000 9 H 2.118807 1.097865 2.433666 0.000000 10 H 2.182747 1.141729 3.164599 1.953914 0.000000 11 C 3.123895 2.979388 4.083429 3.902532 2.464196 12 H 3.160118 3.461499 3.969156 4.409791 3.227505 13 H 3.910550 3.655589 4.950212 4.603793 2.856779 14 C 2.808976 2.200000 3.672426 2.858055 1.834968 15 H 3.425428 2.409485 4.298575 2.832458 1.758813 16 H 2.531738 2.099155 3.116013 2.501271 2.308944 11 12 13 14 15 11 C 0.000000 12 H 1.098332 0.000000 13 H 1.098332 1.848016 0.000000 14 C 1.389034 2.189502 2.185433 0.000000 15 H 2.189502 3.173498 2.576455 1.098332 0.000000 16 H 2.185433 2.576455 3.167883 1.098332 1.848016 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 0.510238 -1.468232 0.444971 2 6 0 1.341923 -0.597729 -0.218307 3 1 0 -0.307882 -1.028726 1.118263 4 1 0 0.715270 -2.546591 0.424719 5 1 0 2.179179 -0.980296 -0.830510 6 6 0 1.217055 0.796674 -0.211378 7 6 0 0.264567 1.509923 0.467551 8 1 0 1.972482 1.327927 -0.819036 9 1 0 0.308833 2.605628 0.414854 10 1 0 -0.489708 0.975317 1.137486 11 6 0 -1.464986 -0.804252 -0.260452 12 1 0 -0.930527 -1.370215 -1.035288 13 1 0 -1.916866 -1.422856 0.526610 14 6 0 -1.582622 0.579618 -0.282398 15 1 0 -2.117082 1.145581 0.492438 16 1 0 -1.130743 1.198222 -1.069460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361040 3.7687696 2.2860397 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 141.9864903873 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) = 0.153393734070 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0072 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=1.65D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=2.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.03D-04 Max=4.37D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.33D-05 Max=7.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.56D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.13D-06 Max=1.20D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.07D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=6.16D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.14D-09 Max=5.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.36914 -1.17518 -1.11912 -0.88341 -0.82738 Alpha occ. eigenvalues -- -0.66773 -0.62267 -0.58967 -0.54688 -0.50966 Alpha occ. eigenvalues -- -0.50711 -0.45874 -0.45530 -0.43227 -0.42389 Alpha occ. eigenvalues -- -0.32997 -0.32144 Alpha virt. eigenvalues -- 0.01325 0.04379 0.09581 0.14304 0.15172 Alpha virt. eigenvalues -- 0.15260 0.15548 0.16073 0.16133 0.18107 Alpha virt. eigenvalues -- 0.18565 0.18898 0.20306 0.20391 0.20726 Alpha virt. eigenvalues -- 0.21610 0.22114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.210773 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164136 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858715 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878379 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.882152 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164696 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.209191 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.882494 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.882503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856995 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.239286 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872053 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892984 0.000000 0.000000 0.000000 14 C 0.000000 4.240249 0.000000 0.000000 15 H 0.000000 0.000000 0.891603 0.000000 16 H 0.000000 0.000000 0.000000 0.873793 Mulliken charges: 1 1 C -0.210773 2 C -0.164136 3 H 0.141285 4 H 0.121621 5 H 0.117848 6 C -0.164696 7 C -0.209191 8 H 0.117506 9 H 0.117497 10 H 0.143005 11 C -0.239286 12 H 0.127947 13 H 0.107016 14 C -0.240249 15 H 0.108397 16 H 0.126207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052133 2 C -0.046288 6 C -0.047190 7 C 0.051312 11 C -0.004324 14 C -0.005644 APT charges: 1 1 C -0.210773 2 C -0.164136 3 H 0.141285 4 H 0.121621 5 H 0.117848 6 C -0.164696 7 C -0.209191 8 H 0.117506 9 H 0.117497 10 H 0.143005 11 C -0.239286 12 H 0.127947 13 H 0.107016 14 C -0.240249 15 H 0.108397 16 H 0.126207 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052133 2 C -0.046288 6 C -0.047190 7 C 0.051312 11 C -0.004324 14 C -0.005644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1032 Y= -0.0177 Z= 0.2917 Tot= 0.3099 N-N= 1.419864903873D+02 E-N=-2.398553104655D+02 KE=-2.133181151010D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.778 -2.056 67.572 -13.676 -1.252 23.112 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 0.015422022 -0.015262531 -0.048999477 2 6 -0.043039503 -0.016356335 0.024368287 3 1 -0.029144976 -0.009999866 -0.029440846 4 1 0.005112488 0.000406052 0.006962549 5 1 -0.003349262 -0.000818751 0.002770581 6 6 0.044689989 -0.012487190 0.000799765 7 6 -0.026255084 -0.014547726 -0.035715377 8 1 0.003731796 0.000091579 0.000713237 9 1 0.000685463 -0.002173904 0.009156114 10 1 0.011785763 -0.008742841 -0.038904799 11 6 0.067274526 0.027166626 0.018629360 12 1 0.005017772 0.012669852 0.010578399 13 1 0.005016669 0.004982179 0.012212324 14 6 -0.056124985 0.017871981 0.040844541 15 1 0.000105530 0.005405889 0.014149190 16 1 -0.000928210 0.011794986 0.011876152 ------------------------------------------------------------------- Cartesian Forces: Max 0.067274526 RMS 0.023010215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068725035 RMS 0.015154240 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 --- 0.00152 0.00183 0.00729 0.01201 0.01310 Eigenvalues --- 0.01708 0.01974 0.02088 0.02120 0.02387 Eigenvalues --- 0.02698 0.03352 0.03610 0.03895 0.04437 Eigenvalues --- 0.04749 0.04827 0.04871 0.05526 0.06079 Eigenvalues --- 0.06154 0.08005 0.12113 0.12205 0.12375 Eigenvalues --- 0.14595 0.16224 0.16946 0.28007 0.28757 Eigenvalues --- 0.34557 0.34617 0.34873 0.35402 0.36010 Eigenvalues --- 0.36120 0.36727 0.37593 0.53483 0.59001 Eigenvalues --- 0.63545 0.72485 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D2 D38 1 -0.35108 -0.34762 0.26488 -0.25318 -0.25020 A18 A5 D39 A27 D32 1 0.22566 0.22069 -0.20289 0.17745 0.16960 RFO step: Lambda0=1.322228875D-02 Lambda=-7.46020090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.06496804 RMS(Int)= 0.00355074 Iteration 2 RMS(Cart)= 0.00312729 RMS(Int)= 0.00149062 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00149062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59754 -0.03117 0.00000 -0.01050 -0.01042 2.58712 R2 2.16768 -0.03030 0.00000 -0.02678 -0.02678 2.14090 R3 2.07466 -0.00430 0.00000 -0.00335 -0.00335 2.07132 R4 4.15740 0.06873 0.00000 -0.03165 -0.03158 4.12582 R5 2.08911 -0.00022 0.00000 -0.00218 -0.00218 2.08692 R6 2.64562 0.02861 0.00000 0.01404 0.01413 2.65975 R7 2.58892 -0.02503 0.00000 -0.00692 -0.00689 2.58203 R8 2.08911 0.00029 0.00000 -0.00237 -0.00237 2.08674 R9 2.07466 -0.00265 0.00000 -0.00302 -0.00302 2.07164 R10 2.15756 -0.02878 0.00000 -0.02358 -0.02358 2.13397 R11 4.15740 0.06815 0.00000 -0.03173 -0.03186 4.12554 R12 2.07555 0.00107 0.00000 0.00045 0.00045 2.07600 R13 2.07555 0.00191 0.00000 -0.00204 -0.00204 2.07350 R14 2.62489 -0.05115 0.00000 -0.02761 -0.02770 2.59719 R15 2.07555 0.00152 0.00000 -0.00227 -0.00227 2.07328 R16 2.07555 0.00094 0.00000 -0.00007 -0.00007 2.07547 A1 2.06249 0.00523 0.00000 0.00141 -0.00349 2.05900 A2 2.09456 0.00187 0.00000 0.01194 0.00991 2.10448 A3 1.76948 -0.00428 0.00000 0.00414 0.00459 1.77407 A4 2.11808 -0.00877 0.00000 -0.02168 -0.01682 2.10126 A5 0.96699 0.02556 0.00000 0.15064 0.15136 1.11835 A6 2.04677 -0.00673 0.00000 -0.08360 -0.08470 1.96207 A7 2.10169 -0.00398 0.00000 -0.00183 -0.00213 2.09956 A8 2.18268 -0.00121 0.00000 -0.01561 -0.01652 2.16616 A9 1.99870 0.00514 0.00000 0.01658 0.01626 2.01495 A10 2.19321 -0.00187 0.00000 -0.02031 -0.02136 2.17185 A11 1.99870 0.00481 0.00000 0.01760 0.01721 2.01591 A12 2.09127 -0.00295 0.00000 0.00272 0.00237 2.09365 A13 2.05757 0.00398 0.00000 0.02065 0.01859 2.07616 A14 2.10171 0.00346 0.00000 -0.00709 -0.01177 2.08994 A15 1.76671 -0.00608 0.00000 -0.00827 -0.00793 1.75878 A16 2.12014 -0.00863 0.00000 -0.02023 -0.01628 2.10386 A17 2.02587 -0.00633 0.00000 -0.07679 -0.07720 1.94867 A18 0.98522 0.02519 0.00000 0.15371 0.15471 1.13994 A19 1.19587 0.00851 0.00000 0.09075 0.09147 1.28734 A20 1.54042 0.00641 0.00000 0.00527 0.00597 1.54639 A21 1.96253 -0.00226 0.00000 -0.00864 -0.00956 1.95296 A22 1.99930 0.00450 0.00000 0.01634 0.01450 2.01380 A23 2.14533 -0.00048 0.00000 -0.01131 -0.01280 2.13253 A24 2.13839 -0.00423 0.00000 -0.00660 -0.00722 2.13117 A25 1.92282 -0.00007 0.00000 0.00212 0.00128 1.92411 A26 1.52097 0.00589 0.00000 -0.02050 -0.01988 1.50109 A27 1.22459 0.00727 0.00000 0.10919 0.10977 1.33436 A28 2.14533 -0.00449 0.00000 -0.00445 -0.00517 2.14016 A29 2.13839 0.00066 0.00000 -0.01091 -0.01356 2.12483 A30 1.99930 0.00406 0.00000 0.01699 0.01616 2.01547 D1 3.07994 -0.01416 0.00000 -0.08798 -0.08812 2.99182 D2 -0.07936 -0.01759 0.00000 -0.14999 -0.15012 -0.22948 D3 0.07255 0.00031 0.00000 -0.01724 -0.01794 0.05461 D4 -3.08675 -0.00313 0.00000 -0.07925 -0.07994 3.11650 D5 -2.21382 0.01222 0.00000 0.08567 0.08617 -2.12766 D6 0.91006 0.00879 0.00000 0.02366 0.02417 0.93423 D7 1.30886 -0.00513 0.00000 0.02296 0.02227 1.33113 D8 -2.92700 -0.00514 0.00000 0.01699 0.01668 -2.91033 D9 -0.75045 -0.00732 0.00000 0.01004 0.00916 -0.74129 D10 -2.94106 0.00108 0.00000 0.00400 0.00683 -2.93423 D11 -0.89373 0.00107 0.00000 -0.00198 0.00123 -0.89250 D12 1.28282 -0.00111 0.00000 -0.00893 -0.00629 1.27654 D13 -1.00667 0.00117 0.00000 0.06578 0.06350 -0.94317 D14 1.04065 0.00116 0.00000 0.05980 0.05790 1.09856 D15 -3.06598 -0.00102 0.00000 0.05285 0.05039 -3.01559 D16 0.01679 0.00027 0.00000 -0.01497 -0.01486 0.00193 D17 -3.12481 0.00365 0.00000 0.04891 0.04946 -3.07536 D18 -3.14159 -0.00306 0.00000 -0.07389 -0.07428 3.06732 D19 0.00000 0.00032 0.00000 -0.01001 -0.00996 -0.00997 D20 3.10055 0.00297 0.00000 0.07791 0.07872 -3.10391 D21 0.05084 0.01778 0.00000 0.15992 0.15989 0.21073 D22 -0.95323 -0.00770 0.00000 -0.01586 -0.01601 -0.96924 D23 -0.04103 -0.00058 0.00000 0.01091 0.01172 -0.02932 D24 -3.09074 0.01423 0.00000 0.09293 0.09288 -2.99786 D25 2.18838 -0.01125 0.00000 -0.08285 -0.08302 2.10536 D26 0.80697 0.00606 0.00000 0.06171 0.06287 0.86983 D27 2.97377 0.00360 0.00000 0.04889 0.04950 3.02327 D28 -1.26032 0.00371 0.00000 0.04973 0.04962 -1.21070 D29 3.05680 0.00228 0.00000 0.03191 0.03451 3.09131 D30 -1.05958 -0.00018 0.00000 0.01909 0.02114 -1.03844 D31 0.98951 -0.00007 0.00000 0.01992 0.02127 1.01078 D32 -1.27337 0.00154 0.00000 0.08693 0.08494 -1.18843 D33 0.89344 -0.00092 0.00000 0.07411 0.07157 0.96501 D34 2.94253 -0.00081 0.00000 0.07494 0.07169 3.01422 D35 -0.03055 0.00028 0.00000 -0.04393 -0.04384 -0.07440 D36 -1.77683 -0.00506 0.00000 -0.01690 -0.01681 -1.79364 D37 1.34447 0.00922 0.00000 0.08689 0.08646 1.43093 D38 -1.39531 -0.00871 0.00000 -0.14692 -0.14650 -1.54181 D39 3.14159 -0.01405 0.00000 -0.11989 -0.11947 3.02212 D40 -0.02029 0.00023 0.00000 -0.01610 -0.01620 -0.03649 D41 1.76657 0.00461 0.00000 -0.04723 -0.04718 1.71939 D42 0.02029 -0.00073 0.00000 -0.02021 -0.02014 0.00015 D43 3.14159 0.01355 0.00000 0.08359 0.08312 -3.05847 Item Value Threshold Converged? Maximum Force 0.068725 0.000450 NO RMS Force 0.015154 0.000300 NO Maximum Displacement 0.237212 0.001800 NO RMS Displacement 0.064654 0.001200 NO Predicted change in Energy=-2.202547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473989 -0.511453 -0.029080 2 6 0 -0.950802 0.126782 -1.121425 3 1 0 -0.799333 -1.213920 0.549601 4 1 0 -2.553313 -0.496808 0.161356 5 1 0 -1.606347 0.707021 -1.794608 6 6 0 0.423316 0.180216 -1.421329 7 6 0 1.402576 -0.397814 -0.663798 8 1 0 0.694374 0.788225 -2.302367 9 1 0 2.449616 -0.269755 -0.962313 10 1 0 1.123137 -1.129657 0.149543 11 6 0 -0.329196 0.388692 1.597555 12 1 0 -1.073027 1.137982 1.294016 13 1 0 -0.701631 -0.401796 2.261167 14 6 0 1.002805 0.509516 1.281205 15 1 0 1.767672 -0.173511 1.671268 16 1 0 1.380082 1.347109 0.679250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369046 0.000000 3 H 1.132913 2.147732 0.000000 4 H 1.096093 2.145328 1.934277 0.000000 5 H 2.149253 1.104352 3.136336 2.484299 0.000000 6 C 2.452861 1.407479 2.706114 3.438542 2.129881 7 C 2.947950 2.454182 2.643251 4.042244 3.398972 8 H 3.399823 2.130431 3.791236 4.274191 2.357484 9 H 4.040299 3.427156 3.705807 5.132590 4.254132 10 H 2.675658 2.737740 1.965462 3.730539 3.821413 11 C 2.183289 2.801400 1.971700 2.791679 3.638574 12 H 2.152205 2.621415 2.482037 2.479255 3.163820 13 H 2.419462 3.432697 1.896984 2.801243 4.300849 14 C 2.982236 3.120207 2.598688 3.861700 4.038231 15 H 3.676106 3.908889 2.988328 4.588602 4.916467 16 H 3.478750 3.188204 3.365342 4.374910 3.930451 6 7 8 9 10 6 C 0.000000 7 C 1.366353 0.000000 8 H 1.104253 2.143162 0.000000 9 H 2.125808 1.096267 2.448661 0.000000 10 H 2.161748 1.129250 3.142287 1.932666 0.000000 11 C 3.118236 2.954885 4.051754 3.835136 2.551743 12 H 3.244912 3.510031 4.022438 4.413814 3.357848 13 H 3.894229 3.603211 4.918417 4.509835 2.884184 14 C 2.783511 2.183140 3.607602 2.780988 1.995501 15 H 3.390660 2.374056 4.226900 2.722142 1.909263 16 H 2.586401 2.202054 3.110078 2.540252 2.545776 11 12 13 14 15 11 C 0.000000 12 H 1.098570 0.000000 13 H 1.097251 1.855865 0.000000 14 C 1.374374 2.168920 2.167007 0.000000 15 H 2.172179 3.151493 2.549030 1.097131 0.000000 16 H 2.164134 2.537600 3.145577 1.098293 1.856505 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 0.442420 -1.468583 0.450776 2 6 0 1.306952 -0.657122 -0.233622 3 1 0 -0.218376 -0.995405 1.240044 4 1 0 0.525499 -2.559105 0.378116 5 1 0 2.065396 -1.093500 -0.907365 6 6 0 1.249938 0.749107 -0.217277 7 6 0 0.329559 1.477033 0.482686 8 1 0 1.976119 1.262031 -0.872216 9 1 0 0.345559 2.570270 0.402822 10 1 0 -0.317845 0.967482 1.254974 11 6 0 -1.493408 -0.733083 -0.240861 12 1 0 -1.085061 -1.340645 -1.059993 13 1 0 -1.967930 -1.297263 0.571845 14 6 0 -1.530317 0.639701 -0.295670 15 1 0 -2.033431 1.248713 0.465696 16 1 0 -1.120796 1.195102 -1.150111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3570006 3.7917039 2.3287376 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 142.0975225673 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.001224 -0.005848 0.022523 Ang= 2.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131120173105 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011609454 -0.018910410 -0.038759813 2 6 -0.027802634 -0.008049150 0.014769314 3 1 -0.023048669 -0.003892659 -0.016871034 4 1 0.003435534 -0.000308070 0.005439868 5 1 -0.001991113 -0.000406598 0.001706742 6 6 0.027874475 -0.006885833 -0.000066814 7 6 -0.020107140 -0.017828688 -0.028705275 8 1 0.002241034 0.000258308 0.000577377 9 1 0.000772250 -0.002045289 0.007004566 10 1 0.012036762 -0.003245885 -0.025022235 11 6 0.043093946 0.023898126 0.017236305 12 1 0.003142530 0.007569824 0.007582454 13 1 0.002736274 0.002770330 0.007523595 14 6 -0.034501780 0.016702703 0.030453068 15 1 0.000438516 0.003197025 0.008771424 16 1 0.000070561 0.007176266 0.008360459 ------------------------------------------------------------------- Cartesian Forces: Max 0.043093946 RMS 0.016245999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051586648 RMS 0.010454406 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 --- 0.00087 0.00202 0.00729 0.01201 0.01307 Eigenvalues --- 0.01704 0.01971 0.02084 0.02120 0.02385 Eigenvalues --- 0.02704 0.03347 0.03599 0.03892 0.04433 Eigenvalues --- 0.04734 0.04822 0.04863 0.05546 0.06068 Eigenvalues --- 0.06139 0.07984 0.12084 0.12156 0.12355 Eigenvalues --- 0.14587 0.16188 0.16594 0.28000 0.28740 Eigenvalues --- 0.34555 0.34617 0.34871 0.35401 0.36009 Eigenvalues --- 0.36120 0.36718 0.37593 0.53481 0.58977 Eigenvalues --- 0.63529 0.72437 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D2 A5 1 -0.37612 -0.36829 0.26565 -0.26054 0.25932 A18 D37 D38 D39 D43 1 0.25002 0.22045 -0.20855 -0.19950 0.19661 RFO step: Lambda0=1.224333731D-02 Lambda=-4.40154964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.05872790 RMS(Int)= 0.00293176 Iteration 2 RMS(Cart)= 0.00260627 RMS(Int)= 0.00110195 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00110194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58712 -0.01834 0.00000 -0.00040 -0.00030 2.58682 R2 2.14090 -0.01993 0.00000 -0.01654 -0.01654 2.12436 R3 2.07132 -0.00244 0.00000 -0.00149 -0.00149 2.06983 R4 4.12582 0.05159 0.00000 -0.05562 -0.05563 4.07019 R5 2.08692 -0.00007 0.00000 -0.00204 -0.00204 2.08488 R6 2.65975 0.01810 0.00000 0.00281 0.00287 2.66262 R7 2.58203 -0.01441 0.00000 0.00133 0.00129 2.58333 R8 2.08674 0.00023 0.00000 -0.00205 -0.00205 2.08468 R9 2.07164 -0.00141 0.00000 -0.00123 -0.00123 2.07041 R10 2.13397 -0.01890 0.00000 -0.01405 -0.01405 2.11992 R11 4.12554 0.05101 0.00000 -0.05554 -0.05557 4.06997 R12 2.07600 0.00094 0.00000 0.00002 0.00002 2.07602 R13 2.07350 0.00163 0.00000 -0.00129 -0.00129 2.07221 R14 2.59719 -0.02944 0.00000 -0.00749 -0.00755 2.58964 R15 2.07328 0.00143 0.00000 -0.00097 -0.00097 2.07231 R16 2.07547 0.00091 0.00000 0.00009 0.00009 2.07557 A1 2.05900 0.00395 0.00000 0.00420 0.00175 2.06075 A2 2.10448 0.00124 0.00000 0.00665 0.00425 2.10873 A3 1.77407 -0.00339 0.00000 -0.00981 -0.01029 1.76377 A4 2.10126 -0.00665 0.00000 -0.02127 -0.01784 2.08342 A5 1.11835 0.01733 0.00000 0.15213 0.15242 1.27077 A6 1.96207 -0.00527 0.00000 -0.07756 -0.07823 1.88384 A7 2.09956 -0.00245 0.00000 -0.00090 -0.00129 2.09827 A8 2.16616 -0.00062 0.00000 -0.01820 -0.01867 2.14749 A9 2.01495 0.00293 0.00000 0.01552 0.01506 2.03002 A10 2.17185 -0.00085 0.00000 -0.02050 -0.02115 2.15070 A11 2.01591 0.00260 0.00000 0.01581 0.01540 2.03131 A12 2.09365 -0.00187 0.00000 0.00157 0.00120 2.09485 A13 2.07616 0.00272 0.00000 0.01323 0.01130 2.08747 A14 2.08994 0.00266 0.00000 -0.00501 -0.00810 2.08184 A15 1.75878 -0.00426 0.00000 -0.00917 -0.00938 1.74940 A16 2.10386 -0.00669 0.00000 -0.01878 -0.01577 2.08809 A17 1.94867 -0.00499 0.00000 -0.07518 -0.07540 1.87327 A18 1.13994 0.01703 0.00000 0.14830 0.14898 1.28892 A19 1.28734 0.00632 0.00000 0.10750 0.10795 1.39529 A20 1.54639 0.00384 0.00000 -0.01345 -0.01307 1.53332 A21 1.95296 -0.00219 0.00000 -0.00712 -0.00753 1.94543 A22 2.01380 0.00226 0.00000 0.00944 0.00811 2.02192 A23 2.13253 -0.00070 0.00000 -0.01354 -0.01535 2.11718 A24 2.13117 -0.00237 0.00000 -0.00526 -0.00609 2.12509 A25 1.92411 -0.00067 0.00000 -0.00070 -0.00116 1.92294 A26 1.50109 0.00400 0.00000 -0.00559 -0.00514 1.49595 A27 1.33436 0.00505 0.00000 0.10025 0.10070 1.43506 A28 2.14016 -0.00286 0.00000 -0.00845 -0.00924 2.13092 A29 2.12483 0.00021 0.00000 -0.01122 -0.01341 2.11142 A30 2.01547 0.00205 0.00000 0.01259 0.01087 2.02634 D1 2.99182 -0.00918 0.00000 -0.07797 -0.07812 2.91370 D2 -0.22948 -0.01118 0.00000 -0.13378 -0.13384 -0.36332 D3 0.05461 -0.00040 0.00000 -0.01846 -0.01895 0.03565 D4 3.11650 -0.00240 0.00000 -0.07426 -0.07467 3.04182 D5 -2.12766 0.00877 0.00000 0.08946 0.08962 -2.03804 D6 0.93423 0.00677 0.00000 0.03365 0.03390 0.96813 D7 1.33113 -0.00377 0.00000 -0.02381 -0.02358 1.30755 D8 -2.91033 -0.00379 0.00000 -0.02816 -0.02805 -2.93837 D9 -0.74129 -0.00514 0.00000 -0.04204 -0.04246 -0.78375 D10 -2.93423 0.00204 0.00000 -0.01549 -0.01339 -2.94762 D11 -0.89250 0.00201 0.00000 -0.01985 -0.01786 -0.91036 D12 1.27654 0.00067 0.00000 -0.03372 -0.03227 1.24427 D13 -0.94317 0.00038 0.00000 0.02303 0.02138 -0.92180 D14 1.09856 0.00035 0.00000 0.01868 0.01691 1.11547 D15 -3.01559 -0.00099 0.00000 0.00480 0.00250 -3.01309 D16 0.00193 0.00023 0.00000 -0.00287 -0.00292 -0.00099 D17 -3.07536 0.00243 0.00000 0.05338 0.05367 -3.02169 D18 3.06732 -0.00190 0.00000 -0.05682 -0.05722 3.01009 D19 -0.00997 0.00030 0.00000 -0.00058 -0.00064 -0.01061 D20 -3.10391 0.00224 0.00000 0.07054 0.07100 -3.03292 D21 0.21073 0.01137 0.00000 0.14092 0.14079 0.35151 D22 -0.96924 -0.00587 0.00000 -0.02514 -0.02532 -0.99457 D23 -0.02932 0.00011 0.00000 0.01239 0.01288 -0.01643 D24 -2.99786 0.00924 0.00000 0.08276 0.08267 -2.91519 D25 2.10536 -0.00801 0.00000 -0.08330 -0.08344 2.02192 D26 0.86983 0.00418 0.00000 0.02609 0.02681 0.89664 D27 3.02327 0.00257 0.00000 0.01467 0.01467 3.03794 D28 -1.21070 0.00246 0.00000 0.00918 0.00922 -1.20148 D29 3.09131 0.00202 0.00000 -0.00457 -0.00247 3.08884 D30 -1.03844 0.00041 0.00000 -0.01600 -0.01460 -1.05304 D31 1.01078 0.00030 0.00000 -0.02149 -0.02006 0.99072 D32 -1.18843 -0.00005 0.00000 0.03197 0.03049 -1.15794 D33 0.96501 -0.00166 0.00000 0.02054 0.01835 0.98336 D34 3.01422 -0.00177 0.00000 0.01505 0.01290 3.02712 D35 -0.07440 0.00064 0.00000 0.00881 0.00875 -0.06565 D36 -1.79364 -0.00266 0.00000 0.02040 0.02036 -1.77328 D37 1.43093 0.00648 0.00000 0.12711 0.12668 1.55760 D38 -1.54181 -0.00560 0.00000 -0.11454 -0.11416 -1.65598 D39 3.02212 -0.00890 0.00000 -0.10295 -0.10255 2.91958 D40 -0.03649 0.00024 0.00000 0.00376 0.00377 -0.03272 D41 1.71939 0.00273 0.00000 -0.01689 -0.01691 1.70248 D42 0.00015 -0.00057 0.00000 -0.00530 -0.00529 -0.00515 D43 -3.05847 0.00857 0.00000 0.10141 0.10102 -2.95745 Item Value Threshold Converged? Maximum Force 0.051587 0.000450 NO RMS Force 0.010454 0.000300 NO Maximum Displacement 0.218465 0.001800 NO RMS Displacement 0.058117 0.001200 NO Predicted change in Energy=-1.033827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445628 -0.541325 -0.020893 2 6 0 -0.949417 0.106361 -1.120041 3 1 0 -0.806044 -1.329527 0.462230 4 1 0 -2.510072 -0.484507 0.230953 5 1 0 -1.614246 0.723182 -1.748324 6 6 0 0.425474 0.162592 -1.423007 7 6 0 1.387807 -0.422333 -0.648043 8 1 0 0.715229 0.809981 -2.267939 9 1 0 2.445360 -0.256295 -0.881254 10 1 0 1.098096 -1.242154 0.060780 11 6 0 -0.338297 0.417297 1.558326 12 1 0 -1.054173 1.214257 1.314893 13 1 0 -0.704937 -0.364654 2.234040 14 6 0 0.989954 0.532018 1.241267 15 1 0 1.747394 -0.147279 1.650426 16 1 0 1.369441 1.413214 0.706627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368887 0.000000 3 H 1.124161 2.141474 0.000000 4 H 1.095305 2.147080 1.916053 0.000000 5 H 2.147424 1.103270 3.123036 2.485669 0.000000 6 C 2.441813 1.408998 2.701329 3.430998 2.140222 7 C 2.904451 2.442317 2.620819 3.996243 3.396343 8 H 3.397727 2.140980 3.787557 4.280505 2.388302 9 H 3.995154 3.422433 3.678098 5.083836 4.265159 10 H 2.639766 2.721239 1.947959 3.690780 3.806862 11 C 2.153850 2.764742 2.114617 2.700328 3.557462 12 H 2.240453 2.677183 2.694335 2.486035 3.152480 13 H 2.380033 3.395804 2.020028 2.699117 4.227227 14 C 2.945705 3.085145 2.701455 3.782094 3.969390 15 H 3.625462 3.874611 3.054435 4.500516 4.858995 16 H 3.503445 3.228263 3.509287 4.344909 3.924961 6 7 8 9 10 6 C 0.000000 7 C 1.367037 0.000000 8 H 1.103168 2.143599 0.000000 9 H 2.132815 1.095615 2.460323 0.000000 10 H 2.151129 1.121816 3.127423 1.916890 0.000000 11 C 3.088133 2.924462 3.988034 3.762183 2.656999 12 H 3.285034 3.534800 4.016330 4.385466 3.498430 13 H 3.863912 3.562206 4.864612 4.431836 2.957025 14 C 2.748358 2.153734 3.530901 2.691606 2.133760 15 H 3.359983 2.342631 4.163568 2.628392 2.036496 16 H 2.643950 2.281381 3.104823 2.542878 2.746220 11 12 13 14 15 11 C 0.000000 12 H 1.098582 0.000000 13 H 1.096568 1.860042 0.000000 14 C 1.370379 2.156229 2.159230 0.000000 15 H 2.162716 3.132913 2.530176 1.096618 0.000000 16 H 2.152583 2.506686 3.129992 1.098342 1.862456 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 0.417988 -1.450657 0.468348 2 6 0 1.287003 -0.673490 -0.249060 3 1 0 -0.107021 -0.984804 1.346462 4 1 0 0.418391 -2.540493 0.359025 5 1 0 1.977922 -1.136852 -0.973720 6 6 0 1.249889 0.734940 -0.234186 7 6 0 0.343826 1.452719 0.495633 8 1 0 1.922101 1.250570 -0.940752 9 1 0 0.301193 2.541924 0.385239 10 1 0 -0.177032 0.961853 1.359478 11 6 0 -1.477436 -0.713584 -0.240992 12 1 0 -1.166838 -1.310877 -1.109124 13 1 0 -1.952665 -1.269218 0.576253 14 6 0 -1.496783 0.655816 -0.289015 15 1 0 -1.990737 1.258924 0.482245 16 1 0 -1.172236 1.194515 -1.189475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3720732 3.8439223 2.3858852 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 142.3259687373 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000093 -0.006297 0.006039 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120491386058 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008823754 -0.018463553 -0.027056333 2 6 -0.015583660 -0.002530811 0.007373737 3 1 -0.017703406 -0.000530209 -0.008954531 4 1 0.002009227 -0.001000871 0.003762443 5 1 -0.001237656 -0.000349072 0.000812064 6 6 0.014399819 -0.002192318 -0.001278991 7 6 -0.014224705 -0.017376153 -0.019957601 8 1 0.001282500 0.000176232 0.000216557 9 1 0.000868325 -0.002324176 0.004780152 10 1 0.011057205 0.000367896 -0.015555354 11 6 0.024638689 0.018430195 0.013349067 12 1 0.001614363 0.004517319 0.005251206 13 1 0.001397130 0.001333293 0.005386186 14 6 -0.019142430 0.013796032 0.020251641 15 1 0.000963805 0.001905914 0.006062845 16 1 0.000837040 0.004240282 0.005556913 ------------------------------------------------------------------- Cartesian Forces: Max 0.027056333 RMS 0.010846775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036591035 RMS 0.006922001 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 --- -0.00446 0.00201 0.00727 0.01199 0.01299 Eigenvalues --- 0.01690 0.01962 0.02070 0.02111 0.02379 Eigenvalues --- 0.02793 0.03329 0.03571 0.03883 0.04425 Eigenvalues --- 0.04713 0.04811 0.04846 0.05608 0.06043 Eigenvalues --- 0.06126 0.07920 0.11986 0.12024 0.12308 Eigenvalues --- 0.14561 0.16121 0.16455 0.27981 0.28703 Eigenvalues --- 0.34552 0.34616 0.34864 0.35399 0.36006 Eigenvalues --- 0.36119 0.36711 0.37592 0.53436 0.58937 Eigenvalues --- 0.63478 0.72354 Eigenvectors required to have negative eigenvalues: R4 R11 A5 D2 D21 1 -0.39295 -0.37060 0.27011 -0.25877 0.24741 D39 A18 D43 D37 D38 1 -0.24528 0.24418 0.22859 0.21961 -0.21482 RFO step: Lambda0=8.151657327D-03 Lambda=-2.29492600D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.05443970 RMS(Int)= 0.00264394 Iteration 2 RMS(Cart)= 0.00242530 RMS(Int)= 0.00089482 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.00089480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58682 -0.00852 0.00000 0.00785 0.00784 2.59466 R2 2.12436 -0.01355 0.00000 -0.01798 -0.01798 2.10638 R3 2.06983 -0.00114 0.00000 0.00109 0.00109 2.07092 R4 4.07019 0.03659 0.00000 -0.06555 -0.06552 4.00467 R5 2.08488 0.00009 0.00000 -0.00152 -0.00152 2.08336 R6 2.66262 0.01005 0.00000 -0.00639 -0.00639 2.65623 R7 2.58333 -0.00583 0.00000 0.00941 0.00942 2.59275 R8 2.08468 0.00027 0.00000 -0.00152 -0.00152 2.08317 R9 2.07041 -0.00053 0.00000 0.00127 0.00127 2.07168 R10 2.11992 -0.01295 0.00000 -0.01687 -0.01687 2.10305 R11 4.06997 0.03607 0.00000 -0.05805 -0.05809 4.01188 R12 2.07602 0.00106 0.00000 0.00065 0.00065 2.07667 R13 2.07221 0.00190 0.00000 0.00153 0.00153 2.07375 R14 2.58964 -0.01400 0.00000 0.00684 0.00684 2.59648 R15 2.07231 0.00175 0.00000 0.00192 0.00192 2.07423 R16 2.07557 0.00099 0.00000 0.00052 0.00052 2.07608 A1 2.06075 0.00343 0.00000 0.02039 0.01915 2.07990 A2 2.10873 0.00055 0.00000 -0.00084 -0.00306 2.10566 A3 1.76377 -0.00252 0.00000 -0.01999 -0.02126 1.74252 A4 2.08342 -0.00510 0.00000 -0.03390 -0.03205 2.05138 A5 1.27077 0.01122 0.00000 0.15437 0.15408 1.42485 A6 1.88384 -0.00352 0.00000 -0.06541 -0.06587 1.81797 A7 2.09827 -0.00153 0.00000 -0.00368 -0.00382 2.09445 A8 2.14749 -0.00010 0.00000 -0.01742 -0.01780 2.12969 A9 2.03002 0.00153 0.00000 0.01664 0.01643 2.04645 A10 2.15070 -0.00036 0.00000 -0.01941 -0.01980 2.13090 A11 2.03131 0.00135 0.00000 0.01672 0.01647 2.04778 A12 2.09485 -0.00110 0.00000 -0.00165 -0.00182 2.09302 A13 2.08747 0.00177 0.00000 0.00707 0.00550 2.09297 A14 2.08184 0.00237 0.00000 0.01478 0.01355 2.09539 A15 1.74940 -0.00299 0.00000 -0.01890 -0.01979 1.72961 A16 2.08809 -0.00522 0.00000 -0.03617 -0.03514 2.05295 A17 1.87327 -0.00329 0.00000 -0.05536 -0.05526 1.81801 A18 1.28892 0.01095 0.00000 0.13947 0.13924 1.42817 A19 1.39529 0.00427 0.00000 0.11425 0.11475 1.51004 A20 1.53332 0.00277 0.00000 0.00021 0.00062 1.53395 A21 1.94543 -0.00194 0.00000 -0.00794 -0.00832 1.93711 A22 2.02192 0.00100 0.00000 0.00462 0.00185 2.02377 A23 2.11718 -0.00053 0.00000 -0.01403 -0.01634 2.10084 A24 2.12509 -0.00143 0.00000 -0.01186 -0.01294 2.11214 A25 1.92294 -0.00086 0.00000 -0.00192 -0.00238 1.92056 A26 1.49595 0.00299 0.00000 0.01429 0.01494 1.51089 A27 1.43506 0.00329 0.00000 0.10141 0.10184 1.53690 A28 2.13092 -0.00172 0.00000 -0.01453 -0.01578 2.11514 A29 2.11142 0.00002 0.00000 -0.01088 -0.01339 2.09803 A30 2.02634 0.00077 0.00000 0.00527 0.00184 2.02818 D1 2.91370 -0.00598 0.00000 -0.08289 -0.08314 2.83056 D2 -0.36332 -0.00681 0.00000 -0.12214 -0.12235 -0.48567 D3 0.03565 -0.00048 0.00000 -0.01665 -0.01685 0.01880 D4 3.04182 -0.00130 0.00000 -0.05590 -0.05606 2.98576 D5 -2.03804 0.00574 0.00000 0.08383 0.08391 -1.95413 D6 0.96813 0.00491 0.00000 0.04459 0.04470 1.01283 D7 1.30755 -0.00256 0.00000 -0.02520 -0.02493 1.28261 D8 -2.93837 -0.00270 0.00000 -0.03551 -0.03470 -2.97308 D9 -0.78375 -0.00345 0.00000 -0.05012 -0.05030 -0.83405 D10 -2.94762 0.00240 0.00000 0.01128 0.01224 -2.93538 D11 -0.91036 0.00226 0.00000 0.00097 0.00247 -0.90789 D12 1.24427 0.00151 0.00000 -0.01364 -0.01313 1.23114 D13 -0.92180 -0.00004 0.00000 0.01953 0.01818 -0.90362 D14 1.11547 -0.00018 0.00000 0.00921 0.00840 1.12388 D15 -3.01309 -0.00093 0.00000 -0.00540 -0.00719 -3.02028 D16 -0.00099 0.00007 0.00000 -0.00570 -0.00567 -0.00666 D17 -3.02169 0.00119 0.00000 0.03556 0.03597 -2.98572 D18 3.01009 -0.00095 0.00000 -0.04487 -0.04523 2.96486 D19 -0.01061 0.00017 0.00000 -0.00361 -0.00359 -0.01420 D20 -3.03292 0.00114 0.00000 0.04966 0.04995 -2.98296 D21 0.35151 0.00682 0.00000 0.12101 0.12114 0.47265 D22 -0.99457 -0.00428 0.00000 -0.02983 -0.02987 -1.02443 D23 -0.01643 0.00014 0.00000 0.00811 0.00842 -0.00801 D24 -2.91519 0.00583 0.00000 0.07947 0.07961 -2.83558 D25 2.02192 -0.00528 0.00000 -0.07138 -0.07140 1.95052 D26 0.89664 0.00258 0.00000 0.02813 0.02854 0.92518 D27 3.03794 0.00176 0.00000 0.01777 0.01704 3.05498 D28 -1.20148 0.00147 0.00000 0.00478 0.00490 -1.19658 D29 3.08884 0.00160 0.00000 0.00181 0.00319 3.09203 D30 -1.05304 0.00078 0.00000 -0.00854 -0.00831 -1.06136 D31 0.99072 0.00049 0.00000 -0.02153 -0.02045 0.97026 D32 -1.15794 -0.00115 