Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1124. 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 10-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (C is-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213 TS.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 0.49731 1.58787 1.54136 H 1.35371 2.30928 1.55422 H -0.11665 1.77863 2.45823 C 0.91977 0.37558 1.51734 H 2.03948 0.36763 1.53126 H 0.56845 -0.16326 2.43398 C -1.73288 0.91431 0.00078 H -2.75994 1.12483 0.21462 C -1.21514 -0.51793 0. H -1.87373 -1.34053 0.18571 C 0.10705 -0.66877 -0.25616 H 0.72141 0.18791 -0.43936 H 0.53812 -1.64791 -0.27528 C -0.8266 1.88216 -0.27942 H -1.14858 2.82475 -0.67025 H 0.21449 1.70311 -0.10925 Add virtual bond connecting atoms H16 and C1 Dist= 3.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1198 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1198 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.284 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.6786 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1198 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.5229 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3552 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3552 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.4666 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.9057 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 95.5036 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.8879 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 134.51 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 95.8461 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6001 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 109.6191 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 107.4643 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 120.7599 calculate D2E/DX2 analytically ! ! A11 A(8,7,14) 122.8688 calculate D2E/DX2 analytically ! ! A12 A(9,7,14) 116.3713 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 120.9081 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 115.8778 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 123.2127 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A19 A(7,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A20 A(7,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A22 A(1,16,14) 109.3786 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.843 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 118.562 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -118.4761 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.7572 calculate D2E/DX2 analytically ! ! D5 D(16,1,4,5) 99.0248 calculate D2E/DX2 analytically ! ! D6 D(16,1,4,6) -143.2562 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,14) -130.2173 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,14) -9.0485 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,14) 118.0533 calculate D2E/DX2 analytically ! ! D10 D(8,7,9,10) 1.7412 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,11) -178.6827 calculate D2E/DX2 analytically ! ! D12 D(14,7,9,10) -178.331 calculate D2E/DX2 analytically ! ! D13 D(14,7,9,11) 1.2451 calculate D2E/DX2 analytically ! ! D14 D(8,7,14,15) -24.1172 calculate D2E/DX2 analytically ! ! D15 D(8,7,14,16) 155.8828 calculate D2E/DX2 analytically ! ! D16 D(9,7,14,15) 155.9567 calculate D2E/DX2 analytically ! ! D17 D(9,7,14,16) -24.0433 calculate D2E/DX2 analytically ! ! D18 D(7,9,11,12) 0.1818 calculate D2E/DX2 analytically ! ! D19 D(7,9,11,13) -179.8182 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) 179.7471 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) -0.2529 calculate D2E/DX2 analytically ! ! D22 D(7,14,16,1) -68.1043 calculate D2E/DX2 analytically ! ! D23 D(15,14,16,1) 111.8957 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 70 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497312 1.587866 1.541365 2 1 0 1.353705 2.309279 1.554221 3 1 0 -0.116650 1.778626 2.458235 4 6 0 0.919771 0.375582 1.517343 5 1 0 2.039481 0.367631 1.531258 6 1 0 0.568448 -0.163256 2.433980 7 6 0 -1.732877 0.914314 0.000781 8 1 0 -2.759940 1.124826 0.214618 9 6 0 -1.215139 -0.517928 0.000000 10 1 0 -1.873728 -1.340529 0.185714 11 6 0 0.107054 -0.668772 -0.256161 12 1 0 0.721411 0.187910 -0.439356 13 1 0 0.538116 -1.647915 -0.275283 14 6 0 -0.826605 1.882158 -0.279424 15 1 0 -1.148579 2.824753 -0.670253 16 1 0 0.214492 1.703111 -0.109248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119826 0.000000 3 H 1.119817 1.805762 0.000000 4 C 1.284009 1.982130 1.981913 0.000000 5 H 1.966561 2.059323 2.738447 1.119825 0.000000 6 H 1.966786 2.739348 2.059333 1.119820 1.805737 7 C 2.792994 3.726405 3.065666 3.102698 4.107543 8 H 3.547444 4.485481 3.528209 3.974763 5.034018 9 C 3.121324 4.124035 3.538892 2.767406 3.704257 10 H 4.004387 5.060655 4.240377 3.538631 4.476774 11 C 2.911325 3.701406 3.661659 2.212804 2.829006 12 H 2.435847 2.978985 3.410096 1.975661 2.377589 13 H 3.711085 4.435274 4.431932 2.730148 3.095176 14 C 2.270383 2.880701 2.830112 2.923691 3.713059 15 H 3.021606 3.387540 3.456399 3.880990 4.587791 16 H 1.678628 2.105321 2.589851 2.214847 2.793806 6 7 8 9 10 6 H 0.000000 7 C 3.518197 0.000000 8 H 4.202725 1.070000 0.000000 9 C 3.038295 1.522948 2.265196 0.000000 10 H 3.522059 2.266794 2.619959 1.070000 0.000000 11 C 2.775840 2.440805 3.414423 1.355200 2.137757 12 H 2.898754 2.597097 3.664055 2.107479 3.075969 13 H 3.089537 3.434914 4.336504 2.103938 2.474671 14 C 3.673207 1.355200 2.134342 2.447335 3.420311 15 H 4.638172 2.107479 2.503843 3.409866 4.313709 16 H 3.174369 2.103938 3.047384 2.643633 3.702891 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.716524 2.300523 3.784692 0.000000 15 H 3.735345 3.240851 4.796425 1.070000 0.000000 16 H 2.378856 1.631493 3.370708 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480977 -0.681288 0.216899 2 1 0 -2.318714 -1.104842 -0.393682 3 1 0 -1.604572 -1.057944 1.264202 4 6 0 -1.495900 0.602293 0.187271 5 1 0 -2.358867 0.953697 -0.433865 6 1 0 -1.643379 1.000619 1.223410 7 6 0 1.307616 -0.714373 0.370098 8 1 0 1.914710 -1.231706 1.083332 9 6 0 1.259269 0.807628 0.346699 10 1 0 1.851744 1.386818 1.023760 11 6 0 0.437181 1.359134 -0.578817 12 1 0 -0.131223 0.733906 -1.235251 13 1 0 0.356226 2.423459 -0.653380 14 6 0 0.546820 -1.355028 -0.550401 15 1 0 0.797772 -2.348142 -0.859668 16 1 0 -0.307753 -0.866065 -0.969353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6081815 3.5113860 2.3899999 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 142.1960861552 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) = 0.235198978901 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0110 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=1.57D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.51D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.98D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.32D-05 Max=8.72D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.47D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.93D-06 Max=1.03D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.60D-07 Max=1.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 35 RMS=4.40D-08 Max=4.