0.00000 0.00111 0.00087 -1.15707 D33 0.98336 -0.00197 0.00000 -0.00924 -0.01063 0.97273 D34 3.02712 -0.00226 0.00000 -0.02223 -0.02277 3.00435 D35 -0.06565 0.00051 0.00000 0.01154 0.01154 -0.05411 D36 -1.77328 -0.00190 0.00000 0.00141 0.00153 -1.77174 D37 1.55760 0.00405 0.00000 0.13102 0.13054 1.68815 D38 -1.65598 -0.00337 0.00000 -0.11939 -0.11891 -1.77488 D39 2.91958 -0.00578 0.00000 -0.12953 -0.12891 2.79067 D40 -0.03272 0.00017 0.00000 0.00009 0.00010 -0.03263 D41 1.70248 0.00195 0.00000 -0.00004 -0.00011 1.70237 D42 -0.00515 -0.00046 0.00000 -0.01018 -0.01012 -0.01526 D43 -2.95745 0.00548 0.00000 0.11944 0.11889 -2.83856 Item Value Threshold Converged? Maximum Force 0.036591 0.000450 NO RMS Force 0.006922 0.000300 NO Maximum Displacement 0.207500 0.001800 NO RMS Displacement 0.053696 0.001200 NO Predicted change in Energy=-5.538927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417235 -0.574299 -0.012895 2 6 0 -0.945480 0.095605 -1.114670 3 1 0 -0.838417 -1.439331 0.386016 4 1 0 -2.467432 -0.485709 0.287431 5 1 0 -1.620881 0.744281 -1.696461 6 6 0 0.425012 0.153385 -1.421553 7 6 0 1.374127 -0.449193 -0.635088 8 1 0 0.733771 0.832890 -2.232815 9 1 0 2.437980 -0.259623 -0.819819 10 1 0 1.107312 -1.339272 -0.022643 11 6 0 -0.354235 0.443138 1.512155 12 1 0 -1.037848 1.284967 1.334299 13 1 0 -0.708097 -0.322924 2.213706 14 6 0 0.978268 0.551397 1.195001 15 1 0 1.725574 -0.114982 1.644751 16 1 0 1.363521 1.470498 0.732627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373037 0.000000 3 H 1.114648 2.149313 0.000000 4 H 1.095882 2.149453 1.890186 0.000000 5 H 2.148143 1.102465 3.117230 2.483013 0.000000 6 C 2.430579 1.405618 2.720350 3.419839 2.147187 7 C 2.862600 2.430510 2.630281 3.950943 3.394255 8 H 3.396330 2.147958 3.806973 4.282295 2.416592 9 H 3.951307 3.414810 3.685176 5.033904 4.272082 10 H 2.637919 2.732279 1.990697 3.688294 3.819149 11 C 2.119181 2.714877 2.246400 2.613103 3.462701 12 H 2.327174 2.724071 2.891507 2.504983 3.133333 13 H 2.350280 3.362974 2.145646 2.613865 4.154697 14 C 2.909406 3.040252 2.813859 3.711081 3.892728 15 H 3.582738 3.846203 3.148390 4.422788 4.806328 16 H 3.531233 3.261031 3.665484 4.324483 3.915931 6 7 8 9 10 6 C 0.000000 7 C 1.372023 0.000000 8 H 1.102364 2.146281 0.000000 9 H 2.141192 1.096287 2.468698 0.000000 10 H 2.156504 1.112888 3.121327 1.889923 0.000000 11 C 3.049234 2.897265 3.919243 3.705192 2.769244 12 H 3.318909 3.564186 4.008405 4.371197 3.650978 13 H 3.837435 3.530896 4.815230 4.370821 3.054493 14 C 2.703860 2.122996 3.448034 2.616871 2.252541 15 H 3.341512 2.330853 4.113107 2.569543 2.159013 16 H 2.693710 2.357110 3.097898 2.560834 2.920768 11 12 13 14 15 11 C 0.000000 12 H 1.098925 0.000000 13 H 1.097380 1.862097 0.000000 14 C 1.373999 2.149943 2.155464 0.000000 15 H 2.157472 3.113316 2.507928 1.097635 0.000000 16 H 2.147981 2.482540 3.114733 1.098615 1.864618 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 0.371722 -1.438241 0.490981 2 6 0 1.248986 -0.707457 -0.271640 3 1 0 -0.013595 -1.003624 1.442338 4 1 0 0.284441 -2.522439 0.357359 5 1 0 1.861374 -1.208180 -1.039551 6 6 0 1.256427 0.698077 -0.258121 7 6 0 0.383081 1.424262 0.511534 8 1 0 1.884450 1.208081 -1.006913 9 1 0 0.316941 2.511280 0.385588 10 1 0 -0.031722 0.986985 1.447081 11 6 0 -1.465528 -0.676137 -0.240207 12 1 0 -1.269581 -1.261559 -1.149339 13 1 0 -1.965974 -1.211055 0.576897 14 6 0 -1.447337 0.697138 -0.280914 15 1 0 -1.944140 1.295399 0.493730 16 1 0 -1.206297 1.219252 -1.216997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723844 3.9070950 2.4486119 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 142.5322635751 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.000202 -0.006996 0.014052 Ang= 1.80 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) = 0.114668915292 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 0.005818470 -0.012341840 -0.011450796 2 6 -0.004252160 0.001150635 0.000162439 3 1 -0.010387388 0.001067029 -0.004020585 4 1 0.000447629 -0.001153578 0.001779094 5 1 -0.000673720 -0.000502792 0.000023517 6 6 0.002175402 0.000508675 -0.002302155 7 6 -0.006749622 -0.011016753 -0.007715563 8 1 0.000571357 -0.000122611 -0.000148946 9 1 0.000873292 -0.001754284 0.002172634 10 1 0.006736424 0.001297698 -0.008179034 11 6 0.007956470 0.009610484 0.007277565 12 1 0.000314384 0.001985189 0.002731768 13 1 0.000649069 0.000794203 0.003982857 14 6 -0.005601041 0.007332729 0.009040485 15 1 0.001021570 0.001258397 0.003909423 16 1 0.001099865 0.001886819 0.002737298 ------------------------------------------------------------------- Cartesian Forces: Max 0.012341840 RMS 0.005125621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019281488 RMS 0.003509089 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01525 0.00201 0.00728 0.01196 0.01286 Eigenvalues --- 0.01738 0.01953 0.02052 0.02101 0.02365 Eigenvalues --- 0.02837 0.03296 0.03530 0.03870 0.04415 Eigenvalues --- 0.04727 0.04787 0.04819 0.05678 0.06013 Eigenvalues --- 0.06188 0.07794 0.11720 0.11932 0.12254 Eigenvalues --- 0.14512 0.16011 0.16586 0.27961 0.28677 Eigenvalues --- 0.34550 0.34615 0.34853 0.35395 0.36003 Eigenvalues --- 0.36118 0.36710 0.37591 0.53319 0.58876 Eigenvalues --- 0.63382 0.72251 Eigenvectors required to have negative eigenvalues: R4 R11 D2 D21 A5 1 -0.39563 -0.38295 -0.27546 0.26804 0.25070 D39 D43 A18 D1 D24 1 -0.24988 0.24082 0.23764 -0.20108 0.19622 RFO step: Lambda0=1.684160980D-03 Lambda=-6.50315862D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968604 RMS(Int)= 0.00183428 Iteration 2 RMS(Cart)= 0.00156719 RMS(Int)= 0.00081280 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00081279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59466 -0.00031 0.00000 0.01413 0.01431 2.60897 R2 2.10638 -0.00766 0.00000 -0.02672 -0.02672 2.07966 R3 2.07092 -0.00003 0.00000 0.00446 0.00446 2.07537 R4 4.00467 0.01928 0.00000 -0.01651 -0.01659 3.98808 R5 2.08336 0.00010 0.00000 -0.00103 -0.00103 2.08232 R6 2.65623 0.00226 0.00000 -0.01260 -0.01241 2.64382 R7 2.59275 0.00085 0.00000 0.01486 0.01488 2.60763 R8 2.08317 0.00019 0.00000 -0.00116 -0.00116 2.08201 R9 2.07168 0.00018 0.00000 0.00310 0.00310 2.07478 R10 2.10305 -0.00715 0.00000 -0.02121 -0.02121 2.08184 R11 4.01188 0.01889 0.00000 -0.02835 -0.02840 3.98348 R12 2.07667 0.00088 0.00000 0.00077 0.00077 2.07744 R13 2.07375 0.00178 0.00000 0.00473 0.00473 2.07847 R14 2.59648 -0.00206 0.00000 0.01431 0.01412 2.61060 R15 2.07423 0.00153 0.00000 0.00396 0.00396 2.07819 R16 2.07608 0.00081 0.00000 0.00109 0.00109 2.07717 A1 2.07990 0.00213 0.00000 0.03578 0.03419 2.11409 A2 2.10566 -0.00006 0.00000 -0.00578 -0.00629 2.09937 A3 1.74252 -0.00065 0.00000 -0.00205 -0.00281 1.73970 A4 2.05138 -0.00292 0.00000 -0.04736 -0.04669 2.00469 A5 1.42485 0.00540 0.00000 0.10519 0.10411 1.52896 A6 1.81797 -0.00177 0.00000 -0.04197 -0.04217 1.77580 A7 2.09445 -0.00061 0.00000 -0.00629 -0.00630 2.08814 A8 2.12969 -0.00013 0.00000 -0.01370 -0.01376 2.11593 A9 2.04645 0.00072 0.00000 0.01739 0.01733 2.06378 A10 2.13090 -0.00025 0.00000 -0.01863 -0.01892 2.11198 A11 2.04778 0.00062 0.00000 0.01779 0.01777 2.06555 A12 2.09302 -0.00040 0.00000 -0.00281 -0.00283 2.09019 A13 2.09297 0.00077 0.00000 0.01091 0.01060 2.10357 A14 2.09539 0.00134 0.00000 0.01059 0.00800 2.10339 A15 1.72961 -0.00085 0.00000 0.00641 0.00593 1.73554 A16 2.05295 -0.00296 0.00000 -0.04237 -0.04174 2.01121 A17 1.81801 -0.00171 0.00000 -0.04641 -0.04629 1.77172 A18 1.42817 0.00545 0.00000 0.10907 0.10876 1.53693 A19 1.51004 0.00209 0.00000 0.08295 0.08321 1.59324 A20 1.53395 0.00231 0.00000 0.02950 0.02989 1.56383 A21 1.93711 -0.00164 0.00000 -0.01256 -0.01289 1.92422 A22 2.02377 0.00013 0.00000 -0.00590 -0.00924 2.01453 A23 2.10084 -0.00006 0.00000 -0.00563 -0.00702 2.09382 A24 2.11214 -0.00090 0.00000 -0.02009 -0.02084 2.09130 A25 1.92056 -0.00092 0.00000 -0.00440 -0.00460 1.91596 A26 1.51089 0.00240 0.00000 0.04547 0.04594 1.55683 A27 1.53690 0.00140 0.00000 0.06673 0.06706 1.60396 A28 2.11514 -0.00097 0.00000 -0.02043 -0.02151 2.09363 A29 2.09803 0.00019 0.00000 -0.00442 -0.00614 2.09189 A30 2.02818 -0.00008 0.00000 -0.00807 -0.01180 2.01638 D1 2.83056 -0.00349 0.00000 -0.08649 -0.08698 2.74358 D2 -0.48567 -0.00358 0.00000 -0.10259 -0.10291 -0.58858 D3 0.01880 -0.00003 0.00000 -0.01773 -0.01779 0.00102 D4 2.98576 -0.00012 0.00000 -0.03383 -0.03372 2.95204 D5 -1.95413 0.00266 0.00000 0.03845 0.03877 -1.91536 D6 1.01283 0.00257 0.00000 0.02235 0.02284 1.03567 D7 1.28261 -0.00118 0.00000 -0.01556 -0.01635 1.26626 D8 -2.97308 -0.00140 0.00000 -0.02990 -0.02936 -3.00244 D9 -0.83405 -0.00171 0.00000 -0.04160 -0.04191 -0.87596 D10 -2.93538 0.00167 0.00000 0.03339 0.03347 -2.90191 D11 -0.90789 0.00146 0.00000 0.01905 0.02046 -0.88743 D12 1.23114 0.00115 0.00000 0.00736 0.00792 1.23905 D13 -0.90362 -0.00015 0.00000 0.00810 0.00713 -0.89649 D14 1.12388 -0.00036 0.00000 -0.00624 -0.00588 1.11799 D15 -3.02028 -0.00067 0.00000 -0.01794 -0.01843 -3.03871 D16 -0.00666 0.00007 0.00000 0.00072 0.00062 -0.00604 D17 -2.98572 0.00038 0.00000 0.02655 0.02659 -2.95912 D18 2.96486 -0.00014 0.00000 -0.01711 -0.01729 2.94756 D19 -0.01420 0.00016 0.00000 0.00872 0.00868 -0.00552 D20 -2.98296 0.00007 0.00000 0.03107 0.03108 -2.95189 D21 0.47265 0.00371 0.00000 0.11469 0.11461 0.58726 D22 -1.02443 -0.00230 0.00000 -0.01687 -0.01728 -1.04171 D23 -0.00801 -0.00015 0.00000 0.00640 0.00657 -0.00144 D24 -2.83558 0.00349 0.00000 0.09002 0.09010 -2.74547 D25 1.95052 -0.00252 0.00000 -0.04154 -0.04178 1.90874 D26 0.92518 0.00107 0.00000 0.00430 0.00478 0.92996 D27 3.05498 0.00082 0.00000 -0.00052 -0.00074 3.05424 D28 -1.19658 0.00046 0.00000 -0.01729 -0.01618 -1.21276 D29 3.09203 0.00093 0.00000 0.00196 0.00230 3.09433 D30 -1.06136 0.00068 0.00000 -0.00286 -0.00321 -1.06457 D31 0.97026 0.00033 0.00000 -0.01963 -0.01866 0.95161 D32 -1.15707 -0.00092 0.00000 -0.01722 -0.01825 -1.17532 D33 0.97273 -0.00117 0.00000 -0.02203 -0.02377 0.94896 D34 3.00435 -0.00153 0.00000 -0.03881 -0.03921 2.96514 D35 -0.05411 0.00039 0.00000 0.02353 0.02338 -0.03073 D36 -1.77174 -0.00157 0.00000 -0.02126 -0.02103 -1.79277 D37 1.68815 0.00162 0.00000 0.10193 0.10152 1.78967 D38 -1.77488 -0.00112 0.00000 -0.06957 -0.06934 -1.84423 D39 2.79067 -0.00308 0.00000 -0.11436 -0.11376 2.67691 D40 -0.03263 0.00011 0.00000 0.00883 0.00880 -0.02383 D41 1.70237 0.00176 0.00000 0.04232 0.04204 1.74441 D42 -0.01526 -0.00020 0.00000 -0.00248 -0.00237 -0.01764 D43 -2.83856 0.00299 0.00000 0.12072 0.12018 -2.71838 Item Value Threshold Converged? Maximum Force 0.019281 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 0.166109 0.001800 NO RMS Displacement 0.039337 0.001200 NO Predicted change in Energy=-2.509404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394561 -0.596930 -0.014987 2 6 0 -0.945210 0.084914 -1.128204 3 1 0 -0.884828 -1.505418 0.339893 4 1 0 -2.437389 -0.494307 0.313815 5 1 0 -1.638656 0.734685 -1.686017 6 6 0 0.417728 0.151619 -1.436899 7 6 0 1.359342 -0.457433 -0.632824 8 1 0 0.741497 0.846604 -2.228117 9 1 0 2.429101 -0.256066 -0.776022 10 1 0 1.124387 -1.398541 -0.110544 11 6 0 -0.363120 0.462964 1.490522 12 1 0 -1.020233 1.334798 1.361527 13 1 0 -0.700081 -0.276792 2.231439 14 6 0 0.978540 0.557410 1.175107 15 1 0 1.707882 -0.094945 1.677001 16 1 0 1.381541 1.498267 0.774352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380609 0.000000 3 H 1.100507 2.165204 0.000000 4 H 1.098241 2.154417 1.852963 0.000000 5 H 2.150610 1.101919 3.112977 2.479460 0.000000 6 C 2.422096 1.399050 2.756703 3.410852 2.151916 7 C 2.825803 2.418781 2.660968 3.913138 3.393870 8 H 3.397717 2.152896 3.843386 4.285415 2.443671 9 H 3.913535 3.409733 3.713256 4.992718 4.284429 10 H 2.645148 2.742172 2.061859 3.699185 3.829775 11 C 2.110404 2.709147 2.338943 2.569747 3.433835 12 H 2.401351 2.786862 3.021406 2.540011 3.167035 13 H 2.373020 3.387938 2.263096 2.596697 4.153369 14 C 2.894898 3.037978 2.902582 3.676480 3.881645 15 H 3.569308 3.865284 3.240283 4.381899 4.816377 16 H 3.566462 3.321304 3.787784 4.332052 3.969643 6 7 8 9 10 6 C 0.000000 7 C 1.379898 0.000000 8 H 1.101752 2.151094 0.000000 9 H 2.156058 1.097925 2.484445 0.000000 10 H 2.159069 1.101665 3.109887 1.857523 0.000000 11 C 3.045727 2.884892 3.898158 3.667523 2.870765 12 H 3.361374 3.584955 4.028347 4.358655 3.773266 13 H 3.858722 3.532401 4.819524 4.340165 3.173624 14 C 2.702175 2.107968 3.423705 2.563742 2.345190 15 H 3.379595 2.363930 4.131629 2.561921 2.288044 16 H 2.762612 2.409439 3.138334 2.564902 3.039846 11 12 13 14 15 11 C 0.000000 12 H 1.099332 0.000000 13 H 1.099881 1.859157 0.000000 14 C 1.381470 2.152714 2.151627 0.000000 15 H 2.152925 3.096175 2.477651 1.099729 0.000000 16 H 2.151417 2.477906 3.099530 1.099193 1.859999 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 0.386026 -1.415672 0.503342 2 6 0 1.257867 -0.692765 -0.286202 3 1 0 0.076039 -1.047453 1.493008 4 1 0 0.275611 -2.498678 0.358288 5 1 0 1.843003 -1.208070 -1.064856 6 6 0 1.254235 0.706255 -0.277803 7 6 0 0.372264 1.410067 0.516486 8 1 0 1.840278 1.235528 -1.046101 9 1 0 0.250688 2.493878 0.389946 10 1 0 0.064888 1.014370 1.497612 11 6 0 -1.450933 -0.692778 -0.242855 12 1 0 -1.321651 -1.256965 -1.177472 13 1 0 -1.978688 -1.226002 0.561438 14 6 0 -1.447849 0.688517 -0.264592 15 1 0 -1.986313 1.251141 0.511884 16 1 0 -1.293525 1.220512 -1.214008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3896813 3.8808103 2.4641041 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 142.3745774009 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000860 -0.005392 -0.004634 Ang= -0.82 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) = 0.111855280635 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000680110 -0.000369805 0.001234391 2 6 0.001497588 0.001755298 -0.001657345 3 1 -0.000909846 -0.001640232 -0.000899693 4 1 -0.000374646 0.000014751 -0.000214921 5 1 -0.000154397 -0.000517909 -0.000430685 6 6 -0.002992204 0.002199572 -0.001074937 7 6 0.000084013 -0.001502313 0.002128919 8 1 -0.000051170 -0.000385222 -0.000409276 9 1 0.000231855 -0.000182486 -0.000497302 10 1 0.001596680 -0.001033275 -0.000986800 11 6 -0.002321600 0.000452196 0.001218923 12 1 -0.000357644 0.000034336 -0.000179324 13 1 -0.000129844 0.000429727 0.001275905 14 6 0.002091224 0.000191828 -0.000540765 15 1 0.000612674 0.000343414 0.001013792 16 1 0.000497209 0.000210118 0.000019117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002992204 RMS 0.001096952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379169 RMS 0.000750203 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 --- -0.01931 0.00208 0.00729 0.01185 0.01299 Eigenvalues --- 0.01738 0.01948 0.02013 0.02066 0.02352 Eigenvalues --- 0.02798 0.03267 0.03501 0.03862 0.04405 Eigenvalues --- 0.04695 0.04761 0.04791 0.05731 0.05978 Eigenvalues --- 0.06261 0.07656 0.11462 0.11875 0.12210 Eigenvalues --- 0.14453 0.15874 0.16114 0.27970 0.28672 Eigenvalues --- 0.34547 0.34614 0.34842 0.35391 0.36001 Eigenvalues --- 0.36116 0.36705 0.37589 0.53099 0.58818 Eigenvalues --- 0.63280 0.72065 Eigenvectors required to have negative eigenvalues: R4 R11 D2 A5 D21 1 -0.39197 -0.36653 -0.29032 0.27123 0.26479 D39 A18 D43 D1 D24 1 -0.24597 0.24507 0.23343 -0.22898 0.21173 RFO step: Lambda0=1.050928919D-04 Lambda=-2.93623844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01336838 RMS(Int)= 0.00015682 Iteration 2 RMS(Cart)= 0.00016146 RMS(Int)= 0.00005756 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60897 0.00196 0.00000 -0.00293 -0.00289 2.60608 R2 2.07966 0.00064 0.00000 0.00199 0.00199 2.08164 R3 2.07537 0.00029 0.00000 0.00073 0.00073 2.07611 R4 3.98808 0.00173 0.00000 0.03480 0.03477 4.02285 R5 2.08232 0.00001 0.00000 0.00031 0.00031 2.08263 R6 2.64382 -0.00130 0.00000 0.00083 0.00089 2.64471 R7 2.60763 0.00317 0.00000 -0.00109 -0.00108 2.60655 R8 2.08201 0.00004 0.00000 0.00070 0.00070 2.08271 R9 2.07478 0.00026 0.00000 0.00152 0.00152 2.07629 R10 2.08184 0.00007 0.00000 -0.00147 -0.00147 2.08037 R11 3.98348 0.00154 0.00000 0.04353 0.04352 4.02701 R12 2.07744 0.00026 0.00000 -0.00013 -0.00013 2.07731 R13 2.07847 0.00061 0.00000 0.00016 0.00016 2.07863 R14 2.61060 0.00338 0.00000 -0.00291 -0.00296 2.60764 R15 2.07819 0.00067 0.00000 0.00066 0.00066 2.07885 R16 2.07717 0.00036 0.00000 0.00010 0.00010 2.07728 A1 2.11409 0.00006 0.00000 0.00645 0.00639 2.12048 A2 2.09937 -0.00029 0.00000 -0.00295 -0.00295 2.09643 A3 1.73970 -0.00026 0.00000 -0.00625 -0.00617 1.73353 A4 2.00469 -0.00020 0.00000 0.00018 0.00018 2.00487 A5 1.52896 0.00142 0.00000 -0.00691 -0.00690 1.52206 A6 1.77580 0.00005 0.00000 0.00434 0.00429 1.78010 A7 2.08814 -0.00005 0.00000 -0.00032 -0.00037 2.08777 A8 2.11593 0.00017 0.00000 0.00443 0.00441 2.12034 A9 2.06378 -0.00007 0.00000 -0.00120 -0.00126 2.06252 A10 2.11198 0.00034 0.00000 0.00942 0.00935 2.12133 A11 2.06555 -0.00021 0.00000 -0.00302 -0.00307 2.06247 A12 2.09019 -0.00007 0.00000 -0.00302 -0.00309 2.08710 A13 2.10357 -0.00028 0.00000 -0.00642 -0.00639 2.09718 A14 2.10339 0.00049 0.00000 0.02283 0.02264 2.12603 A15 1.73554 -0.00062 0.00000 -0.00787 -0.00779 1.72776 A16 2.01121 -0.00057 0.00000 -0.01149 -0.01142 1.99979 A17 1.77172 0.00035 0.00000 0.01624 0.01621 1.78793 A18 1.53693 0.00131 0.00000 -0.02015 -0.01988 1.51705 A19 1.59324 -0.00031 0.00000 -0.01939 -0.01933 1.57392 A20 1.56383 0.00096 0.00000 0.00163 0.00166 1.56550 A21 1.92422 -0.00041 0.00000 -0.00114 -0.00120 1.92302 A22 2.01453 -0.00018 0.00000 -0.00156 -0.00163 2.01290 A23 2.09382 0.00014 0.00000 0.00703 0.00692 2.10074 A24 2.09130 -0.00006 0.00000 0.00229 0.00228 2.09358 A25 1.91596 -0.00013 0.00000 0.00293 0.00289 1.91885 A26 1.55683 0.00062 0.00000 0.00986 0.00988 1.56671 A27 1.60396 -0.00013 0.00000 -0.02343 -0.02338 1.58058 A28 2.09363 0.00010 0.00000 -0.00055 -0.00057 2.09306 A29 2.09189 -0.00003 0.00000 0.00729 0.00722 2.09911 A30 2.01638 -0.00023 0.00000 -0.00265 -0.00262 2.01377 D1 2.74358 -0.00127 0.00000 -0.00433 -0.00434 2.73924 D2 -0.58858 -0.00097 0.00000 0.01348 0.01352 -0.57507 D3 0.00102 0.00004 0.00000 -0.01517 -0.01517 -0.01415 D4 2.95204 0.00035 0.00000 0.00264 0.00269 2.95473 D5 -1.91536 0.00027 0.00000 -0.01505 -0.01508 -1.93044 D6 1.03567 0.00058 0.00000 0.00276 0.00278 1.03844 D7 1.26626 -0.00024 0.00000 -0.00835 -0.00832 1.25794 D8 -3.00244 -0.00040 0.00000 -0.00993 -0.00991 -3.01235 D9 -0.87596 -0.00014 0.00000 -0.00698 -0.00698 -0.88294 D10 -2.90191 0.00006 0.00000 -0.00333 -0.00330 -2.90521 D11 -0.88743 -0.00010 0.00000 -0.00491 -0.00489 -0.89232 D12 1.23905 0.00015 0.00000 -0.00197 -0.00196 1.23709 D13 -0.89649 0.00015 0.00000 -0.00438 -0.00436 -0.90085 D14 1.11799 -0.00001 0.00000 -0.00596 -0.00595 1.11204 D15 -3.03871 0.00025 0.00000 -0.00302 -0.00302 -3.04173 D16 -0.00604 0.00001 0.00000 0.00332 0.00328 -0.00276 D17 -2.95912 -0.00031 0.00000 -0.01669 -0.01676 -2.97589 D18 2.94756 0.00031 0.00000 0.02098 0.02097 2.96853 D19 -0.00552 -0.00001 0.00000 0.00096 0.00093 -0.00459 D20 -2.95189 -0.00043 0.00000 -0.01110 -0.01113 -2.96302 D21 0.58726 0.00074 0.00000 -0.02297 -0.02310 0.56416 D22 -1.04171 -0.00053 0.00000 0.00090 0.00090 -1.04081 D23 -0.00144 -0.00011 0.00000 0.00922 0.00921 0.00778 D24 -2.74547 0.00106 0.00000 -0.00264 -0.00275 -2.74823 D25 1.90874 -0.00022 0.00000 0.02123 0.02125 1.92999 D26 0.92996 0.00005 0.00000 -0.01545 -0.01544 0.91451 D27 3.05424 0.00039 0.00000 -0.01136 -0.01130 3.04295 D28 -1.21276 0.00017 0.00000 -0.01373 -0.01372 -1.22649 D29 3.09433 -0.00036 0.00000 -0.01968 -0.01968 3.07465 D30 -1.06457 -0.00002 0.00000 -0.01559 -0.01553 -1.08010 D31 0.95161 -0.00023 0.00000 -0.01795 -0.01796 0.93364 D32 -1.17532 -0.00065 0.00000 -0.03468 -0.03480 -1.21012 D33 0.94896 -0.00031 0.00000 -0.03059 -0.03065 0.91831 D34 2.96514 -0.00052 0.00000 -0.03295 -0.03308 2.93206 D35 -0.03073 -0.00019 0.00000 0.01164 0.01165 -0.01908 D36 -1.79277 -0.00093 0.00000 -0.00234 -0.00235 -1.79513 D37 1.78967 -0.00046 0.00000 -0.01219 -0.01223 1.77744 D38 -1.84423 0.00041 0.00000 0.03332 0.03337 -1.81086 D39 2.67691 -0.00033 0.00000 0.01933 0.01937 2.69628 D40 -0.02383 0.00014 0.00000 0.00949 0.00949 -0.01434 D41 1.74441 0.00072 0.00000 0.01406 0.01407 1.75848 D42 -0.01764 -0.00002 0.00000 0.00008 0.00007 -0.01757 D43 -2.71838 0.00045 0.00000 -0.00977 -0.00981 -2.72818 Item Value Threshold Converged? Maximum Force 0.003379 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.059615 0.001800 NO RMS Displacement 0.013379 0.001200 NO Predicted change in Energy=-9.546520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401990 -0.598991 -0.019199 2 6 0 -0.947660 0.088325 -1.125112 3 1 0 -0.892789 -1.505729 0.344080 4 1 0 -2.447118 -0.495400 0.303230 5 1 0 -1.642153 0.730723 -1.690430 6 6 0 0.415599 0.156536 -1.434184 7 6 0 1.365952 -0.457521 -0.645319 8 1 0 0.734271 0.846458 -2.232386 9 1 0 2.433385 -0.253890 -0.807569 10 1 0 1.155228 -1.393418 -0.105279 11 6 0 -0.362184 0.468124 1.501283 12 1 0 -1.023780 1.333123 1.351453 13 1 0 -0.707781 -0.265556 2.244383 14 6 0 0.979430 0.553926 1.190093 15 1 0 1.703486 -0.100332 1.697895 16 1 0 1.394044 1.484451 0.777101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379080 0.000000 3 H 1.101559 2.168535 0.000000 4 H 1.098628 2.151574 1.854284 0.000000 5 H 2.149146 1.102080 3.114883 2.475081 0.000000 6 C 2.424177 1.399519 2.763554 3.411565 2.151673 7 C 2.841398 2.425066 2.679470 3.929463 3.398952 8 H 3.398695 2.151677 3.849453 4.283826 2.440185 9 H 3.930741 3.413122 3.735883 5.011138 4.284730 10 H 2.679159 2.767265 2.099741 3.734998 3.853572 11 C 2.128802 2.717532 2.348778 2.590494 3.448813 12 H 2.398915 2.772848 3.015135 2.543257 3.162012 13 H 2.391006 3.396508 2.276709 2.616523 4.165138 14 C 2.909084 3.048054 2.909144 3.691726 3.898893 15 H 3.583442 3.877310 3.247860 4.396439 4.833704 16 H 3.576679 3.324329 3.789233 4.347285 3.984384 6 7 8 9 10 6 C 0.000000 7 C 1.379328 0.000000 8 H 1.102121 2.148991 0.000000 9 H 2.152337 1.098728 2.475451 0.000000 10 H 2.171497 1.100886 3.117504 1.850788 0.000000 11 C 3.052704 2.907090 3.909685 3.696932 2.889450 12 H 3.349021 3.592258 4.021378 4.374011 3.782085 13 H 3.869367 3.561965 4.832964 4.379665 3.203714 14 C 2.713421 2.131000 3.443696 2.599462 2.345429 15 H 3.396256 2.394193 4.157270 2.614131 2.285627 16 H 2.758713 2.407348 3.146323 2.571622 3.019562 11 12 13 14 15 11 C 0.000000 12 H 1.099263 0.000000 13 H 1.099964 1.858212 0.000000 14 C 1.379902 2.155466 2.151687 0.000000 15 H 2.151463 3.100451 2.477934 1.100078 0.000000 16 H 2.154460 2.489709 3.103725 1.099247 1.858804 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 0.379739 -1.424127 0.507647 2 6 0 1.250031 -0.707385 -0.286540 3 1 0 0.064291 -1.053414 1.495825 4 1 0 0.265630 -2.507121 0.362438 5 1 0 1.839396 -1.229435 -1.057704 6 6 0 1.259742 0.692094 -0.282188 7 6 0 0.397628 1.417208 0.513749 8 1 0 1.859890 1.210643 -1.047432 9 1 0 0.304978 2.503831 0.380073 10 1 0 0.062903 1.046326 1.494747 11 6 0 -1.467052 -0.679859 -0.245497 12 1 0 -1.320370 -1.247206 -1.175540 13 1 0 -2.001686 -1.215157 0.552966 14 6 0 -1.453582 0.699895 -0.260616 15 1 0 -1.991559 1.262491 0.516713 16 1 0 -1.282506 1.242081 -1.201420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3635221 3.8506421 2.4432849 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 142.1372615319 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000953 -0.000577 0.004844 Ang= 0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111629528797 A.U. after 12 cycles NFock= 11 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 -0.000391223 -0.001798288 -0.003936434 2 6 -0.002398055 -0.001108781 0.001578051 3 1 -0.000516890 0.000087263 -0.000741927 4 1 0.000057158 -0.000015978 0.000153263 5 1 0.000038452 0.000168009 0.000140391 6 6 0.003353705 -0.001374263 0.000344908 7 6 -0.001141246 -0.001274490 -0.003768978 8 1 0.000023662 0.000147493 0.000169697 9 1 -0.000086937 0.000426863 0.000232335 10 1 -0.000346243 -0.000343107 -0.001028457 11 6 0.003753784 0.002799700 0.003084568 12 1 -0.000026336 -0.000040937 -0.000442738 13 1 -0.000244564 0.000008289 0.000222142 14 6 -0.002390942 0.002593429 0.004752419 15 1 0.000307638 -0.000188382 -0.000509167 16 1 0.000008037 -0.000086819 -0.000250072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752419 RMS 0.001635990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571451 RMS 0.000813908 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04862 0.00293 0.00745 0.01197 0.01369 Eigenvalues --- 0.01773 0.01953 0.02044 0.02348 0.02487 Eigenvalues --- 0.03269 0.03498 0.03587 0.03898 0.04405 Eigenvalues --- 0.04625 0.04765 0.04913 0.05794 0.05973 Eigenvalues --- 0.06415 0.07678 0.11519 0.11926 0.12252 Eigenvalues --- 0.13636 0.14463 0.15906 0.27963 0.28673 Eigenvalues --- 0.34542 0.34614 0.34844 0.35392 0.36002 Eigenvalues --- 0.36116 0.36682 0.37589 0.53236 0.58803 Eigenvalues --- 0.63297 0.72115 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D38 D2 1 0.47744 0.47148 0.25006 0.21861 0.20315 D21 A18 A5 D43 A27 1 -0.19364 -0.18769 -0.18584 -0.18341 -0.15981 RFO step: Lambda0=3.808448390D-04 Lambda=-3.11278918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01537085 RMS(Int)= 0.00032338 Iteration 2 RMS(Cart)= 0.00027872 RMS(Int)= 0.00014639 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60608 -0.00180 0.00000 0.00593 0.00600 2.61208 R2 2.08164 -0.00056 0.00000 0.00055 0.00055 2.08220 R3 2.07611 -0.00001 0.00000 0.00037 0.00037 2.07647 R4 4.02285 0.00457 0.00000 -0.02318 -0.02324 3.99961 R5 2.08263 0.00000 0.00000 -0.00056 -0.00056 2.08207 R6 2.64471 0.00150 0.00000 -0.00408 -0.00398 2.64072 R7 2.60655 -0.00242 0.00000 0.00559 0.00562 2.61217 R8 2.08271 -0.00002 0.00000 -0.00062 -0.00062 2.08209 R9 2.07629 -0.00004 0.00000 0.00009 0.00009 2.07638 R10 2.08037 -0.00015 0.00000 0.00173 0.00173 2.08210 R11 4.02701 0.00427 0.00000 -0.03112 -0.03113 3.99588 R12 2.07731 0.00004 0.00000 0.00060 0.00060 2.07791 R13 2.07863 0.00022 0.00000 0.00088 0.00088 2.07951 R14 2.60764 -0.00176 0.00000 0.00675 0.00665 2.61428 R15 2.07885 0.00008 0.00000 0.00059 0.00059 2.07943 R16 2.07728 0.00002 0.00000 0.00091 0.00091 2.07819 A1 2.12048 -0.00004 0.00000 -0.01129 -0.01177 2.10871 A2 2.09643 -0.00002 0.00000 -0.00098 -0.00101 2.09542 A3 1.73353 -0.00002 0.00000 0.00749 0.00761 1.74114 A4 2.00487 -0.00006 0.00000 0.00114 0.00112 2.00599 A5 1.52206 0.00068 0.00000 0.03476 0.03491 1.55697 A6 1.78010 -0.00033 0.00000 -0.01232 -0.01235 1.76775 A7 2.08777 -0.00001 0.00000 0.00088 0.00087 2.08864 A8 2.12034 -0.00003 0.00000 -0.00764 -0.00771 2.11263 A9 2.06252 0.00002 0.00000 0.00452 0.00450 2.06702 A10 2.12133 -0.00010 0.00000 -0.00827 -0.00838 2.11295 A11 2.06247 0.00005 0.00000 0.00457 0.00459 2.06706 A12 2.08710 0.00002 0.00000 0.00137 0.00136 2.08847 A13 2.09718 -0.00009 0.00000 -0.00194 -0.00197 2.09521 A14 2.12603 -0.00024 0.00000 -0.01877 -0.01956 2.10646 A15 1.72776 0.00013 0.00000 0.01200 0.01216 1.73992 A16 1.99979 0.00020 0.00000 0.00897 0.00913 2.00892 A17 1.78793 -0.00057 0.00000 -0.02402 -0.02406 1.76388 A18 1.51705 0.00082 0.00000 0.04358 0.04399 1.56103 A19 1.57392 0.00009 0.00000 0.01816 0.01822 1.59214 A20 1.56550 0.00010 0.00000 0.00198 0.00204 1.56754 A21 1.92302 -0.00041 0.00000 -0.00300 -0.00312 1.91990 A22 2.01290 -0.00003 0.00000 -0.00247 -0.00257 2.01033 A23 2.10074 0.00006 0.00000 -0.00486 -0.00495 2.09579 A24 2.09358 0.00006 0.00000 0.00040 0.00044 2.09402 A25 1.91885 -0.00019 0.00000 -0.00250 -0.00257 1.91629 A26 1.56671 -0.00011 0.00000 0.00390 0.00392 1.57063 A27 1.58058 -0.00015 0.00000 0.01276 0.01281 1.59339 A28 2.09306 0.00013 0.00000 0.00186 0.00193 2.09499 A29 2.09911 0.00017 0.00000 -0.00367 -0.00376 2.09535 A30 2.01377 -0.00013 0.00000 -0.00413 -0.00420 2.00956 D1 2.73924 -0.00026 0.00000 -0.03179 -0.03173 2.70751 D2 -0.57507 -0.00042 0.00000 -0.04660 -0.04645 -0.62151 D3 -0.01415 0.00010 0.00000 0.00169 0.00165 -0.01250 D4 2.95473 -0.00005 0.00000 -0.01312 -0.01307 2.94166 D5 -1.93044 0.00052 0.00000 0.01200 0.01195 -1.91849 D6 1.03844 0.00037 0.00000 -0.00281 -0.00277 1.03567 D7 1.25794 -0.00017 0.00000 -0.01437 -0.01445 1.24350 D8 -3.01235 -0.00020 0.00000 -0.01692 -0.01697 -3.02932 D9 -0.88294 -0.00018 0.00000 -0.01631 -0.01632 -0.89926 D10 -2.90521 -0.00010 0.00000 -0.01985 -0.01971 -2.92492 D11 -0.89232 -0.00013 0.00000 -0.02240 -0.02224 -0.91456 D12 1.23709 -0.00011 0.00000 -0.02178 -0.02158 1.21551 D13 -0.90085 -0.00003 0.00000 -0.01188 -0.01191 -0.91276 D14 1.11204 -0.00007 0.00000 -0.01443 -0.01443 1.09761 D15 -3.04173 -0.00004 0.00000 -0.01381 -0.01378 -3.05551 D16 -0.00276 0.00002 0.00000 0.00650 0.00645 0.00369 D17 -2.97589 0.00022 0.00000 0.02212 0.02203 -2.95386 D18 2.96853 -0.00013 0.00000 -0.00843 -0.00842 2.96011 D19 -0.00459 0.00007 0.00000 0.00719 0.00716 0.00257 D20 -2.96302 0.00025 0.00000 0.01856 0.01850 -2.94452 D21 0.56416 0.00063 0.00000 0.05271 0.05245 0.61661 D22 -1.04081 -0.00039 0.00000 -0.00331 -0.00333 -1.04414 D23 0.00778 0.00005 0.00000 0.00300 0.00302 0.01079 D24 -2.74823 0.00043 0.00000 0.03716 0.03697 -2.71126 D25 1.92999 -0.00059 0.00000 -0.01887 -0.01882 1.91117 D26 0.91451 0.00020 0.00000 -0.00629 -0.00621 0.90830 D27 3.04295 0.00026 0.00000 -0.00315 -0.00302 3.03993 D28 -1.22649 0.00013 0.00000 -0.00725 -0.00709 -1.23358 D29 3.07465 -0.00004 0.00000 -0.01204 -0.01204 3.06261 D30 -1.08010 0.00001 0.00000 -0.00891 -0.00885 -1.08895 D31 0.93364 -0.00011 0.00000 -0.01301 -0.01292 0.92073 D32 -1.21012 0.00032 0.00000 0.00566 0.00527 -1.20485 D33 0.91831 0.00037 0.00000 0.00879 0.00846 0.92677 D34 2.93206 0.00024 0.00000 0.00469 0.00439 2.93645 D35 -0.01908 0.00013 0.00000 0.01444 0.01442 -0.00466 D36 -1.79513 0.00032 0.00000 0.01029 0.01026 -1.78487 D37 1.77744 -0.00011 0.00000 0.02700 0.02694 1.80438 D38 -1.81086 0.00026 0.00000 -0.00402 -0.00397 -1.81483 D39 2.69628 0.00046 0.00000 -0.00817 -0.00813 2.68815 D40 -0.01434 0.00003 0.00000 0.00854 0.00855 -0.00579 D41 1.75848 0.00002 0.00000 0.01512 0.01512 1.77360 D42 -0.01757 0.00021 0.00000 0.01097 0.01096 -0.00660 D43 -2.72818 -0.00022 0.00000 0.02768 0.02764 -2.70054 Item Value Threshold Converged? Maximum Force 0.004571 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.062476 0.001800 NO RMS Displacement 0.015399 0.001200 NO Predicted change in Energy= 3.402647D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391115 -0.601295 -0.011802 2 6 0 -0.948994 0.080604 -1.129913 3 1 0 -0.887206 -1.521863 0.323918 4 1 0 -2.433010 -0.495792 0.320962 5 1 0 -1.649191 0.719876 -1.691152 6 6 0 0.412182 0.155055 -1.437184 7 6 0 1.358797 -0.454413 -0.635170 8 1 0 0.734252 0.852013 -2.227417 9 1 0 2.425781 -0.235656 -0.780063 10 1 0 1.141548 -1.413544 -0.138340 11 6 0 -0.364431 0.474820 1.494013 12 1 0 -1.014000 1.349403 1.344870 13 1 0 -0.716953 -0.247560 2.245571 14 6 0 0.982260 0.550845 1.186616 15 1 0 1.701811 -0.106312 1.697741 16 1 0 1.404210 1.484647 0.787391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382255 0.000000 3 H 1.101852 2.164565 0.000000 4 H 1.098821 2.153967 1.855354 0.000000 5 H 2.152280 1.101786 3.109103 2.478068 0.000000 6 C 2.419846 1.397411 2.757162 3.407314 2.152390 7 C 2.823504 2.420106 2.665301 3.910715 3.397358 8 H 3.396798 2.152418 3.843660 4.282798 2.446598 9 H 3.910577 3.407569 3.721423 4.988765 4.283518 10 H 2.662732 2.754281 2.083569 3.718963 3.840694 11 C 2.116502 2.717003 2.372585 2.568492 3.443245 12 H 2.405825 2.781839 3.050015 2.542975 3.164996 13 H 2.382300 3.399328 2.312053 2.590481 4.159662 14 C 2.897678 3.052405 2.921519 3.675442 3.903160 15 H 3.568436 3.880378 3.254871 4.375381 4.836982 16 H 3.578226 3.344392 3.808477 4.343265 4.006409 6 7 8 9 10 6 C 0.000000 7 C 1.382302 0.000000 8 H 1.101793 2.152221 0.000000 9 H 2.153844 1.098774 2.477726 0.000000 10 H 2.163209 1.101802 3.108517 1.857009 0.000000 11 C 3.049146 2.892474 3.898515 3.668990 2.915213 12 H 3.346683 3.578334 4.008119 4.342793 3.805282 13 H 3.872948 3.556711 4.829356 4.362498 3.239842 14 C 2.714031 2.114528 3.436253 2.563233 2.374806 15 H 3.399884 2.383549 4.154686 2.584642 2.322486 16 H 2.775008 2.405347 3.152481 2.541646 3.053764 11 12 13 14 15 11 C 0.000000 12 H 1.099581 0.000000 13 H 1.100430 1.857361 0.000000 14 C 1.383420 2.155874 2.155496 0.000000 15 H 2.156056 3.101492 2.484047 1.100389 0.000000 16 H 2.155726 2.485319 3.102606 1.099731 1.857001 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 0.404849 -1.406958 0.508025 2 6 0 1.271105 -0.678306 -0.285257 3 1 0 0.113934 -1.044402 1.507024 4 1 0 0.304432 -2.491309 0.361377 5 1 0 1.867806 -1.192088 -1.055911 6 6 0 1.246153 0.718883 -0.284860 7 6 0 0.357503 1.416147 0.511935 8 1 0 1.822132 1.254084 -1.056712 9 1 0 0.220298 2.496742 0.367737 10 1 0 0.081285 1.038910 1.509614 11 6 0 -1.445446 -0.713383 -0.250224 12 1 0 -1.293538 -1.263826 -1.189912 13 1 0 -1.973330 -1.270246 0.538565 14 6 0 -1.467244 0.669863 -0.252647 15 1 0 -2.017337 1.213397 0.530184 16 1 0 -1.327196 1.221262 -1.193792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3875745 3.8539304 2.4539378 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 142.2113164891 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000551 -0.000587 -0.011475 Ang= -1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111681788503 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515824 -0.000545436 0.001269656 2 6 0.001269005 0.001354814 -0.000478692 3 1 -0.000598390 0.000463420 0.000296868 4 1 -0.000028360 -0.000253991 -0.000166963 5 1 -0.000009208 -0.000116040 -0.000135740 6 6 -0.001471305 0.001059730 -0.000213435 7 6 0.000047164 -0.000264551 0.001474534 8 1 -0.000064714 -0.000185754 -0.000194382 9 1 0.000013628 -0.000437135 -0.000197391 10 1 0.000862109 0.000500536 0.000122508 11 6 -0.001431176 -0.001102060 -0.000716034 12 1 0.000099055 0.000040056 -0.000212761 13 1 0.000257004 0.000265515 0.000397883 14 6 0.000885078 -0.000891892 -0.001571825 15 1 -0.000152890 0.000052330 0.000298815 16 1 -0.000192822 0.000060458 0.000026958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571825 RMS 0.000674931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257844 RMS 0.000352819 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05434 0.00250 0.00748 0.01264 0.01581 Eigenvalues --- 0.01794 0.01965 0.02078 0.02332 0.02431 Eigenvalues --- 0.03257 0.03470 0.03490 0.03866 0.04395 Eigenvalues --- 0.04574 0.04752 0.04933 0.05666 0.05965 Eigenvalues --- 0.06347 0.07647 0.11423 0.11884 0.12226 Eigenvalues --- 0.14336 0.14460 0.15874 0.27964 0.28666 Eigenvalues --- 0.34541 0.34614 0.34840 0.35391 0.36002 Eigenvalues --- 0.36116 0.36685 0.37588 0.53178 0.58798 Eigenvalues --- 0.63267 0.72069 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D2 D21 1 0.47826 0.47446 0.23481 0.21934 -0.21597 D43 A18 A5 D38 D1 1 -0.21190 -0.20971 -0.20799 0.18144 0.15791 RFO step: Lambda0=2.892609611D-05 Lambda=-1.05556040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01117435 RMS(Int)= 0.00009622 Iteration 2 RMS(Cart)= 0.00009415 RMS(Int)= 0.00004107 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61208 0.00118 0.00000 -0.00016 -0.00016 2.61192 R2 2.08220 -0.00057 0.00000 -0.00375 -0.00375 2.07845 R3 2.07647 -0.00005 0.00000 0.00039 0.00039 2.07686 R4 3.99961 -0.00118 0.00000 0.00878 0.00877 4.00838 R5 2.08207 0.00001 0.00000 0.00018 0.00018 2.08226 R6 2.64072 -0.00073 0.00000 -0.00013 -0.00010 2.64063 R7 2.61217 0.00126 0.00000 -0.00064 -0.00059 2.61158 R8 2.08209 0.00000 0.00000 -0.00007 -0.00007 2.08202 R9 2.07638 -0.00005 0.00000 0.00018 0.00018 2.07656 R10 2.08210 -0.00055 0.00000 -0.00239 -0.00239 2.07972 R11 3.99588 -0.00118 0.00000 0.00363 0.00362 3.99950 R12 2.07791 0.00000 0.00000 -0.00014 -0.00014 2.07777 R13 2.07951 0.00002 0.00000 -0.00047 -0.00047 2.07904 R14 2.61428 0.00071 0.00000 -0.00115 -0.00118 2.61310 R15 2.07943 0.00001 0.00000 -0.00055 -0.00055 2.07888 R16 2.07819 -0.00003 0.00000 -0.00003 -0.00003 2.07817 A1 2.10871 0.00031 0.00000 0.01772 0.01761 2.12631 A2 2.09542 -0.00001 0.00000 -0.00343 -0.00337 2.09204 A3 1.74114 -0.00051 0.00000 -0.01780 -0.01776 1.72339 A4 2.00599 -0.00025 0.00000 -0.00968 -0.00970 1.99628 A5 1.55697 0.00006 0.00000 -0.00331 -0.00311 1.55386 A6 1.76775 0.00035 0.00000 0.01137 0.01133 1.77908 A7 2.08864 -0.00007 0.00000 -0.00115 -0.00113 2.08751 A8 2.11263 0.00026 0.00000 0.00375 0.00365 2.11628 A9 2.06702 -0.00014 0.00000 -0.00060 -0.00058 2.06644 A10 2.11295 0.00015 0.00000 0.00084 0.00080 2.11375 A11 2.06706 -0.00012 0.00000 -0.00008 -0.00008 2.06699 A12 2.08847 0.00000 0.00000 0.00038 0.00039 2.08886 A13 2.09521 -0.00003 0.00000 -0.00167 -0.00163 2.09358 A14 2.10646 0.00046 0.00000 0.00897 0.00894 2.11540 A15 1.73992 -0.00057 0.00000 -0.00980 -0.00978 1.73015 A16 2.00892 -0.00038 0.00000 -0.00630 -0.00631 2.00261 A17 1.76388 0.00054 0.00000 0.00812 0.00810 1.77198 A18 1.56103 -0.00005 0.00000 0.00004 0.00009 1.56112 A19 1.59214 -0.00014 0.00000 0.00047 0.00051 1.59265 A20 1.56754 0.00032 0.00000 0.00357 0.00359 1.57113 A21 1.91990 0.00007 0.00000 -0.00106 -0.00113 1.91877 A22 2.01033 0.00011 0.00000 0.00134 0.00134 2.01167 A23 2.09579 -0.00017 0.00000 -0.00330 -0.00333 2.09246 A24 2.09402 -0.00004 0.00000 0.00088 0.00093 2.09494 A25 1.91629 0.00034 0.00000 0.00287 0.00280 1.91908 A26 1.57063 0.00011 0.00000 0.00405 0.00409 1.57471 A27 1.59339 -0.00017 0.00000 -0.00367 -0.00366 1.58973 A28 2.09499 -0.00007 0.00000 0.00043 0.00044 2.09543 A29 2.09535 -0.00020 0.00000 -0.00431 -0.00432 2.09102 A30 2.00956 0.00015 0.00000 0.00270 0.00270 2.01227 D1 2.70751 0.00004 0.00000 0.01187 0.01196 2.71947 D2 -0.62151 0.00031 0.00000 0.02429 0.02439 -0.59712 D3 -0.01250 -0.00005 0.00000 0.00155 0.00157 -0.01093 D4 2.94166 0.00023 0.00000 0.01397 0.01401 2.95567 D5 -1.91849 -0.00013 0.00000 0.00100 0.00093 -1.91755 D6 1.03567 0.00015 0.00000 0.01342 0.01337 1.04904 D7 1.24350 -0.00017 0.00000 -0.02239 -0.02239 1.22111 D8 -3.02932 -0.00006 0.00000 -0.02096 -0.02096 -3.05029 D9 -0.89926 0.00005 0.00000 -0.01871 -0.01868 -0.91793 D10 -2.92492 0.00011 0.00000 -0.00655 -0.00652 -2.93144 D11 -0.91456 0.00023 0.00000 -0.00512 -0.00509 -0.91965 D12 1.21551 0.00034 0.00000 -0.00287 -0.00281 1.21271 D13 -0.91276 -0.00010 0.00000 -0.01626 -0.01624 -0.92900 D14 1.09761 0.00002 0.00000 -0.01483 -0.01482 1.08279 D15 -3.05551 0.00013 0.00000 -0.01259 -0.01253 -3.06804 D16 0.00369 -0.00008 0.00000 -0.00394 -0.00393 -0.00024 D17 -2.95386 -0.00030 0.00000 -0.01098 -0.01099 -2.96485 D18 2.96011 0.00020 0.00000 0.00827 0.00830 2.96841 D19 0.00257 -0.00001 0.00000 0.00122 0.00123 0.00380 D20 -2.94452 -0.00022 0.00000 -0.00654 -0.00657 -2.95109 D21 0.61661 -0.00026 0.00000 -0.00779 -0.00783 0.60878 D22 -1.04414 0.00004 0.00000 -0.00386 -0.00387 -1.04801 D23 0.01079 -0.00001 0.00000 0.00054 0.00054 0.01133 D24 -2.71126 -0.00005 0.00000 -0.00071 -0.00073 -2.71198 D25 1.91117 0.00025 0.00000 0.00322 0.00324 1.91441 D26 0.90830 0.00000 0.00000 -0.00848 -0.00852 0.89979 D27 3.03993 0.00005 0.00000 -0.00564 -0.00564 3.03429 D28 -1.23358 0.00021 0.00000 -0.00288 -0.00289 -1.23646 D29 3.06261 -0.00005 0.00000 -0.01096 -0.01100 3.05161 D30 -1.08895 0.00000 0.00000 -0.00812 -0.00812 -1.09707 D31 0.92073 0.00016 0.00000 -0.00536 -0.00537 0.91536 D32 -1.20485 -0.00040 0.00000 -0.01673 -0.01676 -1.22161 D33 0.92677 -0.00035 0.00000 -0.01389 -0.01388 0.91289 D34 2.93645 -0.00020 0.00000 -0.01112 -0.01113 2.92532 D35 -0.00466 -0.00004 0.00000 0.01613 0.01616 0.01150 D36 -1.78487 -0.00038 0.00000 0.00892 0.00894 -1.77593 D37 1.80438 -0.00013 0.00000 0.01125 0.01124 1.81562 D38 -1.81483 0.00017 0.00000 0.01796 0.01800 -1.79683 D39 2.68815 -0.00016 0.00000 0.01076 0.01077 2.69892 D40 -0.00579 0.00009 0.00000 0.01308 0.01308 0.00729 D41 1.77360 0.00039 0.00000 0.02035 0.02037 1.79397 D42 -0.00660 0.00006 0.00000 0.01314 0.01314 0.00654 D43 -2.70054 0.00030 0.00000 0.01546 0.01545 -2.68509 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.040762 0.001800 NO RMS Displacement 0.011176 0.001200 NO Predicted change in Energy=-3.863392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391893 -0.612041 -0.012482 2 6 0 -0.947782 0.085123 -1.120236 3 1 0 -0.890594 -1.526665 0.336620 4 1 0 -2.437685 -0.516054 0.311501 5 1 0 -1.649927 0.725574 -1.677873 6 6 0 0.412439 0.162628 -1.430725 7 6 0 1.361818 -0.455841 -0.639480 8 1 0 0.731507 0.863616 -2.218555 9 1 0 2.428310 -0.238850 -0.791220 10 1 0 1.153124 -1.415952 -0.143682 11 6 0 -0.365685 0.480167 1.488592 12 1 0 -1.007764 1.357280 1.323300 13 1 0 -0.725081 -0.227947 2.250041 14 6 0 0.981954 0.545829 1.185812 15 1 0 1.695357 -0.114051 1.701400 16 1 0 1.407843 1.478015 0.787029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382169 0.000000 3 H 1.099868 2.173375 0.000000 4 H 1.099027 2.151998 1.848095 0.000000 5 H 2.151586 1.101883 3.115662 2.473826 0.000000 6 C 2.422217 1.397359 2.770399 3.408690 2.152057 7 C 2.828506 2.420334 2.678207 3.917169 3.397736 8 H 3.398992 2.152293 3.856627 4.283509 2.445939 9 H 3.916587 3.407522 3.734383 4.997074 4.283490 10 H 2.672189 2.760560 2.102315 3.729734 3.846684 11 C 2.121142 2.702015 2.372751 2.582864 3.425786 12 H 2.410413 2.755513 3.050312 2.564720 3.133443 13 H 2.389806 3.392105 2.318457 2.602682 4.146450 14 C 2.900296 3.042037 2.919383 3.685912 3.893559 15 H 3.566019 3.871367 3.247344 4.378979 4.828601 16 H 3.584141 3.335682 3.809696 4.357812 3.998983 6 7 8 9 10 6 C 0.000000 7 C 1.381988 0.000000 8 H 1.101756 2.152147 0.000000 9 H 2.152646 1.098870 2.476259 0.000000 10 H 2.167258 1.100538 3.111156 1.852290 0.000000 11 C 3.037881 2.896389 3.885075 3.677083 2.926835 12 H 3.320967 3.571390 3.976620 4.338828 3.809500 13 H 3.872278 3.571612 4.825091 4.381011 3.266331 14 C 2.705079 2.116442 3.428327 2.572221 2.376013 15 H 3.395973 2.389098 4.153419 2.601145 2.322346 16 H 2.763965 2.403506 3.141410 2.545554 3.050598 11 12 13 14 15 11 C 0.000000 12 H 1.099507 0.000000 13 H 1.100179 1.857875 0.000000 14 C 1.382794 2.153215 2.155291 0.000000 15 H 2.155522 3.100748 2.484451 1.100098 0.000000 16 H 2.152508 2.477362 3.098398 1.099718 1.858336 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 0.410447 -1.408033 0.516863 2 6 0 1.262454 -0.676884 -0.289297 3 1 0 0.105967 -1.052398 1.512115 4 1 0 0.322653 -2.494575 0.376937 5 1 0 1.856626 -1.191572 -1.061438 6 6 0 1.237978 0.720260 -0.291034 7 6 0 0.359498 1.420012 0.514267 8 1 0 1.810604 1.253930 -1.066380 9 1 0 0.227411 2.501588 0.371920 10 1 0 0.083355 1.049795 1.513200 11 6 0 -1.439092 -0.715305 -0.256813 12 1 0 -1.273089 -1.253292 -1.201232 13 1 0 -1.976040 -1.282145 0.518282 14 6 0 -1.466220 0.667187 -0.246876 15 1 0 -2.019484 1.201836 0.539423 16 1 0 -1.328398 1.223403 -1.185496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3685925 3.8689231 2.4607721 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 142.2252830434 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000165 -0.000503 -0.000793 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111680844175 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 -0.000377607 0.001295352 0.000326688 2 6 0.000096834 -0.000880976 -0.000346023 3 1 0.000803570 -0.000166660 -0.000434338 4 1 -0.000079991 0.000278277 0.000082551 5 1 0.000006947 0.000019726 0.000078604 6 6 -0.000557272 -0.000009967 -0.000126711 7 6 0.000284196 0.000370484 0.000187991 8 1 0.000002839 0.000021434 0.000008831 9 1 0.000100815 -0.000053373 -0.000022073 10 1 -0.000091484 0.000073819 0.000370526 11 6 -0.000689829 -0.000474915 0.000485946 12 1 -0.000245182 -0.000089463 -0.000146785 13 1 -0.000016148 -0.000088217 -0.000047437 14 6 0.000545324 -0.000155147 -0.000324243 15 1 -0.000003501 -0.000030325 0.000110642 16 1 0.000220489 -0.000110048 -0.000204170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295352 RMS 0.000356978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759059 RMS 0.000220782 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05082 -0.00299 0.00775 0.01295 0.01674 Eigenvalues --- 0.01792 0.01973 0.02173 0.02350 0.02859 Eigenvalues --- 0.03262 0.03459 0.03677 0.03869 0.04415 Eigenvalues --- 0.04638 0.04749 0.05174 0.05951 0.06024 Eigenvalues --- 0.06318 0.07648 0.11610 0.11915 0.12246 Eigenvalues --- 0.14170 0.14452 0.15876 0.28049 0.28753 Eigenvalues --- 0.34544 0.34614 0.34844 0.35393 0.36022 Eigenvalues --- 0.36116 0.36684 0.37589 0.53168 0.58897 Eigenvalues --- 0.63297 0.72087 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D2 D39 1 -0.47589 -0.47487 0.22470 -0.22147 -0.21883 D43 A18 A5 D38 D24 1 0.21621 0.21410 0.20811 -0.16643 0.16021 RFO step: Lambda0=7.450240728D-07 Lambda=-2.99906700D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07758889 RMS(Int)= 0.00337702 Iteration 2 RMS(Cart)= 0.00394975 RMS(Int)= 0.00108063 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00108061 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61192 -0.00040 0.00000 -0.00123 -0.00010 2.61182 R2 2.07845 0.00037 0.00000 0.00135 0.00135 2.07980 R3 2.07686 0.00012 0.00000 -0.00086 -0.00086 2.07600 R4 4.00838 -0.00043 0.00000 -0.02643 -0.02642 3.98195 R5 2.08226 -0.00003 0.00000 -0.00227 -0.00227 2.07998 R6 2.64063 -0.00023 0.00000 0.00172 0.00267 2.64330 R7 2.61158 0.00043 0.00000 0.00605 0.00588 2.61746 R8 2.08202 0.00001 0.00000 -0.00067 -0.00067 2.08134 R9 2.07656 0.00009 0.00000 0.00261 0.00261 2.07918 R10 2.07972 0.00012 0.00000 -0.01107 -0.01107 2.06864 R11 3.99950 -0.00031 0.00000 0.04632 0.04564 4.04513 R12 2.07777 0.00009 0.00000 0.00301 0.00301 2.08078 R13 2.07904 0.00003 0.00000 -0.00188 -0.00188 2.07716 R14 2.61310 0.00072 0.00000 0.00544 0.00457 2.61767 R15 2.07888 0.00007 0.00000 0.00078 0.00078 2.07966 R16 2.07817 0.00007 0.00000 0.00117 0.00117 2.07934 A1 2.12631 -0.00052 0.00000 -0.06224 -0.06298 2.06334 A2 2.09204 0.00004 0.00000 0.02270 0.02306 2.11510 A3 1.72339 0.00076 0.00000 0.02909 0.02740 1.75078 A4 1.99628 0.00040 0.00000 0.02625 0.02641 2.02269 A5 1.55386 -0.00029 0.00000 0.03963 0.04187 1.59573 A6 1.77908 -0.00034 0.00000 -0.04059 -0.03966 1.73942 A7 2.08751 0.00008 0.00000 0.01093 0.01074 2.09825 A8 2.11628 -0.00022 0.00000 -0.02336 -0.02351 2.09277 A9 2.06644 0.00012 0.00000 0.00885 0.00883 2.07527 A10 2.11375 -0.00005 0.00000 -0.00304 -0.00445 2.10931 A11 2.06699 0.00003 0.00000 0.00138 0.00192 2.06890 A12 2.08886 0.00002 0.00000 0.00033 0.00114 2.08999 A13 2.09358 0.00001 0.00000 0.00325 0.00298 2.09656 A14 2.11540 -0.00004 0.00000 0.00864 0.00845 2.12386 A15 1.73015 0.00045 0.00000 0.05404 0.05233 1.78247 A16 2.00261 0.00004 0.00000 -0.02471 -0.02466 1.97795 A17 1.77198 -0.00005 0.00000 0.01473 0.01513 1.78710 A18 1.56112 -0.00048 0.00000 -0.04120 -0.04136 1.51976 A19 1.59265 -0.00023 0.00000 0.00707 0.00734 1.59999 A20 1.57113 0.00022 0.00000 0.01245 0.01510 1.58623 A21 1.91877 -0.00020 0.00000 -0.02786 -0.03164 1.88714 A22 2.01167 -0.00005 0.00000 0.00090 0.00063 2.01230 A23 2.09246 0.00022 0.00000 -0.01368 -0.01345 2.07901 A24 2.09494 -0.00007 0.00000 0.01724 0.01759 2.11254 A25 1.91908 -0.00014 0.00000 0.00888 0.00416 1.92325 A26 1.57471 0.00004 0.00000 0.06139 0.06224 1.63696 A27 1.58973 -0.00002 0.00000 -0.06066 -0.05793 1.53180 A28 2.09543 -0.00005 0.00000 -0.00675 -0.00654 2.08889 A29 2.09102 0.00017 0.00000 -0.00047 -0.00126 2.08976 A30 2.01227 -0.00006 0.00000 0.00324 0.00415 2.01641 D1 2.71947 -0.00007 0.00000 -0.00008 0.00126 2.72074 D2 -0.59712 -0.00020 0.00000 -0.02309 -0.02230 -0.61942 D3 -0.01093 0.00006 0.00000 0.03160 0.03152 0.02059 D4 2.95567 -0.00007 0.00000 0.00859 0.00795 2.96362 D5 -1.91755 -0.00005 0.00000 0.05317 0.05264 -1.86491 D6 1.04904 -0.00017 0.00000 0.03016 0.02907 1.07812 D7 1.22111 0.00025 0.00000 -0.15241 -0.15308 1.06803 D8 -3.05029 0.00020 0.00000 -0.15114 -0.15181 3.08109 D9 -0.91793 0.00017 0.00000 -0.13341 -0.13380 -1.05173 D10 -2.93144 -0.00026 0.00000 -0.20657 -0.20620 -3.13763 D11 -0.91965 -0.00031 0.00000 -0.20530 -0.20493 -1.12458 D12 1.21271 -0.00035 0.00000 -0.18756 -0.18692 1.02579 D13 -0.92900 0.00005 0.00000 -0.17394 -0.17405 -1.10305 D14 1.08279 0.00000 0.00000 -0.17267 -0.17279 0.91000 D15 -3.06804 -0.00003 0.00000 -0.15493 -0.15477 3.06037 D16 -0.00024 0.00001 0.00000 -0.00816 -0.00729 -0.00753 D17 -2.96485 0.00005 0.00000 0.00038 0.00133 -2.96352 D18 2.96841 -0.00012 0.00000 -0.03065 -0.03031 2.93810 D19 0.00380 -0.00008 0.00000 -0.02211 -0.02169 -0.01789 D20 -2.95109 -0.00005 0.00000 0.00486 0.00515 -2.94595 D21 0.60878 -0.00010 0.00000 0.04633 0.04644 0.65522 D22 -1.04801 0.00020 0.00000 0.05986 0.06103 -0.98698 D23 0.01133 -0.00009 0.00000 -0.00368 -0.00351 0.00782 D24 -2.71198 -0.00014 0.00000 0.03778 0.03779 -2.67420 D25 1.91441 0.00016 0.00000 0.05131 0.05237 1.96679 D26 0.89979 -0.00006 0.00000 -0.14316 -0.14510 0.75469 D27 3.03429 -0.00013 0.00000 -0.12191 -0.12261 2.91167 D28 -1.23646 -0.00019 0.00000 -0.11808 -0.12009 -1.35656 D29 3.05161 0.00010 0.00000 -0.11598 -0.11621 2.93540 D30 -1.09707 0.00003 0.00000 -0.09473 -0.09373 -1.19080 D31 0.91536 -0.00003 0.00000 -0.09090 -0.09120 0.82416 D32 -1.22161 0.00003 0.00000 -0.14913 -0.14958 -1.37119 D33 0.91289 -0.00005 0.00000 -0.12788 -0.12709 0.78579 D34 2.92532 -0.00010 0.00000 -0.12405 -0.12457 2.80075 D35 0.01150 -0.00025 0.00000 0.15112 0.14930 0.16080 D36 -1.77593 -0.00017 0.00000 0.07125 0.07093 -1.70500 D37 1.81562 -0.00029 0.00000 0.08045 0.07895 1.89457 D38 -1.79683 0.00007 0.00000 0.16814 0.16759 -1.62924 D39 2.69892 0.00014 0.00000 0.08827 0.08922 2.78814 D40 0.00729 0.00003 0.00000 0.09747 0.09724 0.10453 D41 1.79397 -0.00015 0.00000 0.15667 0.15528 1.94925 D42 0.00654 -0.00007 0.00000 0.07680 0.07691 0.08345 D43 -2.68509 -0.00019 0.00000 0.08600 0.08493 -2.60016 Item Value Threshold Converged? Maximum Force 0.000759 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.242971 0.001800 NO RMS Displacement 0.077766 0.001200 NO Predicted change in Energy=-9.984358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353140 -0.620122 0.004656 2 6 0 -0.969626 0.072357 -1.128320 3 1 0 -0.782416 -1.518946 0.283353 4 1 0 -2.384860 -0.571787 0.378923 5 1 0 -1.695330 0.702674 -1.664558 6 6 0 0.385397 0.167948 -1.461997 7 6 0 1.356101 -0.416505 -0.665344 8 1 0 0.681933 0.860802 -2.265178 9 1 0 2.418857 -0.183778 -0.829489 10 1 0 1.194317 -1.383029 -0.177514 11 6 0 -0.384692 0.519422 1.489131 12 1 0 -0.956559 1.420014 1.216504 13 1 0 -0.831835 -0.099372 2.279930 14 6 0 0.977319 0.484453 1.239106 15 1 0 1.613467 -0.228741 1.784810 16 1 0 1.487009 1.385438 0.866030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382115 0.000000 3 H 1.100583 2.135442 0.000000 4 H 1.098572 2.165546 1.863886 0.000000 5 H 2.157119 1.100681 3.092470 2.505099 0.000000 6 C 2.407205 1.398774 2.693631 3.407422 2.157867 7 C 2.798275 2.421227 2.586244 3.887081 3.400327 8 H 3.389219 2.154470 3.781868 4.295207 2.457057 9 H 3.887693 3.411265 3.642697 4.968552 4.290650 10 H 2.665473 2.775758 2.034292 3.711906 3.861544 11 C 2.107159 2.719019 2.401464 2.534556 3.420104 12 H 2.405827 2.704542 3.088460 2.590146 3.059555 13 H 2.391613 3.415354 2.450297 2.499778 4.116782 14 C 2.859194 3.092754 2.832621 3.627645 3.952460 15 H 3.481793 3.905042 3.107935 4.252154 4.869683 16 H 3.581994 3.425883 3.731656 4.365705 4.122782 6 7 8 9 10 6 C 0.000000 7 C 1.385101 0.000000 8 H 1.101399 2.155338 0.000000 9 H 2.158410 1.100253 2.483798 0.000000 10 H 2.170202 1.094678 3.107355 1.833786 0.000000 11 C 3.070135 2.923711 3.917788 3.705453 2.981660 12 H 3.246981 3.501793 3.888378 4.260478 3.798237 13 H 3.944000 3.682701 4.885841 4.499180 3.433963 14 C 2.783254 2.140592 3.536792 2.608381 2.354016 15 H 3.493891 2.470779 4.296191 2.735916 2.314905 16 H 2.848779 2.368384 3.275340 2.491097 2.973056 11 12 13 14 15 11 C 0.000000 12 H 1.101101 0.000000 13 H 1.099185 1.858753 0.000000 14 C 1.385211 2.148411 2.167304 0.000000 15 H 2.154022 3.105865 2.498276 1.100510 0.000000 16 H 2.154415 2.468817 3.095290 1.100339 1.861645 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 0.263602 -1.393850 0.545489 2 6 0 1.215669 -0.800891 -0.262107 3 1 0 0.038569 -0.924715 1.515311 4 1 0 0.040575 -2.466775 0.468354 5 1 0 1.754374 -1.398018 -1.013595 6 6 0 1.330943 0.592699 -0.296558 7 6 0 0.495048 1.393643 0.463884 8 1 0 1.972895 1.048727 -1.066633 9 1 0 0.467029 2.480379 0.294248 10 1 0 0.181895 1.104060 1.472050 11 6 0 -1.495955 -0.604930 -0.304031 12 1 0 -1.276953 -1.076035 -1.274866 13 1 0 -2.114634 -1.203418 0.379530 14 6 0 -1.444557 0.775233 -0.197655 15 1 0 -1.967421 1.277905 0.630026 16 1 0 -1.284829 1.386465 -1.098559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4420094 3.7825833 2.4354585 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 142.0877783719 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999043 0.006137 0.002843 0.043210 Ang= 5.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113052211907 A.U. after 13 cycles NFock= 12 Conv=0.89D-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 -0.001558008 -0.001846890 0.001210316 2 6 0.002431620 0.003520516 0.000149356 3 1 -0.001789519 -0.001072114 0.004647854 4 1 0.000204587 -0.000303178 -0.001185756 5 1 -0.000076284 -0.000477335 -0.000759218 6 6 0.001257617 0.000897884 0.003892388 7 6 0.001776439 0.001268891 -0.003287308 8 1 0.000147353 0.000046768 0.000104529 9 1 -0.000908100 0.001768263 0.000114627 10 1 -0.001910844 -0.003446033 0.002185098 11 6 0.001648418 -0.000372211 -0.005424812 12 1 -0.000160662 0.000034386 0.001696433 13 1 0.000619511 -0.001404314 -0.000876437 14 6 -0.001818318 0.002004048 -0.000457319 15 1 -0.000031317 -0.000091135 -0.002068898 16 1 0.000167506 -0.000527545 0.000059145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005424812 RMS 0.001835939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004298774 RMS 0.001315271 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 --- -0.05070 0.00078 0.00820 0.01315 0.01674 Eigenvalues --- 0.01820 0.01980 0.02211 0.02351 0.03026 Eigenvalues --- 0.03305 0.03493 0.03704 0.03909 0.04437 Eigenvalues --- 0.04640 0.04755 0.05174 0.05957 0.06046 Eigenvalues --- 0.06404 0.07639 0.11726 0.11853 0.12223 Eigenvalues --- 0.14228 0.14430 0.15863 0.28047 0.28828 Eigenvalues --- 0.34544 0.34614 0.34841 0.35397 0.36021 Eigenvalues --- 0.36117 0.36686 0.37589 0.53173 0.58888 Eigenvalues --- 0.63372 0.71991 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D43 D2 1 0.47563 0.47443 -0.22589 -0.21893 0.21727 D39 A5 A18 D24 D38 1 0.21661 -0.21621 -0.21027 -0.16260 0.16076 RFO step: Lambda0=7.716656303D-06 Lambda=-2.22454930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03835547 RMS(Int)= 0.00091251 Iteration 2 RMS(Cart)= 0.00089581 RMS(Int)= 0.00045992 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00045992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61182 0.00295 0.00000 0.00084 0.00116 2.61298 R2 2.07980 0.00112 0.00000 0.00024 0.00024 2.08004 R3 2.07600 -0.00061 0.00000 0.00031 0.00031 2.07631 R4 3.98195 -0.00255 0.00000 0.01658 0.01675 3.99870 R5 2.07998 0.00015 0.00000 0.00174 0.00174 2.08173 R6 2.64330 0.00025 0.00000 -0.00354 -0.00324 2.64006 R7 2.61746 -0.00290 0.00000 -0.00455 -0.00456 2.61291 R8 2.08134 -0.00001 0.00000 0.00098 0.00098 2.08232 R9 2.07918 -0.00052 0.00000 -0.00234 -0.00234 2.07683 R10 2.06864 0.00430 0.00000 0.01480 0.01480 2.08344 R11 4.04513 -0.00288 0.00000 -0.04141 -0.04179 4.00334 R12 2.08078 -0.00031 0.00000 -0.00198 -0.00198 2.07879 R13 2.07716 -0.00009 0.00000 0.00175 0.00175 2.07891 R14 2.61767 -0.00167 0.00000 -0.00206 -0.00235 2.61531 R15 2.07966 -0.00098 0.00000 -0.00102 -0.00102 2.07864 R16 2.07934 -0.00037 0.00000 -0.00064 -0.00064 2.07870 A1 2.06334 0.00234 0.00000 0.05518 0.05409 2.11743 A2 2.11510 0.00015 0.00000 -0.01710 -0.01661 2.09849 A3 1.75078 -0.00424 0.00000 -0.03889 -0.03873 1.71205 A4 2.02269 -0.00161 0.00000 -0.02640 -0.02607 1.99662 A5 1.59573 -0.00033 0.00000 -0.03633 -0.03431 1.56142 A6 1.73942 0.00263 0.00000 0.04892 0.04865 1.78807 A7 2.09825 -0.00042 0.00000 -0.00903 -0.00910 2.08915 A8 2.09277 0.00133 0.00000 0.01887 0.01870 2.11147 A9 2.07527 -0.00080 0.00000 -0.00759 -0.00744 2.06783 A10 2.10931 0.00138 0.00000 0.00823 0.00773 2.11704 A11 2.06890 -0.00050 0.00000 -0.00335 -0.00317 2.06573 A12 2.08999 -0.00077 0.00000 -0.00344 -0.00311 2.08688 A13 2.09656 0.00010 0.00000 -0.00499 -0.00576 2.09080 A14 2.12386 -0.00015 0.00000 -0.01259 -0.01257 2.11129 A15 1.78247 -0.00270 0.00000 -0.03814 -0.03826 1.74422 A16 1.97795 0.00074 0.00000 0.02905 0.02938 2.00733 A17 1.78710 0.00020 0.00000 -0.02260 -0.02317 1.76393 A18 1.51976 0.00118 0.00000 0.04034 0.04010 1.55986 A19 1.59999 0.00075 0.00000 0.00368 0.00321 1.60320 A20 1.58623 -0.00218 0.00000 -0.01937 -0.01888 1.56735 A21 1.88714 0.00182 0.00000 0.02774 0.02760 1.91474 A22 2.01230 0.00016 0.00000 0.00207 0.00204 2.01434 A23 2.07901 -0.00087 0.00000 0.00495 0.00462 2.08363 A24 2.11254 0.00052 0.00000 -0.01245 -0.01219 2.10035 A25 1.92325 0.00067 0.00000 -0.00486 -0.00565 1.91759 A26 1.63696 -0.00113 0.00000 -0.03651 -0.03656 1.60039 A27 1.53180 -0.00047 0.00000 0.02219 0.02278 1.55458 A28 2.08889 0.00061 0.00000 0.00513 0.00515 2.09404 A29 2.08976 0.00006 0.00000 0.00955 0.00921 2.09897 A30 2.01641 -0.00032 0.00000 -0.00650 -0.00635 2.01006 D1 2.72074 0.00127 0.00000 0.01256 0.01347 2.73421 D2 -0.61942 0.00183 0.00000 0.02473 0.02566 -0.59377 D3 0.02059 -0.00057 0.00000 -0.01116 -0.01097 0.00962 D4 2.96362 -0.00001 0.00000 0.00101 0.00121 2.96483 D5 -1.86491 -0.00091 0.00000 -0.03772 -0.03776 -1.90267 D6 1.07812 -0.00035 0.00000 -0.02555 -0.02558 1.05254 D7 1.06803 0.00028 0.00000 0.05785 0.05734 1.12537 D8 3.08109 0.00037 0.00000 0.05926 0.05875 3.13984 D9 -1.05173 0.00049 0.00000 0.04453 0.04409 -1.00764 D10 -3.13763 0.00205 0.00000 0.10129 0.10184 -3.03579 D11 -1.12458 0.00215 0.00000 0.10270 0.10326 -1.02132 D12 1.02579 0.00226 0.00000 0.08797 0.08860 1.11439 D13 -1.10305 0.00064 0.00000 0.07250 0.07257 -1.03049 D14 0.91000 0.00074 0.00000 0.07392 0.07398 0.98398 D15 3.06037 0.00085 0.00000 0.05918 0.05932 3.11969 D16 -0.00753 0.00043 0.00000 0.02617 0.02686 0.01932 D17 -2.96352 -0.00015 0.00000 0.01773 0.01812 -2.94541 D18 2.93810 0.00102 0.00000 0.03797 0.03866 2.97675 D19 -0.01789 0.00044 0.00000 0.02953 0.02992 0.01203 D20 -2.94595 0.00064 0.00000 0.00392 0.00362 -2.94233 D21 0.65522 -0.00132 0.00000 -0.03280 -0.03280 0.62242 D22 -0.98698 -0.00099 0.00000 -0.05389 -0.05371 -1.04069 D23 0.00782 0.00126 0.00000 0.01249 0.01247 0.02029 D24 -2.67420 -0.00070 0.00000 -0.02423 -0.02395 -2.69814 D25 1.96679 -0.00037 0.00000 -0.04532 -0.04485 1.92193 D26 0.75469 0.00016 0.00000 0.05535 0.05418 0.80887 D27 2.91167 0.00051 0.00000 0.04176 0.04111 2.95278 D28 -1.35656 0.00017 0.00000 0.03689 0.03594 -1.32061 D29 2.93540 -0.00078 0.00000 0.02448 0.02455 2.95995 D30 -1.19080 -0.00043 0.00000 0.01090 0.01148 -1.17932 D31 0.82416 -0.00077 0.00000 0.00603 0.00631 0.83047 D32 -1.37119 0.00025 0.00000 0.06213 0.06181 -1.30938 D33 0.78579 0.00059 0.00000 0.04854 0.04873 0.83453 D34 2.80075 0.00026 0.00000 0.04367 0.04357 2.84432 D35 0.16080 0.00112 0.00000 -0.04318 -0.04381 0.11699 D36 -1.70500 0.00175 0.00000 0.00410 0.00387 -1.70113 D37 1.89457 0.00099 0.00000 -0.01427 -0.01470 1.87987 D38 -1.62924 -0.00058 0.00000 -0.06785 -0.06815 -1.69739 D39 2.78814 0.00005 0.00000 -0.02056 -0.02047 2.76768 D40 0.10453 -0.00071 0.00000 -0.03893 -0.03904 0.06549 D41 1.94925 -0.00013 0.00000 -0.05427 -0.05459 1.89467 D42 0.08345 0.00050 0.00000 -0.00698 -0.00690 0.07655 D43 -2.60016 -0.00026 0.00000 -0.02535 -0.02548 -2.62564 Item Value Threshold Converged? Maximum Force 0.004299 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.120750 0.001800 NO RMS Displacement 0.038392 0.001200 NO Predicted change in Energy=-1.230865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380749 -0.630760 0.000078 2 6 0 -0.960585 0.071192 -1.114673 3 1 0 -0.846314 -1.528792 0.345741 4 1 0 -2.426915 -0.569953 0.330320 5 1 0 -1.677689 0.699875 -1.666077 6 6 0 0.396648 0.176700 -1.428624 7 6 0 1.363321 -0.433974 -0.651157 8 1 0 0.699219 0.893875 -2.208581 9 1 0 2.423185 -0.186107 -0.803080 10 1 0 1.176522 -1.412315 -0.178414 11 6 0 -0.371758 0.510654 1.468632 12 1 0 -0.966164 1.405714 1.232707 13 1 0 -0.787337 -0.138705 2.253405 14 6 0 0.987401 0.509950 1.207777 15 1 0 1.648024 -0.193501 1.735663 16 1 0 1.479133 1.416976 0.826324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382731 0.000000 3 H 1.100711 2.169289 0.000000 4 H 1.098735 2.156199 1.848758 0.000000 5 H 2.152867 1.101602 3.115374 2.481814 0.000000 6 C 2.419158 1.397061 2.757178 3.409382 2.152434 7 C 2.827146 2.422928 2.659872 3.917611 3.400503 8 H 3.395432 2.151370 3.844808 4.285035 2.445739 9 H 3.913144 3.407814 3.716480 4.995539 4.283328 10 H 2.679985 2.764887 2.092886 3.735390 3.849806 11 C 2.116020 2.685761 2.376011 2.585950 3.401127 12 H 2.416295 2.700217 3.067963 2.617509 3.067153 13 H 2.381541 3.379056 2.361144 2.563678 4.105884 14 C 2.892731 3.062831 2.874385 3.686960 3.924005 15 H 3.518084 3.872896 3.152238 4.326873 4.840488 16 H 3.613147 3.395707 3.783677 4.410341 4.085563 6 7 8 9 10 6 C 0.000000 7 C 1.382691 0.000000 8 H 1.101917 2.151694 0.000000 9 H 2.151694 1.099014 2.472621 0.000000 10 H 2.167071 1.102511 3.109326 1.856869 0.000000 11 C 3.015969 2.897641 3.849123 3.668496 2.967784 12 H 3.232710 3.515664 3.857193 4.262161 3.810991 13 H 3.880546 3.626153 4.815120 4.433035 3.375287 14 C 2.722252 2.118476 3.449920 2.567005 2.377476 15 H 3.422821 2.415738 4.199962 2.654458 2.317652 16 H 2.791925 2.371155 3.176877 2.473069 3.017608 11 12 13 14 15 11 C 0.000000 12 H 1.100051 0.000000 13 H 1.100110 1.859847 0.000000 14 C 1.383965 2.149287 2.159580 0.000000 15 H 2.155611 3.105549 2.490389 1.099968 0.000000 16 H 2.158651 2.478861 3.097351 1.100001 1.857164 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 0.472953 -1.377157 0.535029 2 6 0 1.298751 -0.619622 -0.274997 3 1 0 0.138920 -1.007780 1.516634 4 1 0 0.443811 -2.470231 0.427511 5 1 0 1.921610 -1.116087 -1.035981 6 6 0 1.198828 0.773611 -0.301407 7 6 0 0.289166 1.443734 0.495641 8 1 0 1.738224 1.322162 -1.090309 9 1 0 0.096530 2.512164 0.324821 10 1 0 0.049724 1.083193 1.509647 11 6 0 -1.381679 -0.787483 -0.295734 12 1 0 -1.134251 -1.246203 -1.264479 13 1 0 -1.904761 -1.442348 0.416852 14 6 0 -1.515497 0.587316 -0.209825 15 1 0 -2.088364 1.033221 0.616565 16 1 0 -1.436571 1.209517 -1.113506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731155 3.8699188 2.4632956 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 142.2492503942 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997572 -0.005787 -0.002099 -0.069366 Ang= -7.