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.61D-09 Max=7.42D-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 -- -1.38171 -1.22984 -1.10820 -0.87808 -0.77764 Alpha occ. eigenvalues -- -0.69052 -0.63043 -0.59285 -0.54564 -0.51670 Alpha occ. eigenvalues -- -0.50218 -0.46706 -0.44417 -0.41551 -0.40783 Alpha occ. eigenvalues -- -0.33755 -0.32101 Alpha virt. eigenvalues -- 0.01550 0.02946 0.09172 0.13177 0.15421 Alpha virt. eigenvalues -- 0.16325 0.17125 0.17241 0.17573 0.18170 Alpha virt. eigenvalues -- 0.18905 0.19675 0.20277 0.21015 0.21221 Alpha virt. eigenvalues -- 0.21545 0.22810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.233336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.900965 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.893151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.246444 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.899650 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895882 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.146989 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872156 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.159313 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869818 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.172538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865880 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.891575 0.000000 0.000000 0.000000 14 C 0.000000 4.223745 0.000000 0.000000 15 H 0.000000 0.000000 0.887760 0.000000 16 H 0.000000 0.000000 0.000000 0.840800 Mulliken charges: 1 1 C -0.233336 2 H 0.099035 3 H 0.106849 4 C -0.246444 5 H 0.100350 6 H 0.104118 7 C -0.146989 8 H 0.127844 9 C -0.159313 10 H 0.130182 11 C -0.172538 12 H 0.134120 13 H 0.108425 14 C -0.223745 15 H 0.112240 16 H 0.159200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027452 4 C -0.041977 7 C -0.019144 9 C -0.029130 11 C 0.070008 14 C 0.047695 APT charges: 1 1 C -0.233336 2 H 0.099035 3 H 0.106849 4 C -0.246444 5 H 0.100350 6 H 0.104118 7 C -0.146989 8 H 0.127844 9 C -0.159313 10 H 0.130182 11 C -0.172538 12 H 0.134120 13 H 0.108425 14 C -0.223745 15 H 0.112240 16 H 0.159200 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027452 4 C -0.041977 7 C -0.019144 9 C -0.029130 11 C 0.070008 14 C 0.047695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1994 Y= -0.0111 Z= 0.3021 Tot= 1.2369 N-N= 1.421960861552D+02 E-N=-2.400339764040D+02 KE=-2.139398156376D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.811 0.213 55.093 13.190 1.691 31.233 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 0.002546689 0.116999720 0.085815298 2 1 -0.016490776 0.019257319 -0.024453104 3 1 -0.024672256 0.016383139 -0.023356836 4 6 0.073955985 -0.095461194 0.078631094 5 1 -0.001354575 -0.026754150 -0.027606195 6 1 -0.008832322 -0.029227989 -0.023209966 7 6 0.040113080 -0.058600935 -0.009606729 8 1 -0.018467470 -0.002507921 -0.003684435 9 6 -0.004860753 0.073923545 -0.001330933 10 1 -0.013571688 -0.009010133 0.003533345 11 6 -0.033383374 -0.018664676 0.006864906 12 1 0.022013985 0.000597573 -0.027604727 13 1 0.012303089 -0.016378325 -0.001400666 14 6 -0.048643573 -0.008484574 -0.003950616 15 1 -0.002511987 0.023095160 0.004335970 16 1 0.021855946 0.014833441 -0.032976404 ------------------------------------------------------------------- Cartesian Forces: Max 0.116999720 RMS 0.037271310 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.163444224 RMS 0.037075905 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02362 -0.01484 -0.00217 0.00489 0.01650 Eigenvalues --- 0.02145 0.02498 0.03081 0.03333 0.03481 Eigenvalues --- 0.03818 0.05488 0.06670 0.07691 0.08484 Eigenvalues --- 0.09880 0.10526 0.10620 0.11502 0.11742 Eigenvalues --- 0.13491 0.14309 0.15268 0.17443 0.20649 Eigenvalues --- 0.23637 0.29263 0.31822 0.32373 0.34036 Eigenvalues --- 0.34287 0.38964 0.39217 0.40839 0.41230 Eigenvalues --- 0.41886 0.42604 0.68005 0.74866 0.87913 Eigenvalues --- 1.00981 1.52142 Eigenvectors required to have negative eigenvalues: D18 D20 D17 A22 D12 1 0.51265 0.38142 -0.30769 0.26938 0.26697 D16 D2 D3 A5 D6 1 -0.18612 0.18417 -0.16704 -0.15375 0.14441 RFO step: Lambda0=1.990876242D-02 Lambda=-1.21526810D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.14233805 RMS(Int)= 0.02270285 Iteration 2 RMS(Cart)= 0.04027387 RMS(Int)= 0.00239992 Iteration 3 RMS(Cart)= 0.00127487 RMS(Int)= 0.00198631 Iteration 4 RMS(Cart)= 0.00000614 RMS(Int)= 0.00198631 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00198631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11617 -0.00049 0.00000 -0.00954 -0.00954 2.10662 R2 2.11615 -0.00281 0.00000 -0.01204 -0.01204 2.10410 R3 2.42643 0.16344 0.00000 0.08268 0.08268 2.50911 R4 3.17215 0.06888 0.00000 -0.07527 -0.07527 3.09687 R5 2.11616 -0.00151 0.00000 -0.01026 -0.01026 2.10590 R6 2.11615 -0.00216 0.00000 -0.00752 -0.00752 2.10863 R7 2.02201 0.01650 0.00000 0.02364 0.02364 2.04565 R8 2.87795 -0.03459 0.00000 -0.12178 -0.12178 2.75618 R9 2.56096 0.01224 0.00000 0.00991 0.00991 2.57086 R10 2.02201 0.01589 0.00000 0.02016 0.02016 2.04216 R11 2.56096 0.00893 0.00000 0.02938 0.02938 2.59034 R12 2.02201 0.01784 0.00000 0.03732 0.03732 2.05933 R13 2.02201 0.01997 0.00000 0.01827 0.01827 2.04027 R14 2.02201 0.01952 0.00000 0.02032 0.02032 2.04233 R15 2.02201 0.04828 0.00000 0.04855 0.04855 2.07055 A1 1.87565 0.00466 0.00000 0.01943 0.01558 1.89123 A2 1.93567 0.02381 0.00000 0.04257 0.04221 1.97788 A3 1.66685 -0.02316 0.00000 -0.03451 -0.03689 1.62997 A4 1.93536 0.01428 0.00000 0.02669 0.02723 1.96259 A5 2.34764 -0.03788 0.00000 -0.09400 -0.09490 2.25275 A6 1.67283 0.02484 0.00000 0.05322 0.05375 1.72658 A7 1.91288 0.05121 0.00000 0.05623 0.05486 1.96775 A8 1.91322 0.05125 0.00000 0.05120 0.04982 1.96304 A9 1.87561 -0.01405 0.00000 -0.01858 -0.02105 1.85455 A10 2.10766 -0.04601 0.00000 0.01319 0.01092 2.11858 A11 2.14446 -0.03544 0.00000 -0.05214 -0.05407 2.09040 A12 2.03106 0.08146 0.00000 0.03881 0.03672 2.06779 A13 2.11024 -0.04451 0.00000 0.00498 0.00491 2.11515 A14 2.02245 0.07910 0.00000 0.01061 0.01054 2.03299 A15 2.15047 -0.03467 0.00000 -0.01544 -0.01551 2.13495 A16 2.09836 0.02431 0.00000 -0.02602 -0.03327 2.06509 A17 2.09241 -0.00733 0.00000 0.01412 0.00687 2.09929 A18 2.09241 -0.01698 0.00000 0.01190 0.00447 2.09689 A19 2.09836 -0.01619 0.00000 -0.00247 -0.00251 2.09585 A20 2.09241 0.04196 0.00000 0.04486 0.04482 2.13723 A21 2.09241 -0.02577 0.00000 -0.04239 -0.04242 2.04999 A22 1.90902 0.00247 0.00000 0.14088 0.14088 2.04990 D1 0.01471 -0.00774 0.00000 0.01354 0.01306 0.02777 D2 2.06930 0.03561 0.00000 0.05432 0.05511 2.12440 D3 -2.06780 -0.03844 0.00000 -0.05599 -0.05671 -2.12451 D4 -0.01321 0.00492 0.00000 -0.01521 -0.01467 -0.02788 D5 1.72831 -0.01908 0.00000 0.00426 0.00356 1.73187 D6 -2.50029 0.02427 0.00000 0.04504 0.04561 -2.45469 D7 -2.27272 0.02824 0.00000 -0.16195 -0.16434 -2.43707 D8 -0.15793 -0.01918 0.00000 -0.23957 -0.23651 -0.39443 D9 2.06042 0.00391 0.00000 -0.20775 -0.20842 1.85200 D10 0.03039 -0.01967 0.00000 -0.13056 -0.12951 -0.09912 D11 -3.11860 -0.03228 0.00000 -0.10898 -0.10779 3.05679 D12 -3.11246 -0.01451 0.00000 -0.24893 -0.25012 2.92060 D13 0.02173 -0.02712 0.00000 -0.22736 -0.22840 -0.20667 D14 -0.42093 -0.01044 0.00000 0.00458 0.00589 -0.41504 D15 2.72067 -0.02702 0.00000 -0.01143 -0.01024 2.71043 D16 2.72196 -0.01571 0.00000 0.12563 0.12444 2.84640 D17 -0.41964 -0.03229 0.00000 0.10962 0.10832 -0.31132 D18 0.00317 -0.01328 0.00000 -0.27083 -0.27004 -0.26686 D19 -3.13842 0.00653 0.00000 -0.04633 -0.04698 3.09779 D20 3.13718 -0.02624 0.00000 -0.24860 -0.24795 2.88923 D21 -0.00441 -0.00643 0.00000 -0.02410 -0.02489 -0.02931 D22 -1.18864 -0.03154 0.00000 0.06488 0.06476 -1.12388 D23 1.95295 -0.04807 0.00000 0.04892 0.04904 2.00199 Item Value Threshold Converged? Maximum Force 0.163444 0.000450 NO RMS Force 0.037076 0.000300 NO Maximum Displacement 0.612759 0.001800 NO RMS Displacement 0.149306 0.001200 NO Predicted change in Energy=-4.978698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544669 1.598800 1.590778 2 1 0 1.409494 2.301845 1.567762 3 1 0 -0.067984 1.825850 2.492367 4 6 0 0.903456 0.321876 1.530025 5 1 0 2.009016 0.186172 1.495431 6 1 0 0.544094 -0.264430 2.408777 7 6 0 -1.740909 0.872197 -0.112305 8 1 0 -2.799767 1.066906 0.000543 9 6 0 -1.194947 -0.471401 0.042332 10 1 0 -1.817105 -1.294822 0.362857 11 6 0 0.141428 -0.622384 -0.222718 12 1 0 0.654251 0.172600 -0.763614 13 1 0 0.617982 -1.581889 -0.088835 14 6 0 -0.875118 1.911021 -0.260815 15 1 0 -1.226282 2.858256 -0.644816 16 1 0 0.183992 1.837060 0.010020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114776 0.000000 3 H 1.113444 1.806767 0.000000 4 C 1.327763 2.043961 2.032667 0.000000 5 H 2.036890 2.200166 2.827782 1.114394 0.000000 6 H 2.034883 2.835840 2.179655 1.115841 1.784163 7 C 2.941480 3.845979 3.239205 3.161133 4.137315 8 H 3.741258 4.658233 3.774629 4.075321 5.112218 9 C 3.116036 4.098895 3.542609 2.691804 3.579005 10 H 3.931770 4.979834 4.163272 3.373046 4.256203 11 C 2.895691 3.655807 3.661883 2.131764 2.663396 12 H 2.754854 3.246443 3.722402 2.311961 2.634171 13 H 3.597674 4.295834 4.329646 2.515258 2.751529 14 C 2.354076 2.952269 2.870319 2.982585 3.791798 15 H 3.117752 3.486031 3.499919 3.962189 4.710397 16 H 1.638796 2.035790 2.495128 2.263587 2.874472 6 7 8 9 10 6 H 0.000000 7 C 3.587341 0.000000 8 H 4.330526 1.082510 0.000000 9 C 2.944005 1.458506 2.223416 0.000000 10 H 3.289796 2.219810 2.583536 1.080666 0.000000 11 C 2.686082 2.406066 3.399143 1.370747 2.151958 12 H 3.204247 2.578843 3.648830 2.117503 3.087047 13 H 2.824752 3.404035 4.324940 2.130047 2.493207 14 C 3.724711 1.360443 2.117808 2.422833 3.399078 15 H 4.712730 2.119632 2.470077 3.399966 4.314225 16 H 3.209356 2.156656 3.081565 2.689146 3.733304 11 12 13 14 15 11 C 0.000000 12 H 1.089750 0.000000 13 H 1.079665 1.880125 0.000000 14 C 2.730010 2.369364 3.802544 0.000000 15 H 3.763463 3.280742 4.839970 1.080753 0.000000 16 H 2.470798 1.894751 3.447800 1.095689 1.860248 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454486 -0.851183 0.218198 2 1 0 -2.207464 -1.362279 -0.425643 3 1 0 -1.545886 -1.254085 1.252158 4 6 0 -1.542788 0.473103 0.180456 5 1 0 -2.374887 0.831086 -0.468647 6 1 0 -1.719503 0.917712 1.188521 7 6 0 1.463283 -0.494068 0.324946 8 1 0 2.204039 -0.905270 0.998757 9 6 0 1.105642 0.919464 0.360439 10 1 0 1.502556 1.578273 1.119563 11 6 0 0.233257 1.353624 -0.603613 12 1 0 0.059170 0.714554 -1.468968 13 1 0 -0.104512 2.379073 -0.610215 14 6 0 0.744127 -1.325163 -0.476864 15 1 0 1.136073 -2.297406 -0.739829 16 1 0 -0.243800 -1.056323 -0.867069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6405718 3.4510099 2.3555987 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 141.6393306296 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998072 0.011589 0.003653 -0.060868 Ang= 7.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.189530906139 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0089 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 0.021914912 0.048839275 0.069603624 2 1 -0.012470948 0.013031561 -0.020799041 3 1 -0.020697380 0.012222031 -0.020106587 4 6 0.045792480 -0.044169045 0.057077984 5 1 -0.004219751 -0.015561799 -0.026156311 6 1 -0.012949106 -0.018314127 -0.020637734 7 6 0.025507834 -0.015734702 0.007590951 8 1 -0.012490494 -0.004752428 -0.006905308 9 6 0.005056483 0.033509521 -0.010068875 10 1 -0.007625711 -0.005502685 0.004839540 11 6 -0.023794999 -0.006478641 0.004921117 12 1 0.011750995 -0.002504875 -0.008551246 13 1 0.008463389 -0.009647015 -0.001060541 14 6 -0.027512895 -0.008598612 -0.008066092 15 1 -0.002781573 0.014637228 0.006492730 16 1 0.006056764 0.009024315 -0.028174209 ------------------------------------------------------------------- Cartesian Forces: Max 0.069603624 RMS 0.022481749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082320805 RMS 0.020163686 Search for a saddle point. Step number 2 out of a maximum of 70 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 --- -0.01999 -0.00465 0.00109 0.00509 0.01631 Eigenvalues --- 0.02115 0.02670 0.03068 0.03369 0.03621 Eigenvalues --- 0.03842 0.05438 0.06688 0.07645 0.08478 Eigenvalues --- 0.09876 0.10561 0.10618 0.11469 0.11732 Eigenvalues --- 0.13500 0.14303 0.15324 0.17453 0.20621 Eigenvalues --- 0.23617 0.29404 0.31821 0.32373 0.34038 Eigenvalues --- 0.34287 0.38954 0.39216 0.40831 0.41231 Eigenvalues --- 0.41885 0.42606 0.68007 0.74874 0.88827 Eigenvalues --- 1.00937 1.52353 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D22 1 0.46843 0.42702 -0.30132 0.25592 0.25573 D11 D3 D15 A5 D2 1 -0.24804 -0.18899 -0.18059 -0.17231 0.15273 RFO step: Lambda0=1.828709234D-02 Lambda=-7.28768522D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.14766233 RMS(Int)= 0.01073758 Iteration 2 RMS(Cart)= 0.03386961 RMS(Int)= 0.00098154 Iteration 3 RMS(Cart)= 0.00037272 RMS(Int)= 0.00096276 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00096276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10662 -0.00103 0.00000 -0.00957 -0.00957 2.09705 R2 2.10410 -0.00240 0.00000 -0.00974 -0.00974 2.09436 R3 2.50911 0.08232 0.00000 0.02502 0.02502 2.53413 R4 3.09687 0.04200 0.00000 0.18127 0.18127 3.27814 R5 2.10590 -0.00148 0.00000 -0.00676 -0.00676 2.09914 R6 2.10863 -0.00246 0.00000 -0.00985 -0.00985 2.09879 R7 2.04565 0.01064 0.00000 0.01388 0.01388 2.05953 R8 2.75618 -0.01199 0.00000 -0.04741 -0.04741 2.70877 R9 2.57086 0.00311 0.00000 0.00221 0.00221 2.57307 R10 2.04216 0.01002 0.00000 0.01545 0.01545 2.05761 R11 2.59034 -0.00053 0.00000 -0.00653 -0.00653 2.58380 R12 2.05933 0.00795 0.00000 0.00938 0.00938 2.06871 R13 2.04027 0.01218 0.00000 0.01138 0.01138 2.05165 R14 2.04233 0.01143 0.00000 0.01054 0.01054 2.05286 R15 2.07055 0.02497 0.00000 -0.00914 -0.00914 2.06141 A1 1.89123 0.00253 0.00000 0.02645 0.02224 1.91347 A2 1.97788 0.01749 0.00000 0.03254 0.03187 2.00975 A3 1.62997 -0.01699 0.00000 -0.05660 -0.05788 1.57209 A4 1.96259 0.01664 0.00000 0.03932 0.03900 2.00158 A5 2.25275 -0.02648 0.00000 -0.08500 -0.08546 2.16729 A6 1.72658 0.00586 0.00000 0.03650 0.03706 1.76365 A7 1.96775 0.03151 0.00000 0.03728 0.03582 2.00357 A8 1.96304 0.03239 0.00000 0.04233 0.04087 2.00391 A9 1.85455 -0.00740 0.00000 0.01359 0.01125 1.86580 A10 2.11858 -0.02608 0.00000 -0.02017 -0.02017 2.09841 A11 2.09040 -0.01555 0.00000 -0.01427 -0.01427 2.07613 A12 2.06779 0.04221 0.00000 0.03398 0.03398 2.10176 A13 2.11515 -0.02408 0.00000 -0.04073 -0.04172 2.07343 A14 2.03299 0.04221 0.00000 0.05101 0.04999 2.08298 A15 2.13495 -0.01807 0.00000 -0.01137 -0.01244 2.12251 A16 2.06509 0.01220 0.00000 0.00233 0.00175 2.06684 A17 2.09929 -0.00230 0.00000 0.00314 0.00256 2.10185 A18 2.09689 -0.01056 0.00000 -0.01833 -0.01894 2.07795 A19 2.09585 -0.00803 0.00000 -0.01264 -0.01368 2.08217 A20 2.13723 0.02333 0.00000 0.00344 0.00239 2.13962 A21 2.04999 -0.01537 0.00000 0.01036 0.00930 2.05929 A22 2.04990 0.01173 0.00000 -0.15905 -0.15905 1.89085 D1 0.02777 -0.00431 0.00000 0.04793 0.04802 0.07579 D2 2.12440 0.03227 0.00000 0.12321 0.12440 2.24880 D3 -2.12451 -0.03440 0.00000 -0.04375 -0.04472 -2.16923 D4 -0.02788 0.00218 0.00000 0.03153 0.03166 0.00378 D5 1.73187 -0.01671 0.00000 0.00877 0.00799 1.73987 D6 -2.45469 0.01987 0.00000 0.08404 0.08437 -2.37031 D7 -2.43707 0.01619 0.00000 -0.06209 -0.06452 -2.50158 D8 -0.39443 -0.00906 0.00000 -0.11989 -0.11716 -0.51160 D9 1.85200 0.00091 0.00000 -0.08901 -0.08931 1.76268 D10 -0.09912 -0.00761 0.00000 0.07334 0.07371 -0.02541 D11 3.05679 -0.01128 0.00000 0.15722 0.15685 -3.06955 D12 2.92060 -0.00310 0.00000 0.06812 0.06849 2.98909 D13 -0.20667 -0.00677 0.00000 0.15200 0.15163 -0.05504 D14 -0.41504 0.00229 0.00000 0.05611 0.05631 -0.35873 D15 2.71043 -0.00347 0.00000 0.14380 0.14359 2.85402 D16 2.84640 -0.00130 0.00000 0.06174 0.06195 2.90835 D17 -0.31132 -0.00707 0.00000 0.14943 0.14923 -0.16209 D18 -0.26686 -0.00250 0.00000 -0.14349 -0.14373 -0.41060 D19 3.09779 0.00212 0.00000 -0.07664 -0.07703 3.02076 D20 2.88923 -0.00617 0.00000 -0.05833 -0.05794 2.83129 D21 -0.02931 -0.00155 0.00000 0.00853 0.00877 -0.02054 D22 -1.12388 -0.01321 0.00000 -0.21341 -0.21376 -1.33764 D23 2.00199 -0.01878 0.00000 -0.12811 -0.12777 1.87422 Item Value Threshold Converged? Maximum Force 0.082321 0.000450 NO RMS Force 0.020164 0.000300 NO Maximum Displacement 0.456335 0.001800 NO RMS Displacement 0.150565 0.001200 NO Predicted change in Energy=-2.717982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603357 1.653773 1.564593 2 1 0 1.502854 2.285938 1.413837 3 1 0 0.006093 2.051347 2.409291 4 6 0 0.836244 0.334135 1.615648 5 1 0 1.908982 0.048512 1.576084 6 1 0 0.396568 -0.183127 2.494641 7 6 0 -1.717809 0.833524 -0.081935 8 1 0 -2.780318 0.983871 0.108468 9 6 0 -1.163097 -0.488186 -0.073724 10 1 0 -1.816761 -1.330005 0.149065 11 6 0 0.185547 -0.649859 -0.230263 12 1 0 0.750270 0.141603 -0.733332 13 1 0 0.638847 -1.629684 -0.115473 14 6 0 -0.905219 1.921705 -0.179635 15 1 0 -1.340238 2.891667 -0.403334 16 1 0 0.180950 1.852442 -0.106141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109709 0.000000 3 H 1.108289 1.812802 0.000000 4 C 1.341002 2.072349 2.065874 0.000000 5 H 2.069215 2.279767 2.885579 1.110816 0.000000 6 H 2.069288 2.913466 2.269940 1.110631 1.784600 7 C 2.961701 3.836601 3.265140 3.107147 4.064343 8 H 3.744105 4.663145 3.767941 3.971557 5.001832 9 C 3.223729 4.125033 3.739198 2.743639 3.528113 10 H 4.094340 5.068978 4.457013 3.458130 4.221120 11 C 2.950050 3.613485 3.781001 2.190672 2.592459 12 H 2.754759 3.126482 3.751933 2.358425 2.585475 13 H 3.688491 4.291549 4.508303 2.625325 2.700176 14 C 2.321620 2.910435 2.747696 2.962450 3.809347 15 H 3.030294 3.428146 3.229490 3.918461 4.749637 16 H 1.734718 2.060505 2.529335 2.387305 3.011667 6 7 8 9 10 6 H 0.000000 7 C 3.484668 0.000000 8 H 4.141052 1.089854 0.000000 9 C 3.020284 1.433419 2.194436 0.000000 10 H 3.422847 2.178075 2.506814 1.088840 0.000000 11 C 2.772629 2.417683 3.402965 1.367290 2.148425 12 H 3.263489 2.644708 3.726002 2.119596 3.087702 13 H 2.993980 3.409155 4.309466 2.133485 2.487930 14 C 3.643723 1.361611 2.116254 2.425962 3.393018 15 H 4.568272 2.117029 2.444475 3.400504 4.284243 16 H 3.309697 2.155009 3.093473 2.699268 3.766158 11 12 13 14 15 11 C 0.000000 12 H 1.094716 0.000000 13 H 1.085685 1.879261 0.000000 14 C 2.793792 2.493188 3.873062 0.000000 15 H 3.860102 3.470155 4.943911 1.086329 0.000000 16 H 2.505382 1.909047 3.512115 1.090853 1.866099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587317 -0.697749 0.121610 2 1 0 -2.327574 -1.003997 -0.646301 3 1 0 -1.753984 -1.277228 1.051519 4 6 0 -1.466204 0.625718 0.300644 5 1 0 -2.176993 1.242617 -0.289381 6 1 0 -1.545337 0.962498 1.356020 7 6 0 1.366967 -0.649775 0.325502 8 1 0 2.011350 -1.137219 1.056906 9 6 0 1.273052 0.780011 0.285742 10 1 0 1.836574 1.363098 1.012395 11 6 0 0.395822 1.370064 -0.581314 12 1 0 0.083054 0.809431 -1.468033 13 1 0 0.228097 2.442230 -0.549037 14 6 0 0.546442 -1.416315 -0.444652 15 1 0 0.769502 -2.471895 -0.571562 16 1 0 -0.297256 -1.001264 -0.997706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522455 3.4474559 2.3085980 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 141.1490966219 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997930 -0.012882 -0.003037 0.062935 Ang= -7.37 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) = 0.164153625566 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026385053 0.025009696 0.057902150 2 1 -0.010048602 0.008762184 -0.019706545 3 1 -0.017588693 0.008373378 -0.018173545 4 6 0.035415317 -0.019799436 0.052040198 5 1 -0.005123706 -0.012394699 -0.022685959 6 1 -0.015101924 -0.014160490 -0.018215911 7 6 0.015530337 0.003625172 0.000680247 8 1 -0.008991367 -0.003764337 -0.006170369 9 6 0.008329962 0.012096698 0.005190626 10 1 -0.004398070 -0.004902777 0.002999676 11 6 -0.020563878 -0.004107020 -0.005608676 12 1 0.009713243 -0.002511256 -0.001413778 13 1 0.006165256 -0.005280894 0.000101982 14 6 -0.025040497 -0.009104001 -0.009748638 15 1 0.000098300 0.010333087 0.008492622 16 1 0.005219268 0.007824694 -0.025684081 ------------------------------------------------------------------- Cartesian Forces: Max 0.057902150 RMS 0.017567859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048678121 RMS 0.014376143 Search for a saddle point. Step number 3 out of a maximum of 70 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 --- -0.01489 -0.00057 0.00418 0.00631 0.01900 Eigenvalues --- 0.02033 0.02683 0.03044 0.03430 0.03545 Eigenvalues --- 0.03805 0.05413 0.06673 0.07538 0.08476 Eigenvalues --- 0.09872 0.10561 0.10613 0.11471 0.11717 Eigenvalues --- 0.13486 0.14280 0.15368 0.17287 0.20563 Eigenvalues --- 0.23458 0.29656 0.31820 0.32373 0.34049 Eigenvalues --- 0.34286 0.38977 0.39226 0.40829 0.41231 Eigenvalues --- 0.41889 0.42610 0.68011 0.74873 0.88915 Eigenvalues --- 1.00876 1.52298 Eigenvectors required to have negative eigenvalues: A22 D18 D20 D17 A5 1 0.42007 0.41737 0.28566 -0.27225 -0.26366 D2 D6 D8 D3 D12 1 0.22664 0.20714 -0.18503 -0.17848 0.14983 RFO step: Lambda0=2.465057588D-02 Lambda=-5.71673243D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.10044019 RMS(Int)= 0.00548676 Iteration 2 RMS(Cart)= 0.01716039 RMS(Int)= 0.00052100 Iteration 3 RMS(Cart)= 0.00011014 RMS(Int)= 0.00051725 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00051725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09705 -0.00048 0.00000 -0.00592 -0.00592 2.09113 R2 2.09436 -0.00137 0.00000 -0.00443 -0.00443 2.08993 R3 2.53413 0.04868 0.00000 0.00890 0.00890 2.54302 R4 3.27814 0.03389 0.00000 0.20399 0.20399 3.48213 R5 2.09914 -0.00095 0.00000 -0.00592 -0.00592 2.09322 R6 2.09879 -0.00184 0.00000 -0.00594 -0.00594 2.09285 R7 2.05953 0.00717 0.00000 0.00787 0.00787 2.06740 R8 2.70877 0.00405 0.00000 -0.01348 -0.01348 2.69529 R9 2.57307 0.00012 0.00000 0.00240 0.00240 2.57547 R10 2.05761 0.00704 0.00000 0.00837 0.00837 2.06598 R11 2.58380 -0.00242 0.00000 -0.00428 -0.00428 2.57952 R12 2.06871 0.00384 0.00000 0.00624 0.00624 2.07495 R13 2.05165 0.00735 0.00000 0.00608 0.00608 2.05773 R14 2.05286 0.00744 0.00000 0.00554 0.00554 2.05841 R15 2.06141 0.01921 0.00000 -0.00937 -0.00937 2.05205 A1 1.91347 0.00133 0.00000 0.01145 0.01081 1.92428 A2 2.00975 0.01179 0.00000 0.02506 0.02337 2.03312 A3 1.57209 -0.01423 0.00000 -0.04525 -0.04463 1.52746 A4 2.00158 0.01492 0.00000 0.02349 0.02302 2.02461 A5 2.16729 -0.02131 0.00000 0.03328 0.03353 2.20082 A6 1.76365 0.00196 0.00000 -0.05968 -0.05927 1.70438 A7 2.00357 0.02199 0.00000 0.02794 0.02690 2.03047 A8 2.00391 0.02326 0.00000 0.02689 0.02585 2.02975 A9 1.86580 -0.00494 0.00000 0.01766 0.01611 1.88191 A10 2.09841 -0.01935 0.00000 -0.00522 -0.00556 2.09285 A11 2.07613 -0.01026 0.00000 -0.02271 -0.02300 2.05313 A12 2.10176 0.02997 0.00000 0.02271 0.02240 2.12416 A13 2.07343 -0.01482 0.00000 -0.00997 -0.01014 2.06329 A14 2.08298 0.02827 0.00000 0.01917 0.01900 2.10198 A15 2.12251 -0.01314 0.00000 -0.01220 -0.01236 2.11015 A16 2.06684 0.01087 0.00000 0.01260 0.01253 2.07937 A17 2.10185 -0.00135 0.00000 0.00115 0.00108 2.10293 A18 2.07795 -0.00879 0.00000 -0.02001 -0.02008 2.05787 A19 2.08217 -0.00390 0.00000 -0.00789 -0.00869 2.07348 A20 2.13962 0.01691 0.00000 -0.00144 -0.00225 2.13737 A21 2.05929 -0.01267 0.00000 0.00481 0.00398 2.06327 A22 1.89085 0.01057 0.00000 -0.18331 -0.18331 1.70754 D1 0.07579 -0.00273 0.00000 -0.00986 -0.00964 0.06615 D2 2.24880 0.03007 0.00000 0.06319 0.06409 2.31289 D3 -2.16923 -0.03049 0.00000 -0.07354 -0.07421 -2.24344 D4 0.00378 0.00231 0.00000 -0.00049 -0.00049 0.00329 D5 1.73987 -0.01502 0.00000 -0.08423 -0.08478 1.65508 D6 -2.37031 0.01777 0.00000 -0.01118 -0.01106 -2.38137 D7 -2.50158 0.01257 0.00000 0.16274 0.16406 -2.33752 D8 -0.51160 -0.00283 0.00000 0.15347 0.15333 -0.35826 D9 1.76268 0.00341 0.00000 0.15261 0.15142 1.91410 D10 -0.02541 -0.00397 0.00000 0.03928 0.03936 0.01395 D11 -3.06955 -0.00681 0.00000 0.07424 0.07435 -2.99520 D12 2.98909 -0.00143 0.00000 -0.01037 -0.01048 2.97862 D13 -0.05504 -0.00427 0.00000 0.02459 0.02451 -0.03054 D14 -0.35873 0.00494 0.00000 0.04117 0.04141 -0.31732 D15 2.85402 -0.00021 0.00000 0.11719 0.11719 2.97121 D16 2.90835 0.00314 0.00000 0.08899 0.08900 2.99734 