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111928879809 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 0.000449286 0.000286582 0.000598811 2 6 0.000703299 -0.000150234 0.000131678 3 1 0.000183926 -0.000053776 -0.000051586 4 1 0.000020227 0.000777993 0.000019883 5 1 -0.000109052 -0.000199688 -0.000171140 6 6 -0.000290224 0.000314293 -0.000438238 7 6 -0.000423457 -0.000905277 0.001026788 8 1 -0.000018356 -0.000048882 -0.000066673 9 1 0.000057908 -0.000618673 -0.000031069 10 1 0.000475080 0.001335650 0.000005810 11 6 -0.000247697 0.000077483 -0.000110160 12 1 -0.000417322 -0.000059973 0.000864918 13 1 0.000185834 -0.000417341 -0.000494730 14 6 -0.000002499 -0.000717793 -0.001866391 15 1 -0.000065291 0.000080000 0.000143516 16 1 -0.000501662 0.000299635 0.000438582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001866391 RMS 0.000515555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001263225 RMS 0.000331065 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 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05058 -0.00056 0.00859 0.01336 0.01673 Eigenvalues --- 0.01822 0.01996 0.02341 0.02357 0.03061 Eigenvalues --- 0.03271 0.03674 0.03769 0.03933 0.04520 Eigenvalues --- 0.04696 0.04749 0.05177 0.05979 0.06105 Eigenvalues --- 0.06410 0.07661 0.11897 0.12015 0.12261 Eigenvalues --- 0.14233 0.14451 0.15878 0.28057 0.28945 Eigenvalues --- 0.34544 0.34616 0.34844 0.35399 0.36023 Eigenvalues --- 0.36121 0.36686 0.37590 0.53166 0.58907 Eigenvalues --- 0.63382 0.72039 Eigenvectors required to have negative eigenvalues: R11 R4 D21 D2 A18 1 -0.47806 -0.47178 0.22429 -0.21979 0.21969 D43 D39 A5 D38 D24 1 0.21853 -0.21695 0.20626 -0.16557 0.15984 RFO step: Lambda0=1.031320746D-05 Lambda=-1.54148944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10751536 RMS(Int)= 0.00944294 Iteration 2 RMS(Cart)= 0.01030664 RMS(Int)= 0.00208984 Iteration 3 RMS(Cart)= 0.00009882 RMS(Int)= 0.00208797 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00208797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 -0.00008 0.00000 -0.00592 -0.00552 2.60746 R2 2.08004 0.00012 0.00000 -0.00022 -0.00022 2.07982 R3 2.07631 0.00003 0.00000 0.00070 0.00070 2.07701 R4 3.99870 -0.00105 0.00000 0.01140 0.01081 4.00951 R5 2.08173 0.00004 0.00000 0.00124 0.00124 2.08297 R6 2.64006 -0.00041 0.00000 0.00289 0.00386 2.64392 R7 2.61291 0.00031 0.00000 -0.00452 -0.00391 2.60899 R8 2.08232 0.00001 0.00000 -0.00048 -0.00048 2.08184 R9 2.07683 -0.00008 0.00000 -0.00005 -0.00005 2.07678 R10 2.08344 -0.00126 0.00000 -0.01762 -0.01762 2.06583 R11 4.00334 -0.00049 0.00000 0.02274 0.02267 4.02601 R12 2.07879 -0.00001 0.00000 -0.00192 -0.00192 2.07688 R13 2.07891 -0.00018 0.00000 0.00079 0.00079 2.07970 R14 2.61531 -0.00019 0.00000 -0.00648 -0.00744 2.60787 R15 2.07864 -0.00002 0.00000 0.00112 0.00112 2.07976 R16 2.07870 -0.00013 0.00000 -0.00248 -0.00248 2.07623 A1 2.11743 -0.00029 0.00000 -0.01197 -0.01141 2.10602 A2 2.09849 -0.00003 0.00000 -0.00925 -0.00823 2.09026 A3 1.71205 0.00080 0.00000 0.05789 0.05365 1.76570 A4 1.99662 0.00031 0.00000 0.02436 0.02341 2.02002 A5 1.56142 -0.00026 0.00000 -0.01958 -0.01950 1.54192 A6 1.78807 -0.00058 0.00000 -0.04983 -0.04627 1.74180 A7 2.08915 0.00004 0.00000 -0.00166 -0.00141 2.08774 A8 2.11147 -0.00012 0.00000 0.00777 0.00714 2.11861 A9 2.06783 0.00010 0.00000 -0.00237 -0.00247 2.06536 A10 2.11704 -0.00036 0.00000 -0.00558 -0.00601 2.11103 A11 2.06573 0.00015 0.00000 0.00073 0.00067 2.06640 A12 2.08688 0.00021 0.00000 0.00458 0.00480 2.09168 A13 2.09080 -0.00009 0.00000 0.00398 0.00437 2.09517 A14 2.11129 0.00034 0.00000 0.02365 0.02306 2.13436 A15 1.74422 0.00031 0.00000 -0.02182 -0.02528 1.71894 A16 2.00733 -0.00023 0.00000 -0.01753 -0.01733 1.99000 A17 1.76393 0.00034 0.00000 0.03483 0.03785 1.80178 A18 1.55986 -0.00073 0.00000 -0.03753 -0.03721 1.52265 A19 1.60320 0.00033 0.00000 -0.03030 -0.02581 1.57739 A20 1.56735 0.00003 0.00000 0.00446 0.00819 1.57554 A21 1.91474 -0.00055 0.00000 -0.00445 -0.01390 1.90084 A22 2.01434 -0.00018 0.00000 -0.01297 -0.01350 2.00084 A23 2.08363 0.00027 0.00000 0.03729 0.03810 2.12173 A24 2.10035 -0.00001 0.00000 -0.01282 -0.01261 2.08773 A25 1.91759 0.00040 0.00000 0.02272 0.01341 1.93100 A26 1.60039 -0.00038 0.00000 -0.06847 -0.06440 1.53599 A27 1.55458 0.00046 0.00000 0.07573 0.07948 1.63406 A28 2.09404 -0.00009 0.00000 -0.00401 -0.00384 2.09019 A29 2.09897 -0.00030 0.00000 -0.01999 -0.02079 2.07818 A30 2.01006 0.00021 0.00000 0.01232 0.01334 2.02339 D1 2.73421 -0.00016 0.00000 -0.04589 -0.04497 2.68923 D2 -0.59377 -0.00005 0.00000 -0.02269 -0.02349 -0.61726 D3 0.00962 -0.00022 0.00000 -0.06036 -0.06101 -0.05138 D4 2.96483 -0.00010 0.00000 -0.03717 -0.03952 2.92531 D5 -1.90267 -0.00003 0.00000 -0.03541 -0.03754 -1.94021 D6 1.05254 0.00008 0.00000 -0.01222 -0.01606 1.03648 D7 1.12537 0.00051 0.00000 0.23126 0.23122 1.35659 D8 3.13984 0.00033 0.00000 0.21809 0.21764 -2.92571 D9 -1.00764 0.00021 0.00000 0.20507 0.20432 -0.80332 D10 -3.03579 0.00023 0.00000 0.22041 0.22029 -2.81550 D11 -1.02132 0.00005 0.00000 0.20723 0.20671 -0.81461 D12 1.11439 -0.00006 0.00000 0.19421 0.19339 1.30778 D13 -1.03049 0.00044 0.00000 0.23618 0.23681 -0.79367 D14 0.98398 0.00026 0.00000 0.22301 0.22323 1.20722 D15 3.11969 0.00014 0.00000 0.20999 0.20992 -2.95358 D16 0.01932 -0.00007 0.00000 -0.03443 -0.03453 -0.01521 D17 -2.94541 -0.00005 0.00000 -0.03313 -0.03160 -2.97700 D18 2.97675 0.00003 0.00000 -0.01145 -0.01322 2.96353 D19 0.01203 0.00005 0.00000 -0.01015 -0.01029 0.00174 D20 -2.94233 -0.00013 0.00000 -0.02671 -0.02454 -2.96687 D21 0.62242 -0.00014 0.00000 -0.05009 -0.04940 0.57302 D22 -1.04069 0.00046 0.00000 0.00257 0.00616 -1.03453 D23 0.02029 -0.00015 0.00000 -0.02842 -0.02795 -0.00766 D24 -2.69814 -0.00016 0.00000 -0.05180 -0.05281 -2.75095 D25 1.92193 0.00043 0.00000 0.00085 0.00275 1.92468 D26 0.80887 0.00018 0.00000 0.18719 0.18835 0.99722 D27 2.95278 0.00001 0.00000 0.15813 0.15928 3.11206 D28 -1.32061 0.00023 0.00000 0.17263 0.17170 -1.14892 D29 2.95995 0.00031 0.00000 0.19562 0.19657 -3.12666 D30 -1.17932 0.00014 0.00000 0.16656 0.16750 -1.01182 D31 0.83047 0.00036 0.00000 0.18106 0.17992 1.01039 D32 -1.30938 -0.00005 0.00000 0.17258 0.17301 -1.13638 D33 0.83453 -0.00022 0.00000 0.14352 0.14394 0.97847 D34 2.84432 0.00000 0.00000 0.15802 0.15635 3.00068 D35 0.11699 -0.00030 0.00000 -0.23211 -0.23160 -0.11461 D36 -1.70113 -0.00005 0.00000 -0.15898 -0.15766 -1.85879 D37 1.87987 0.00039 0.00000 -0.13167 -0.13293 1.74695 D38 -1.69739 -0.00049 0.00000 -0.21007 -0.20846 -1.90585 D39 2.76768 -0.00023 0.00000 -0.13693 -0.13452 2.63316 D40 0.06549 0.00020 0.00000 -0.10963 -0.10978 -0.04429 D41 1.89467 -0.00064 0.00000 -0.23577 -0.23659 1.65808 D42 0.07655 -0.00038 0.00000 -0.16263 -0.16265 -0.08610 D43 -2.62564 0.00005 0.00000 -0.13532 -0.13791 -2.76355 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.420499 0.001800 NO RMS Displacement 0.113252 0.001200 NO Predicted change in Energy=-1.506212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395963 -0.571245 -0.021900 2 6 0 -0.931997 0.097004 -1.136373 3 1 0 -0.916313 -1.503133 0.314003 4 1 0 -2.431748 -0.419874 0.313168 5 1 0 -1.618360 0.740348 -1.710821 6 6 0 0.431541 0.136241 -1.447363 7 6 0 1.362984 -0.480196 -0.635863 8 1 0 0.766075 0.809464 -2.252673 9 1 0 2.435735 -0.304985 -0.797961 10 1 0 1.140362 -1.396561 -0.082891 11 6 0 -0.363044 0.446396 1.527056 12 1 0 -1.068054 1.286443 1.455225 13 1 0 -0.654205 -0.337014 2.243058 14 6 0 0.962091 0.582550 1.166569 15 1 0 1.728077 -0.037091 1.657021 16 1 0 1.308761 1.542482 0.759786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379809 0.000000 3 H 1.100596 2.159694 0.000000 4 H 1.099106 2.148857 1.862793 0.000000 5 H 2.149929 1.102260 3.102579 2.470678 0.000000 6 C 2.423273 1.399103 2.758019 3.406928 2.153242 7 C 2.827902 2.418803 2.672796 3.912070 3.396127 8 H 3.399575 2.153409 3.842702 4.280290 2.446203 9 H 3.918555 3.408480 3.729377 4.994017 4.285059 10 H 2.667923 2.763192 2.097330 3.724346 3.850596 11 C 2.121739 2.745840 2.361835 2.550193 3.485122 12 H 2.395919 2.854761 3.017806 2.464848 3.259587 13 H 2.394807 3.418493 2.269314 2.625071 4.209925 14 C 2.881687 3.021071 2.933487 3.640232 3.868204 15 H 3.586602 3.859666 3.308440 4.388235 4.810968 16 H 3.520569 3.271976 3.798085 4.247554 3.913484 6 7 8 9 10 6 C 0.000000 7 C 1.380620 0.000000 8 H 1.101665 2.152579 0.000000 9 H 2.152486 1.098986 2.479103 0.000000 10 H 2.171104 1.093189 3.116823 1.838710 0.000000 11 C 3.094305 2.918212 3.961448 3.715298 2.872046 12 H 3.463635 3.661094 4.164138 4.459376 3.800186 13 H 3.875825 3.518201 4.852134 4.335499 3.123003 14 C 2.704314 2.130471 3.432364 2.611269 2.347299 15 H 3.368716 2.363673 4.114341 2.568946 2.284920 16 H 2.760169 2.458049 3.147496 2.666417 3.062097 11 12 13 14 15 11 C 0.000000 12 H 1.099036 0.000000 13 H 1.100530 1.851369 0.000000 14 C 1.380025 2.168012 2.148683 0.000000 15 H 2.150217 3.100131 2.471570 1.100560 0.000000 16 H 2.141271 2.489667 3.096101 1.098691 1.864378 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 0.153434 -1.454855 0.493385 2 6 0 1.131361 -0.880334 -0.292400 3 1 0 -0.063784 -1.059966 1.497471 4 1 0 -0.147940 -2.496625 0.314709 5 1 0 1.637476 -1.485913 -1.061880 6 6 0 1.364130 0.499143 -0.273662 7 6 0 0.607584 1.336194 0.522011 8 1 0 2.042493 0.926308 -1.029320 9 1 0 0.687695 2.426132 0.406300 10 1 0 0.208974 1.019537 1.489431 11 6 0 -1.579598 -0.452158 -0.208736 12 1 0 -1.598190 -1.093679 -1.100915 13 1 0 -2.155550 -0.838079 0.645963 14 6 0 -1.310433 0.898569 -0.295669 15 1 0 -1.741122 1.590134 0.444247 16 1 0 -1.068914 1.332800 -1.275584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951918 3.8281447 2.4430130 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 142.1440487604 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993333 0.003455 -0.000522 0.115225 Ang= 13.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112277600300 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.001499598 -0.000382836 -0.001595173 2 6 -0.001291316 0.000714657 -0.000995563 3 1 -0.000733510 -0.000102231 0.000924350 4 1 -0.000225046 -0.001781347 -0.000431196 5 1 0.000380611 0.000555038 0.000486090 6 6 0.000777193 -0.001272770 0.002021580 7 6 0.001265208 0.004094822 -0.004831481 8 1 0.000112218 -0.000220749 -0.000042458 9 1 0.000092717 0.001330880 0.000323460 10 1 -0.002204768 -0.004693918 0.001343793 11 6 0.000155998 -0.002181515 0.000211778 12 1 0.001223591 0.000663879 -0.001579864 13 1 -0.000053828 0.000192833 0.000919233 14 6 -0.000278290 0.003517687 0.005561856 15 1 0.000504731 0.000352668 -0.000573254 16 1 0.001774089 -0.000787098 -0.001743152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005561856 RMS 0.001787264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005063395 RMS 0.000972788 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 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04480 0.00169 0.00867 0.01306 0.01686 Eigenvalues --- 0.01814 0.02001 0.02348 0.02492 0.03071 Eigenvalues --- 0.03279 0.03682 0.03883 0.04001 0.04607 Eigenvalues --- 0.04663 0.04764 0.05241 0.06004 0.06104 Eigenvalues --- 0.06343 0.07667 0.11922 0.12083 0.12277 Eigenvalues --- 0.13563 0.14473 0.15867 0.28060 0.29076 Eigenvalues --- 0.34544 0.34617 0.34847 0.35403 0.36024 Eigenvalues --- 0.36125 0.36684 0.37590 0.53214 0.58918 Eigenvalues --- 0.63440 0.72099 Eigenvectors required to have negative eigenvalues: R11 R4 D21 A18 D43 1 0.48051 0.46255 -0.23097 -0.22635 -0.21439 D2 D39 A5 D38 D24 1 0.21345 0.20718 -0.20163 0.16531 -0.16233 RFO step: Lambda0=8.287741639D-05 Lambda=-1.16936861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03692007 RMS(Int)= 0.00082224 Iteration 2 RMS(Cart)= 0.00089906 RMS(Int)= 0.00026605 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00026605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60746 0.00075 0.00000 0.00360 0.00363 2.61109 R2 2.07982 0.00005 0.00000 0.00040 0.00040 2.08023 R3 2.07701 -0.00016 0.00000 -0.00014 -0.00014 2.07687 R4 4.00951 0.00262 0.00000 -0.00132 -0.00134 4.00816 R5 2.08297 -0.00017 0.00000 -0.00072 -0.00072 2.08225 R6 2.64392 0.00083 0.00000 -0.00290 -0.00286 2.64106 R7 2.60899 -0.00159 0.00000 0.00150 0.00150 2.61050 R8 2.08184 -0.00007 0.00000 0.00042 0.00042 2.08227 R9 2.07678 0.00025 0.00000 -0.00023 -0.00023 2.07655 R10 2.06583 0.00506 0.00000 0.01695 0.01695 2.08277 R11 4.02601 0.00148 0.00000 -0.02354 -0.02354 4.00247 R12 2.07688 -0.00017 0.00000 0.00039 0.00039 2.07727 R13 2.07970 0.00048 0.00000 -0.00056 -0.00056 2.07914 R14 2.60787 0.00085 0.00000 0.00504 0.00501 2.61288 R15 2.07976 -0.00010 0.00000 0.00013 0.00013 2.07989 R16 2.07623 0.00052 0.00000 0.00181 0.00181 2.07803 A1 2.10602 0.00085 0.00000 0.01268 0.01276 2.11879 A2 2.09026 0.00002 0.00000 0.00202 0.00209 2.09235 A3 1.76570 -0.00182 0.00000 -0.02098 -0.02121 1.74449 A4 2.02002 -0.00086 0.00000 -0.01870 -0.01881 2.00122 A5 1.54192 0.00024 0.00000 0.00205 0.00206 1.54398 A6 1.74180 0.00162 0.00000 0.02968 0.03003 1.77183 A7 2.08774 0.00010 0.00000 0.00007 -0.00001 2.08773 A8 2.11861 0.00008 0.00000 -0.00237 -0.00225 2.11636 A9 2.06536 -0.00021 0.00000 0.00068 0.00055 2.06591 A10 2.11103 0.00111 0.00000 0.00404 0.00415 2.11517 A11 2.06640 -0.00035 0.00000 0.00017 0.00008 2.06648 A12 2.09168 -0.00073 0.00000 -0.00387 -0.00393 2.08775 A13 2.09517 0.00040 0.00000 0.00271 0.00273 2.09789 A14 2.13436 -0.00104 0.00000 -0.02135 -0.02177 2.11259 A15 1.71894 -0.00025 0.00000 0.01847 0.01829 1.73723 A16 1.99000 0.00062 0.00000 0.01151 0.01175 2.00175 A17 1.80178 -0.00112 0.00000 -0.03143 -0.03106 1.77073 A18 1.52265 0.00139 0.00000 0.02953 0.02985 1.55251 A19 1.57739 -0.00077 0.00000 0.00605 0.00681 1.58420 A20 1.57554 -0.00033 0.00000 0.00210 0.00232 1.57786 A21 1.90084 0.00178 0.00000 0.02758 0.02695 1.92779 A22 2.00084 0.00070 0.00000 0.01344 0.01323 2.01406 A23 2.12173 -0.00117 0.00000 -0.02968 -0.02974 2.09199 A24 2.08773 0.00021 0.00000 0.00257 0.00217 2.08990 A25 1.93100 -0.00153 0.00000 -0.02064 -0.02124 1.90976 A26 1.53599 0.00091 0.00000 0.02775 0.02818 1.56417 A27 1.63406 -0.00115 0.00000 -0.03458 -0.03396 1.60010 A28 2.09019 0.00031 0.00000 0.00400 0.00402 2.09421 A29 2.07818 0.00137 0.00000 0.02472 0.02424 2.10242 A30 2.02339 -0.00097 0.00000 -0.01787 -0.01773 2.00566 D1 2.68923 0.00044 0.00000 0.01432 0.01443 2.70366 D2 -0.61726 0.00024 0.00000 0.00280 0.00271 -0.61455 D3 -0.05138 0.00061 0.00000 0.03002 0.02996 -0.02142 D4 2.92531 0.00040 0.00000 0.01850 0.01824 2.94355 D5 -1.94021 -0.00017 0.00000 0.00706 0.00676 -1.93345 D6 1.03648 -0.00037 0.00000 -0.00446 -0.00495 1.03153 D7 1.35659 -0.00109 0.00000 -0.07475 -0.07478 1.28180 D8 -2.92571 -0.00041 0.00000 -0.06124 -0.06145 -2.98716 D9 -0.80332 0.00007 0.00000 -0.05165 -0.05192 -0.85524 D10 -2.81550 -0.00032 0.00000 -0.06313 -0.06305 -2.87855 D11 -0.81461 0.00036 0.00000 -0.04962 -0.04972 -0.86433 D12 1.30778 0.00084 0.00000 -0.04003 -0.04019 1.26759 D13 -0.79367 -0.00107 0.00000 -0.08023 -0.08007 -0.87374 D14 1.20722 -0.00039 0.00000 -0.06672 -0.06674 1.14048 D15 -2.95358 0.00009 0.00000 -0.05713 -0.05721 -3.01079 D16 -0.01521 -0.00005 0.00000 0.00397 0.00394 -0.01127 D17 -2.97700 -0.00017 0.00000 0.00227 0.00244 -2.97456 D18 2.96353 -0.00022 0.00000 -0.00746 -0.00768 2.95585 D19 0.00174 -0.00034 0.00000 -0.00916 -0.00918 -0.00744 D20 -2.96687 0.00029 0.00000 0.01785 0.01811 -2.94876 D21 0.57302 0.00023 0.00000 0.03654 0.03649 0.60951 D22 -1.03453 -0.00109 0.00000 -0.00687 -0.00630 -1.04083 D23 -0.00766 0.00045 0.00000 0.02000 0.02005 0.01239 D24 -2.75095 0.00040 0.00000 0.03868 0.03843 -2.71252 D25 1.92468 -0.00093 0.00000 -0.00472 -0.00436 1.92032 D26 0.99722 -0.00038 0.00000 -0.05483 -0.05419 0.94303 D27 3.11206 0.00005 0.00000 -0.04272 -0.04238 3.06968 D28 -1.14892 -0.00086 0.00000 -0.05886 -0.05893 -1.20784 D29 -3.12666 -0.00043 0.00000 -0.05541 -0.05496 3.10156 D30 -1.01182 0.00001 0.00000 -0.04330 -0.04315 -1.05497 D31 1.01039 -0.00091 0.00000 -0.05944 -0.05970 0.95069 D32 -1.13638 0.00048 0.00000 -0.03824 -0.03814 -1.17452 D33 0.97847 0.00091 0.00000 -0.02612 -0.02633 0.95214 D34 3.00068 0.00000 0.00000 -0.04227 -0.04288 2.95780 D35 -0.11461 0.00044 0.00000 0.06321 0.06320 -0.05141 D36 -1.85879 0.00015 0.00000 0.03996 0.03996 -1.81883 D37 1.74695 -0.00132 0.00000 0.01869 0.01830 1.76525 D38 -1.90585 0.00074 0.00000 0.05054 0.05091 -1.85494 D39 2.63316 0.00044 0.00000 0.02729 0.02767 2.66083 D40 -0.04429 -0.00102 0.00000 0.00602 0.00601 -0.03828 D41 1.65808 0.00129 0.00000 0.08495 0.08496 1.74304 D42 -0.08610 0.00100 0.00000 0.06171 0.06172 -0.02438 D43 -2.76355 -0.00047 0.00000 0.04044 0.04006 -2.72349 Item Value Threshold Converged? Maximum Force 0.005063 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.141699 0.001800 NO RMS Displacement 0.036949 0.001200 NO Predicted change in Energy=-5.960631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400936 -0.592271 -0.019702 2 6 0 -0.945514 0.088193 -1.132690 3 1 0 -0.914258 -1.517183 0.325933 4 1 0 -2.443927 -0.473650 0.305823 5 1 0 -1.638368 0.730822 -1.699361 6 6 0 0.416863 0.148818 -1.438480 7 6 0 1.358990 -0.458681 -0.631232 8 1 0 0.744444 0.831439 -2.239028 9 1 0 2.428362 -0.253399 -0.778881 10 1 0 1.139202 -1.408290 -0.116758 11 6 0 -0.360369 0.456341 1.502270 12 1 0 -1.025323 1.323107 1.380242 13 1 0 -0.684785 -0.286211 2.246503 14 6 0 0.980363 0.566828 1.182867 15 1 0 1.720908 -0.070730 1.689322 16 1 0 1.380289 1.505695 0.773215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381731 0.000000 3 H 1.100809 2.169283 0.000000 4 H 1.099030 2.151796 1.851823 0.000000 5 H 2.151326 1.101878 3.111218 2.473952 0.000000 6 C 2.422093 1.397589 2.767778 3.407958 2.151921 7 C 2.830019 2.421006 2.684073 3.916691 3.397053 8 H 3.399266 2.152291 3.853095 4.283133 2.445231 9 H 3.918508 3.409532 3.740437 4.996428 4.284188 10 H 2.669758 2.760004 2.103457 3.727055 3.846470 11 C 2.121029 2.724141 2.363336 2.576350 3.458187 12 H 2.401999 2.801109 3.031690 2.528863 3.195399 13 H 2.396295 3.409854 2.292714 2.626014 4.184915 14 C 2.908654 3.049574 2.943981 3.684774 3.897676 15 H 3.597038 3.885720 3.300781 4.407070 4.838429 16 H 3.572869 3.324327 3.821361 4.331384 3.978235 6 7 8 9 10 6 C 0.000000 7 C 1.381415 0.000000 8 H 1.101888 2.151065 0.000000 9 H 2.154757 1.098862 2.478807 0.000000 10 H 2.166405 1.102157 3.110667 1.853136 0.000000 11 C 3.057232 2.888822 3.919008 3.672111 2.889085 12 H 3.376987 3.592456 4.058685 4.367507 3.792981 13 H 3.870656 3.533854 4.838576 4.341164 3.189199 14 C 2.713618 2.118014 3.440209 2.572533 2.369672 15 H 3.395862 2.380434 4.147207 2.574080 2.321502 16 H 2.767833 2.414891 3.151592 2.569410 3.056384 11 12 13 14 15 11 C 0.000000 12 H 1.099244 0.000000 13 H 1.100232 1.859106 0.000000 14 C 1.382675 2.152601 2.152142 0.000000 15 H 2.155112 3.095173 2.478758 1.100629 0.000000 16 H 2.159295 2.487728 3.105806 1.099648 1.854828 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 0.418996 -1.412553 0.497607 2 6 0 1.275099 -0.667882 -0.290894 3 1 0 0.120116 -1.071103 1.500534 4 1 0 0.329096 -2.495963 0.336339 5 1 0 1.878303 -1.169904 -1.064362 6 6 0 1.243959 0.729281 -0.276033 7 6 0 0.346590 1.416464 0.518205 8 1 0 1.829336 1.274644 -1.033707 9 1 0 0.208646 2.498752 0.387352 10 1 0 0.052936 1.031267 1.508226 11 6 0 -1.447926 -0.719345 -0.232344 12 1 0 -1.313330 -1.290538 -1.161838 13 1 0 -1.970539 -1.251045 0.576780 14 6 0 -1.468835 0.662646 -0.270447 15 1 0 -2.026061 1.225697 0.493660 16 1 0 -1.315802 1.196519 -1.219545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820164 3.8465733 2.4464416 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 142.1463950919 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995831 -0.004272 0.000595 -0.091113 Ang= -10.47 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) = 0.111730141624 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024897 -0.000008610 0.000524321 2 6 0.000473798 -0.000077147 -0.000019369 3 1 0.000233462 0.000069092 -0.000290491 4 1 -0.000019405 -0.000095880 0.000006920 5 1 0.000027607 0.000079410 0.000036894 6 6 -0.000518496 0.000732882 -0.000119133 7 6 0.000260472 -0.001192687 0.000913962 8 1 -0.000056208 0.000115810 0.000058115 9 1 -0.000114748 0.000068092 -0.000263048 10 1 0.000227015 0.000695840 -0.000200644 11 6 0.000182296 0.000960870 0.000405119 12 1 -0.000562374 -0.000155769 -0.000528132 13 1 -0.000254901 0.000159853 0.000113590 14 6 0.000994922 -0.001241713 -0.000666497 15 1 -0.000150516 -0.000165581 0.000062430 16 1 -0.000698026 0.000055538 -0.000034037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241713 RMS 0.000453270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738459 RMS 0.000228770 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 4 5 6 7 8 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04887 0.00090 0.00878 0.01367 0.01744 Eigenvalues --- 0.01901 0.01993 0.02345 0.02570 0.03105 Eigenvalues --- 0.03293 0.03765 0.04019 0.04124 0.04541 Eigenvalues --- 0.04747 0.04958 0.05268 0.05944 0.06059 Eigenvalues --- 0.06377 0.07684 0.11915 0.12051 0.12273 Eigenvalues --- 0.13498 0.14491 0.15878 0.28063 0.29100 Eigenvalues --- 0.34544 0.34624 0.34847 0.35404 0.36024 Eigenvalues --- 0.36128 0.36684 0.37594 0.53218 0.58926 Eigenvalues --- 0.63437 0.72126 Eigenvectors required to have negative eigenvalues: R11 R4 D21 A18 D43 1 0.48453 0.47199 -0.22979 -0.22534 -0.21489 D2 A5 D39 D24 D38 1 0.21206 -0.19989 0.19574 -0.16289 0.15057 RFO step: Lambda0=2.765516553D-06 Lambda=-3.31410645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05154145 RMS(Int)= 0.00151816 Iteration 2 RMS(Cart)= 0.00193245 RMS(Int)= 0.00050706 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00050706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61109 0.00007 0.00000 -0.00116 -0.00106 2.61004 R2 2.08023 -0.00005 0.00000 -0.00041 -0.00041 2.07982 R3 2.07687 0.00001 0.00000 -0.00020 -0.00020 2.07666 R4 4.00816 -0.00038 0.00000 0.00322 0.00294 4.01110 R5 2.08225 0.00001 0.00000 -0.00001 -0.00001 2.08224 R6 2.64106 -0.00035 0.00000 -0.00070 -0.00023 2.64083 R7 2.61050 0.00052 0.00000 0.00053 0.00092 2.61142 R8 2.08227 0.00001 0.00000 -0.00008 -0.00008 2.08219 R9 2.07655 -0.00006 0.00000 0.00053 0.00053 2.07707 R10 2.08277 -0.00074 0.00000 -0.00657 -0.00657 2.07621 R11 4.00247 -0.00046 0.00000 0.01181 0.01177 4.01423 R12 2.07727 0.00028 0.00000 0.00190 0.00190 2.07917 R13 2.07914 0.00004 0.00000 0.00027 0.00027 2.07941 R14 2.61288 0.00027 0.00000 -0.00002 -0.00050 2.61237 R15 2.07989 0.00002 0.00000 -0.00180 -0.00180 2.07808 R16 2.07803 -0.00019 0.00000 -0.00046 -0.00046 2.07758 A1 2.11879 -0.00011 0.00000 -0.00251 -0.00269 2.11609 A2 2.09235 0.00005 0.00000 0.00229 0.00268 2.09503 A3 1.74449 -0.00031 0.00000 -0.02189 -0.02300 1.72149 A4 2.00122 0.00007 0.00000 0.00255 0.00244 2.00366 A5 1.54398 0.00031 0.00000 0.01670 0.01693 1.56091 A6 1.77183 0.00000 0.00000 0.00082 0.00136 1.77319 A7 2.08773 -0.00013 0.00000 -0.00012 0.00031 2.08804 A8 2.11636 0.00025 0.00000 -0.00040 -0.00126 2.11511 A9 2.06591 -0.00012 0.00000 0.00020 0.00059 2.06650 A10 2.11517 0.00003 0.00000 0.00174 0.00119 2.11636 A11 2.06648 -0.00007 0.00000 -0.00088 -0.00063 2.06585 A12 2.08775 0.00006 0.00000 0.00048 0.00073 2.08848 A13 2.09789 -0.00014 0.00000 -0.01186 -0.01157 2.08632 A14 2.11259 0.00019 0.00000 0.01340 0.01322 2.12581 A15 1.73723 -0.00057 0.00000 -0.00992 -0.01068 1.72655 A16 2.00175 0.00001 0.00000 0.00194 0.00189 2.00364 A17 1.77073 0.00032 0.00000 0.00381 0.00409 1.77482 A18 1.55251 0.00016 0.00000 -0.00029 -0.00003 1.55247 A19 1.58420 -0.00028 0.00000 -0.00335 -0.00213 1.58207 A20 1.57786 0.00017 0.00000 -0.00788 -0.00690 1.57096 A21 1.92779 -0.00032 0.00000 -0.02185 -0.02410 1.90369 A22 2.01406 -0.00019 0.00000 -0.00859 -0.00885 2.00522 A23 2.09199 0.00038 0.00000 0.01361 0.01329 2.10528 A24 2.08990 -0.00001 0.00000 0.00887 0.00902 2.09893 A25 1.90976 0.00048 0.00000 0.02483 0.02259 1.93235 A26 1.56417 -0.00007 0.00000 0.01914 0.01992 1.58409 A27 1.60010 -0.00019 0.00000 -0.03067 -0.02970 1.57041 A28 2.09421 0.00003 0.00000 -0.00054 -0.00068 2.09353 A29 2.10242 -0.00044 0.00000 -0.01837 -0.01819 2.08424 A30 2.00566 0.00033 0.00000 0.01410 0.01415 2.01981 D1 2.70366 0.00008 0.00000 0.01959 0.01978 2.72344 D2 -0.61455 0.00009 0.00000 0.01749 0.01754 -0.59700 D3 -0.02142 0.00005 0.00000 0.01244 0.01232 -0.00910 D4 2.94355 0.00006 0.00000 0.01035 0.01008 2.95364 D5 -1.93345 0.00023 0.00000 0.02526 0.02502 -1.90843 D6 1.03153 0.00025 0.00000 0.02316 0.02278 1.05431 D7 1.28180 0.00002 0.00000 -0.09564 -0.09517 1.18663 D8 -2.98716 -0.00017 0.00000 -0.10442 -0.10415 -3.09131 D9 -0.85524 -0.00019 0.00000 -0.10353 -0.10284 -0.95808 D10 -2.87855 -0.00005 0.00000 -0.09670 -0.09667 -2.97522 D11 -0.86433 -0.00025 0.00000 -0.10548 -0.10564 -0.96997 D12 1.26759 -0.00026 0.00000 -0.10459 -0.10433 1.16326 D13 -0.87374 0.00008 0.00000 -0.09049 -0.09039 -0.96413 D14 1.14048 -0.00011 0.00000 -0.09928 -0.09936 1.04112 D15 -3.01079 -0.00013 0.00000 -0.09838 -0.09805 -3.10884 D16 -0.01127 0.00014 0.00000 0.02769 0.02763 0.01636 D17 -2.97456 0.00004 0.00000 0.01901 0.01909 -2.95547 D18 2.95585 0.00016 0.00000 0.02559 0.02540 2.98125 D19 -0.00744 0.00006 0.00000 0.01691 0.01686 0.00942 D20 -2.94876 -0.00006 0.00000 0.00072 0.00088 -2.94788 D21 0.60951 -0.00022 0.00000 -0.00943 -0.00949 0.60002 D22 -1.04083 -0.00011 0.00000 -0.00586 -0.00555 -1.04638 D23 0.01239 0.00003 0.00000 0.00937 0.00939 0.02178 D24 -2.71252 -0.00014 0.00000 -0.00078 -0.00098 -2.71350 D25 1.92032 -0.00002 0.00000 0.00279 0.00296 1.92328 D26 0.94303 -0.00004 0.00000 -0.08209 -0.08269 0.86034 D27 3.06968 0.00007 0.00000 -0.06956 -0.06949 3.00019 D28 -1.20784 0.00040 0.00000 -0.05509 -0.05530 -1.26315 D29 3.10156 -0.00029 0.00000 -0.09707 -0.09750 3.00406 D30 -1.05497 -0.00018 0.00000 -0.08454 -0.08431 -1.13928 D31 0.95069 0.00015 0.00000 -0.07007 -0.07012 0.88057 D32 -1.17452 -0.00022 0.00000 -0.09486 -0.09527 -1.26979 D33 0.95214 -0.00011 0.00000 -0.08234 -0.08208 0.87006 D34 2.95780 0.00022 0.00000 -0.06787 -0.06789 2.88991 D35 -0.05141 0.00009 0.00000 0.10883 0.10894 0.05754 D36 -1.81883 -0.00015 0.00000 0.06884 0.06906 -1.74976 D37 1.76525 -0.00004 0.00000 0.07782 0.07749 1.84274 D38 -1.85494 0.00047 0.00000 0.12083 0.12136 -1.73358 D39 2.66083 0.00022 0.00000 0.08084 0.08148 2.74231 D40 -0.03828 0.00034 0.00000 0.08981 0.08990 0.05162 D41 1.74304 0.00009 0.00000 0.08879 0.08861 1.83165 D42 -0.02438 -0.00016 0.00000 0.04880 0.04873 0.02435 D43 -2.72349 -0.00004 0.00000 0.05777 0.05716 -2.66634 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.193341 0.001800 NO RMS Displacement 0.051587 0.001200 NO Predicted change in Energy=-2.004905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384177 -0.616954 -0.005340 2 6 0 -0.950209 0.080651 -1.115590 3 1 0 -0.865517 -1.525405 0.336728 4 1 0 -2.428677 -0.530418 0.325057 5 1 0 -1.658660 0.715902 -1.671178 6 6 0 0.408774 0.169109 -1.429052 7 6 0 1.366140 -0.453664 -0.651071 8 1 0 0.719999 0.877449 -2.213563 9 1 0 2.428530 -0.220301 -0.809117 10 1 0 1.174251 -1.415994 -0.156907 11 6 0 -0.370254 0.499042 1.488606 12 1 0 -1.006165 1.373436 1.284637 13 1 0 -0.755614 -0.183899 2.260564 14 6 0 0.980061 0.526192 1.193712 15 1 0 1.669757 -0.152949 1.715606 16 1 0 1.427701 1.448630 0.796949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381172 0.000000 3 H 1.100591 2.166983 0.000000 4 H 1.098922 2.152843 1.852998 0.000000 5 H 2.151014 1.101873 3.111947 2.476124 0.000000 6 C 2.420646 1.397469 2.759198 3.408425 2.152182 7 C 2.829819 2.422136 2.665458 3.919100 3.399693 8 H 3.396623 2.151750 3.845979 4.282620 2.445056 9 H 3.916647 3.405932 3.723842 4.997497 4.280741 10 H 2.684584 2.769901 2.101499 3.741339 3.855305 11 C 2.122584 2.700600 2.381280 2.578903 3.419247 12 H 2.401788 2.726814 3.053128 2.563004 3.097570 13 H 2.391014 3.392089 2.347948 2.581744 4.133246 14 C 2.886890 3.042586 2.889573 3.672939 3.899543 15 H 3.536024 3.864513 3.195709 4.344337 4.827376 16 H 3.580078 3.344193 3.783587 4.360156 4.019224 6 7 8 9 10 6 C 0.000000 7 C 1.381901 0.000000 8 H 1.101846 2.151916 0.000000 9 H 2.148342 1.099140 2.469130 0.000000 10 H 2.171834 1.098681 3.113850 1.851561 0.000000 11 C 3.037840 2.915636 3.877873 3.691907 2.959827 12 H 3.288855 3.565542 3.932308 4.326769 3.822719 13 H 3.885059 3.612787 4.829255 4.423012 3.329655 14 C 2.707909 2.124241 3.435191 2.581983 2.373599 15 H 3.403333 2.404947 4.171585 2.637138 2.312383 16 H 2.762330 2.391500 3.144880 2.523180 3.029876 11 12 13 14 15 11 C 0.000000 12 H 1.100250 0.000000 13 H 1.100377 1.854859 0.000000 14 C 1.382408 2.161292 2.157538 0.000000 15 H 2.153663 3.110650 2.486033 1.099675 0.000000 16 H 2.147731 2.483384 3.094217 1.099406 1.862142 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 0.318285 -1.421805 0.528982 2 6 0 1.217155 -0.755984 -0.281172 3 1 0 0.038273 -1.025809 1.516950 4 1 0 0.160349 -2.502078 0.403699 5 1 0 1.779497 -1.315457 -1.045950 6 6 0 1.278178 0.640027 -0.299860 7 6 0 0.455263 1.404595 0.505061 8 1 0 1.879158 1.127264 -1.084390 9 1 0 0.392834 2.489613 0.340900 10 1 0 0.156011 1.072373 1.508642 11 6 0 -1.480571 -0.631633 -0.274203 12 1 0 -1.309812 -1.169579 -1.218664 13 1 0 -2.060705 -1.187963 0.477308 14 6 0 -1.426648 0.749031 -0.230500 15 1 0 -1.946214 1.293656 0.571198 16 1 0 -1.259358 1.312588 -1.159537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3658760 3.8660313 2.4597770 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 142.2180111953 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999472 0.002667 -0.000776 0.032377 Ang= 3.72 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) = 0.111777438891 A.U. after 14 cycles NFock= 13 Conv=0.25D-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 -0.000783127 -0.000400161 -0.001028168 2 6 -0.001089784 -0.000163831 0.000083826 3 1 0.000122166 0.000302444 0.000493897 4 1 0.000032162 -0.000052318 -0.000025940 5 1 0.000042707 0.000152616 0.000093627 6 6 0.001179611 -0.001655982 -0.000049491 7 6 -0.000050627 0.002003845 -0.002003458 8 1 0.000065473 0.000081565 0.000128651 9 1 0.000233506 -0.000351720 0.000349635 10 1 -0.000712527 -0.000633516 0.000513612 11 6 -0.000029323 -0.001409521 -0.000135266 12 1 0.001255026 0.000293244 0.000442400 13 1 0.000302448 -0.000407944 -0.000362858 14 6 -0.001805670 0.002349573 0.002074613 15 1 0.000258710 0.000065885 -0.000232401 16 1 0.000979248 -0.000174180 -0.000342679 ------------------------------------------------------------------- Cartesian Forces: Max 0.002349573 RMS 0.000862152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054550 RMS 0.000409474 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 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04976 0.00180 0.00887 0.01408 0.01743 Eigenvalues --- 0.01899 0.02026 0.02346 0.02585 0.03163 Eigenvalues --- 0.03309 0.03772 0.04080 0.04131 0.04604 Eigenvalues --- 0.04741 0.05082 0.05280 0.05996 0.06133 Eigenvalues --- 0.06425 0.07703 0.11923 0.12080 0.12281 Eigenvalues --- 0.13574 0.14493 0.15894 0.28065 0.29139 Eigenvalues --- 0.34545 0.34629 0.34847 0.35404 0.36024 Eigenvalues --- 0.36130 0.36685 0.37603 0.53289 0.58927 Eigenvalues --- 0.63422 0.72117 Eigenvectors required to have negative eigenvalues: R11 R4 D21 A18 D2 1 -0.48505 -0.47276 0.23165 0.21954 -0.21167 D43 D39 A5 D38 D24 1 0.20820 -0.20500 0.19602 -0.16454 0.16183 RFO step: Lambda0=3.374904683D-05 Lambda=-2.67989341D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02360843 RMS(Int)= 0.00034051 Iteration 2 RMS(Cart)= 0.00043224 RMS(Int)= 0.00011935 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61004 -0.00012 0.00000 0.00129 0.00132 2.61136 R2 2.07982 -0.00004 0.00000 0.00047 0.00047 2.08028 R3 2.07666 -0.00004 0.00000 -0.00013 -0.00013 2.07653 R4 4.01110 0.00086 0.00000 -0.00789 -0.00796 4.00314 R5 2.08224 0.00001 0.00000 -0.00008 -0.00008 2.08216 R6 2.64083 0.00089 0.00000 -0.00014 -0.00002 2.64081 R7 2.61142 -0.00105 0.00000 0.00002 0.00013 2.61154 R8 2.08219 -0.00002 0.00000 -0.00001 -0.00001 2.08217 R9 2.07707 0.00010 0.00000 -0.00044 -0.00044 2.07663 R10 2.07621 0.00091 0.00000 0.00376 0.00376 2.07997 R11 4.01423 0.00100 0.00000 -0.00929 -0.00930 4.00493 R12 2.07917 -0.00057 0.00000 -0.00118 -0.00118 2.07800 R13 2.07941 -0.00011 0.00000 -0.00042 -0.00042 2.07899 R14 2.61237 -0.00081 0.00000 0.00126 0.00114 2.61351 R15 2.07808 0.00001 0.00000 0.00108 0.00108 2.07917 R16 2.07758 0.00038 0.00000 0.00051 0.00051 2.07809 A1 2.11609 0.00011 0.00000 -0.00054 -0.00060 2.11550 A2 2.09503 -0.00004 0.00000 -0.00051 -0.00041 2.09461 A3 1.72149 0.00040 0.00000 0.01120 0.01096 1.73245 A4 2.00366 0.00000 0.00000 -0.00078 -0.00081 2.00285 A5 1.56091 -0.00074 0.00000 -0.00795 -0.00788 1.55304 A6 1.77319 0.00012 0.00000 0.00063 0.00072 1.77391 A7 2.08804 0.00021 0.00000 0.00016 0.00027 2.08832 A8 2.11511 -0.00032 0.00000 -0.00010 -0.00033 2.11478 A9 2.06650 0.00010 0.00000 -0.00023 -0.00013 2.06638 A10 2.11636 -0.00004 0.00000 -0.00095 -0.00111 2.11525 A11 2.06585 0.00010 0.00000 0.00030 0.00036 2.06621 A12 2.08848 -0.00009 0.00000 -0.00054 -0.00048 2.08801 A13 2.08632 0.00033 0.00000 0.00782 0.00788 2.09420 A14 2.12581 -0.00045 0.00000 -0.00958 -0.00964 2.11616 A15 1.72655 0.00094 0.00000 0.00841 0.00824 1.73479 A16 2.00364 0.00008 0.00000 -0.00142 -0.00144 2.00220 A17 1.77482 -0.00040 0.00000 -0.00082 -0.00083 1.77399 A18 1.55247 -0.00055 0.00000 -0.00108 -0.00098 1.55150 A19 1.58207 0.00037 0.00000 0.00651 0.00686 1.58894 A20 1.57096 -0.00049 0.00000 0.00098 0.00120 1.57216 A21 1.90369 0.00067 0.00000 0.01589 0.01543 1.91912 A22 2.00522 0.00047 0.00000 0.00740 0.00729 2.01251 A23 2.10528 -0.00074 0.00000 -0.01239 -0.01257 2.09271 A24 2.09893 0.00007 0.00000 -0.00405 -0.00404 2.09489 A25 1.93235 -0.00077 0.00000 -0.01328 -0.01375 1.91860 A26 1.58409 0.00005 0.00000 -0.00900 -0.00883 1.57525 A27 1.57041 0.00011 0.00000 0.01372 0.01394 1.58435 A28 2.09353 -0.00003 0.00000 0.00081 0.00076 2.09430 A29 2.08424 0.00073 0.00000 0.01071 0.01074 2.09498 A30 2.01981 -0.00046 0.00000 -0.00821 -0.00820 2.01161 D1 2.72344 0.00024 0.00000 -0.00646 -0.00642 2.71702 D2 -0.59700 0.00013 0.00000 -0.00765 -0.00761 -0.60461 D3 -0.00910 0.00003 0.00000 -0.00105 -0.00108 -0.01018 D4 2.95364 -0.00008 0.00000 -0.00223 -0.00226 2.95137 D5 -1.90843 -0.00037 0.00000 -0.00905 -0.00909 -1.91753 D6 1.05431 -0.00048 0.00000 -0.01023 -0.01028 1.04403 D7 1.18663 -0.00022 0.00000 0.03883 0.03899 1.22562 D8 -3.09131 0.00024 0.00000 0.04628 0.04636 -3.04495 D9 -0.95808 0.00026 0.00000 0.04577 0.04594 -0.91213 D10 -2.97522 -0.00021 0.00000 0.03784 0.03788 -2.93735 D11 -0.96997 0.00026 0.00000 0.04528 0.04524 -0.92473 D12 1.16326 0.00028 0.00000 0.04477 0.04483 1.20808 D13 -0.96413 -0.00036 0.00000 0.03532 0.03537 -0.92876 D14 1.04112 0.00011 0.00000 0.04276 0.04274 1.08386 D15 -3.10884 0.00013 0.00000 0.04226 0.04232 -3.06652 D16 0.01636 -0.00027 0.00000 -0.01547 -0.01549 0.00087 D17 -2.95547 -0.00001 0.00000 -0.00737 -0.00737 -2.96284 D18 2.98125 -0.00036 0.00000 -0.01660 -0.01662 2.96463 D19 0.00942 -0.00010 0.00000 -0.00849 -0.00851 0.00092 D20 -2.94788 0.00000 0.00000 -0.00335 -0.00335 -2.95123 D21 0.60002 0.00009 0.00000 0.00606 0.00601 0.60603 D22 -1.04638 0.00025 0.00000 0.00397 0.00401 -1.04237 D23 0.02178 -0.00024 0.00000 -0.01148 -0.01149 0.01029 D24 -2.71350 -0.00015 0.00000 -0.00207 -0.00213 -2.71563 D25 1.92328 0.00001 0.00000 -0.00416 -0.00413 1.91915 D26 0.86034 0.00000 0.00000 0.03748 0.03730 0.89764 D27 3.00019 -0.00021 0.00000 0.03083 0.03083 3.03102 D28 -1.26315 -0.00067 0.00000 0.02277 0.02271 -1.24044 D29 3.00406 0.00055 0.00000 0.04851 0.04838 3.05244 D30 -1.13928 0.00034 0.00000 0.04186 0.04191 -1.09736 D31 0.88057 -0.00012 0.00000 0.03380 0.03379 0.91436 D32 -1.26979 0.00048 0.00000 0.04675 0.04663 -1.22316 D33 0.87006 0.00027 0.00000 0.04010 0.04016 0.91022 D34 2.88991 -0.00019 0.00000 0.03204 0.03204 2.92195 D35 0.05754 -0.00008 0.00000 -0.04916 -0.04914 0.00840 D36 -1.74976 0.00040 0.00000 -0.02908 -0.02906 -1.77882 D37 1.84274 -0.00008 0.00000 -0.03523 -0.03533 1.80741 D38 -1.73358 -0.00065 0.00000 -0.06220 -0.06203 -1.79561 D39 2.74231 -0.00017 0.00000 -0.04212 -0.04195 2.70036 D40 0.05162 -0.00065 0.00000 -0.04827 -0.04822 0.00340 D41 1.83165 -0.00021 0.00000 -0.03925 -0.03928 1.79237 D42 0.02435 0.00027 0.00000 -0.01918 -0.01920 0.00515 D43 -2.66634 -0.00021 0.00000 -0.02532 -0.02547 -2.69181 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.093143 0.001800 NO RMS Displacement 0.023602 0.001200 NO Predicted change in Energy=-1.233046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391704 -0.606339 -0.011640 2 6 0 -0.949132 0.083654 -1.124117 3 1 0 -0.885158 -1.521832 0.330599 4 1 0 -2.435686 -0.507897 0.316829 5 1 0 -1.650450 0.723531 -1.683353 6 6 0 0.411357 0.159346 -1.434326 7 6 0 1.361772 -0.453857 -0.640269 8 1 0 0.730182 0.856679 -2.225607 9 1 0 2.428187 -0.237392 -0.793567 10 1 0 1.154045 -1.410140 -0.136438 11 6 0 -0.366579 0.477784 1.492117 12 1 0 -1.010297 1.353952 1.327378 13 1 0 -0.725165 -0.233188 2.251246 14 6 0 0.981175 0.545708 1.189358 15 1 0 1.694574 -0.114898 1.704341 16 1 0 1.408819 1.475716 0.787490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 H 1.100837 2.167458 0.000000 4 H 1.098855 2.153160 1.852671 0.000000 5 H 2.151774 1.101832 3.111805 2.476639 0.000000 6 C 2.421020 1.397458 2.760846 3.408432 2.152061 7 C 2.828437 2.421426 2.670552 3.916586 3.398198 8 H 3.397715 2.151962 3.847183 4.283546 2.445235 9 H 3.916516 3.408609 3.727169 4.996340 4.283733 10 H 2.672547 2.762297 2.094981 3.729030 3.848466 11 C 2.118369 2.709130 2.369919 2.575670 3.433996 12 H 2.404409 2.761744 3.046205 2.553317 3.141931 13 H 2.388340 3.397592 2.318424 2.596790 4.153617 14 C 2.898303 3.048236 2.914685 3.680534 3.899941 15 H 3.565279 3.876697 3.243709 4.374778 4.834110 16 H 3.580013 3.339463 3.802154 4.351605 4.003745 6 7 8 9 10 6 C 0.000000 7 C 1.381968 0.000000 8 H 1.101838 2.151675 0.000000 9 H 2.153039 1.098908 2.476076 0.000000 10 H 2.167807 1.100670 3.111713 1.852187 0.000000 11 C 3.044775 2.898659 3.894601 3.680563 2.920402 12 H 3.327941 3.573027 3.987511 4.342114 3.803596 13 H 3.876753 3.572795 4.831983 4.383439 3.258479 14 C 2.712505 2.119320 3.438267 2.576641 2.369168 15 H 3.401924 2.392247 4.161551 2.606288 2.314798 16 H 2.768434 2.400825 3.150001 2.544325 3.040842 11 12 13 14 15 11 C 0.000000 12 H 1.099628 0.000000 13 H 1.100156 1.858453 0.000000 14 C 1.383011 2.153664 2.155431 0.000000 15 H 2.155148 3.100959 2.483593 1.100248 0.000000 16 H 2.155088 2.481618 3.101100 1.099678 1.858043 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 0.388708 -1.412078 0.513910 2 6 0 1.257631 -0.694510 -0.285862 3 1 0 0.093445 -1.044354 1.508617 4 1 0 0.281211 -2.496638 0.373713 5 1 0 1.847184 -1.217164 -1.056118 6 6 0 1.252137 0.702936 -0.287678 7 6 0 0.378473 1.416339 0.510821 8 1 0 1.836920 1.228046 -1.059906 9 1 0 0.262906 2.499664 0.367125 10 1 0 0.087483 1.050618 1.507339 11 6 0 -1.451320 -0.697384 -0.254852 12 1 0 -1.291479 -1.240648 -1.197454 13 1 0 -1.994420 -1.254634 0.522873 14 6 0 -1.460038 0.685587 -0.249046 15 1 0 -2.006282 1.228893 0.536435 16 1 0 -1.310516 1.240872 -1.186380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761061 3.8593366 2.4547049 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 142.2027763486 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.001595 0.000528 -0.023653 Ang= -2.72 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) = 0.111656151521 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076829 0.000002431 0.000185248 2 6 0.000184467 0.000121474 -0.000142819 3 1 -0.000037298 0.000031457 0.000042085 4 1 -0.000016248 0.000002369 -0.000004849 5 1 -0.000009572 -0.000022055 -0.000019918 6 6 -0.000090945 0.000073656 0.000040109 7 6 0.000018596 0.000034770 0.000065025 8 1 0.000002647 -0.000024666 -0.000035111 9 1 -0.000003211 0.000026262 0.000011172 10 1 -0.000048835 -0.000039872 0.000049703 11 6 -0.000052772 0.000001937 -0.000048510 12 1 -0.000133726 -0.000038961 0.000024327 13 1 0.000025676 -0.000014595 0.000040543 14 6 0.000169584 -0.000173530 -0.000232632 15 1 -0.000027089 0.000020473 0.000009917 16 1 -0.000058104 -0.000001149 0.000015710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232632 RMS 0.000077801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174275 RMS 0.000042721 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 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04666 0.00155 0.00884 0.01485 0.01718 Eigenvalues --- 0.01837 0.02060 0.02345 0.02587 0.03066 Eigenvalues --- 0.03338 0.03843 0.04040 0.04351 0.04612 Eigenvalues --- 0.04740 0.05092 0.05321 0.05989 0.06136 Eigenvalues --- 0.06384 0.07708 0.11914 0.12019 0.12229 Eigenvalues --- 0.13103 0.14498 0.15887 0.28069 0.29174 Eigenvalues --- 0.34544 0.34630 0.34845 0.35407 0.36029 Eigenvalues --- 0.36131 0.36683 0.37606 0.53257 0.58952 Eigenvalues --- 0.63474 0.72138 Eigenvectors required to have negative eigenvalues: R4 R11 D2 D21 D39 1 -0.48906 -0.46651 -0.23618 0.22890 -0.20805 A18 A5 D43 D38 D24 1 0.20202 0.20194 0.19197 -0.16874 0.15325 RFO step: Lambda0=3.770475296D-07 Lambda=-4.98599356D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00528283 RMS(Int)= 0.00001590 Iteration 2 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00017 0.00000 0.00000 0.00000 2.61135 R2 2.08028 -0.00003 0.00000 -0.00024 -0.00024 2.08004 R3 2.07653 0.00001 0.00000 0.00012 0.00012 2.07665 R4 4.00314 -0.00015 0.00000 0.00248 0.00248 4.00561 R5 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R6 2.64081 -0.00011 0.00000 -0.00005 -0.00005 2.64076 R7 2.61154 0.00003 0.00000 -0.00033 -0.00033 2.61121 R8 2.08217 0.00001 0.00000 0.00002 0.00002 2.08219 R9 2.07663 0.00000 0.00000 -0.00004 -0.00004 2.07659 R10 2.07997 0.00007 0.00000 0.00044 0.00044 2.08041 R11 4.00493 -0.00015 0.00000 -0.00086 -0.00086 4.00408 R12 2.07800 0.00004 0.00000 0.00003 0.00003 2.07803 R13 2.07899 0.00003 0.00000 0.00024 0.00024 2.07924 R14 2.61351 0.00009 0.00000 -0.00014 -0.00014 2.61337 R15 2.07917 -0.00003 0.00000 -0.00008 -0.00008 2.07908 R16 2.07809 -0.00003 0.00000 -0.00017 -0.00017 2.07793 A1 2.11550 0.00000 0.00000 0.00106 0.00106 2.11656 A2 2.09461 0.00001 0.00000 -0.00026 -0.00026 2.09435 A3 1.73245 0.00004 0.00000 0.00254 0.00252 1.73498 A4 2.00285 -0.00001 0.00000 -0.00068 -0.00068 2.00217 A5 1.55304 -0.00003 0.00000 -0.00303 -0.00303 1.55001 A6 1.77391 -0.00002 0.00000 0.00003 0.00004 1.77395 A7 2.08832 0.00001 0.00000 -0.00023 -0.00023 2.08809 A8 2.11478 -0.00003 0.00000 0.00042 0.00042 2.11520 A9 2.06638 0.00002 0.00000 -0.00002 -0.00002 2.06636 A10 2.11525 -0.00002 0.00000 -0.00032 -0.00032 2.11493 A11 2.06621 0.00001 0.00000 0.00022 0.00022 2.06643 A12 2.08801 0.00001 0.00000 0.00030 0.00030 2.08831 A13 2.09420 -0.00002 0.00000 0.00011 0.00011 2.09431 A14 2.11616 0.00001 0.00000 -0.00030 -0.00030 2.11586 A15 1.73479 0.00002 0.00000 -0.00067 -0.00068 1.73411 A16 2.00220 0.00002 0.00000 0.00088 0.00088 2.00307 A17 1.77399 0.00000 0.00000 -0.00079 -0.00079 1.77321 A18 1.55150 -0.00004 0.00000 -0.00021 -0.00021 1.55128 A19 1.58894 -0.00002 0.00000 -0.00427 -0.00425 1.58469 A20 1.57216 0.00006 0.00000 0.00236 0.00237 1.57453 A21 1.91912 -0.00007 0.00000 -0.00090 -0.00092 1.91820 A22 2.01251 -0.00004 0.00000 -0.00125 -0.00125 2.01126 A23 2.09271 0.00008 0.00000 0.00347 0.00346 2.09618 A24 2.09489 -0.00003 0.00000 -0.00114 -0.00114 2.09375 A25 1.91860 0.00005 0.00000 0.00086 0.00084 1.91943 A26 1.57525 0.00000 0.00000 -0.00210 -0.00209 1.57316 A27 1.58435 -0.00002 0.00000 0.00253 0.00254 1.58689 A28 2.09430 -0.00003 0.00000 -0.00036 -0.00036 2.09394 A29 2.09498 -0.00001 0.00000 -0.00074 -0.00074 2.09423 A30 2.01161 0.00002 0.00000 0.00060 0.00060 2.01221 D1 2.71702 0.00000 0.00000 -0.00115 -0.00115 2.71587 D2 -0.60461 0.00002 0.00000 -0.00006 -0.00006 -0.60468 D3 -0.01018 0.00000 0.00000 -0.00132 -0.00132 -0.01150 D4 2.95137 0.00003 0.00000 -0.00023 -0.00023 2.95114 D5 -1.91753 -0.00001 0.00000 -0.00295 -0.00296 -1.92048 D6 1.04403 0.00001 0.00000 -0.00186 -0.00187 1.04216 D7 1.22562 0.00006 0.00000 0.01173 0.01173 1.23736 D8 -3.04495 0.00003 0.00000 0.01048 0.01048 -3.03447 D9 -0.91213 0.00000 0.00000 0.01005 0.01005 -0.90208 D10 -2.93735 0.00006 0.00000 0.01246 0.01246 -2.92488 D11 -0.92473 0.00003 0.00000 0.01121 0.01121 -0.91352 D12 1.20808 0.00000 0.00000 0.01078 0.01078 1.21886 D13 -0.92876 0.00004 0.00000 0.01110 0.01110 -0.91765 D14 1.08386 0.00001 0.00000 0.00985 0.00985 1.09371 D15 -3.06652 -0.00001 0.00000 0.00943 0.00942 -3.05710 D16 0.00087 0.00001 0.00000 -0.00085 -0.00085 0.00002 D17 -2.96284 -0.00001 0.00000 -0.00216 -0.00216 -2.96500 D18 2.96463 0.00004 0.00000 0.00021 0.00020 2.96483 D19 0.00092 0.00001 0.00000 -0.00111 -0.00111 -0.00019 D20 -2.95123 0.00001 0.00000 0.00086 0.00086 -2.95037 D21 0.60603 -0.00002 0.00000 -0.00125 -0.00125 0.60478 D22 -1.04237 0.00001 0.00000 -0.00052 -0.00051 -1.04288 D23 0.01029 0.00003 0.00000 0.00218 0.00218 0.01247 D24 -2.71563 0.00000 0.00000 0.00007 0.00007 -2.71556 D25 1.91915 0.00004 0.00000 0.00080 0.00081 1.91996 D26 0.89764 0.00003 0.00000 0.00890 0.00891 0.90655 D27 3.03102 0.00001 0.00000 0.00780 0.00781 3.03883 D28 -1.24044 0.00004 0.00000 0.00839 0.00839 -1.23204 D29 3.05244 0.00001 0.00000 0.00851 0.00852 3.06096 D30 -1.09736 -0.00001 0.00000 0.00741 0.00741 -1.08995 D31 0.91436 0.00002 0.00000 0.00800 0.00800 0.92236 D32 -1.22316 0.00002 0.00000 0.00930 0.00931 -1.21385 D33 0.91022 0.00001 0.00000 0.00820 0.00821 0.91843 D34 2.92195 0.00003 0.00000 0.00879 0.00879 2.93074 D35 0.00840 0.00000 0.00000 -0.01092 -0.01092 -0.00252 D36 -1.77882 -0.00003 0.00000 -0.00867 -0.00867 -1.78749 D37 1.80741 0.00001 0.00000 -0.00752 -0.00752 1.79989 D38 -1.79561 0.00003 0.00000 -0.00670 -0.00669 -1.80230 D39 2.70036 0.00001 0.00000 -0.00445 -0.00444 2.69592 D40 0.00340 0.00004 0.00000 -0.00330 -0.00329 0.00011 D41 1.79237 0.00001 0.00000 -0.00912 -0.00912 1.78325 D42 0.00515 -0.00002 0.00000 -0.00687 -0.00687 -0.00172 D43 -2.69181 0.00001 0.00000 -0.00572 -0.00572 -2.69753 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.017822 0.001800 NO RMS Displacement 0.005282 0.001200 NO Predicted change in Energy=-2.309431D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392790 -0.603277 -0.013031 2 6 0 -0.947756 0.085106 -1.125522 3 1 0 -0.889315 -1.519621 0.331053 4 1 0 -2.436925 -0.502115 0.314328 5 1 0 -1.647677 0.725220 -1.686257 6 6 0 0.413026 0.158113 -1.434971 7 6 0 1.361489 -0.455600 -0.639277 8 1 0 0.733583 0.852816 -2.227874 9 1 0 2.428391 -0.240759 -0.791302 10 1 0 1.150809 -1.410394 -0.133342 11 6 0 -0.365334 0.474726 1.495373 12 1 0 -1.016075 1.346858 1.336809 13 1 0 -0.717216 -0.241616 2.252775 14 6 0 0.980818 0.548596 1.187270 15 1 0 1.699063 -0.107775 1.700836 16 1 0 1.401848 1.480551 0.783174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381869 0.000000 3 H 1.100712 2.167989 0.000000 4 H 1.098916 2.153049 1.852213 0.000000 5 H 2.151640 1.101843 3.111907 2.476207 0.000000 6 C 2.421280 1.397432 2.762196 3.408544 2.152035 7 C 2.828435 2.421035 2.672041 3.916564 3.397880 8 H 3.398117 2.152082 3.848424 4.283778 2.445411 9 H 3.916446 3.408264 3.728585 4.996201 4.283503 10 H 2.671293 2.761325 2.095161 3.727896 3.847586 11 C 2.119679 2.712953 2.368041 2.576931 3.439465 12 H 2.401460 2.767628 3.040447 2.546171 3.150283 13 H 2.391877 3.401880 2.314287 2.604387 4.161310 14 C 2.898543 3.046839 2.916852 3.680623 3.898377 15 H 3.569652 3.877003 3.251048 4.379989 4.833937 16 H 3.575791 3.333321 3.801956 4.345913 3.996025 6 7 8 9 10 6 C 0.000000 7 C 1.381794 0.000000 8 H 1.101846 2.151711 0.000000 9 H 2.152929 1.098885 2.476291 0.000000 10 H 2.167666 1.100903 3.111794 1.852883 0.000000 11 C 3.048443 2.898993 3.900403 3.680449 2.916348 12 H 3.337396 3.578629 4.001543 4.348992 3.802522 13 H 3.877718 3.568020 4.835164 4.377357 3.247940 14 C 2.711275 2.118866 3.437569 2.575519 2.368662 15 H 3.399687 2.389784 4.158082 2.600068 2.315515 16 H 2.765280 2.402847 3.147544 2.548660 3.043121 11 12 13 14 15 11 C 0.000000 12 H 1.099646 0.000000 13 H 1.100284 1.857838 0.000000 14 C 1.382935 2.155729 2.154775 0.000000 15 H 2.154822 3.101685 2.482128 1.100204 0.000000 16 H 2.154494 2.484097 3.100971 1.099591 1.858284 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 0.380308 -1.415296 0.511424 2 6 0 1.253940 -0.701432 -0.286529 3 1 0 0.086111 -1.048700 1.506725 4 1 0 0.266432 -2.498944 0.368758 5 1 0 1.841437 -1.226538 -1.056704 6 6 0 1.257229 0.695996 -0.286107 7 6 0 0.386892 1.413132 0.512382 8 1 0 1.847321 1.218866 -1.055823 9 1 0 0.277400 2.497245 0.370049 10 1 0 0.091523 1.046454 1.507516 11 6 0 -1.458751 -0.687930 -0.251360 12 1 0 -1.306015 -1.241005 -1.189443 13 1 0 -2.004650 -1.234680 0.532018 14 6 0 -1.453842 0.694996 -0.252848 15 1 0 -1.997087 1.247433 0.528271 16 1 0 -1.297133 1.243073 -1.193143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772894 3.8571047 2.4533978 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 142.1953723788 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000016 0.000120 0.003226 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655291835 A.U. after 11 cycles NFock= 10 Conv=0.75D-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 -0.000058658 -0.000018252 0.000024249 2 6 -0.000056378 -0.000003423 0.000054366 3 1 0.000047786 -0.000030532 -0.000033029 4 1 0.000008752 0.000021043 -0.000009567 5 1 0.000000359 0.000009924 0.000002089 6 6 -0.000055475 0.000032659 -0.000056774 7 6 0.000050142 -0.000068507 0.000108613 8 1 -0.000001671 0.000015752 0.000016478 9 1 0.000007620 -0.000047118 -0.000015277 10 1 0.000043119 0.000073168 -0.000032638 11 6 -0.000073534 -0.000122386 -0.000048901 12 1 0.000129119 0.000036888 -0.000031116 13 1 -0.000001735 0.000004410 -0.000023711 14 6 -0.000100811 0.000088795 0.000069371 15 1 0.000025592 0.000003160 0.000019517 16 1 0.000035774 0.000004420 -0.000043669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129119 RMS 0.000050557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100905 RMS 0.000030328 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 4 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04412 0.00117 0.00905 0.01543 0.01688 Eigenvalues --- 0.01830 0.02075 0.02336 0.02621 0.03076 Eigenvalues --- 0.03316 0.03779 0.03982 0.04344 0.04594 Eigenvalues --- 0.04742 0.05144 0.05290 0.05608 0.06181 Eigenvalues --- 0.06457 0.07707 0.11917 0.12072 0.12202 Eigenvalues --- 0.12843 0.14500 0.15890 0.28077 0.29207 Eigenvalues --- 0.34544 0.34631 0.34846 0.35408 0.36028 Eigenvalues --- 0.36131 0.36681 0.37610 0.53044 0.58952 Eigenvalues --- 0.63504 0.72106 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D2 D39 1 0.49476 0.46145 -0.23422 0.23061 0.20885 D43 A5 A18 D24 D38 1 -0.20657 -0.19977 -0.19345 -0.16689 0.16278 RFO step: Lambda0=2.132003642D-08 Lambda=-1.41796629D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104360 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61135 -0.00004 0.00000 -0.00011 -0.00011 2.61125 R2 2.08004 0.00004 0.00000 0.00022 0.00022 2.08026 R3 2.07665 -0.00001 0.00000 -0.00007 -0.00007 2.07658 R4 4.00561 -0.00002 0.00000 -0.00076 -0.00076 4.00485 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08219 R6 2.64076 0.00004 0.00000 0.00008 0.00008 2.64085 R7 2.61121 0.00010 0.00000 0.00010 0.00010 2.61132 R8 2.08219 0.00000 0.00000 0.00000 0.00000 2.08219 R9 2.07659 0.00000 0.00000 0.00002 0.00002 2.07661 R10 2.08041 -0.00009 0.00000 -0.00031 -0.00031 2.08010 R11 4.00408 0.00000 0.00000 0.00117 0.00117 4.00525 R12 2.07803 -0.00004 0.00000 -0.00005 -0.00005 2.07798 R13 2.07924 -0.00002 0.00000 -0.00015 -0.00015 2.07908 R14 2.61337 -0.00004 0.00000 -0.00011 -0.00011 2.61326 R15 2.07908 0.00002 0.00000 0.00006 0.00006 2.07914 R16 2.07793 0.00003 0.00000 0.00008 0.00008 2.07800 A1 2.11656 0.00000 0.00000 -0.00039 -0.00039 2.11617 A2 2.09435 -0.00001 0.00000 -0.00017 -0.00017 2.09418 A3 1.73498 -0.00007 0.00000 -0.00127 -0.00127 1.73371 A4 2.00217 0.00002 0.00000 0.00079 0.00079 2.00296 A5 1.55001 0.00003 0.00000 0.00104 0.00104 1.55105 A6 1.77395 0.00003 0.00000 -0.00023 -0.00023 1.77372 A7 2.08809 -0.00001 0.00000 0.00014 0.00014 2.08822 A8 2.11520 0.00002 0.00000 -0.00008 -0.00008 2.11512 A9 2.06636 -0.00002 0.00000 -0.00004 -0.00004 2.06632 A10 2.11493 0.00002 0.00000 0.00030 0.00030 2.11523 A11 2.06643 -0.00001 0.00000 -0.00012 -0.00012 2.06631 A12 2.08831 -0.00001 0.00000 -0.00018 -0.00018 2.08813 A13 2.09431 0.00002 0.00000 -0.00009 -0.00009 2.09421 A14 2.11586 0.00000 0.00000 0.00090 0.00090 2.11676 A15 1.73411 -0.00006 0.00000 -0.00079 -0.00079 1.73332 A16 2.00307 -0.00002 0.00000 -0.00064 -0.00064 2.00243 A17 1.77321 0.00003 0.00000 0.00108 0.00108 1.77429 A18 1.55128 0.00003 0.00000 -0.00063 -0.00063 1.55066 A19 1.58469 0.00000 0.00000 0.00106 0.00106 1.58575 A20 1.57453 -0.00004 0.00000 -0.00100 -0.00100 1.57352 A21 1.91820 0.00009 0.00000 0.00100 0.00100 1.91919 A22 2.01126 0.00005 0.00000 0.00092 0.00092 2.01217 A23 2.09618 -0.00008 0.00000 -0.00177 -0.00177 2.09441 A24 2.09375 0.00001 0.00000 0.00047 0.00047 2.09422 A25 1.91943 -0.00003 0.00000 -0.00085 -0.00085 1.91859 A26 1.57316 0.00001 0.00000 0.00019 0.00019 1.57335 A27 1.58689 0.00000 0.00000 -0.00080 -0.00080 1.58608 A28 2.09394 0.00001 0.00000 0.00030 0.00030 2.09424 A29 2.09423 0.00002 0.00000 0.00069 0.00069 2.09492 A30 2.01221 -0.00001 0.00000 -0.00039 -0.00039 2.01181 D1 2.71587 0.00000 0.00000 0.00042 0.00042 2.71628 D2 -0.60468 0.00000 0.00000 0.00055 0.00055 -0.60413 D3 -0.01150 -0.00002 0.00000 -0.00042 -0.00042 -0.01191 D4 2.95114 -0.00002 0.00000 -0.00028 -0.00028 2.95086 D5 -1.92048 0.00000 0.00000 0.00078 0.00078 -1.91971 D6 1.04216 -0.00001 0.00000 0.00091 0.00091 1.04307 D7 1.23736 -0.00007 0.00000 -0.00267 -0.00267 1.23469 D8 -3.03447 -0.00002 0.00000 -0.00176 -0.00176 -3.03622 D9 -0.90208 0.00000 0.00000 -0.00145 -0.00145 -0.90353 D10 -2.92488 -0.00007 0.00000 -0.00297 -0.00297 -2.92785 D11 -0.91352 -0.00002 0.00000 -0.00206 -0.00206 -0.91558 D12 1.21886 0.00000 0.00000 -0.00175 -0.00175 1.21711 D13 -0.91765 -0.00004 0.00000 -0.00195 -0.00195 -0.91961 D14 1.09371 0.00001 0.00000 -0.00104 -0.00104 1.09267 D15 -3.05710 0.00003 0.00000 -0.00073 -0.00073 -3.05783 D16 0.00002 -0.00002 0.00000 -0.00026 -0.00026 -0.00024 D17 -2.96500 -0.00001 0.00000 -0.00028 -0.00028 -2.96528 D18 2.96483 -0.00002 0.00000 -0.00011 -0.00012 2.96471 D19 -0.00019 -0.00001 0.00000 -0.00013 -0.00013 -0.00033 D20 -2.95037 -0.00002 0.00000 -0.00117 -0.00117 -2.95154 D21 0.60478 -0.00001 0.00000 -0.00147 -0.00147 0.60331 D22 -1.04288 -0.00001 0.00000 -0.00042 -0.00042 -1.04330 D23 0.01247 -0.00003 0.00000 -0.00115 -0.00115 0.01133 D24 -2.71556 -0.00002 0.00000 -0.00145 -0.00145 -2.71701 D25 1.91996 -0.00002 0.00000 -0.00040 -0.00040 1.91957 D26 0.90655 -0.00001 0.00000 -0.00056 -0.00056 0.90598 D27 3.03883 0.00000 0.00000 -0.00035 -0.00035 3.03848 D28 -1.23204 -0.00002 0.00000 -0.00075 -0.00075 -1.23279 D29 3.06096 0.00000 0.00000 -0.00058 -0.00058 3.06037 D30 -1.08995 0.00001 0.00000 -0.00037 -0.00037 -1.09032 D31 0.92236 0.00000 0.00000 -0.00077 -0.00077 0.92160 D32 -1.21385 -0.00001 0.00000 -0.00130 -0.00130 -1.21515 D33 0.91843 -0.00001 0.00000 -0.00108 -0.00108 0.91734 D34 2.93074 -0.00002 0.00000 -0.00148 -0.00148 2.92926 D35 -0.00252 -0.00001 0.00000 0.00103 0.00103 -0.00149 D36 -1.78749 -0.00001 0.00000 0.00121 0.00121 -1.78628 D37 1.79989 -0.00003 0.00000 -0.00021 -0.00021 1.79967 D38 -1.80230 -0.00003 0.00000 -0.00009 -0.00009 -1.80239 D39 2.69592 -0.00002 0.00000 0.00009 0.00009 2.69601 D40 0.00011 -0.00004 0.00000 -0.00133 -0.00133 -0.00122 D41 1.78325 0.00001 0.00000 0.00066 0.00066 1.78391 D42 -0.00172 0.00001 0.00000 0.00084 0.00084 -0.00088 D43 -2.69753 -0.00001 0.00000 -0.00058 -0.00058 -2.69810 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003888 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-6.983636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392900 -0.604210 -0.012882 2 6 0 -0.948059 0.085229 -1.124727 3 1 0 -0.888765 -1.520703 0.330210 4 1 0 -2.436899 -0.502996 0.314778 5 1 0 -1.647975 0.725876 -1.684861 6 6 0 0.412736 0.158413 -1.434280 7 6 0 1.361602 -0.455806 -0.639361 8 1 0 0.733110 0.853708 -2.226740 9 1 0 2.428473 -0.241490 -0.792414 10 1 0 1.151684 -1.410173 -0.132656 11 6 0 -0.365682 0.474812 1.494390 12 1 0 -1.014727 1.347978 1.334752 13 1 0 -0.718685 -0.241021 2.251633 14 6 0 0.980717 0.548761 1.187658 15 1 0 1.698711 -0.107688 1.701540 16 1 0 1.402599 1.480137 0.783003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381813 0.000000 3 H 1.100829 2.167804 0.000000 4 H 1.098881 2.152865 1.852750 0.000000 5 H 2.151675 1.101845 3.111918 2.476102 0.000000 6 C 2.421216 1.397477 2.761659 3.408384 2.152054 7 C 2.828741 2.421328 2.671745 3.916786 3.398087 8 H 3.398030 2.152051 3.847895 4.283563 2.445310 9 H 3.916903 3.408540 3.728370 4.996609 4.283654 10 H 2.671859 2.762128 2.095207 3.728417 3.848394 11 C 2.119277 2.711219 2.368757 2.576341 3.437288 12 H 2.402118 2.765504 3.042088 2.547356 3.147392 13 H 2.390502 3.399832 2.314818 2.602364 4.158661 14 C 2.899086 3.046664 2.917681 3.680790 3.897789 15 H 3.569851 3.876905 3.251490 4.379800 4.833513 16 H 3.576695 3.333285 3.802684 4.346699 3.995656 6 7 8 9 10 6 C 0.000000 7 C 1.381849 0.000000 8 H 1.101847 2.151650 0.000000 9 H 2.152931 1.098896 2.476086 0.000000 10 H 2.168117 1.100742 3.112161 1.852374 0.000000 11 C 3.046826 2.898697 3.898424 3.681014 2.915964 12 H 3.334705 3.577386 3.997932 4.348203 3.801845 13 H 3.876289 3.568132 4.833422 4.378450 3.248082 14 C 2.711003 2.119487 3.436919 2.577048 2.368519 15 H 3.399693 2.390533 4.157890 2.601973 2.315164 16 H 2.764621 2.402638 3.146296 2.549187 3.042249 11 12 13 14 15 11 C 0.000000 12 H 1.099620 0.000000 13 H 1.100203 1.858287 0.000000 14 C 1.382875 2.154573 2.154940 0.000000 15 H 2.154979 3.101007 2.482777 1.100234 0.000000 16 H 2.154893 2.483014 3.101468 1.099632 1.858112 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 0.384240 -1.414386 0.512099 2 6 0 1.255094 -0.698405 -0.286896 3 1 0 0.090079 -1.047814 1.507547 4 1 0 0.272888 -2.498250 0.369346 5 1 0 1.843191 -1.221974 -1.057662 6 6 0 1.254748 0.699072 -0.286525 7 6 0 0.383385 1.414355 0.512602 8 1 0 1.842840 1.223336 -1.056825 9 1 0 0.272075 2.498359 0.370766 10 1 0 0.088186 1.047392 1.507503 11 6 0 -1.455885 -0.691752 -0.251493 12 1 0 -1.301323 -1.242386 -1.190683 13 1 0 -1.999893 -1.241055 0.531301 14 6 0 -1.456032 0.691123 -0.252709 15 1 0 -2.000852 1.241720 0.528654 16 1 0 -1.300485 1.240628 -1.192411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759316 3.8586463 2.4541860 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 142.1995213253 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.000072 -0.001328 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654777376 A.U. after 11 cycles NFock= 10 