D17 -0.16209 -0.00201 0.00000 0.16501 0.16478 0.00268 D18 -0.41060 0.00177 0.00000 -0.08692 -0.08689 -0.49749 D19 3.02076 0.00037 0.00000 -0.05938 -0.05937 2.96140 D20 2.83129 -0.00115 0.00000 -0.05114 -0.05115 2.78014 D21 -0.02054 -0.00255 0.00000 -0.02360 -0.02363 -0.04417 D22 -1.33764 -0.00549 0.00000 -0.14489 -0.14503 -1.48267 D23 1.87422 -0.01089 0.00000 -0.06933 -0.06919 1.80503 Item Value Threshold Converged? Maximum Force 0.048678 0.000450 NO RMS Force 0.014376 0.000300 NO Maximum Displacement 0.249380 0.001800 NO RMS Displacement 0.107895 0.001200 NO Predicted change in Energy=-1.676505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555899 1.673638 1.592757 2 1 0 1.372527 2.407852 1.456527 3 1 0 -0.115927 1.995542 2.410152 4 6 0 0.910445 0.375480 1.597191 5 1 0 1.995253 0.162097 1.529202 6 1 0 0.493639 -0.244168 2.415016 7 6 0 -1.688176 0.848987 -0.094947 8 1 0 -2.744150 1.032485 0.124428 9 6 0 -1.184276 -0.485309 -0.100240 10 1 0 -1.881399 -1.301954 0.105541 11 6 0 0.156955 -0.717507 -0.202573 12 1 0 0.786580 0.009637 -0.732174 13 1 0 0.558726 -1.716395 -0.039738 14 6 0 -0.858204 1.928318 -0.155257 15 1 0 -1.293392 2.918333 -0.285546 16 1 0 0.221771 1.830619 -0.212548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106576 0.000000 3 H 1.105942 1.815185 0.000000 4 C 1.345710 2.088981 2.083013 0.000000 5 H 2.088189 2.331627 2.931667 1.107684 0.000000 6 H 2.087574 2.953702 2.321183 1.107488 1.790130 7 C 2.926477 3.768958 3.172078 3.136937 4.083789 8 H 3.668432 4.540171 3.613802 3.994590 5.019254 9 C 3.248922 4.163069 3.687554 2.830209 3.630926 10 H 4.123879 5.116235 4.393358 3.582345 4.381631 11 C 3.016610 3.741403 3.776431 2.236407 2.674339 12 H 2.868347 3.299270 3.825252 2.361170 2.568649 13 H 3.762628 4.462118 4.498399 2.679400 2.837942 14 C 2.262765 2.793558 2.671482 2.934365 3.754884 15 H 2.914990 3.225296 3.082978 3.855865 4.658898 16 H 1.842664 2.107902 2.649489 2.422159 2.993810 6 7 8 9 10 6 H 0.000000 7 C 3.500746 0.000000 8 H 4.166523 1.094019 0.000000 9 C 3.033160 1.426284 2.188008 0.000000 10 H 3.477555 2.168888 2.488836 1.093268 0.000000 11 C 2.681264 2.422808 3.403794 1.365024 2.142755 12 H 3.170968 2.689792 3.774392 2.128047 3.088713 13 H 2.863130 3.410689 4.300265 2.134781 2.479330 14 C 3.626772 1.362882 2.106545 2.436173 3.398470 15 H 4.526359 2.115272 2.414373 3.410428 4.278963 16 H 3.358980 2.150658 3.089863 2.711660 3.786491 11 12 13 14 15 11 C 0.000000 12 H 1.098018 0.000000 13 H 1.088903 1.873651 0.000000 14 C 2.834286 2.592196 3.912156 0.000000 15 H 3.915319 3.603647 4.997145 1.089263 0.000000 16 H 2.548970 1.976107 3.567171 1.085897 1.866592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.624630 -0.594871 0.168107 2 1 0 -2.373352 -0.954892 -0.562859 3 1 0 -1.743109 -1.126269 1.130753 4 6 0 -1.455213 0.737807 0.246854 5 1 0 -2.126588 1.356453 -0.380441 6 1 0 -1.447582 1.172070 1.265621 7 6 0 1.294057 -0.772258 0.286730 8 1 0 1.862364 -1.347014 1.023994 9 6 0 1.373491 0.651799 0.280266 10 1 0 2.020809 1.136760 1.015811 11 6 0 0.544110 1.386981 -0.516556 12 1 0 0.172046 0.946941 -1.451209 13 1 0 0.484383 2.468314 -0.403144 14 6 0 0.375713 -1.441836 -0.465438 15 1 0 0.442688 -2.526994 -0.532079 16 1 0 -0.336826 -0.931098 -1.106224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5114979 3.4468208 2.2706393 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8443948042 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999023 -0.006856 -0.001707 0.043626 Ang= -5.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.148764927890 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0070 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020939574 0.016755062 0.053749895 2 1 -0.009039749 0.006627278 -0.018035868 3 1 -0.015839745 0.005329417 -0.016159641 4 6 0.028731024 -0.013518548 0.045814002 5 1 -0.004197662 -0.009491571 -0.022305898 6 1 -0.012218211 -0.011317256 -0.015995588 7 6 0.010880177 0.006758895 0.003234550 8 1 -0.007559520 -0.004396071 -0.006018020 9 6 0.007674792 0.007216850 0.007831902 10 1 -0.003399758 -0.003170734 0.002644577 11 6 -0.013543929 -0.000909711 -0.009411317 12 1 0.006723247 -0.001767851 0.002284253 13 1 0.004539980 -0.003764392 0.000514763 14 6 -0.022582195 -0.008575682 -0.011493114 15 1 0.002017470 0.007984613 0.007859600 16 1 0.006874506 0.006239701 -0.024514097 ------------------------------------------------------------------- Cartesian Forces: Max 0.053749895 RMS 0.015293748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036383721 RMS 0.010575551 Search for a saddle point. Step number 4 out of a maximum of 70 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 --- -0.02314 0.00364 0.00610 0.00852 0.01880 Eigenvalues --- 0.02145 0.02827 0.02975 0.03476 0.03655 Eigenvalues --- 0.04002 0.05393 0.06681 0.07574 0.08808 Eigenvalues --- 0.09864 0.10554 0.10591 0.11445 0.12052 Eigenvalues --- 0.13471 0.14263 0.15569 0.17141 0.20555 Eigenvalues --- 0.23304 0.29770 0.31825 0.32374 0.34052 Eigenvalues --- 0.34285 0.38985 0.39220 0.40827 0.41233 Eigenvalues --- 0.41895 0.42606 0.68061 0.74880 0.88830 Eigenvalues --- 1.00871 1.52583 Eigenvectors required to have negative eigenvalues: A22 D18 D20 A5 D17 1 0.47376 0.39923 0.26728 -0.26435 -0.24284 D6 D2 A20 D8 D11 1 0.21545 0.20468 0.18292 -0.17443 -0.14797 RFO step: Lambda0=1.165208998D-02 Lambda=-4.46163720D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.09257065 RMS(Int)= 0.00380535 Iteration 2 RMS(Cart)= 0.01033969 RMS(Int)= 0.00049291 Iteration 3 RMS(Cart)= 0.00003868 RMS(Int)= 0.00049242 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09113 -0.00005 0.00000 -0.00743 -0.00743 2.08370 R2 2.08993 -0.00077 0.00000 -0.00418 -0.00418 2.08574 R3 2.54302 0.03638 0.00000 0.01915 0.01915 2.56217 R4 3.48213 0.02852 0.00000 0.20635 0.20635 3.68848 R5 2.09322 -0.00091 0.00000 -0.00516 -0.00516 2.08805 R6 2.09285 -0.00088 0.00000 -0.00443 -0.00443 2.08842 R7 2.06740 0.00535 0.00000 0.00490 0.00490 2.07230 R8 2.69529 0.00293 0.00000 -0.01131 -0.01131 2.68398 R9 2.57547 -0.00316 0.00000 0.00465 0.00465 2.58012 R10 2.06598 0.00503 0.00000 0.00726 0.00726 2.07324 R11 2.57952 -0.00065 0.00000 0.01226 0.01226 2.59178 R12 2.07495 0.00158 0.00000 0.00507 0.00507 2.08002 R13 2.05773 0.00521 0.00000 0.00740 0.00740 2.06513 R14 2.05841 0.00551 0.00000 0.00166 0.00166 2.06007 R15 2.05205 0.01498 0.00000 -0.00374 -0.00374 2.04831 A1 1.92428 0.00107 0.00000 0.01885 0.01778 1.94205 A2 2.03312 0.01132 0.00000 0.03129 0.02945 2.06258 A3 1.52746 -0.01206 0.00000 -0.06122 -0.06038 1.46708 A4 2.02461 0.01076 0.00000 0.01600 0.01515 2.03975 A5 2.20082 -0.01620 0.00000 0.01666 0.01682 2.21763 A6 1.70438 -0.00047 0.00000 -0.03798 -0.03745 1.66692 A7 2.03047 0.01715 0.00000 0.02184 0.02085 2.05132 A8 2.02975 0.01633 0.00000 0.02028 0.01928 2.04904 A9 1.88191 -0.00357 0.00000 0.02335 0.02199 1.90390 A10 2.09285 -0.01064 0.00000 -0.01089 -0.01093 2.08193 A11 2.05313 0.00055 0.00000 0.02352 0.02343 2.07656 A12 2.12416 0.01042 0.00000 -0.01569 -0.01576 2.10840 A13 2.06329 -0.00835 0.00000 -0.00739 -0.00758 2.05571 A14 2.10198 0.01554 0.00000 0.02076 0.02058 2.12255 A15 2.11015 -0.00686 0.00000 -0.01763 -0.01781 2.09234 A16 2.07937 0.00808 0.00000 0.02928 0.02909 2.10846 A17 2.10293 -0.00030 0.00000 -0.01228 -0.01247 2.09046 A18 2.05787 -0.00640 0.00000 -0.02849 -0.02869 2.02918 A19 2.07348 0.00391 0.00000 0.03788 0.03776 2.11124 A20 2.13737 0.00272 0.00000 -0.05269 -0.05280 2.08458 A21 2.06327 -0.00597 0.00000 0.01160 0.01152 2.07479 A22 1.70754 0.00642 0.00000 -0.17101 -0.17101 1.53652 D1 0.06615 -0.00216 0.00000 -0.01142 -0.01099 0.05516 D2 2.31289 0.02693 0.00000 0.06745 0.06843 2.38132 D3 -2.24344 -0.02849 0.00000 -0.09390 -0.09458 -2.33802 D4 0.00329 0.00059 0.00000 -0.01503 -0.01516 -0.01186 D5 1.65508 -0.01435 0.00000 -0.09493 -0.09551 1.55957 D6 -2.38137 0.01473 0.00000 -0.01606 -0.01609 -2.39746 