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 0.000002506 -0.000022381 -0.000030542 2 6 -0.000024883 -0.000021994 -0.000012112 3 1 -0.000027991 0.000041708 -0.000009468 4 1 -0.000004455 -0.000033085 0.000009748 5 1 0.000002447 0.000010276 0.000008352 6 6 0.000071052 -0.000068560 -0.000010488 7 6 -0.000005642 0.000045412 -0.000062035 8 1 0.000001244 0.000008555 0.000008644 9 1 0.000001415 0.000007566 0.000008794 10 1 -0.000039494 -0.000007635 -0.000027073 11 6 0.000070515 0.000057851 0.000040498 12 1 -0.000024979 -0.000005875 -0.000010745 13 1 -0.000001799 0.000012600 0.000026296 14 6 0.000010816 -0.000025030 0.000059270 15 1 -0.000003930 0.000000082 0.000000695 16 1 -0.000026822 0.000000509 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071052 RMS 0.000029478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068775 RMS 0.000017074 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 4 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05071 -0.00111 0.00919 0.01541 0.01769 Eigenvalues --- 0.01976 0.02054 0.02341 0.02765 0.03144 Eigenvalues --- 0.03326 0.03759 0.03975 0.04556 0.04690 Eigenvalues --- 0.04748 0.05212 0.05285 0.05519 0.06207 Eigenvalues --- 0.06550 0.07732 0.11922 0.12033 0.12219 Eigenvalues --- 0.13269 0.14502 0.15893 0.28163 0.29203 Eigenvalues --- 0.34543 0.34635 0.34845 0.35411 0.36028 Eigenvalues --- 0.36132 0.36683 0.37625 0.52965 0.58962 Eigenvalues --- 0.63590 0.72095 Eigenvectors required to have negative eigenvalues: R4 R11 D21 D2 D43 1 -0.48956 -0.47613 0.24122 -0.22911 0.21129 D39 A18 A5 D24 D38 1 -0.20380 0.19528 0.18715 0.18085 -0.15413 RFO step: Lambda0=5.907299944D-08 Lambda=-1.10603748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08269943 RMS(Int)= 0.00375910 Iteration 2 RMS(Cart)= 0.00468431 RMS(Int)= 0.00126300 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00126300 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00001 0.00000 0.00736 0.00807 2.61931 R2 2.08026 -0.00005 0.00000 -0.00639 -0.00639 2.07387 R3 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R4 4.00485 0.00007 0.00000 -0.03631 -0.03684 3.96801 R5 2.08219 0.00000 0.00000 -0.00099 -0.00099 2.08119 R6 2.64085 0.00003 0.00000 -0.00083 0.00031 2.64116 R7 2.61132 -0.00006 0.00000 0.00104 0.00149 2.61281 R8 2.08219 0.00000 0.00000 -0.00055 -0.00055 2.08164 R9 2.07661 0.00000 0.00000 -0.00069 -0.00069 2.07592 R10 2.08010 0.00000 0.00000 0.00407 0.00407 2.08417 R11 4.00525 0.00006 0.00000 -0.00917 -0.00944 3.99581 R12 2.07798 0.00001 0.00000 0.00262 0.00262 2.08060 R13 2.07908 0.00001 0.00000 0.00128 0.00128 2.08036 R14 2.61326 -0.00002 0.00000 0.00701 0.00591 2.61916 R15 2.07914 0.00000 0.00000 -0.00226 -0.00226 2.07688 R16 2.07800 -0.00001 0.00000 -0.00023 -0.00023 2.07777 A1 2.11617 0.00000 0.00000 -0.00902 -0.00918 2.10699 A2 2.09418 0.00001 0.00000 0.01556 0.01618 2.11036 A3 1.73371 0.00001 0.00000 -0.00606 -0.00875 1.72496 A4 2.00296 -0.00001 0.00000 -0.01362 -0.01388 1.98908 A5 1.55105 -0.00001 0.00000 0.01468 0.01505 1.56610 A6 1.77372 0.00000 0.00000 0.00779 0.00941 1.78313 A7 2.08822 0.00000 0.00000 0.00161 0.00199 2.09021 A8 2.11512 0.00000 0.00000 -0.00912 -0.01000 2.10512 A9 2.06632 0.00000 0.00000 0.00490 0.00514 2.07147 A10 2.11523 -0.00001 0.00000 -0.00990 -0.01103 2.10420 A11 2.06631 0.00000 0.00000 0.00199 0.00231 2.06863 A12 2.08813 0.00000 0.00000 0.00423 0.00466 2.09279 A13 2.09421 0.00000 0.00000 0.00882 0.00921 2.10342 A14 2.11676 -0.00002 0.00000 -0.02763 -0.02820 2.08856 A15 1.73332 0.00003 0.00000 0.03674 0.03473 1.76805 A16 2.00243 0.00002 0.00000 0.00492 0.00464 2.00707 A17 1.77429 -0.00002 0.00000 -0.00446 -0.00346 1.77083 A18 1.55066 0.00000 0.00000 -0.00126 -0.00055 1.55011 A19 1.58575 0.00000 0.00000 0.04128 0.04340 1.62915 A20 1.57352 0.00002 0.00000 0.00354 0.00641 1.57994 A21 1.91919 -0.00002 0.00000 -0.02269 -0.02865 1.89054 A22 2.01217 -0.00001 0.00000 -0.00748 -0.00815 2.00402 A23 2.09441 0.00002 0.00000 -0.00725 -0.00673 2.08768 A24 2.09422 -0.00001 0.00000 0.00564 0.00622 2.10044 A25 1.91859 0.00001 0.00000 0.01479 0.00860 1.92718 A26 1.57335 0.00001 0.00000 0.04219 0.04404 1.61739 A27 1.58608 -0.00001 0.00000 -0.04574 -0.04300 1.54309 A28 2.09424 -0.00001 0.00000 -0.00105 -0.00079 2.09345 A29 2.09492 -0.00001 0.00000 -0.01363 -0.01373 2.08119 A30 2.01181 0.00001 0.00000 0.01059 0.01090 2.02272 D1 2.71628 0.00000 0.00000 0.02784 0.02835 2.74464 D2 -0.60413 0.00000 0.00000 0.01124 0.01112 -0.59301 D3 -0.01191 0.00002 0.00000 0.05088 0.05054 0.03862 D4 2.95086 0.00001 0.00000 0.03428 0.03331 2.98417 D5 -1.91971 0.00001 0.00000 0.03962 0.03888 -1.88083 D6 1.04307 0.00000 0.00000 0.02302 0.02164 1.06471 D7 1.23469 0.00001 0.00000 -0.15445 -0.15435 1.08034 D8 -3.03622 0.00000 0.00000 -0.16145 -0.16120 3.08576 D9 -0.90353 0.00000 0.00000 -0.15904 -0.15830 -1.06183 D10 -2.92785 0.00001 0.00000 -0.16143 -0.16170 -3.08955 D11 -0.91558 0.00000 0.00000 -0.16843 -0.16855 -1.08413 D12 1.21711 0.00000 0.00000 -0.16602 -0.16564 1.05147 D13 -0.91961 0.00000 0.00000 -0.17159 -0.17173 -1.09134 D14 1.09267 -0.00001 0.00000 -0.17859 -0.17859 0.91408 D15 -3.05783 -0.00002 0.00000 -0.17619 -0.17568 3.04968 D16 -0.00024 0.00001 0.00000 0.01957 0.01965 0.01941 D17 -2.96528 0.00002 0.00000 0.04300 0.04358 -2.92171 D18 2.96471 0.00000 0.00000 0.00287 0.00231 2.96703 D19 -0.00033 0.00001 0.00000 0.02630 0.02623 0.02591 D20 -2.95154 0.00001 0.00000 0.00406 0.00475 -2.94679 D21 0.60331 0.00002 0.00000 0.04208 0.04196 0.64526 D22 -1.04330 0.00001 0.00000 0.02655 0.02810 -1.01521 D23 0.01133 0.00000 0.00000 -0.01989 -0.01977 -0.00844 D24 -2.71701 0.00001 0.00000 0.01812 0.01745 -2.69956 D25 1.91957 0.00000 0.00000 0.00259 0.00358 1.92315 D26 0.90598 -0.00001 0.00000 -0.15070 -0.15167 0.75431 D27 3.03848 0.00000 0.00000 -0.13028 -0.13030 2.90818 D28 -1.23279 0.00001 0.00000 -0.11938 -0.12022 -1.35301 D29 3.06037 0.00000 0.00000 -0.12964 -0.13011 2.93026 D30 -1.09032 0.00000 0.00000 -0.10923 -0.10874 -1.19905 D31 0.92160 0.00001 0.00000 -0.09833 -0.09866 0.82294 D32 -1.21515 0.00002 0.00000 -0.12521 -0.12573 -1.34089 D33 0.91734 0.00002 0.00000 -0.10480 -0.10436 0.81298 D34 2.92926 0.00003 0.00000 -0.09390 -0.09428 2.83498 D35 -0.00149 0.00002 0.00000 0.18254 0.18164 0.18015 D36 -1.78628 0.00000 0.00000 0.12014 0.12034 -1.66594 D37 1.79967 0.00000 0.00000 0.12794 0.12672 1.92639 D38 -1.80239 0.00002 0.00000 0.14953 0.14988 -1.65250 D39 2.69601 0.00001 0.00000 0.08713 0.08858 2.78459 D40 -0.00122 0.00001 0.00000 0.09493 0.09496 0.09374 D41 1.78391 0.00002 0.00000 0.17460 0.17350 1.95741 D42 -0.00088 0.00000 0.00000 0.11219 0.11220 0.11132 D43 -2.69810 0.00001 0.00000 0.12000 0.11857 -2.57953 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.296345 0.001800 NO RMS Displacement 0.082971 0.001200 NO Predicted change in Energy=-3.260176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355759 -0.633081 0.010611 2 6 0 -0.960229 0.064332 -1.120049 3 1 0 -0.797519 -1.515239 0.349068 4 1 0 -2.399182 -0.606220 0.354275 5 1 0 -1.690696 0.683956 -1.663548 6 6 0 0.393626 0.181300 -1.446840 7 6 0 1.360918 -0.416270 -0.660108 8 1 0 0.687051 0.908228 -2.220726 9 1 0 2.423452 -0.178112 -0.805253 10 1 0 1.162015 -1.400423 -0.203756 11 6 0 -0.381380 0.528579 1.463266 12 1 0 -0.949087 1.437344 1.210148 13 1 0 -0.823068 -0.084202 2.264107 14 6 0 0.981644 0.481491 1.216394 15 1 0 1.610867 -0.245350 1.748992 16 1 0 1.493288 1.384497 0.853462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386081 0.000000 3 H 1.097446 2.163290 0.000000 4 H 1.098890 2.166531 1.841649 0.000000 5 H 2.156288 1.101320 3.112049 2.497622 0.000000 6 C 2.418208 1.397640 2.742692 3.415257 2.155000 7 C 2.806636 2.414591 2.623932 3.899155 3.395547 8 H 3.395227 2.153411 3.831577 4.295232 2.452432 9 H 3.892950 3.406930 3.673556 4.978512 4.290226 10 H 2.640824 2.736607 2.039257 3.691109 3.822772 11 C 2.099780 2.687770 2.364699 2.566935 3.393437 12 H 2.427125 2.704645 3.079315 2.647914 3.061977 13 H 2.379764 3.390190 2.390794 2.530632 4.095036 14 C 2.856508 3.066571 2.811514 3.654635 3.934013 15 H 3.460228 3.864950 3.061492 4.260981 4.838322 16 H 3.591391 3.414283 3.729703 4.400394 4.118719 6 7 8 9 10 6 C 0.000000 7 C 1.382639 0.000000 8 H 1.101554 2.154976 0.000000 9 H 2.158936 1.098528 2.489737 0.000000 10 H 2.153492 1.102894 3.102197 1.856627 0.000000 11 C 3.031494 2.904661 3.854539 3.675958 2.980281 12 H 3.231116 3.502837 3.837682 4.248006 3.809041 13 H 3.914329 3.664846 4.835194 4.468744 3.429773 14 C 2.743847 2.114493 3.476015 2.569229 2.364521 15 H 3.446310 2.428055 4.235899 2.681227 2.312766 16 H 2.819278 2.356094 3.213640 2.461358 2.997204 11 12 13 14 15 11 C 0.000000 12 H 1.101006 0.000000 13 H 1.100880 1.855213 0.000000 14 C 1.386000 2.154395 2.162105 0.000000 15 H 2.156305 3.110495 2.493061 1.099037 0.000000 16 H 2.149148 2.468849 3.084234 1.099508 1.863384 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 0.297282 -1.398753 0.545794 2 6 0 1.226569 -0.761861 -0.261682 3 1 0 0.003243 -0.966503 1.510723 4 1 0 0.137743 -2.483727 0.475537 5 1 0 1.788955 -1.341765 -1.010240 6 6 0 1.294961 0.633457 -0.304202 7 6 0 0.451764 1.402762 0.476107 8 1 0 1.889943 1.106896 -1.101241 9 1 0 0.375225 2.486473 0.313392 10 1 0 0.188092 1.064274 1.492118 11 6 0 -1.457660 -0.636508 -0.319213 12 1 0 -1.249064 -1.091984 -1.299644 13 1 0 -2.070442 -1.253390 0.355983 14 6 0 -1.444234 0.743219 -0.188179 15 1 0 -1.962654 1.219210 0.655951 16 1 0 -1.313140 1.366623 -1.084337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143981 3.8538378 2.4669511 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 142.3288481337 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 0.001655 0.002095 0.021248 Ang= 2.45 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) = 0.112312193803 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285551 0.003085708 0.002555326 2 6 0.002180804 0.001268676 -0.000069868 3 1 0.000802421 -0.002953600 0.000699080 4 1 -0.000108190 0.001718708 -0.000990775 5 1 -0.000133136 -0.000784656 -0.000531838 6 6 -0.005075431 0.004104546 0.000983312 7 6 0.001123704 -0.003694377 0.004616782 8 1 -0.000015506 -0.000813551 -0.000714451 9 1 -0.000255564 0.000186973 -0.000104272 10 1 0.002041271 0.000296694 0.000279544 11 6 -0.004134845 -0.002915843 -0.002267562 12 1 0.000431129 -0.000236420 0.000677435 13 1 0.000487042 -0.000769628 -0.000800618 14 6 0.000839301 0.000822543 -0.005242209 15 1 0.000374186 0.000236094 0.000170077 16 1 0.001157263 0.000448132 0.000740038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005242209 RMS 0.001972340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004212489 RMS 0.001021009 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 9 10 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05822 0.00188 0.00911 0.01564 0.01788 Eigenvalues --- 0.02000 0.02117 0.02338 0.02770 0.03171 Eigenvalues --- 0.03317 0.03794 0.04062 0.04488 0.04725 Eigenvalues --- 0.04911 0.05202 0.05313 0.05542 0.06220 Eigenvalues --- 0.06611 0.07717 0.11862 0.12126 0.12179 Eigenvalues --- 0.13040 0.14500 0.15845 0.28225 0.29241 Eigenvalues --- 0.34543 0.34638 0.34840 0.35411 0.36026 Eigenvalues --- 0.36135 0.36681 0.37621 0.52962 0.58916 Eigenvalues --- 0.63509 0.71999 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D21 A18 1 -0.50254 -0.49746 0.23669 0.21728 0.19752 D2 D39 A5 D24 D38 1 -0.19686 -0.18197 0.15980 0.14238 -0.14152 RFO step: Lambda0=2.934537092D-04 Lambda=-1.21836442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05197963 RMS(Int)= 0.00147112 Iteration 2 RMS(Cart)= 0.00182092 RMS(Int)= 0.00051493 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00051493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61931 -0.00025 0.00000 -0.00812 -0.00769 2.61162 R2 2.07387 0.00300 0.00000 0.00673 0.00673 2.08060 R3 2.07660 -0.00017 0.00000 -0.00024 -0.00024 2.07636 R4 3.96801 -0.00399 0.00000 0.03023 0.02997 3.99798 R5 2.08119 -0.00009 0.00000 0.00073 0.00073 2.08192 R6 2.64116 -0.00214 0.00000 -0.00084 -0.00030 2.64085 R7 2.61281 0.00421 0.00000 -0.00145 -0.00133 2.61148 R8 2.08164 -0.00004 0.00000 0.00069 0.00069 2.08232 R9 2.07592 -0.00019 0.00000 0.00073 0.00073 2.07665 R10 2.08417 -0.00052 0.00000 -0.00437 -0.00437 2.07980 R11 3.99581 -0.00331 0.00000 0.01695 0.01684 4.01266 R12 2.08060 -0.00057 0.00000 -0.00219 -0.00219 2.07842 R13 2.08036 -0.00035 0.00000 -0.00121 -0.00121 2.07916 R14 2.61916 0.00211 0.00000 -0.00468 -0.00520 2.61396 R15 2.07688 0.00014 0.00000 0.00179 0.00179 2.07867 R16 2.07777 0.00066 0.00000 0.00042 0.00042 2.07819 A1 2.10699 0.00015 0.00000 0.00621 0.00614 2.11313 A2 2.11036 -0.00055 0.00000 -0.01291 -0.01270 2.09766 A3 1.72496 -0.00097 0.00000 0.00062 -0.00047 1.72449 A4 1.98908 0.00037 0.00000 0.01305 0.01295 2.00203 A5 1.56610 0.00069 0.00000 -0.00841 -0.00819 1.55791 A6 1.78313 0.00051 0.00000 -0.00610 -0.00557 1.77755 A7 2.09021 0.00000 0.00000 -0.00112 -0.00102 2.08919 A8 2.10512 0.00019 0.00000 0.00790 0.00761 2.11273 A9 2.07147 -0.00012 0.00000 -0.00443 -0.00437 2.06710 A10 2.10420 0.00115 0.00000 0.01328 0.01263 2.11683 A11 2.06863 -0.00049 0.00000 -0.00351 -0.00333 2.06530 A12 2.09279 -0.00052 0.00000 -0.00559 -0.00540 2.08739 A13 2.10342 -0.00009 0.00000 -0.01070 -0.01059 2.09283 A14 2.08856 0.00111 0.00000 0.02917 0.02868 2.11724 A15 1.76805 -0.00189 0.00000 -0.02855 -0.02915 1.73890 A16 2.00707 -0.00072 0.00000 -0.00424 -0.00441 2.00266 A17 1.77083 0.00071 0.00000 0.00268 0.00276 1.77359 A18 1.55011 0.00062 0.00000 -0.00345 -0.00289 1.54722 A19 1.62915 -0.00058 0.00000 -0.03244 -0.03165 1.59750 A20 1.57994 -0.00063 0.00000 -0.01288 -0.01166 1.56828 A21 1.89054 0.00146 0.00000 0.02583 0.02345 1.91399 A22 2.00402 0.00031 0.00000 0.00814 0.00763 2.01166 A23 2.08768 -0.00064 0.00000 0.00305 0.00336 2.09104 A24 2.10044 0.00020 0.00000 -0.00305 -0.00276 2.09768 A25 1.92718 -0.00044 0.00000 -0.00318 -0.00561 1.92157 A26 1.61739 -0.00047 0.00000 -0.03300 -0.03237 1.58503 A27 1.54309 0.00111 0.00000 0.02576 0.02683 1.56992 A28 2.09345 0.00036 0.00000 0.00034 0.00055 2.09400 A29 2.08119 0.00001 0.00000 0.01373 0.01350 2.09469 A30 2.02272 -0.00048 0.00000 -0.00995 -0.00981 2.01291 D1 2.74464 -0.00067 0.00000 -0.01731 -0.01711 2.72753 D2 -0.59301 -0.00026 0.00000 -0.00395 -0.00393 -0.59693 D3 0.03862 -0.00067 0.00000 -0.03758 -0.03771 0.00091 D4 2.98417 -0.00026 0.00000 -0.02423 -0.02453 2.95964 D5 -1.88083 -0.00041 0.00000 -0.02558 -0.02582 -1.90665 D6 1.06471 -0.00001 0.00000 -0.01223 -0.01264 1.05207 D7 1.08034 -0.00010 0.00000 0.09422 0.09411 1.17445 D8 3.08576 0.00015 0.00000 0.10029 0.10045 -3.09698 D9 -1.06183 0.00044 0.00000 0.09759 0.09789 -0.96394 D10 -3.08955 0.00009 0.00000 0.09908 0.09886 -2.99069 D11 -1.08413 0.00033 0.00000 0.10515 0.10520 -0.97894 D12 1.05147 0.00062 0.00000 0.10245 0.10264 1.15410 D13 -1.09134 0.00068 0.00000 0.10995 0.10977 -0.98157 D14 0.91408 0.00092 0.00000 0.11601 0.11611 1.03018 D15 3.04968 0.00121 0.00000 0.11331 0.11355 -3.11996 D16 0.01941 -0.00009 0.00000 -0.01013 -0.01007 0.00934 D17 -2.92171 -0.00075 0.00000 -0.03302 -0.03288 -2.95458 D18 2.96703 0.00033 0.00000 0.00343 0.00330 2.97032 D19 0.02591 -0.00034 0.00000 -0.01946 -0.01951 0.00640 D20 -2.94679 0.00002 0.00000 -0.00117 -0.00108 -2.94788 D21 0.64526 -0.00059 0.00000 -0.03621 -0.03645 0.60882 D22 -1.01521 -0.00048 0.00000 -0.02265 -0.02207 -1.03728 D23 -0.00844 0.00070 0.00000 0.02231 0.02227 0.01384 D24 -2.69956 0.00009 0.00000 -0.01273 -0.01309 -2.71265 D25 1.92315 0.00020 0.00000 0.00083 0.00129 1.92444 D26 0.75431 0.00037 0.00000 0.09453 0.09390 0.84821 D27 2.90818 0.00041 0.00000 0.07822 0.07808 2.98626 D28 -1.35301 -0.00002 0.00000 0.06952 0.06903 -1.28398 D29 2.93026 -0.00018 0.00000 0.07291 0.07261 3.00288 D30 -1.19905 -0.00014 0.00000 0.05660 0.05679 -1.14226 D31 0.82294 -0.00057 0.00000 0.04790 0.04774 0.87068 D32 -1.34089 -0.00073 0.00000 0.06803 0.06767 -1.27321 D33 0.81298 -0.00069 0.00000 0.05172 0.05185 0.86484 D34 2.83498 -0.00112 0.00000 0.04302 0.04280 2.87778 D35 0.18015 -0.00114 0.00000 -0.11257 -0.11305 0.06709 D36 -1.66594 -0.00043 0.00000 -0.06834 -0.06835 -1.73430 D37 1.92639 -0.00003 0.00000 -0.07605 -0.07661 1.84979 D38 -1.65250 -0.00109 0.00000 -0.09095 -0.09087 -1.74338 D39 2.78459 -0.00038 0.00000 -0.04672 -0.04617 2.73842 D40 0.09374 0.00002 0.00000 -0.05443 -0.05442 0.03932 D41 1.95741 -0.00086 0.00000 -0.11279 -0.11327 1.84414 D42 0.11132 -0.00015 0.00000 -0.06856 -0.06857 0.04275 D43 -2.57953 0.00024 0.00000 -0.07627 -0.07682 -2.65636 Item Value Threshold Converged? Maximum Force 0.004212 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.188712 0.001800 NO RMS Displacement 0.051836 0.001200 NO Predicted change in Energy=-5.879768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384006 -0.617505 -0.004680 2 6 0 -0.954516 0.077640 -1.119247 3 1 0 -0.859590 -1.523251 0.337118 4 1 0 -2.428603 -0.538918 0.326858 5 1 0 -1.664179 0.712082 -1.673878 6 6 0 0.404177 0.166913 -1.433779 7 6 0 1.363984 -0.444376 -0.649663 8 1 0 0.713468 0.873520 -2.220717 9 1 0 2.427075 -0.213737 -0.805401 10 1 0 1.169354 -1.407861 -0.154593 11 6 0 -0.371558 0.496521 1.481867 12 1 0 -0.991142 1.382862 1.281407 13 1 0 -0.761390 -0.184064 2.253468 14 6 0 0.982366 0.525996 1.200094 15 1 0 1.666936 -0.160681 1.719520 16 1 0 1.443566 1.445686 0.811667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382009 0.000000 3 H 1.101005 2.166301 0.000000 4 H 1.098761 2.155063 1.852247 0.000000 5 H 2.152329 1.101704 3.112584 2.480381 0.000000 6 C 2.419759 1.397479 2.754966 3.409206 2.152429 7 C 2.827972 2.422489 2.661201 3.917429 3.399438 8 H 3.396082 2.151472 3.842075 4.284592 2.445056 9 H 3.915166 3.408601 3.717841 4.996535 4.283661 10 H 2.677084 2.765519 2.090863 3.732580 3.851142 11 C 2.115638 2.698351 2.372362 2.576356 3.417025 12 H 2.410360 2.732781 3.058510 2.582769 3.104293 13 H 2.382174 3.388362 2.339971 2.572420 4.128214 14 C 2.891158 3.054813 2.887377 3.678491 3.911335 15 H 3.534091 3.871357 3.186058 4.342350 4.834582 16 H 3.594210 3.369092 3.787388 4.378057 4.046503 6 7 8 9 10 6 C 0.000000 7 C 1.381934 0.000000 8 H 1.101919 2.151332 0.000000 9 H 2.152178 1.098914 2.474207 0.000000 10 H 2.168346 1.100581 3.111494 1.852389 0.000000 11 C 3.035028 2.905308 3.876665 3.683532 2.946028 12 H 3.285983 3.551683 3.928104 4.311393 3.810246 13 H 3.882978 3.607374 4.828252 4.418582 3.320272 14 C 2.720391 2.123407 3.448916 2.580000 2.368532 15 H 3.412502 2.405263 4.183794 2.637395 2.305503 16 H 2.785250 2.390430 3.171083 2.517118 3.025158 11 12 13 14 15 11 C 0.000000 12 H 1.099850 0.000000 13 H 1.100242 1.858210 0.000000 14 C 1.383249 2.153037 2.157421 0.000000 15 H 2.154960 3.104810 2.486446 1.099984 0.000000 16 H 2.155171 2.480405 3.097855 1.099732 1.858630 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 0.379606 -1.406749 0.526315 2 6 0 1.254080 -0.702566 -0.279520 3 1 0 0.079743 -1.020689 1.512850 4 1 0 0.270504 -2.493422 0.405833 5 1 0 1.841156 -1.235560 -1.044381 6 6 0 1.253501 0.694824 -0.295227 7 6 0 0.388116 1.421093 0.500628 8 1 0 1.835878 1.209280 -1.076506 9 1 0 0.275372 2.502709 0.342493 10 1 0 0.102915 1.070026 1.503967 11 6 0 -1.444259 -0.695542 -0.275949 12 1 0 -1.257354 -1.206887 -1.231597 13 1 0 -1.998729 -1.283572 0.470587 14 6 0 -1.466059 0.686720 -0.228470 15 1 0 -2.005661 1.200420 0.580792 16 1 0 -1.333736 1.271021 -1.150692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748886 3.8609612 2.4567806 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 142.2131890316 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 -0.000907 -0.002095 -0.021890 Ang= -2.52 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) = 0.111731362541 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108832 -0.000211348 -0.000112460 2 6 0.000067495 0.000028859 0.000133403 3 1 -0.000183010 0.000015810 0.000194393 4 1 0.000021785 0.000283560 -0.000052200 5 1 -0.000047901 -0.000099250 -0.000093106 6 6 0.000310662 0.000121994 0.000011645 7 6 -0.000193004 -0.000009268 -0.000103831 8 1 0.000019467 -0.000056049 -0.000060076 9 1 0.000029685 -0.000071493 0.000082946 10 1 -0.000085337 -0.000002802 0.000048811 11 6 0.000308054 -0.000105419 0.000067451 12 1 -0.000053693 -0.000006508 0.000354244 13 1 0.000146743 -0.000252454 -0.000234315 14 6 -0.000444526 0.000325408 -0.000224222 15 1 0.000041125 0.000098876 0.000037362 16 1 -0.000046378 -0.000059916 -0.000050047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444526 RMS 0.000158879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366949 RMS 0.000091039 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 5 6 7 8 9 10 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05922 0.00196 0.00903 0.01541 0.01759 Eigenvalues --- 0.01977 0.02142 0.02338 0.02761 0.03179 Eigenvalues --- 0.03321 0.03778 0.04104 0.04506 0.04726 Eigenvalues --- 0.04879 0.05223 0.05367 0.05566 0.06260 Eigenvalues --- 0.06597 0.07780 0.11915 0.12177 0.12220 Eigenvalues --- 0.13103 0.14519 0.15883 0.28227 0.29206 Eigenvalues --- 0.34543 0.34640 0.34845 0.35412 0.36026 Eigenvalues --- 0.36136 0.36681 0.37625 0.53015 0.58947 Eigenvalues --- 0.63540 0.72101 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D21 D2 1 -0.50912 -0.49444 0.23689 0.21729 -0.19614 A18 D39 A5 D38 D24 1 0.19029 -0.18337 0.15673 -0.14928 0.14176 RFO step: Lambda0=1.521022608D-07 Lambda=-1.43242078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02745227 RMS(Int)= 0.00041252 Iteration 2 RMS(Cart)= 0.00050840 RMS(Int)= 0.00012752 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 0.00004 0.00000 0.00015 0.00018 2.61180 R2 2.08060 -0.00004 0.00000 -0.00100 -0.00100 2.07960 R3 2.07636 -0.00002 0.00000 0.00032 0.00032 2.07668 R4 3.99798 -0.00004 0.00000 0.00404 0.00400 4.00197 R5 2.08192 0.00002 0.00000 0.00032 0.00032 2.08224 R6 2.64085 0.00007 0.00000 -0.00008 0.00000 2.64085 R7 2.61148 -0.00020 0.00000 -0.00033 -0.00028 2.61119 R8 2.08232 0.00001 0.00000 -0.00021 -0.00021 2.08211 R9 2.07665 0.00000 0.00000 -0.00008 -0.00008 2.07657 R10 2.07980 0.00004 0.00000 0.00056 0.00056 2.08035 R11 4.01266 -0.00001 0.00000 -0.00831 -0.00832 4.00434 R12 2.07842 -0.00004 0.00000 -0.00046 -0.00046 2.07796 R13 2.07916 -0.00006 0.00000 0.00001 0.00001 2.07916 R14 2.61396 -0.00037 0.00000 -0.00090 -0.00097 2.61299 R15 2.07867 -0.00002 0.00000 0.00061 0.00061 2.07928 R16 2.07819 -0.00005 0.00000 -0.00046 -0.00046 2.07773 A1 2.11313 0.00006 0.00000 0.00417 0.00419 2.11732 A2 2.09766 -0.00004 0.00000 -0.00438 -0.00433 2.09333 A3 1.72449 0.00013 0.00000 0.01084 0.01056 1.73506 A4 2.00203 0.00001 0.00000 0.00087 0.00082 2.00286 A5 1.55791 -0.00012 0.00000 -0.00691 -0.00692 1.55099 A6 1.77755 -0.00008 0.00000 -0.00578 -0.00557 1.77198 A7 2.08919 0.00001 0.00000 -0.00117 -0.00114 2.08805 A8 2.11273 -0.00002 0.00000 0.00263 0.00255 2.11528 A9 2.06710 0.00002 0.00000 -0.00054 -0.00053 2.06657 A10 2.11683 -0.00015 0.00000 -0.00306 -0.00312 2.11371 A11 2.06530 0.00009 0.00000 0.00165 0.00166 2.06696 A12 2.08739 0.00006 0.00000 0.00148 0.00151 2.08890 A13 2.09283 -0.00002 0.00000 0.00185 0.00188 2.09472 A14 2.11724 0.00003 0.00000 -0.00249 -0.00248 2.11476 A15 1.73890 0.00013 0.00000 -0.00202 -0.00226 1.73664 A16 2.00266 0.00000 0.00000 0.00052 0.00051 2.00317 A17 1.77359 -0.00002 0.00000 -0.00083 -0.00066 1.77293 A18 1.54722 -0.00013 0.00000 0.00306 0.00307 1.55029 A19 1.59750 0.00011 0.00000 -0.00750 -0.00725 1.59025 A20 1.56828 -0.00006 0.00000 0.00322 0.00348 1.57177 A21 1.91399 -0.00006 0.00000 0.00346 0.00285 1.91684 A22 2.01166 0.00000 0.00000 -0.00031 -0.00033 2.01133 A23 2.09104 -0.00001 0.00000 0.00399 0.00404 2.09508 A24 2.09768 0.00001 0.00000 -0.00349 -0.00345 2.09422 A25 1.92157 0.00006 0.00000 -0.00039 -0.00099 1.92058 A26 1.58503 -0.00007 0.00000 -0.01127 -0.01105 1.57398 A27 1.56992 0.00002 0.00000 0.01497 0.01519 1.58511 A28 2.09400 -0.00007 0.00000 -0.00145 -0.00143 2.09257 A29 2.09469 0.00007 0.00000 0.00080 0.00081 2.09550 A30 2.01291 -0.00001 0.00000 -0.00074 -0.00072 2.01219 D1 2.72753 -0.00003 0.00000 -0.01372 -0.01368 2.71385 D2 -0.59693 0.00001 0.00000 -0.00792 -0.00797 -0.60490 D3 0.00091 -0.00010 0.00000 -0.01574 -0.01578 -0.01487 D4 2.95964 -0.00007 0.00000 -0.00994 -0.01007 2.94957 D5 -1.90665 -0.00008 0.00000 -0.01438 -0.01448 -1.92114 D6 1.05207 -0.00004 0.00000 -0.00858 -0.00877 1.04330 D7 1.17445 0.00012 0.00000 0.05433 0.05435 1.22880 D8 -3.09698 0.00012 0.00000 0.05404 0.05403 -3.04294 D9 -0.96394 0.00009 0.00000 0.05238 0.05240 -0.91154 D10 -2.99069 0.00017 0.00000 0.05822 0.05821 -2.93248 D11 -0.97894 0.00017 0.00000 0.05793 0.05789 -0.92104 D12 1.15410 0.00014 0.00000 0.05627 0.05626 1.21036 D13 -0.98157 0.00015 0.00000 0.05706 0.05709 -0.92448 D14 1.03018 0.00015 0.00000 0.05678 0.05677 1.08695 D15 -3.11996 0.00012 0.00000 0.05511 0.05513 -3.06483 D16 0.00934 0.00000 0.00000 -0.00793 -0.00794 0.00140 D17 -2.95458 -0.00002 0.00000 -0.00854 -0.00846 -2.96304 D18 2.97032 0.00003 0.00000 -0.00227 -0.00237 2.96796 D19 0.00640 0.00002 0.00000 -0.00287 -0.00288 0.00352 D20 -2.94788 0.00002 0.00000 -0.00175 -0.00163 -2.94951 D21 0.60882 0.00000 0.00000 -0.00156 -0.00151 0.60731 D22 -1.03728 0.00006 0.00000 -0.00340 -0.00322 -1.04050 D23 0.01384 0.00004 0.00000 -0.00113 -0.00110 0.01274 D24 -2.71265 0.00002 0.00000 -0.00093 -0.00098 -2.71363 D25 1.92444 0.00008 0.00000 -0.00278 -0.00269 1.92174 D26 0.84821 0.00014 0.00000 0.04875 0.04874 0.89695 D27 2.98626 0.00005 0.00000 0.04207 0.04210 3.02836 D28 -1.28398 0.00004 0.00000 0.04150 0.04145 -1.24253 D29 3.00288 0.00015 0.00000 0.04972 0.04973 3.05260 D30 -1.14226 0.00006 0.00000 0.04305 0.04309 -1.09917 D31 0.87068 0.00005 0.00000 0.04248 0.04244 0.91312 D32 -1.27321 0.00012 0.00000 0.05086 0.05087 -1.22234 D33 0.86484 0.00003 0.00000 0.04419 0.04423 0.90907 D34 2.87778 0.00002 0.00000 0.04362 0.04358 2.92136 D35 0.06709 -0.00008 0.00000 -0.05810 -0.05810 0.00899 D36 -1.73430 0.00001 0.00000 -0.04286 -0.04279 -1.77709 D37 1.84979 0.00003 0.00000 -0.03913 -0.03920 1.81058 D38 -1.74338 -0.00017 0.00000 -0.05302 -0.05295 -1.79633 D39 2.73842 -0.00009 0.00000 -0.03779 -0.03764 2.70078 D40 0.03932 -0.00007 0.00000 -0.03406 -0.03405 0.00526 D41 1.84414 -0.00019 0.00000 -0.05344 -0.05352 1.79062 D42 0.04275 -0.00010 0.00000 -0.03820 -0.03821 0.00454 D43 -2.65636 -0.00008 0.00000 -0.03447 -0.03462 -2.69098 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.095835 0.001800 NO RMS Displacement 0.027438 0.001200 NO Predicted change in Energy=-7.632989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390137 -0.605203 -0.011112 2 6 0 -0.948337 0.083151 -1.125203 3 1 0 -0.884451 -1.519683 0.333927 4 1 0 -2.433978 -0.504697 0.317437 5 1 0 -1.651210 0.719264 -1.686856 6 6 0 0.411870 0.159661 -1.436538 7 6 0 1.361766 -0.452265 -0.641195 8 1 0 0.730165 0.855475 -2.229321 9 1 0 2.428251 -0.235083 -0.792737 10 1 0 1.152776 -1.408621 -0.137575 11 6 0 -0.366702 0.477984 1.493603 12 1 0 -1.011738 1.353741 1.332005 13 1 0 -0.724501 -0.234778 2.251554 14 6 0 0.980447 0.544937 1.189204 15 1 0 1.692386 -0.118322 1.702918 16 1 0 1.409335 1.475266 0.789929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382107 0.000000 3 H 1.100475 2.168461 0.000000 4 H 1.098931 2.152651 1.852431 0.000000 5 H 2.151857 1.101872 3.111971 2.475479 0.000000 6 C 2.421587 1.397478 2.763184 3.408320 2.152234 7 C 2.827255 2.420230 2.671280 3.915278 3.397633 8 H 3.398487 2.152424 3.849494 4.283439 2.446175 9 H 3.915101 3.407808 3.727407 4.994641 4.283949 10 H 2.669809 2.759614 2.094025 3.726784 3.845842 11 C 2.117754 2.711520 2.367190 2.573452 3.438531 12 H 2.405121 2.767000 3.044492 2.550668 3.150397 13 H 2.387455 3.399069 2.313841 2.595376 4.156928 14 C 2.895384 3.047940 2.910670 3.676956 3.902272 15 H 3.560463 3.874568 3.236979 4.369865 4.834433 16 H 3.578696 3.341307 3.799883 4.349087 4.009107 6 7 8 9 10 6 C 0.000000 7 C 1.381784 0.000000 8 H 1.101805 2.152033 0.000000 9 H 2.153159 1.098873 2.477213 0.000000 10 H 2.166969 1.100876 3.111291 1.852907 0.000000 11 C 3.048480 2.900057 3.899460 3.680703 2.920417 12 H 3.334264 3.576129 3.995690 4.344239 3.804659 13 H 3.879296 3.573207 4.835591 4.382641 3.257301 14 C 2.714082 2.119004 3.441713 2.575395 2.367790 15 H 3.401937 2.390751 4.163730 2.604500 2.311593 16 H 2.771806 2.401198 3.156151 2.543288 3.040212 11 12 13 14 15 11 C 0.000000 12 H 1.099607 0.000000 13 H 1.100245 1.857813 0.000000 14 C 1.382733 2.154845 2.154852 0.000000 15 H 2.153889 3.101102 2.481109 1.100305 0.000000 16 H 2.155003 2.483991 3.100621 1.099490 1.858275 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 0.366881 -1.416367 0.513324 2 6 0 1.248459 -0.711823 -0.284583 3 1 0 0.073697 -1.045882 1.507220 4 1 0 0.243432 -2.499023 0.370965 5 1 0 1.834089 -1.244063 -1.051316 6 6 0 1.264102 0.685565 -0.287275 7 6 0 0.399017 1.410703 0.509676 8 1 0 1.858608 1.201980 -1.057894 9 1 0 0.297313 2.495325 0.365553 10 1 0 0.102709 1.047942 1.505936 11 6 0 -1.462682 -0.677104 -0.255485 12 1 0 -1.312863 -1.224515 -1.197308 13 1 0 -2.012920 -1.225616 0.523560 14 6 0 -1.449634 0.705553 -0.248894 15 1 0 -1.986502 1.255307 0.538643 16 1 0 -1.294421 1.259382 -1.185942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3802043 3.8564143 2.4535109 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 142.2014775463 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000680 0.000172 0.005942 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658170081 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 -0.000099040 0.000484872 0.000163711 2 6 0.000112810 -0.000056638 -0.000229427 3 1 0.000080342 -0.000184616 -0.000070818 4 1 -0.000054348 -0.000107246 -0.000052471 5 1 0.000033264 0.000048287 0.000074582 6 6 -0.000465185 0.000152486 0.000100911 7 6 0.000242680 -0.000136821 0.000338660 8 1 -0.000015767 -0.000011429 0.000005339 9 1 0.000001502 -0.000040639 -0.000024421 10 1 0.000090507 0.000005421 -0.000007948 11 6 -0.000536227 -0.000194810 -0.000175547 12 1 0.000008057 0.000016910 -0.000055640 13 1 0.000029000 0.000008964 0.000099361 14 6 0.000504050 -0.000141774 -0.000124250 15 1 0.000088302 0.000090788 0.000028150 16 1 -0.000019949 0.000066246 -0.000070191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536227 RMS 0.000179804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500852 RMS 0.000101058 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 4 5 6 7 8 10 11 12 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00173 0.00877 0.01085 0.01730 Eigenvalues --- 0.01905 0.02209 0.02359 0.02762 0.03040 Eigenvalues --- 0.03415 0.03629 0.04046 0.04553 0.04708 Eigenvalues --- 0.04754 0.05173 0.05348 0.05580 0.06456 Eigenvalues --- 0.06623 0.07743 0.10865 0.11927 0.12247 Eigenvalues --- 0.13010 0.14580 0.15887 0.28180 0.29195 Eigenvalues --- 0.34540 0.34641 0.34844 0.35415 0.36028 Eigenvalues --- 0.36135 0.36666 0.37627 0.52917 0.58914 Eigenvalues --- 0.63613 0.72133 Eigenvectors required to have negative eigenvalues: R4 R11 D2 D43 D21 1 -0.53734 -0.47848 -0.23081 0.22763 0.22333 D39 D1 A18 D24 A5 1 -0.18221 -0.16689 0.15593 0.15264 0.14948 RFO step: Lambda0=1.279222918D-06 Lambda=-8.36821697D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00459200 RMS(Int)= 0.00001200 Iteration 2 RMS(Cart)= 0.00001446 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61180 -0.00003 0.00000 -0.00050 -0.00049 2.61131 R2 2.07960 0.00017 0.00000 0.00052 0.00052 2.08012 R3 2.07668 0.00003 0.00000 -0.00008 -0.00008 2.07660 R4 4.00197 -0.00012 0.00000 0.00327 0.00327 4.00524 R5 2.08224 -0.00003 0.00000 -0.00006 -0.00006 2.08218 R6 2.64085 -0.00014 0.00000 -0.00002 -0.00001 2.64084 R7 2.61119 0.00039 0.00000 0.00014 0.00014 2.61133 R8 2.08211 -0.00002 0.00000 0.00007 0.00007 2.08218 R9 2.07657 0.00000 0.00000 0.00005 0.00005 2.07662 R10 2.08035 -0.00003 0.00000 -0.00018 -0.00018 2.08017 R11 4.00434 -0.00020 0.00000 0.00015 0.00015 4.00448 R12 2.07796 0.00002 0.00000 0.00004 0.00004 2.07800 R13 2.07916 0.00005 0.00000 -0.00006 -0.00006 2.07910 R14 2.61299 0.00050 0.00000 0.00038 0.00038 2.61337 R15 2.07928 0.00002 0.00000 -0.00017 -0.00017 2.07911 R16 2.07773 0.00007 0.00000 0.00029 0.00029 2.07802 A1 2.11732 -0.00007 0.00000 -0.00104 -0.00104 2.11628 A2 2.09333 0.00004 0.00000 0.00108 0.00108 2.09442 A3 1.73506 -0.00013 0.00000 -0.00139 -0.00140 1.73366 A4 2.00286 -0.00001 0.00000 -0.00026 -0.00026 2.00259 A5 1.55099 0.00012 0.00000 -0.00010 -0.00010 1.55089 A6 1.77198 0.00011 0.00000 0.00197 0.00198 1.77396 A7 2.08805 0.00000 0.00000 0.00019 0.00019 2.08824 A8 2.11528 -0.00001 0.00000 -0.00028 -0.00028 2.11500 A9 2.06657 0.00000 0.00000 -0.00019 -0.00019 2.06638 A10 2.11371 0.00024 0.00000 0.00131 0.00131 2.11502 A11 2.06696 -0.00012 0.00000 -0.00058 -0.00058 2.06638 A12 2.08890 -0.00011 0.00000 -0.00067 -0.00067 2.08823 A13 2.09472 0.00003 0.00000 -0.00039 -0.00039 2.09432 A14 2.11476 0.00003 0.00000 0.00151 0.00151 2.11627 A15 1.73664 -0.00020 0.00000 -0.00278 -0.00278 1.73386 A16 2.00317 -0.00005 0.00000 -0.00062 -0.00062 2.00255 A17 1.77293 0.00006 0.00000 0.00097 0.00097 1.77390 A18 1.55029 0.00012 0.00000 0.00083 0.00084 1.55113 A19 1.59025 -0.00015 0.00000 -0.00460 -0.00459 1.58566 A20 1.57177 0.00007 0.00000 0.00202 0.00203 1.57379 A21 1.91684 0.00014 0.00000 0.00198 0.00196 1.91880 A22 2.01133 0.00003 0.00000 0.00067 0.00067 2.01200 A23 2.09508 -0.00002 0.00000 -0.00043 -0.00043 2.09465 A24 2.09422 -0.00004 0.00000 0.00001 0.00001 2.09423 A25 1.92058 -0.00010 0.00000 -0.00177 -0.00179 1.91879 A26 1.57398 0.00002 0.00000 0.00002 0.00002 1.57400 A27 1.58511 0.00007 0.00000 0.00068 0.00068 1.58579 A28 2.09257 0.00010 0.00000 0.00168 0.00168 2.09425 A29 2.09550 -0.00008 0.00000 -0.00094 -0.00094 2.09456 A30 2.01219 -0.00002 0.00000 -0.00026 -0.00027 2.01193 D1 2.71385 -0.00003 0.00000 0.00294 0.00294 2.71679 D2 -0.60490 -0.00005 0.00000 0.00107 0.00107 -0.60384 D3 -0.01487 0.00007 0.00000 0.00362 0.00362 -0.01126 D4 2.94957 0.00006 0.00000 0.00174 0.00174 2.95130 D5 -1.92114 0.00002 0.00000 0.00174 0.00174 -1.91940 D6 1.04330 0.00000 0.00000 -0.00014 -0.00014 1.04316 D7 1.22880 0.00000 0.00000 0.00470 0.00470 1.23350 D8 -3.04294 0.00003 0.00000 0.00537 0.00537 -3.03758 D9 -0.91154 0.00004 0.00000 0.00669 0.00670 -0.90484 D10 -2.93248 -0.00006 0.00000 0.00352 0.00352 -2.92896 D11 -0.92104 -0.00003 0.00000 0.00419 0.00418 -0.91686 D12 1.21036 -0.00001 0.00000 0.00551 0.00551 1.21587 D13 -0.92448 -0.00003 0.00000 0.00337 0.00337 -0.92111 D14 1.08695 -0.00001 0.00000 0.00404 0.00404 1.09099 D15 -3.06483 0.00001 0.00000 0.00537 0.00537 -3.05946 D16 0.00140 -0.00002 0.00000 -0.00151 -0.00151 -0.00011 D17 -2.96304 -0.00005 0.00000 -0.00180 -0.00180 -2.96484 D18 2.96796 -0.00004 0.00000 -0.00332 -0.00332 2.96463 D19 0.00352 -0.00007 0.00000 -0.00362 -0.00362 -0.00010 D20 -2.94951 -0.00003 0.00000 -0.00190 -0.00190 -2.95141 D21 0.60731 -0.00005 0.00000 -0.00315 -0.00315 0.60416 D22 -1.04050 -0.00008 0.00000 -0.00274 -0.00274 -1.04324 D23 0.01274 0.00000 0.00000 -0.00159 -0.00159 0.01114 D24 -2.71363 -0.00003 0.00000 -0.00284 -0.00284 -2.71648 D25 1.92174 -0.00006 0.00000 -0.00243 -0.00243 1.91931 D26 0.89695 -0.00005 0.00000 0.00792 0.00791 0.90486 D27 3.02836 0.00004 0.00000 0.00934 0.00934 3.03770 D28 -1.24253 0.00002 0.00000 0.00909 0.00908 -1.23345 D29 3.05260 -0.00007 0.00000 0.00683 0.00683 3.05943 D30 -1.09917 0.00002 0.00000 0.00825 0.00825 -1.09092 D31 0.91312 0.00000 0.00000 0.00800 0.00800 0.92112 D32 -1.22234 -0.00010 0.00000 0.00645 0.00645 -1.21590 D33 0.90907 0.00000 0.00000 0.00787 0.00787 0.91694 D34 2.92136 -0.00002 0.00000 0.00761 0.00761 2.92898 D35 0.00899 -0.00012 0.00000 -0.00900 -0.00900 -0.00001 D36 -1.77709 -0.00013 0.00000 -0.00868 -0.00868 -1.78577 D37 1.81058 -0.00013 0.00000 -0.00983 -0.00983 1.80075 D38 -1.79633 -0.00002 0.00000 -0.00432 -0.00432 -1.80065 D39 2.70078 -0.00003 0.00000 -0.00400 -0.00400 2.69678 D40 0.00526 -0.00004 0.00000 -0.00515 -0.00515 0.00011 D41 1.79062 0.00004 0.00000 -0.00514 -0.00514 1.78548 D42 0.00454 0.00003 0.00000 -0.00481 -0.00481 -0.00028 D43 -2.69098 0.00002 0.00000 -0.00597 -0.00597 -2.69694 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018119 0.001800 NO RMS Displacement 0.004593 0.001200 NO Predicted change in Energy=-3.549980D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392606 -0.604555 -0.012821 2 6 0 -0.948248 0.085092 -1.124771 3 1 0 -0.887963 -1.520625 0.330409 4 1 0 -2.436661 -0.504280 0.314977 5 1 0 -1.648470 0.725598 -1.684674 6 6 0 0.412488 0.158776 -1.434438 7 6 0 1.361422 -0.455319 -0.639490 8 1 0 0.732657 0.854468 -2.226623 9 1 0 2.428285 -0.240732 -0.792250 10 1 0 1.151439 -1.410220 -0.133738 11 6 0 -0.365592 0.475206 1.494352 12 1 0 -1.014331 1.348445 1.333792 13 1 0 -0.719179 -0.239770 2.252150 14 6 0 0.980962 0.548088 1.187784 15 1 0 1.698398 -0.108734 1.701934 16 1 0 1.403340 1.479390 0.783448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381847 0.000000 3 H 1.100752 2.167835 0.000000 4 H 1.098888 2.153046 1.852474 0.000000 5 H 2.151713 1.101840 3.111985 2.476378 0.000000 6 C 2.421164 1.397471 2.761566 3.408481 2.152081 7 C 2.828367 2.421182 2.671201 3.916483 3.398004 8 H 3.398000 2.152082 3.847842 4.283748 2.445420 9 H 3.916514 3.408475 3.727733 4.996309 4.283707 10 H 2.671307 2.761664 2.094465 3.727805 3.847936 11 C 2.119484 2.711362 2.368750 2.576751 3.437250 12 H 2.402221 2.764952 3.042089 2.548253 3.146619 13 H 2.390955 3.400236 2.315635 2.602374 4.158619 14 C 2.898942 3.046987 2.916770 3.680953 3.898262 15 H 3.569388 3.877185 3.250197 4.379363 4.833917 16 H 3.576896 3.333967 3.802026 4.347415 3.996670 6 7 8 9 10 6 C 0.000000 7 C 1.381858 0.000000 8 H 1.101840 2.151716 0.000000 9 H 2.153009 1.098899 2.476296 0.000000 10 H 2.167860 1.100778 3.111970 1.852478 0.000000 11 C 3.046859 2.898575 3.898159 3.680607 2.916658 12 H 3.333799 3.576536 3.996565 4.347084 3.801899 13 H 3.876911 3.568885 4.833693 4.378915 3.249865 14 C 2.711231 2.119082 3.437106 2.576338 2.368640 15 H 3.400287 2.390803 4.158602 2.602136 2.315755 16 H 2.764928 2.402001 3.146565 2.547971 3.042126 11 12 13 14 15 11 C 0.000000 12 H 1.099631 0.000000 13 H 1.100215 1.858205 0.000000 14 C 1.382933 2.154782 2.155012 0.000000 15 H 2.155025 3.101257 2.482858 1.100218 0.000000 16 H 2.154737 2.482973 3.101239 1.099643 1.858175 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 0.385508 -1.413827 0.512326 2 6 0 1.255915 -0.697295 -0.286720 3 1 0 0.090554 -1.047208 1.507438 4 1 0 0.275284 -2.497915 0.370345 5 1 0 1.844492 -1.220520 -1.057345 6 6 0 1.254213 0.700175 -0.286662 7 6 0 0.381977 1.414538 0.512352 8 1 0 1.841590 1.224898 -1.057184 9 1 0 0.269276 2.498390 0.370431 10 1 0 0.088041 1.047255 1.507550 11 6 0 -1.455224 -0.693062 -0.252144 12 1 0 -1.299183 -1.242897 -1.191570 13 1 0 -1.999321 -1.243669 0.529689 14 6 0 -1.456778 0.689871 -0.252071 15 1 0 -2.002324 1.239188 0.529665 16 1 0 -1.302069 1.240075 -1.191514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765101 3.8582976 2.4542097 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 142.1999804363 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000085 -0.000150 -0.005769 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) = 0.111654657222 A.U. after 12 cycles NFock= 11 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 -0.000017909 0.000014294 0.000009008 2 6 -0.000015156 -0.000013401 0.000007753 3 1 0.000003660 -0.000006465 -0.000007564 4 1 0.000001826 0.000002910 -0.000002334 5 1 -0.000000879 -0.000001202 0.000000346 6 6 0.000010561 -0.000005993 -0.000008455 7 6 0.000031613 -0.000009751 -0.000009997 8 1 0.000000901 0.000001397 0.000002601 9 1 -0.000002536 0.000000623 0.000000789 10 1 -0.000006680 0.000006635 -0.000008540 11 6 0.000031750 -0.000005003 -0.000002539 12 1 0.000006157 0.000000945 -0.000001193 13 1 0.000000142 0.000001764 0.000000808 14 6 -0.000035754 0.000016399 0.000015869 15 1 -0.000002988 -0.000005126 0.000000078 16 1 -0.000004709 0.000001974 0.000003369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035754 RMS 0.000010949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031220 RMS 0.000005956 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 4 5 6 7 8 10 11 12 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05445 0.00171 0.00884 0.01115 0.01721 Eigenvalues --- 0.01883 0.02231 0.02387 0.02756 0.03024 Eigenvalues --- 0.03364 0.03590 0.04046 0.04590 0.04704 Eigenvalues --- 0.04761 0.05161 0.05329 0.05473 0.06441 Eigenvalues --- 0.06621 0.07742 0.10709 0.11925 0.12243 Eigenvalues --- 0.12898 0.14575 0.15889 0.28200 0.29190 Eigenvalues --- 0.34540 0.34641 0.34844 0.35415 0.36027 Eigenvalues --- 0.36135 0.36663 0.37629 0.52789 0.58909 Eigenvalues --- 0.63645 0.72106 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D2 D21 1 -0.54141 -0.47436 0.23609 -0.22526 0.22441 D39 D1 D24 A5 A18 1 -0.18272 -0.16717 0.15790 0.15255 0.15072 RFO step: Lambda0=1.871669982D-09 Lambda=-2.65419261D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012304 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 2.61131 0.00000 0.00000 0.00001 0.00001 2.61132 R2 2.08012 0.00000 0.00000 0.00003 0.00003 2.08015 R3 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R4 4.00524 0.00000 0.00000 -0.00018 -0.00018 4.00507 R5 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R6 2.64084 0.00002 0.00000 0.00003 0.00003 2.64086 R7 2.61133 0.00000 0.00000 0.00002 0.00002 2.61135 R8 2.08218 0.00000 0.00000 0.00001 0.00001 2.08218 R9 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07660 R10 2.08017 -0.00001 0.00000 -0.00003 -0.00003 2.08014 R11 4.00448 0.00002 0.00000 0.00020 0.00020 4.00468 R12 2.07800 0.00000 0.00000 0.00000 0.00000 2.07800 R13 2.07910 0.00000 0.00000 0.00000 0.00000 2.07910 R14 2.61337 -0.00003 0.00000 -0.00006 -0.00006 2.61330 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07802 A1 2.11628 -0.00001 0.00000 -0.00014 -0.00014 2.11614 A2 2.09442 0.00000 0.00000 -0.00001 -0.00001 2.09441 A3 1.73366 0.00000 0.00000 0.00011 0.00011 1.73377 A4 2.00259 0.00000 0.00000 0.00007 0.00007 2.00266 A5 1.55089 0.00000 0.00000 0.00008 0.00008 1.55097 A6 1.77396 0.00000 0.00000 0.00001 0.00001 1.77397 A7 2.08824 0.00000 0.00000 -0.00005 -0.00005 2.08819 A8 2.11500 0.00001 0.00000 0.00009 0.00009 2.11510 A9 2.06638 0.00000 0.00000 -0.00005 -0.00005 2.06633 A10 2.11502 0.00000 0.00000 0.00009 0.00009 2.11510 A11 2.06638 0.00000 0.00000 -0.00005 -0.00005 2.06633 A12 2.08823 0.00000 0.00000 -0.00004 -0.00004 2.08819 A13 2.09432 0.00000 0.00000 0.00001 0.00001 2.09434 A14 2.11627 -0.00001 0.00000 -0.00009 -0.00009 2.11618 A15 1.73386 -0.00001 0.00000 -0.00003 -0.00003 1.73382 A16 2.00255 0.00000 0.00000 0.00008 0.00008 2.00263 A17 1.77390 0.00001 0.00000 0.00008 0.00008 1.77398 A18 1.55113 0.00000 0.00000 -0.00007 -0.00007 1.55106 A19 1.58566 0.00000 0.00000 0.00007 0.00007 1.58573 A20 1.57379 0.00000 0.00000 0.00000 0.00000 1.57379 A21 1.91880 0.00001 0.00000 0.00005 0.00005 1.91885 A22 2.01200 0.00000 0.00000 0.00002 0.00002 2.01203 A23 2.09465 -0.00001 0.00000 -0.00011 -0.00011 2.09454 A24 2.09423 0.00000 0.00000 0.00003 0.00003 2.09427 A25 1.91879 0.00001 0.00000 0.00008 0.00008 1.91887 A26 1.57400 0.00000 0.00000 -0.00011 -0.00011 1.57390 A27 1.58579 0.00000 0.00000 0.00003 0.00003 1.58583 A28 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A29 2.09456 0.00000 0.00000 -0.00007 -0.00007 2.09450 A30 2.01193 0.00000 0.00000 0.00008 0.00008 2.01201 D1 2.71679 0.00000 0.00000 -0.00027 -0.00027 2.71652 D2 -0.60384 -0.00001 0.00000 -0.00030 -0.00030 -0.60414 D3 -0.01126 0.00000 0.00000 -0.00006 -0.00006 -0.01132 D4 2.95130 0.00000 0.00000 -0.00009 -0.00009 2.95121 D5 -1.91940 0.00000 0.00000 -0.00014 -0.00014 -1.91954 D6 1.04316 -0.00001 0.00000 -0.00017 -0.00017 1.04299 D7 1.23350 0.00000 0.00000 0.00012 0.00012 1.23362 D8 -3.03758 0.00000 0.00000 0.00014 0.00014 -3.03743 D9 -0.90484 0.00001 0.00000 0.00019 0.00019 -0.90465 D10 -2.92896 0.00000 0.00000 0.00000 0.00000 -2.92896 D11 -0.91686 0.00000 0.00000 0.00003 0.00003 -0.91683 D12 1.21587 0.00000 0.00000 0.00007 0.00007 1.21595 D13 -0.92111 0.00000 0.00000 0.00009 0.00009 -0.92102 D14 1.09099 0.00000 0.00000 0.00011 0.00011 1.09111 D15 -3.05946 0.00000 0.00000 0.00016 0.00016 -3.05930 D16 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00001 D17 -2.96484 0.00001 0.00000 0.00013 0.00013 -2.96471 D18 2.96463 0.00000 0.00000 0.00006 0.00006 2.96470 D19 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00001 D20 -2.95141 0.00001 0.00000 0.00008 0.00008 -2.95133 D21 0.60416 0.00000 0.00000 0.00004 0.00004 0.60419 D22 -1.04324 0.00001 0.00000 0.00016 0.00016 -1.04308 D23 0.01114 0.00000 0.00000 0.00005 0.00005 0.01119 D24 -2.71648 0.00000 0.00000 0.00001 0.00001 -2.71647 D25 1.91931 0.00000 0.00000 0.00013 0.00013 1.91944 D26 0.90486 0.00000 0.00000 -0.00013 -0.00013 0.90474 D27 3.03770 -0.00001 0.00000 -0.00017 -0.00017 3.03753 D28 -1.23345 0.00000 0.00000 -0.00009 -0.00009 -1.23354 D29 3.05943 0.00000 0.00000 -0.00010 -0.00010 3.05933 D30 -1.09092 0.00000 0.00000 -0.00014 -0.00014 -1.09106 D31 0.92112 0.00000 0.00000 -0.00006 -0.00006 0.92106 D32 -1.21590 0.00000 0.00000 -0.00002 -0.00002 -1.21592 D33 0.91694 0.00000 0.00000 -0.00006 -0.00006 0.91688 D34 2.92898 0.00001 0.00000 0.00001 0.00001 2.92899 D35 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D36 -1.78577 0.00000 0.00000 0.00005 0.00005 -1.78572 D37 1.80075 0.00000 0.00000 0.00003 0.00003 1.80078 D38 -1.80065 0.00000 0.00000 -0.00010 -0.00010 -1.80075 D39 2.69678 0.00000 0.00000 -0.00002 -0.00002 2.69676 D40 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00007 D41 1.78548 0.00000 0.00000 0.00001 0.00001 1.78549 D42 -0.00028 0.00000 0.00000 0.00010 0.00010 -0.00018 D43 -2.69694 0.00000 0.00000 0.00007 0.00007 -2.69687 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000462 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.233514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1195 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(7,14) 2.1191 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0012 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3313 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7401 -DE/DX = 0.0 ! ! A5 A(3,1,11) 88.8593 -DE/DX = 0.0 ! ! A6 A(4,1,11) 101.6405 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.6474 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.1808 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.3948 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.1815 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3949 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6467 -DE/DX = 0.0 ! ! A13 A(6,7,9) 119.9959 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.2531 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.3426 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7377 -DE/DX = 0.0 ! ! A17 A(9,7,14) 101.637 -DE/DX = 0.0 ! ! A18 A(10,7,14) 88.8729 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.8514 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.1718 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.9392 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2791 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0147 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9908 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.9388 -DE/DX = 0.0 ! ! A26 A(7,14,15) 90.1837 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.8592 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9917 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0096 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.275 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.6606 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -34.5973 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.6449 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 169.0972 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -109.9734 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 59.7686 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 70.6746 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -174.0403 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -51.8438 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -167.8172 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -52.5322 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 69.6644 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -52.7758 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 62.5093 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -175.2941 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0061 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -169.8728 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) 169.8609 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) -0.0058 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -169.1033 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) 34.6156 -DE/DX = 0.0 ! ! D22 D(2,6,7,14) -59.7733 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.6385 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -155.6426 -DE/DX = 0.0 ! ! D25 D(8,6,7,14) 109.9684 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) 51.8449 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 174.0475 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) -70.6712 -DE/DX = 0.0 ! ! D29 D(9,7,14,11) 175.2924 -DE/DX = 0.0 ! ! D30 D(9,7,14,15) -62.5049 -DE/DX = 0.0 ! ! D31 D(9,7,14,16) 52.7763 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) -69.6659 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 52.5368 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) 167.818 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0006 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.3169 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 103.1754 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) -103.1696 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5141 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0064 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) 102.3005 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0158 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392606 -0.604555 -0.012821 2 6 0 -0.948248 0.085092 -1.124771 3 1 0 -0.887963 -1.520625 0.330409 4 1 0 -2.436661 -0.504280 0.314977 5 1 0 -1.648470 0.725598 -1.684674 6 6 0 0.412488 0.158776 -1.434438 7 6 0 1.361422 -0.455319 -0.639490 8 1 0 0.732657 0.854468 -2.226623 9 1 0 2.428285 -0.240732 -0.792250 10 1 0 1.151439 -1.410220 -0.133738 11 6 0 -0.365592 0.475206 1.494352 12 1 0 -1.014331 1.348445 1.333792 13 1 0 -0.719179 -0.239770 2.252150 14 6 0 0.980962 0.548088 1.187784 15 1 0 1.698398 -0.108734 1.701934 16 1 0 1.403340 1.479390 0.783448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381847 0.000000 3 H 1.100752 2.167835 0.000000 4 H 1.098888 2.153046 1.852474 0.000000 5 H 2.151713 1.101840 3.111985 2.476378 0.000000 6 C 2.421164 1.397471 2.761566 3.408481 2.152081 7 C 2.828367 2.421182 2.671201 3.916483 3.398004 8 H 3.398000 2.152082 3.847842 4.283748 2.445420 9 H 3.916514 3.408475 3.727733 4.996309 4.283707 10 H 2.671307 2.761664 2.094465 3.727805 3.847936 11 C 2.119484 2.711362 2.368750 2.576751 3.437250 12 H 2.402221 2.764952 3.042089 2.548253 3.146619 13 H 2.390955 3.400236 2.315635 2.602374 4.158619 14 C 2.898942 3.046987 2.916770 3.680953 3.898262 15 H 3.569388 3.877185 3.250197 4.379363 4.833917 16 H 3.576896 3.333967 3.802026 4.347415 3.996670 6 7 8 9 10 6 C 0.000000 7 C 1.381858 0.000000 8 H 1.101840 2.151716 0.000000 9 H 2.153009 1.098899 2.476296 0.000000 10 H 2.167860 1.100778 3.111970 1.852478 0.000000 11 C 3.046859 2.898575 3.898159 3.680607 2.916658 12 H 3.333799 3.576536 3.996565 4.347084 3.801899 13 H 3.876911 3.568885 4.833693 4.378915 3.249865 14 C 2.711231 2.119082 3.437106 2.576338 2.368640 15 H 3.400287 2.390803 4.158602 2.602136 2.315755 16 H 2.764928 2.402001 3.146565 2.547971 3.042126 11 12 13 14 15 11 C 0.000000 12 H 1.099631 0.000000 13 H 1.100215 1.858205 0.000000 14 C 1.382933 2.154782 2.155012 0.000000 15 H 2.155025 3.101257 2.482858 1.100218 0.000000 16 H 2.154737 2.482973 3.101239 1.099643 1.858175 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 0.385508 -1.413827 0.512326 2 6 0 1.255915 -0.697295 -0.286720 3 1 0 0.090554 -1.047208 1.507438 4 1 0 0.275284 -2.497915 0.370345 5 1 0 1.844492 -1.220520 -1.057345 6 6 0 1.254213 0.700175 -0.286662 7 6 0 0.381977 1.414538 0.512352 8 1 0 1.841590 1.224898 -1.057184 9 1 0 0.269276 2.498390 0.370431 10 1 0 0.088041 1.047255 1.507550 11 6 0 -1.455224 -0.693062 -0.252144 12 1 0 -1.299183 -1.242897 -1.191570 13 1 0 -1.999321 -1.243669 0.529689 14 6 0 -1.456778 0.689871 -0.252071 15 1 0 -2.002324 1.239188 0.529665 16 1 0 -1.302069 1.240075 -1.191514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765101 3.8582976 2.4542097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17079 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169174 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890063 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897617 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165148 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878532 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212163 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891983 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 C 0.000000 4.212124 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.892000 Mulliken charges: 1 1 C -0.169174 2 C -0.165088 3 H 0.109937 4 H 0.102383 5 H 0.121468 6 C -0.165148 7 C -0.169116 8 H 0.121468 9 H 0.102369 10 H 0.109931 11 C -0.212163 12 H 0.108017 13 H 0.104619 14 C -0.212124 15 H 0.104622 16 H 0.108000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043146 2 C -0.043620 6 C -0.043680 7 C 0.043184 11 C 0.000473 14 C 0.000497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0005 Z= 0.1267 Tot= 0.5604 N-N= 1.421999804363D+02 E-N=-2.403676319865D+02 KE=-2.140087315377D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RAM1|ZDO|C6H10|ZH2613|21-Jan-2016|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-1.3926062354,-0.604554651,-0.012 8208775|C,-0.9482479263,0.0850918091,-1.1247713163|H,-0.887963448,-1.5 206249785,0.3304088351|H,-2.4366605964,-0.5042798919,0.3149767522|H,-1 .6484699376,0.7255984993,-1.6846744503|C,0.4124880034,0.1587763551,-1. 4344376811|C,1.3614224975,-0.4553193537,-0.6394895646|H,0.7326565392,0 .8544677513,-2.2266226144|H,2.4282845223,-0.2407316595,-0.7922503239|H ,1.1514386939,-1.4102198875,-0.1337380978|C,-0.3655920262,0.4752058437 ,1.4943524418|H,-1.014330696,1.3484447699,1.3337920299|H,-0.7191786719 ,-0.2397704781,2.2521502363|C,0.9809623623,0.5480880469,1.1877843838|H ,1.6983981416,-0.1087341205,1.7019338058|H,1.4033398076,1.4793900356,0 .7834481109||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.06 4e-009|RMSF=1.095e-005|Dipole=0.049661,-0.0155695,0.2142652|PG=C01 [X( C6H10)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 19:38:28 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3926062354,-0.604554651,-0.0128208775 C,0,-0.9482479263,0.0850918091,-1.1247713163 H,0,-0.887963448,-1.5206249785,0.3304088351 H,0,-2.4366605964,-0.5042798919,0.3149767522 H,0,-1.6484699376,0.7255984993,-1.6846744503 C,0,0.4124880034,0.1587763551,-1.4344376811 C,0,1.3614224975,-0.4553193537,-0.6394895646 H,0,0.7326565392,0.8544677513,-2.2266226144 H,0,2.4282845223,-0.2407316595,-0.7922503239 H,0,1.1514386939,-1.4102198875,-0.1337380978 C,0,-0.3655920262,0.4752058437,1.4943524418 H,0,-1.014330696,1.3484447699,1.3337920299 H,0,-0.7191786719,-0.2397704781,2.2521502363 C,0,0.9809623623,0.5480880469,1.1877843838 H,0,1.6983981416,-0.1087341205,1.7019338058 H,0,1.4033398076,1.4793900356,0.7834481109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1008 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1195 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3975 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.1191 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.2538 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0012 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 99.3313 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.7401 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 88.8593 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 101.6405 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.6474 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 121.1808 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.3948 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 121.1815 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.3949 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6467 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 119.9959 calculate D2E/DX2 analytically ! ! A14 A(6,7,10) 121.2531 calculate D2E/DX2 analytically ! ! A15 A(6,7,14) 99.3426 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 114.7377 calculate D2E/DX2 analytically ! ! A17 A(9,7,14) 101.637 calculate D2E/DX2 analytically ! ! A18 A(10,7,14) 88.8729 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.8514 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.1718 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.9392 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2791 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0147 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9908 calculate D2E/DX2 analytically ! ! A25 A(7,14,11) 109.9388 calculate D2E/DX2 analytically ! ! A26 A(7,14,15) 90.1837 calculate D2E/DX2 analytically ! ! A27 A(7,14,16) 90.8592 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9917 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0096 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.275 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 155.6606 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -34.5973 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.6449 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 169.0972 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,5) -109.9734 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,6) 59.7686 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 70.6746 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -174.0403 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -51.8438 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -167.8172 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -52.5322 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 69.6644 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -52.7758 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 62.5093 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -175.2941 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) -0.0061 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -169.8728 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,7) 169.8609 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,8) -0.0058 calculate D2E/DX2 analytically ! ! D20 D(2,6,7,9) -169.1033 calculate D2E/DX2 analytically ! ! D21 D(2,6,7,10) 34.6156 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,14) -59.7733 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,9) 0.6385 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,10) -155.6426 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,14) 109.9684 calculate D2E/DX2 analytically ! ! D26 D(6,7,14,11) 51.8449 calculate D2E/DX2 analytically ! ! D27 D(6,7,14,15) 174.0475 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,16) -70.6712 calculate D2E/DX2 analytically ! ! D29 D(9,7,14,11) 175.2924 calculate D2E/DX2 analytically ! ! D30 D(9,7,14,15) -62.5049 calculate D2E/DX2 analytically ! ! D31 D(9,7,14,16) 52.7763 calculate D2E/DX2 analytically ! ! D32 D(10,7,14,11) -69.6659 calculate D2E/DX2 analytically ! ! D33 D(10,7,14,15) 52.5368 calculate D2E/DX2 analytically ! ! D34 D(10,7,14,16) 167.818 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,7) -0.0006 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -102.3169 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) 103.1754 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,7) -103.1696 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.5141 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0064 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,7) 102.3005 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0158 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.5235 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392606 -0.604555 -0.012821 2 6 0 -0.948248 0.085092 -1.124771 3 1 0 -0.887963 -1.520625 0.330409 4 1 0 -2.436661 -0.504280 0.314977 5 1 0 -1.648470 0.725598 -1.684674 6 6 0 0.412488 0.158776 -1.434438 7 6 0 1.361422 -0.455319 -0.639490 8 1 0 0.732657 0.854468 -2.226623 9 1 0 2.428285 -0.240732 -0.792250 10 1 0 1.151439 -1.410220 -0.133738 11 6 0 -0.365592 0.475206 1.494352 12 1 0 -1.014331 1.348445 1.333792 13 1 0 -0.719179 -0.239770 2.252150 14 6 0 0.980962 0.548088 1.187784 15 1 0 1.698398 -0.108734 1.701934 16 1 0 1.403340 1.479390 0.783448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381847 0.000000 3 H 1.100752 2.167835 0.000000 4 H 1.098888 2.153046 1.852474 0.000000 5 H 2.151713 1.101840 3.111985 2.476378 0.000000 6 C 2.421164 1.397471 2.761566 3.408481 2.152081 7 C 2.828367 2.421182 2.671201 3.916483 3.398004 8 H 3.398000 2.152082 3.847842 4.283748 2.445420 9 H 3.916514 3.408475 3.727733 4.996309 4.283707 10 H 2.671307 2.761664 2.094465 3.727805 3.847936 11 C 2.119484 2.711362 2.368750 2.576751 3.437250 12 H 2.402221 2.764952 3.042089 2.548253 3.146619 13 H 2.390955 3.400236 2.315635 2.602374 4.158619 14 C 2.898942 3.046987 2.916770 3.680953 3.898262 15 H 3.569388 3.877185 3.250197 4.379363 4.833917 16 H 3.576896 3.333967 3.802026 4.347415 3.996670 6 7 8 9 10 6 C 0.000000 7 C 1.381858 0.000000 8 H 1.101840 2.151716 0.000000 9 H 2.153009 1.098899 2.476296 0.000000 10 H 2.167860 1.100778 3.111970 1.852478 0.000000 11 C 3.046859 2.898575 3.898159 3.680607 2.916658 12 H 3.333799 3.576536 3.996565 4.347084 3.801899 13 H 3.876911 3.568885 4.833693 4.378915 3.249865 14 C 2.711231 2.119082 3.437106 2.576338 2.368640 15 H 3.400287 2.390803 4.158602 2.602136 2.315755 16 H 2.764928 2.402001 3.146565 2.547971 3.042126 11 12 13 14 15 11 C 0.000000 12 H 1.099631 0.000000 13 H 1.100215 1.858205 0.000000 14 C 1.382933 2.154782 2.155012 0.000000 15 H 2.155025 3.101257 2.482858 1.100218 0.000000 16 H 2.154737 2.482973 3.101239 1.099643 1.858175 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 0.385508 -1.413827 0.512326 2 6 0 1.255915 -0.697295 -0.286720 3 1 0 0.090554 -1.047208 1.507438 4 1 0 0.275284 -2.497915 0.370345 5 1 0 1.844492 -1.220520 -1.057345 6 6 0 1.254213 0.700175 -0.286662 7 6 0 0.381977 1.414538 0.512352 8 1 0 1.841590 1.224898 -1.057184 9 1 0 0.269276 2.498390 0.370431 10 1 0 0.088041 1.047255 1.507550 11 6 0 -1.455224 -0.693062 -0.252144 12 1 0 -1.299183 -1.242897 -1.191570 13 1 0 -1.999321 -1.243669 0.529689 14 6 0 -1.456778 0.689871 -0.252071 15 1 0 -2.002324 1.239188 0.529665 16 1 0 -1.302069 1.240075 -1.191514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765101 3.8582976 2.4542097 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 142.1999804363 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:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\TS_built_berny_AM1_opt&freq.