D7 -2.33752 0.00866 0.00000 0.08380 0.08486 -2.25266 D8 -0.35826 -0.00368 0.00000 0.06465 0.06454 -0.29372 D9 1.91410 -0.00120 0.00000 0.06079 0.05984 1.97394 D10 0.01395 -0.00251 0.00000 0.00247 0.00231 0.01626 D11 -2.99520 -0.00474 0.00000 0.04001 0.03995 -2.95526 D12 2.97862 -0.00026 0.00000 -0.01576 -0.01570 2.96292 D13 -0.03054 -0.00249 0.00000 0.02178 0.02194 -0.00860 D14 -0.31732 0.00590 0.00000 0.05445 0.05427 -0.26305 D15 2.97121 0.00104 0.00000 0.07906 0.07903 3.05024 D16 2.99734 0.00482 0.00000 0.07552 0.07554 3.07289 D17 0.00268 -0.00004 0.00000 0.10013 0.10031 0.10299 D18 -0.49749 0.00387 0.00000 -0.09332 -0.09323 -0.59072 D19 2.96140 0.00006 0.00000 -0.04710 -0.04707 2.91432 D20 2.78014 0.00163 0.00000 -0.05566 -0.05569 2.72445 D21 -0.04417 -0.00218 0.00000 -0.00944 -0.00953 -0.05369 D22 -1.48267 0.00019 0.00000 -0.05914 -0.05897 -1.54165 D23 1.80503 -0.00543 0.00000 -0.03682 -0.03699 1.76805 Item Value Threshold Converged? Maximum Force 0.036384 0.000450 NO RMS Force 0.010576 0.000300 NO Maximum Displacement 0.243316 0.001800 NO RMS Displacement 0.090154 0.001200 NO Predicted change in Energy=-1.329986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.494794 1.666383 1.588579 2 1 0 1.286630 2.413806 1.414852 3 1 0 -0.201937 1.997296 2.378059 4 6 0 0.840324 0.355309 1.586362 5 1 0 1.910460 0.109354 1.462948 6 1 0 0.411369 -0.285056 2.378369 7 6 0 -1.653173 0.869808 -0.050083 8 1 0 -2.701516 1.029505 0.229264 9 6 0 -1.132941 -0.451642 -0.069662 10 1 0 -1.814250 -1.273271 0.184108 11 6 0 0.210939 -0.693374 -0.198494 12 1 0 0.846598 -0.032990 -0.807895 13 1 0 0.604117 -1.693187 0.001601 14 6 0 -0.823353 1.949440 -0.149816 15 1 0 -1.223945 2.962113 -0.199097 16 1 0 0.232155 1.794163 -0.341306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102646 0.000000 3 H 1.103728 1.821285 0.000000 4 C 1.355843 2.113295 2.099813 0.000000 5 H 2.108135 2.387882 2.977243 1.104951 0.000000 6 H 2.106856 2.996382 2.363319 1.105145 1.800230 7 C 2.816648 3.629381 3.045191 3.026580 3.945508 8 H 3.531252 4.384885 3.435379 3.852386 4.861993 9 C 3.144092 4.033473 3.585443 2.699511 3.453390 10 H 3.993217 4.972396 4.255535 3.415457 4.173793 11 C 2.973660 3.662590 3.748172 2.163693 2.508612 12 H 2.958838 3.334823 3.920687 2.425547 2.511731 13 H 3.717144 4.396646 4.462840 2.600691 2.662935 14 C 2.199920 2.667555 2.603574 2.885028 3.668877 15 H 2.797993 3.034544 2.935490 3.774188 4.552485 16 H 1.951861 2.140085 2.761275 2.481143 2.985067 6 7 8 9 10 6 H 0.000000 7 C 3.390195 0.000000 8 H 4.004594 1.096613 0.000000 9 C 2.899224 1.420301 2.177976 0.000000 10 H 3.277916 2.161845 2.468209 1.097111 0.000000 11 C 2.616700 2.437309 3.410818 1.371513 2.141040 12 H 3.225715 2.763725 3.846258 2.153795 3.098786 13 H 2.769298 3.415695 4.288600 2.136325 2.461328 14 C 3.592941 1.365340 2.125436 2.422285 3.388103 15 H 4.456645 2.141071 2.470159 3.417420 4.293458 16 H 3.428104 2.119836 3.084911 2.642143 3.724645 11 12 13 14 15 11 C 0.000000 12 H 1.100699 0.000000 13 H 1.092819 1.862884 0.000000 14 C 2.838414 2.674291 3.915268 0.000000 15 H 3.927019 3.691669 5.005388 1.090142 0.000000 16 H 2.491723 1.983364 3.523854 1.083917 1.872046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593645 -0.535799 0.175131 2 1 0 -2.313540 -0.879110 -0.586261 3 1 0 -1.717322 -1.089758 1.121730 4 6 0 -1.348747 0.794292 0.271011 5 1 0 -1.926595 1.468719 -0.386375 6 1 0 -1.301775 1.230996 1.285126 7 6 0 1.204581 -0.830394 0.304170 8 1 0 1.703044 -1.409112 1.091050 9 6 0 1.342436 0.583110 0.288186 10 1 0 1.963501 1.045184 1.065630 11 6 0 0.575878 1.370976 -0.531999 12 1 0 0.265185 1.015049 -1.526144 13 1 0 0.548088 2.452097 -0.374973 14 6 0 0.290038 -1.452780 -0.496081 15 1 0 0.225333 -2.540366 -0.533240 16 1 0 -0.269166 -0.870128 -1.219049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4293356 3.6857349 2.3861577 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 141.7287087467 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.003852 0.001363 0.022741 Ang= -2.65 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) = 0.136562066564 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010248750 0.015239406 0.040629741 2 1 -0.006173605 0.004313582 -0.014026727 3 1 -0.011613481 0.003730775 -0.011932840 4 6 0.026343174 -0.014908750 0.031456816 5 1 -0.002393234 -0.005495355 -0.015513608 6 1 -0.010376452 -0.007766714 -0.012452420 7 6 0.005087735 -0.003723353 0.001600144 8 1 -0.005096970 -0.002844660 -0.005329991 9 6 -0.000548368 0.008111499 0.005829757 10 1 -0.002174387 -0.001914076 0.001760592 11 6 -0.008099016 0.000509312 -0.003643039 12 1 0.003085390 -0.000510910 0.003933035 13 1 0.002878795 -0.003131039 -0.000593717 14 6 -0.012085909 -0.004531986 -0.002194826 15 1 0.001863526 0.004586542 0.005734119 16 1 0.009054053 0.008335727 -0.025257036 ------------------------------------------------------------------- Cartesian Forces: Max 0.040629741 RMS 0.011542944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030694062 RMS 0.008467427 Search for a saddle point. Step number 5 out of a maximum of 70 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 --- -0.02885 0.00435 0.00615 0.00943 0.02001 Eigenvalues --- 0.02112 0.02761 0.03013 0.03474 0.03513 Eigenvalues --- 0.03814 0.05367 0.06745 0.07522 0.08879 Eigenvalues --- 0.09883 0.10550 0.10628 0.11420 0.12282 Eigenvalues --- 0.13575 0.14312 0.15704 0.17916 0.21189 Eigenvalues --- 0.23124 0.30080 0.31836 0.32375 0.34050 Eigenvalues --- 0.34282 0.38973 0.39238 0.40935 0.41233 Eigenvalues --- 0.41895 0.42622 0.68129 0.75080 0.88684 Eigenvalues --- 1.00882 1.52491 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 A5 1 0.45232 0.38761 -0.31733 0.26974 -0.23991 D8 D6 D2 D9 D7 1 -0.21102 0.20201 0.18257 -0.18179 -0.16543 RFO step: Lambda0=2.745664892D-03 Lambda=-3.72908149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.15708419 RMS(Int)= 0.00938736 Iteration 2 RMS(Cart)= 0.01639725 RMS(Int)= 0.00110253 Iteration 3 RMS(Cart)= 0.00020270 RMS(Int)= 0.00110001 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00110001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08370 0.00070 0.00000 -0.00267 -0.00267 2.08102 R2 2.08574 -0.00009 0.00000 -0.00767 -0.00767 2.07807 R3 2.56217 0.03069 0.00000 0.01005 0.01005 2.57222 R4 3.68848 0.01909 0.00000 0.20833 0.20833 3.89682 R5 2.08805 0.00064 0.00000 -0.00559 -0.00559 2.08246 R6 2.08842 -0.00040 0.00000 -0.00677 -0.00677 2.08165 R7 2.07230 0.00310 0.00000 0.00777 0.00777 2.08007 R8 2.68398 -0.00473 0.00000 -0.02024 -0.02024 2.66374 R9 2.58012 0.00599 0.00000 0.00204 0.00204 2.58216 R10 2.07324 0.00319 0.00000 0.00702 0.00702 2.08026 R11 2.59178 -0.00151 0.00000 -0.00962 -0.00962 2.58217 R12 2.08002 -0.00070 0.00000 -0.00694 -0.00694 2.07308 R13 2.06513 0.00379 0.00000 0.00767 0.00767 2.07279 R14 2.06007 0.00332 0.00000 0.00935 0.00935 2.06942 R15 2.04831 0.01545 0.00000 0.01896 0.01896 2.06727 A1 1.94205 0.00049 0.00000 0.03061 0.02626 1.96831 A2 2.06258 0.00416 0.00000 0.01434 0.01103 2.07360 A3 1.46708 -0.00825 0.00000 -0.08839 -0.08871 1.37838 A4 2.03975 0.00970 0.00000 0.05101 0.04883 2.08858 A5 2.21763 -0.01236 0.00000 -0.04081 -0.04027 2.17736 A6 1.66692 -0.00040 0.00000 -0.01591 -0.01516 1.65176 A7 2.05132 0.00918 0.00000 0.02765 0.02477 2.07609 A8 2.04904 0.01066 0.00000 0.02459 0.02171 2.07075 A9 1.90390 -0.00173 0.00000 0.04920 0.04565 1.94955 A10 2.08193 -0.01014 0.00000 -0.03738 -0.03738 2.04455 A11 2.07656 -0.00149 0.00000 0.00184 0.00183 2.07839 A12 2.10840 0.01193 0.00000 0.03364 0.03364 2.14204 A13 2.05571 -0.00367 0.00000 0.00772 0.00770 2.06341 A14 2.12255 0.00696 0.00000 -0.00191 -0.00192 2.12063 A15 2.09234 -0.00325 0.00000 -0.00718 -0.00719 2.08515 A16 2.10846 0.00427 0.00000 0.00212 0.00210 2.11056 A17 2.09046 0.00043 0.00000 0.00599 0.00597 2.09642 A18 2.02918 -0.00346 0.00000 -0.01267 -0.01269 2.01649 A19 2.11124 -0.00398 0.00000 -0.02253 -0.02276 2.08848 A20 2.08458 0.01475 0.00000 0.08009 0.07989 2.16447 A21 2.07479 -0.01065 0.00000 -0.06441 -0.06460 2.01019 A22 1.53652 0.00835 0.00000 -0.11129 -0.11129 1.42523 D1 0.05516 -0.00059 0.00000 -0.00814 -0.00785 0.04731 D2 2.38132 0.02042 0.00000 0.13585 0.13735 2.51867 D3 -2.33802 -0.01988 0.00000 -0.14838 -0.14990 -2.48792 D4 -0.01186 0.00114 0.00000 -0.00439 -0.00470 -0.01656 D5 1.55957 -0.00993 0.00000 -0.11612 -0.11670 1.44287 D6 -2.39746 0.01109 0.00000 0.02787 0.02850 -2.36895 D7 -2.25266 0.00848 0.00000 0.12866 0.12831 -2.12435 D8 -0.29372 0.00030 0.00000 0.09111 0.09226 -0.20146 D9 1.97394 0.00471 0.00000 0.11794 0.11715 2.09108 D10 0.01626 0.00060 0.00000 0.00153 0.00148 0.01774 D11 -2.95526 0.00069 0.00000 0.01139 0.01138 -2.94388 D12 2.96292 0.00213 0.00000 -0.00960 -0.00959 2.95333 D13 -0.00860 0.00222 0.00000 0.00026 0.00031 -0.00829 D14 -0.26305 0.00691 0.00000 0.08740 0.08729 -0.17577 D15 3.05024 0.00711 0.00000 0.13993 0.13999 -3.09296 D16 3.07289 0.00634 0.00000 0.10282 0.10276 -3.10754 D17 0.10299 0.00654 0.00000 0.15535 0.15546 0.25846 D18 -0.59072 0.00351 0.00000 -0.02494 -0.02492 -0.61563 D19 2.91432 0.00029 0.00000 -0.00786 -0.00784 2.90648 D20 2.72445 0.00362 0.00000 -0.01631 -0.01633 2.70812 D21 -0.05369 0.00039 0.00000 0.00077 0.00075 -0.05295 D22 -1.54165 0.00138 0.00000 -0.06432 -0.06410 -1.60574 D23 1.76805 0.00099 0.00000 -0.01665 -0.01687 1.75117 Item Value Threshold Converged? Maximum Force 0.030694 0.000450 NO RMS Force 0.008467 0.000300 NO Maximum Displacement 0.460391 0.001800 NO RMS Displacement 0.163727 0.001200 NO Predicted change in Energy=-1.854520D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463855 1.652704 1.645624 2 1 0 1.104872 2.530129 1.466933 3 1 0 -0.341685 1.853756 2.366701 4 6 0 1.019047 0.411419 1.584506 5 1 0 2.102112 0.319833 1.402935 6 1 0 0.654997 -0.364548 2.276444 7 6 0 -1.636284 0.890466 -0.099849 8 1 0 -2.697150 1.077680 0.126233 9 6 0 -1.203759 -0.451094 -0.090415 10 1 0 -1.945599 -1.235777 0.123511 11 6 0 0.123419 -0.773718 -0.130753 12 1 0 0.832953 -0.170313 -0.710351 13 1 0 0.448476 -1.796088 0.097793 14 6 0 -0.769398 1.945934 -0.139781 15 1 0 -1.159420 2.968861 -0.112939 16 1 0 0.289835 1.858410 -0.398803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101230 0.000000 3 H 1.099668 1.832918 0.000000 4 C 1.361162 2.123705 2.131609 0.000000 5 H 2.125870 2.425694 3.042024 1.101992 0.000000 6 H 2.122210 3.039219 2.433598 1.101560 1.823605 7 C 2.835184 3.557701 2.947505 3.180773 4.069346 8 H 3.554034 4.285144 3.342186 4.047293 5.023665 9 C 3.196988 4.079559 3.477488 2.913786 3.708531 10 H 4.057785 5.029136 4.141215 3.692815 4.521151 11 C 3.026373 3.798849 3.654753 2.269099 2.731900 12 H 3.001706 3.479496 3.865861 2.374744 2.513361 13 H 3.780236 4.584927 4.369629 2.721939 2.985805 14 C 2.189651 2.536869 2.544384 2.920006 3.642766 15 H 2.731270 2.795621 2.839148 3.763980 4.466857 16 H 2.062106 2.143937 2.836697 2.561064 2.982922 6 7 8 9 10 6 H 0.000000 7 C 3.531543 0.000000 8 H 4.235602 1.100727 0.000000 9 C 3.010729 1.409592 2.148093 0.000000 10 H 3.486727 2.160203 2.432472 1.100826 0.000000 11 C 2.498918 2.422192 3.383685 1.366424 2.135178 12 H 2.998390 2.755919 3.836533 2.147407 3.090452 13 H 2.615048 3.406297 4.260788 2.138764 2.458903 14 C 3.633920 1.366418 2.130929 2.436566 3.402361 15 H 4.484738 2.132439 2.449159 3.420317 4.284036 16 H 3.497404 2.176286 3.131657 2.767623 3.852788 11 12 13 14 15 11 C 0.000000 12 H 1.097028 0.000000 13 H 1.096876 1.855820 0.000000 14 C 2.862466 2.715065 3.942384 0.000000 15 H 3.956373 3.765748 5.033337 1.095088 0.000000 16 H 2.650970 2.123148 3.691495 1.093950 1.848014 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.586229 -0.543988 0.277462 2 1 0 -2.256778 -1.083002 -0.409952 3 1 0 -1.522150 -1.017233 1.268019 4 6 0 -1.486122 0.809191 0.169549 5 1 0 -2.111590 1.332963 -0.571288 6 1 0 -1.357838 1.404109 1.087727 7 6 0 1.233219 -0.839452 0.236457 8 1 0 1.780967 -1.437848 0.980428 9 6 0 1.414884 0.557850 0.275109 10 1 0 2.101621 0.972913 1.028723 11 6 0 0.616481 1.401847 -0.444152 12 1 0 0.239171 1.114650 -1.433407 13 1 0 0.625143 2.478703 -0.235721 14 6 0 0.253479 -1.436848 -0.505383 15 1 0 0.137232 -2.525282 -0.473532 16 1 0 -0.310037 -0.931575 -1.295240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4587167 3.5113434 2.2760015 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8378614934 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001099 -0.006457 -0.000532 Ang= 0.75 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) = 0.122692352721 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018263060 -0.001651296 0.034630025 2 1 -0.004589411 0.002808505 -0.009487789 3 1 -0.008824509 -0.000079547 -0.009064491 4 6 0.008875335 0.006300429 0.031752826 5 1 -0.004236818 -0.004948724 -0.015952105 6 1 -0.005912177 -0.006022491 -0.009389205 7 6 0.003607235 0.014726423 0.003279313 8 1 -0.002817849 0.000265818 -0.004278334 9 6 0.012869646 -0.007572412 0.008492382 10 1 -0.001547326 0.000229637 0.001806382 11 6 -0.007773854 -0.005991705 -0.013772847 12 1 0.004070320 0.002717689 0.004445393 13 1 0.001736267 -0.000160900 0.000868452 14 6 -0.014822844 -0.003349804 -0.011295839 15 1 0.000863765 0.002620551 0.004266740 16 1 0.000239161 0.000107829 -0.016300903 ------------------------------------------------------------------- Cartesian Forces: Max 0.034630025 RMS 0.010153961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022956626 RMS 0.006281312 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02180 0.00089 0.00570 0.00678 0.01795 Eigenvalues --- 0.02290 0.02701 0.02906 0.03466 0.03502 Eigenvalues --- 0.03999 0.05376 0.06830 0.07563 0.08867 Eigenvalues --- 0.09877 0.10501 0.10761 0.11457 0.12355 Eigenvalues --- 0.13625 0.14273 0.15540 0.18814 0.21860 Eigenvalues --- 0.23069 0.31597 0.32281 0.32420 0.34080 Eigenvalues --- 0.34299 0.38964 0.39320 0.41113 0.41246 Eigenvalues --- 0.41925 0.42686 0.68167 0.75446 0.88317 Eigenvalues --- 1.01049 1.52335 Eigenvectors required to have negative eigenvalues: D18 A22 D20 D2 A5 1 -0.44107 -0.38420 -0.30449 -0.29418 0.27208 D3 D6 D17 D11 D12 1 0.24390 -0.22777 0.20613 0.15814 -0.14806 RFO step: Lambda0=1.555015965D-02 Lambda=-2.55861049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.10758724 RMS(Int)= 0.00395501 Iteration 2 RMS(Cart)= 0.01127674 RMS(Int)= 0.00033793 Iteration 3 RMS(Cart)= 0.00003652 RMS(Int)= 0.00033721 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08102 0.00111 0.00000 -0.00156 -0.00156 2.07946 R2 2.07807 0.00051 0.00000 0.00466 0.00466 2.08274 R3 2.57222 0.00345 0.00000 0.01963 0.01963 2.59186 R4 3.89682 0.02296 0.00000 0.20455 0.20455 4.10137 R5 2.08246 -0.00112 0.00000 0.00119 0.00119 2.08365 R6 2.08165 0.00030 0.00000 0.00158 0.00158 2.08322 R7 2.08007 0.00188 0.00000 0.00051 0.00051 2.08058 R8 2.66374 0.01314 0.00000 -0.00860 -0.00860 2.65515 R9 2.58216 -0.00967 0.00000 0.01338 0.01338 2.59554 R10 2.08026 0.00123 0.00000 0.00192 0.00192 2.08218 R11 2.58217 -0.00085 0.00000 0.02054 0.02054 2.60271 R12 2.07308 0.00178 0.00000 0.00474 0.00474 2.07783 R13 2.07279 0.00085 0.00000 0.00286 0.00286 2.07565 R14 2.06942 0.00224 0.00000 -0.00114 -0.00114 2.06828 R15 2.06727 0.00251 0.00000 -0.01317 -0.01317 2.05410 A1 1.96831 0.00042 0.00000 0.00831 0.00825 1.97655 A2 2.07360 0.00785 0.00000 0.01796 0.01746 2.09106 A3 1.37838 -0.00649 0.00000 -0.01915 -0.01856 1.35982 A4 2.08858 0.00035 0.00000 -0.02131 -0.02072 2.06786 A5 2.17736 -0.00664 0.00000 0.07519 0.07479 2.25215 A6 1.65176 0.00040 0.00000 -0.05302 -0.05245 1.59931 A7 2.07609 0.00789 0.00000 0.00434 0.00420 2.08029 A8 2.07075 0.00623 0.00000 0.01031 0.01018 2.08093 A9 1.94955 -0.00214 0.00000 0.00232 0.00216 1.95171 A10 2.04455 0.00221 0.00000 0.02273 0.02240 2.06695 A11 2.07839 0.00182 0.00000 -0.00628 -0.00651 2.07188 A12 