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) = 0.111654657221 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.15D-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=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.42D-08 Max=3.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.61D-09 Max=5.76D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17079 -1.10551 -0.89141 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169174 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165088 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890063 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897617 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878532 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165148 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878532 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897631 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890069 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212163 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891983 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 C 0.000000 4.212124 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.892000 Mulliken charges: 1 1 C -0.169174 2 C -0.165088 3 H 0.109937 4 H 0.102383 5 H 0.121468 6 C -0.165148 7 C -0.169116 8 H 0.121468 9 H 0.102369 10 H 0.109931 11 C -0.212163 12 H 0.108017 13 H 0.104619 14 C -0.212124 15 H 0.104622 16 H 0.108000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043146 2 C -0.043620 6 C -0.043680 7 C 0.043184 11 C 0.000473 14 C 0.000497 APT charges: 1 1 C -0.032898 2 C -0.168868 3 H 0.044916 4 H 0.067333 5 H 0.101531 6 C -0.169025 7 C -0.032752 8 H 0.101542 9 H 0.067325 10 H 0.044897 11 C -0.129074 12 H 0.052446 13 H 0.064622 14 C -0.129103 15 H 0.064636 16 H 0.052433 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079352 2 C -0.067337 6 C -0.067482 7 C 0.079470 11 C -0.012006 14 C -0.012034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= -0.0005 Z= 0.1267 Tot= 0.5604 N-N= 1.421999804363D+02 E-N=-2.403676319877D+02 KE=-2.140087315351D+01 Exact polarizability: 66.760 -0.011 74.361 -8.395 -0.012 41.027 Approx polarizability: 55.345 -0.009 63.269 -7.304 -0.010 28.364 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 --- -956.1263 -2.6055 -0.1212 -0.0032 0.0091 1.1698 Low frequencies --- 2.6990 147.3254 246.6287 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3292248 1.4051601 1.2375215 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 -- -956.1263 147.3253 246.6287 Red. masses -- 6.2263 1.9527 4.8556 Frc consts -- 3.3536 0.0250 0.1740 IR Inten -- 5.6280 0.2693 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 3 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 4 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 5 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 7 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 8 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 9 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 -0.10 -0.12 0.02 -0.07 -0.14 -0.02 11 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 12 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 15 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 16 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 4 5 6 A A A Frequencies -- 272.4069 389.7113 422.1029 Red. masses -- 2.8230 2.8258 2.0645 Frc consts -- 0.1234 0.2529 0.2167 IR Inten -- 0.4652 0.0432 2.4971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 3 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 4 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 7 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 8 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 12 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 15 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 16 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 7 8 9 A A A Frequencies -- 506.0451 629.6491 685.4359 Red. masses -- 3.5558 2.0822 1.0990 Frc consts -- 0.5365 0.4864 0.3042 IR Inten -- 0.8486 0.5524 1.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 4 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 5 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 7 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 8 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 11 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 16 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 10 11 12 A A A Frequencies -- 729.4761 816.7475 876.2970 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2732 0.3667 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 0.01 0.00 0.00 3 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 4 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 5 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 6 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.03 0.01 0.00 0.00 7 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 8 1 0.31 0.03 0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 9 1 0.35 0.11 0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 10 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 11 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 12 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 13 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 6 0.02 0.00 0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 15 1 0.00 -0.02 0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 16 1 -0.01 0.01 0.02 0.04 0.02 0.04 0.09 0.42 0.26 13 14 15 A A A Frequencies -- 916.2325 923.2404 938.4704 Red. masses -- 1.2149 1.1523 1.0717 Frc consts -- 0.6009 0.5787 0.5561 IR Inten -- 2.2213 29.2789 0.9502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.05 0.00 -0.02 4 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 5 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 6 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 7 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 8 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 9 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 12 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 13 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 16 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 16 17 18 A A A Frequencies -- 984.3590 992.5215 1046.3961 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6377 2.4753 1.3719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 4 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 5 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 7 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 8 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 9 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 11 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 12 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 14 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 15 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 16 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 19 20 21 A A A Frequencies -- 1088.5045 1100.6249 1101.1264 Red. masses -- 1.5752 1.2096 1.3567 Frc consts -- 1.0996 0.8633 0.9692 IR Inten -- 0.1030 34.6185 0.6987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 -0.05 0.07 -0.03 0.05 0.04 -0.06 0.02 2 6 -0.02 0.06 0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 3 1 0.37 0.22 -0.02 -0.36 0.07 -0.12 -0.19 0.18 -0.13 4 1 -0.21 -0.11 0.36 -0.31 0.04 -0.12 -0.34 -0.01 0.03 5 1 -0.01 0.21 -0.02 0.01 -0.03 0.00 0.00 0.14 -0.04 6 6 0.01 0.06 -0.08 0.00 0.02 -0.03 0.02 0.03 -0.01 7 6 0.04 -0.09 0.05 0.05 0.01 0.04 -0.06 -0.06 -0.03 8 1 0.01 0.21 0.02 0.01 0.06 0.01 0.00 0.13 0.04 9 1 0.21 -0.11 -0.36 -0.21 -0.04 -0.13 0.42 0.01 0.00 10 1 -0.37 0.22 0.02 -0.30 -0.03 -0.08 0.29 0.19 0.16 11 6 -0.04 0.01 -0.01 0.05 -0.01 0.02 0.07 -0.01 0.02 12 1 0.20 -0.01 0.04 -0.39 0.11 -0.12 -0.25 0.02 -0.06 13 1 0.12 -0.04 0.06 -0.34 0.10 -0.17 -0.23 0.08 -0.11 14 6 0.04 0.01 0.01 0.03 0.00 0.02 -0.08 -0.02 -0.03 15 1 -0.12 -0.04 -0.06 -0.27 -0.08 -0.14 0.32 0.11 0.15 16 1 -0.19 -0.01 -0.04 -0.31 -0.10 -0.10 0.35 0.06 0.09 22 23 24 A A A Frequencies -- 1170.6313 1208.3185 1268.0095 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0808 0.2404 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 4 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 5 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 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 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 9 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 13 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.12 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 16 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6982 1370.8908 1393.0946 Red. masses -- 1.1962 1.2494 1.1026 Frc consts -- 1.2915 1.3834 1.2608 IR Inten -- 0.0216 0.4084 0.7316 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 2 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 3 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 4 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 5 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 6 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 7 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 8 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 9 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.22 0.02 0.40 10 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 11 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 12 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.16 -0.10 13 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 14 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 16 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 -0.07 0.16 0.10 28 29 30 A A A Frequencies -- 1395.6132 1484.1453 1540.5807 Red. masses -- 1.1157 1.8383 3.7956 Frc consts -- 1.2803 2.3857 5.3076 IR Inten -- 0.2932 0.9723 3.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 2 6 0.01 0.01 -0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 3 1 -0.08 -0.18 0.04 0.02 0.42 -0.07 0.19 -0.02 0.08 4 1 -0.10 -0.01 0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 5 1 -0.02 -0.06 0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 6 6 -0.01 0.01 0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 7 6 -0.01 0.01 0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 8 1 0.02 -0.06 -0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 9 1 0.10 -0.01 -0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 10 1 0.08 -0.18 -0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 11 6 -0.01 -0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 12 1 0.16 0.37 -0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 13 1 -0.03 0.36 0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 14 6 0.01 -0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 15 1 0.03 0.36 -0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 16 1 -0.16 0.37 0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 31 32 33 A A A Frequencies -- 1689.7420 1720.4242 3144.6590 Red. masses -- 6.6523 8.8675 1.0978 Frc consts -- 11.1909 15.4640 6.3963 IR Inten -- 3.8890 0.0618 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 1 -0.07 0.21 0.09 -0.12 0.18 -0.01 -0.05 0.06 0.16 4 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 0.01 0.08 0.01 5 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 0.05 -0.04 -0.06 6 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 8 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 10 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 11 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 12 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 13 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 0.24 0.26 -0.34 14 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 15 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 16 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 34 35 36 A A A Frequencies -- 3149.1710 3150.6496 3174.1984 Red. masses -- 1.0938 1.0915 1.1086 Frc consts -- 6.3911 6.3835 6.5812 IR Inten -- 3.0195 0.7741 7.6478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 1 -0.15 0.17 0.51 -0.14 0.16 0.47 0.00 0.00 0.01 4 1 0.04 0.29 0.02 0.04 0.29 0.02 0.01 0.05 0.01 5 1 0.13 -0.12 -0.17 0.19 -0.17 -0.25 0.04 -0.03 -0.05 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 7 6 0.01 0.04 -0.05 -0.01 -0.03 0.04 0.00 0.00 0.00 8 1 0.14 0.13 -0.19 -0.18 -0.16 0.23 0.03 0.03 -0.04 9 1 0.04 -0.31 0.02 -0.03 0.26 -0.02 0.01 -0.05 0.01 10 1 -0.16 -0.18 0.54 0.13 0.15 -0.43 0.00 0.00 0.02 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 0.01 -0.06 12 1 0.01 -0.02 -0.03 -0.02 0.08 0.12 -0.05 0.22 0.33 13 1 0.03 0.03 -0.04 -0.08 -0.08 0.11 -0.28 -0.30 0.40 14 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 15 1 0.02 -0.02 -0.03 0.08 -0.09 -0.11 -0.28 0.30 0.40 16 1 0.00 0.01 -0.02 0.02 0.08 -0.12 -0.05 -0.22 0.33 37 38 39 A A A Frequencies -- 3174.6016 3183.4752 3187.2266 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4428 6.4835 6.2884 IR Inten -- 12.4086 42.2197 18.2731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 2 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 3 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 4 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 5 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 6 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 7 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 8 1 0.33 0.29 -0.43 0.35 0.31 -0.45 -0.04 -0.04 0.06 9 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 10 1 0.08 0.08 -0.25 0.07 0.07 -0.22 -0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 12 1 0.00 0.02 0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 13 1 0.00 -0.01 0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 15 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 16 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 40 41 42 A A A Frequencies -- 3195.8868 3197.8352 3198.5520 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3292 6.3558 6.3318 IR Inten -- 2.2575 4.4709 40.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.07 -0.10 -0.25 0.08 -0.12 -0.29 -0.07 0.09 0.22 4 1 0.05 0.45 0.07 0.06 0.60 0.09 -0.04 -0.39 -0.06 5 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 8 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 9 1 -0.05 0.47 -0.07 0.07 -0.61 0.09 0.04 -0.34 0.05 10 1 -0.08 -0.11 0.26 0.09 0.13 -0.29 0.06 0.08 -0.20 11 6 0.01 0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.00 12 1 0.05 -0.16 -0.29 -0.01 0.02 0.03 0.06 -0.20 -0.35 13 1 -0.14 -0.14 0.21 0.03 0.03 -0.04 -0.19 -0.18 0.28 14 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 -0.21 0.05 -0.05 -0.07 0.18 -0.18 -0.27 16 1 -0.05 -0.16 0.29 -0.01 -0.04 0.07 -0.06 -0.19 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 412.36994 467.75583 735.36553 X 0.99964 -0.00049 -0.02694 Y 0.00049 1.00000 -0.00003 Z 0.02694 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37651 3.85830 2.45421 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.5 (Joules/Mol) 88.86891 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.97 354.84 391.93 560.71 607.31 (Kelvin) 728.09 905.92 986.19 1049.55 1175.12 1260.79 1318.25 1328.34 1350.25 1416.27 1428.02 1505.53 1566.11 1583.55 1584.27 1684.28 1738.50 1824.38 1947.67 1972.40 2004.35 2007.97 2135.35 2216.55 2431.16 2475.30 4524.46 4530.95 4533.08 4566.96 4567.54 4580.30 4585.70 4598.16 4600.97 4602.00 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112362 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224017 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.987 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207597D-51 -51.682779 -119.003996 Total V=0 0.287412D+14 13.458505 30.989353 Vib (Bot) 0.526833D-64 -64.278327 -148.006318 Vib (Bot) 1 0.137739D+01 0.139056 0.320189 Vib (Bot) 2 0.792615D+00 -0.100937 -0.232417 Vib (Bot) 3 0.708586D+00 -0.149608 -0.344485 Vib (Bot) 4 0.460772D+00 -0.336514 -0.774851 Vib (Bot) 5 0.415318D+00 -0.381620 -0.878711 Vib (Bot) 6 0.323033D+00 -0.490753 -1.130001 Vib (V=0) 0.729385D+01 0.862957 1.987031 Vib (V=0) 1 0.196533D+01 0.293436 0.675661 Vib (V=0) 2 0.143714D+01 0.157500 0.362658 Vib (V=0) 3 0.136723D+01 0.135843 0.312789 Vib (V=0) 4 0.117993D+01 0.071858 0.165459 Vib (V=0) 5 0.114999D+01 0.060695 0.139754 Vib (V=0) 6 0.109527D+01 0.039522 0.091004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134819D+06 5.129751 11.811689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017909 0.000014294 0.000009008 2 6 -0.000015156 -0.000013401 0.000007754 3 1 0.000003660 -0.000006465 -0.000007564 4 1 0.000001826 0.000002910 -0.000002334 5 1 -0.000000879 -0.000001202 0.000000346 6 6 0.000010561 -0.000005993 -0.000008456 7 6 0.000031613 -0.000009751 -0.000009998 8 1 0.000000901 0.000001397 0.000002601 9 1 -0.000002536 0.000000624 0.000000789 10 1 -0.000006680 0.000006635 -0.000008540 11 6 0.000031750 -0.000005003 -0.000002538 12 1 0.000006157 0.000000944 -0.000001193 13 1 0.000000142 0.000001764 0.000000808 14 6 -0.000035754 0.000016399 0.000015868 15 1 -0.000002988 -0.000005126 0.000000078 16 1 -0.000004709 0.000001974 0.000003369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035754 RMS 0.000010949 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031220 RMS 0.000005956 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 --- -0.09591 0.00173 0.01117 0.01186 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 0.06488 Eigenvalues --- 0.06679 0.06758 0.08097 0.10014 0.11566 Eigenvalues --- 0.11661 0.13408 0.15902 0.34581 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46857 0.60907 Eigenvalues --- 0.61217 0.72713 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 R14 1 -0.57815 -0.57782 -0.17505 0.17505 0.15642 D21 D2 D24 D1 R6 1 0.15255 -0.15250 0.14061 -0.14056 -0.13471 Angle between quadratic step and forces= 65.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011058 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.00000 0.00000 0.00003 0.00003 2.61134 R2 2.08012 0.00000 0.00000 0.00003 0.00003 2.08015 R3 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 R4 4.00524 0.00000 0.00000 -0.00041 -0.00041 4.00483 R5 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R6 2.64084 0.00002 0.00000 0.00001 0.00001 2.64085 R7 2.61133 0.00000 0.00000 0.00000 0.00000 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.07662 0.00000 0.00000 -0.00002 -0.00002 2.07659 R10 2.08017 -0.00001 0.00000 -0.00002 -0.00002 2.08015 R11 4.00448 0.00002 0.00000 0.00035 0.00035 4.00483 R12 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R13 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R14 2.61337 -0.00003 0.00000 -0.00004 -0.00004 2.61333 R15 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 A1 2.11628 -0.00001 0.00000 -0.00013 -0.00013 2.11615 A2 2.09442 0.00000 0.00000 -0.00004 -0.00004 2.09438 A3 1.73366 0.00000 0.00000 0.00013 0.00013 1.73379 A4 2.00259 0.00000 0.00000 0.00005 0.00005 2.00265 A5 1.55089 0.00000 0.00000 0.00019 0.00019 1.55107 A6 1.77396 0.00000 0.00000 -0.00004 -0.00004 1.77392 A7 2.08824 0.00000 0.00000 -0.00004 -0.00004 2.08820 A8 2.11500 0.00001 0.00000 0.00006 0.00006 2.11507 A9 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A10 2.11502 0.00000 0.00000 0.00005 0.00005 2.11507 A11 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A12 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A13 2.09432 0.00000 0.00000 0.00006 0.00006 2.09438 A14 2.11627 -0.00001 0.00000 -0.00012 -0.00012 2.11615 A15 1.73386 -0.00001 0.00000 -0.00006 -0.00006 1.73379 A16 2.00255 0.00000 0.00000 0.00010 0.00010 2.00265 A17 1.77390 0.00001 0.00000 0.00002 0.00002 1.77392 A18 1.55113 0.00000 0.00000 -0.00005 -0.00005 1.55107 A19 1.58566 0.00000 0.00000 0.00012 0.00012 1.58578 A20 1.57379 0.00000 0.00000 0.00008 0.00008 1.57387 A21 1.91880 0.00001 0.00000 0.00004 0.00004 1.91884 A22 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A23 2.09465 -0.00001 0.00000 -0.00010 -0.00010 2.09455 A24 2.09423 0.00000 0.00000 0.00000 0.00000 2.09424 A25 1.91879 0.00001 0.00000 0.00005 0.00005 1.91884 A26 1.57400 0.00000 0.00000 -0.00013 -0.00013 1.57387 A27 1.58579 0.00000 0.00000 -0.00001 -0.00001 1.58578 A28 2.09425 0.00000 0.00000 -0.00001 -0.00001 2.09424 A29 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A30 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 D1 2.71679 0.00000 0.00000 -0.00028 -0.00028 2.71651 D2 -0.60384 -0.00001 0.00000 -0.00035 -0.00035 -0.60419 D3 -0.01126 0.00000 0.00000 0.00003 0.00003 -0.01123 D4 2.95130 0.00000 0.00000 -0.00005 -0.00005 2.95126 D5 -1.91940 0.00000 0.00000 0.00000 0.00000 -1.91940 D6 1.04316 -0.00001 0.00000 -0.00008 -0.00008 1.04308 D7 1.23350 0.00000 0.00000 0.00006 0.00006 1.23356 D8 -3.03758 0.00000 0.00000 0.00005 0.00005 -3.03753 D9 -0.90484 0.00001 0.00000 0.00010 0.00010 -0.90475 D10 -2.92896 0.00000 0.00000 -0.00003 -0.00003 -2.92900 D11 -0.91686 0.00000 0.00000 -0.00004 -0.00004 -0.91690 D12 1.21587 0.00000 0.00000 0.00001 0.00001 1.21588 D13 -0.92111 0.00000 0.00000 0.00006 0.00006 -0.92105 D14 1.09099 0.00000 0.00000 0.00005 0.00005 1.09105 D15 -3.05946 0.00000 0.00000 0.00010 0.00010 -3.05936 D16 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D17 -2.96484 0.00001 0.00000 0.00017 0.00017 -2.96467 D18 2.96463 0.00000 0.00000 0.00003 0.00003 2.96467 D19 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D20 -2.95141 0.00001 0.00000 0.00015 0.00015 -2.95126 D21 0.60416 0.00000 0.00000 0.00003 0.00003 0.60419 D22 -1.04324 0.00001 0.00000 0.00016 0.00016 -1.04308 D23 0.01114 0.00000 0.00000 0.00008 0.00008 0.01123 D24 -2.71648 0.00000 0.00000 -0.00004 -0.00004 -2.71651 D25 1.91931 0.00000 0.00000 0.00009 0.00009 1.91940 D26 0.90486 0.00000 0.00000 -0.00012 -0.00012 0.90475 D27 3.03770 -0.00001 0.00000 -0.00018 -0.00018 3.03753 D28 -1.23345 0.00000 0.00000 -0.00011 -0.00011 -1.23356 D29 3.05943 0.00000 0.00000 -0.00007 -0.00007 3.05936 D30 -1.09092 0.00000 0.00000 -0.00013 -0.00013 -1.09105 D31 0.92112 0.00000 0.00000 -0.00007 -0.00007 0.92105 D32 -1.21590 0.00000 0.00000 0.00002 0.00002 -1.21588 D33 0.91694 0.00000 0.00000 -0.00004 -0.00004 0.91690 D34 2.92898 0.00001 0.00000 0.00002 0.00002 2.92900 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 -1.78577 0.00000 0.00000 0.00015 0.00015 -1.78562 D37 1.80075 0.00000 0.00000 0.00002 0.00002 1.80077 D38 -1.80065 0.00000 0.00000 -0.00012 -0.00012 -1.80077 D39 2.69678 0.00000 0.00000 0.00001 0.00001 2.69679 D40 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D41 1.78548 0.00000 0.00000 0.00014 0.00014 1.78562 D42 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D43 -2.69694 0.00000 0.00000 0.00015 0.00015 -2.69679 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.233207D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1008 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1195 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3975 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(7,14) 2.1191 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2538 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0012 -DE/DX = 0.0 ! ! A3 A(2,1,11) 99.3313 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.7401 -DE/DX = 0.0 ! ! A5 A(3,1,11) 88.8593 -DE/DX = 0.0 ! ! A6 A(4,1,11) 101.6405 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.6474 -DE/DX = 0.0 ! ! A8 A(1,2,6) 121.1808 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.3948 -DE/DX = 0.0 ! ! A10 A(2,6,7) 121.1815 -DE/DX = 0.0 ! ! A11 A(2,6,8) 118.3949 -DE/DX = 0.0 ! ! A12 A(7,6,8) 119.6467 -DE/DX = 0.0 ! ! A13 A(6,7,9) 119.9959 -DE/DX = 0.0 ! ! A14 A(6,7,10) 121.2531 -DE/DX = 0.0 ! ! A15 A(6,7,14) 99.3426 -DE/DX = 0.0 ! ! A16 A(9,7,10) 114.7377 -DE/DX = 0.0 ! ! A17 A(9,7,14) 101.637 -DE/DX = 0.0 ! ! A18 A(10,7,14) 88.8729 -DE/DX = 0.0 ! ! A19 A(1,11,12) 90.8514 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.1718 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.9392 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2791 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0147 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9908 -DE/DX = 0.0 ! ! A25 A(7,14,11) 109.9388 -DE/DX = 0.0 ! ! A26 A(7,14,15) 90.1837 -DE/DX = 0.0 ! ! A27 A(7,14,16) 90.8592 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9917 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0096 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.275 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 155.6606 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -34.5973 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.6449 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 169.0972 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) -109.9734 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 59.7686 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 70.6746 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -174.0403 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -51.8438 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -167.8172 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -52.5322 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 69.6644 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -52.7758 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 62.5093 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -175.2941 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) -0.0061 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -169.8728 -DE/DX = 0.0 ! ! D18 D(5,2,6,7) 169.8609 -DE/DX = 0.0 ! ! D19 D(5,2,6,8) -0.0058 -DE/DX = 0.0 ! ! D20 D(2,6,7,9) -169.1033 -DE/DX = 0.0 ! ! D21 D(2,6,7,10) 34.6156 -DE/DX = 0.0 ! ! D22 D(2,6,7,14) -59.7733 -DE/DX = 0.0 ! ! D23 D(8,6,7,9) 0.6385 -DE/DX = 0.0 ! ! D24 D(8,6,7,10) -155.6426 -DE/DX = 0.0 ! ! D25 D(8,6,7,14) 109.9684 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) 51.8449 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 174.0475 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) -70.6712 -DE/DX = 0.0 ! ! D29 D(9,7,14,11) 175.2924 -DE/DX = 0.0 ! ! D30 D(9,7,14,15) -62.5049 -DE/DX = 0.0 ! ! D31 D(9,7,14,16) 52.7763 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) -69.6659 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 52.5368 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) 167.818 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0006 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -102.3169 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 103.1754 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) -103.1696 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.5141 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0064 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) 102.3005 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0158 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.5235 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RAM1|ZDO|C6H10|ZH2613|21-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-1.3926062354,-0.604554651,-0.0128208775|C,-0.9 482479263,0.0850918091,-1.1247713163|H,-0.887963448,-1.5206249785,0.33 04088351|H,-2.4366605964,-0.5042798919,0.3149767522|H,-1.6484699376,0. 7255984993,-1.6846744503|C,0.4124880034,0.1587763551,-1.4344376811|C,1 .3614224975,-0.4553193537,-0.6394895646|H,0.7326565392,0.8544677513,-2 .2266226144|H,2.4282845223,-0.2407316595,-0.7922503239|H,1.1514386939, -1.4102198875,-0.1337380978|C,-0.3655920262,0.4752058437,1.4943524418| H,-1.014330696,1.3484447699,1.3337920299|H,-0.7191786719,-0.2397704781 ,2.2521502363|C,0.9809623623,0.5480880469,1.1877843838|H,1.6983981416, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 19:38:31 2016.