2.14204 -0.00364 0.00000 -0.02401 -0.02429 2.11775 A13 2.06341 -0.00400 0.00000 -0.00389 -0.00403 2.05938 A14 2.12063 0.00583 0.00000 0.00948 0.00934 2.12997 A15 2.08515 -0.00125 0.00000 -0.01050 -0.01063 2.07453 A16 2.11056 0.00346 0.00000 0.01712 0.01675 2.12731 A17 2.09642 0.00103 0.00000 -0.01693 -0.01730 2.07913 A18 2.01649 -0.00216 0.00000 -0.01768 -0.01809 1.99841 A19 2.08848 0.00688 0.00000 0.01075 0.01023 2.09870 A20 2.16447 -0.01100 0.00000 -0.05900 -0.05956 2.10490 A21 2.01019 0.00477 0.00000 0.03741 0.03679 2.04698 A22 1.42523 0.00552 0.00000 -0.17088 -0.17088 1.25435 D1 0.04731 -0.00279 0.00000 -0.03357 -0.03335 0.01396 D2 2.51867 0.01532 0.00000 -0.00592 -0.00564 2.51303 D3 -2.48792 -0.01838 0.00000 -0.04536 -0.04504 -2.53296 D4 -0.01656 -0.00027 0.00000 -0.01770 -0.01733 -0.03389 D5 1.44287 -0.01010 0.00000 -0.08455 -0.08517 1.35770 D6 -2.36895 0.00802 0.00000 -0.05689 -0.05746 -2.42641 D7 -2.12435 0.00082 0.00000 0.07003 0.07043 -2.05392 D8 -0.20146 -0.00332 0.00000 0.07093 0.07168 -0.12978 D9 2.09108 -0.00720 0.00000 0.04205 0.04092 2.13200 D10 0.01774 -0.00196 0.00000 0.00569 0.00583 0.02357 D11 -2.94388 -0.00545 0.00000 0.03808 0.03826 -2.90562 D12 2.95333 0.00051 0.00000 -0.03698 -0.03717 2.91616 D13 -0.00829 -0.00298 0.00000 -0.00459 -0.00474 -0.01303 D14 -0.17577 0.00268 0.00000 0.01086 0.01124 -0.16452 D15 -3.09296 -0.00159 0.00000 0.06569 0.06570 -3.02725 D16 -3.10754 0.00013 0.00000 0.05112 0.05111 -3.05643 D17 0.25846 -0.00413 0.00000 0.10595 0.10557 0.36403 D18 -0.61563 0.00711 0.00000 -0.09034 -0.09024 -0.70587 D19 2.90648 0.00045 0.00000 -0.03296 -0.03300 2.87348 D20 2.70812 0.00385 0.00000 -0.05826 -0.05822 2.64990 D21 -0.05295 -0.00282 0.00000 -0.00088 -0.00098 -0.05393 D22 -1.60574 0.00013 0.00000 -0.04706 -0.04730 -1.65304 D23 1.75117 -0.00432 0.00000 0.00799 0.00823 1.75940 Item Value Threshold Converged? Maximum Force 0.022957 0.000450 NO RMS Force 0.006281 0.000300 NO Maximum Displacement 0.249557 0.001800 NO RMS Displacement 0.105653 0.001200 NO Predicted change in Energy=-3.786736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377319 1.649698 1.634696 2 1 0 1.021130 2.521466 1.443863 3 1 0 -0.411963 1.846268 2.378403 4 6 0 0.901562 0.384725 1.556191 5 1 0 1.970052 0.259440 1.314526 6 1 0 0.546030 -0.389665 2.255613 7 6 0 -1.591889 0.906737 -0.055463 8 1 0 -2.632777 1.107588 0.241869 9 6 0 -1.139037 -0.423310 -0.048425 10 1 0 -1.854977 -1.211913 0.233687 11 6 0 0.198367 -0.740258 -0.136909 12 1 0 0.879698 -0.201056 -0.810730 13 1 0 0.525616 -1.755579 0.124795 14 6 0 -0.713895 1.959867 -0.136383 15 1 0 -1.078766 2.988936 -0.060342 16 1 0 0.289800 1.814712 -0.527601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100404 0.000000 3 H 1.102136 1.839297 0.000000 4 C 1.371551 2.143030 2.130138 0.000000 5 H 2.138253 2.456408 3.053498 1.102619 0.000000 6 H 2.138458 3.059304 2.435615 1.102394 1.826149 7 C 2.699335 3.418069 2.863328 3.014502 3.870825 8 H 3.360733 4.098155 3.168981 3.839469 4.801664 9 C 3.070764 3.945244 3.401340 2.718779 3.462689 10 H 3.890346 4.865659 4.004319 3.449170 4.238388 11 C 2.980352 3.716803 3.659155 2.150967 2.498985 12 H 3.107698 3.537700 4.003810 2.438428 2.432620 13 H 3.727962 4.503175 4.350988 2.602139 2.749937 14 C 2.103253 2.413065 2.535392 2.820564 3.492873 15 H 2.605167 2.625018 2.774490 3.649218 4.316908 16 H 2.170350 2.218336 2.989703 2.600251 2.938630 6 7 8 9 10 6 H 0.000000 7 C 3.404765 0.000000 8 H 4.049906 1.100997 0.000000 9 C 2.854675 1.405044 2.158513 0.000000 10 H 3.244859 2.154414 2.446452 1.101840 0.000000 11 C 2.442938 2.433977 3.401968 1.377293 2.139164 12 H 3.090205 2.811828 3.893327 2.169285 3.096947 13 H 2.531110 3.406500 4.264607 2.139162 2.444310 14 C 3.581809 1.373501 2.133438 2.422399 3.391049 15 H 4.406649 2.144499 2.458811 3.412799 4.282066 16 H 3.559664 2.141982 3.103798 2.698134 3.786831 11 12 13 14 15 11 C 0.000000 12 H 1.099538 0.000000 13 H 1.098388 1.848546 0.000000 14 C 2.850070 2.768370 3.925448 0.000000 15 H 3.942565 3.817684 5.011860 1.094484 0.000000 16 H 2.586285 2.119307 3.637060 1.086980 1.862822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602020 -0.254273 0.277096 2 1 0 -2.342795 -0.636618 -0.441204 3 1 0 -1.681527 -0.719387 1.273114 4 6 0 -1.182800 1.049087 0.195498 5 1 0 -1.606536 1.702433 -0.585114 6 1 0 -0.968670 1.604744 1.123220 7 6 0 0.976173 -1.053699 0.261427 8 1 0 1.309508 -1.742893 1.052689 9 6 0 1.422144 0.278045 0.302823 10 1 0 2.106516 0.569233 1.115779 11 6 0 0.851059 1.264186 -0.470692 12 1 0 0.555203 1.085313 -1.514463 13 1 0 1.049967 2.316707 -0.227607 14 6 0 -0.067324 -1.432779 -0.547225 15 1 0 -0.452237 -2.456557 -0.507021 16 1 0 -0.352814 -0.826371 -1.402965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3951665 3.8286187 2.4397558 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 142.1403335488 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994807 -0.004591 0.005008 0.101550 Ang= -11.68 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) = 0.119040556851 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000809250 0.009929519 0.014134806 2 1 -0.001010660 0.001532508 -0.004322849 3 1 -0.005320167 0.000804907 -0.006633585 4 6 0.014175072 -0.014653674 0.012085895 5 1 -0.002445644 -0.001483469 -0.008417141 6 1 -0.004485615 -0.002135557 -0.004609092 7 6 -0.001929918 -0.008994542 0.003602977 8 1 -0.002671783 -0.001457934 -0.004832891 9 6 -0.004353517 0.005930673 0.004732698 10 1 -0.001215843 0.000109943 0.000180982 11 6 0.002025916 0.001303453 -0.000135755 12 1 0.001119509 0.002844151 0.003515936 13 1 0.001207572 -0.000806209 -0.000209707 14 6 -0.001462380 0.000909324 0.006725897 15 1 0.001079367 0.002414148 0.001256699 16 1 0.006097340 0.003752757 -0.017074871 ------------------------------------------------------------------- Cartesian Forces: Max 0.017074871 RMS 0.005983111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019675406 RMS 0.006001732 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08788 0.00493 0.00650 0.01608 0.02054 Eigenvalues --- 0.02599 0.02899 0.03101 0.03453 0.03647 Eigenvalues --- 0.04347 0.05476 0.06830 0.07625 0.09263 Eigenvalues --- 0.09870 0.10456 0.11169 0.11411 0.12528 Eigenvalues --- 0.13799 0.14367 0.15571 0.19196 0.21949 Eigenvalues --- 0.23520 0.31726 0.32369 0.32920 0.34117 Eigenvalues --- 0.34333 0.38964 0.39358 0.41208 0.41288 Eigenvalues --- 0.41939 0.42802 0.68551 0.75743 0.88379 Eigenvalues --- 1.01305 1.52852 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D2 1 -0.49917 -0.39050 0.27990 -0.26887 -0.23945 A5 D6 R8 D3 D11 1 0.22015 -0.20752 -0.16470 0.14402 0.14302 RFO step: Lambda0=3.095616983D-04 Lambda=-1.21880645D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.11641613 RMS(Int)= 0.00453448 Iteration 2 RMS(Cart)= 0.00938527 RMS(Int)= 0.00152160 Iteration 3 RMS(Cart)= 0.00003888 RMS(Int)= 0.00152129 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00152129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07946 0.00137 0.00000 -0.00225 -0.00225 2.07721 R2 2.08274 -0.00052 0.00000 -0.01059 -0.01059 2.07214 R3 2.59186 0.01968 0.00000 0.01831 0.01831 2.61016 R4 4.10137 0.00269 0.00000 0.17763 0.17763 4.27900 R5 2.08365 -0.00036 0.00000 -0.01042 -0.01042 2.07323 R6 2.08322 0.00002 0.00000 -0.00892 -0.00892 2.07430 R7 2.08058 0.00095 0.00000 0.00166 0.00166 2.08224 R8 2.65515 -0.00923 0.00000 -0.00768 -0.00768 2.64747 R9 2.59554 0.00494 0.00000 0.00559 0.00559 2.60113 R10 2.08218 0.00076 0.00000 0.00180 0.00180 2.08398 R11 2.60271 0.00325 0.00000 0.01199 0.01199 2.61470 R12 2.07783 -0.00007 0.00000 -0.00328 -0.00328 2.07455 R13 2.07565 0.00106 0.00000 0.00595 0.00595 2.08160 R14 2.06828 0.00200 0.00000 0.00704 0.00704 2.07532 R15 2.05410 0.01137 0.00000 0.02604 0.02604 2.08014 A1 1.97655 0.00001 0.00000 0.04072 0.03375 2.01030 A2 2.09106 0.00240 0.00000 0.01060 0.00897 2.10003 A3 1.35982 -0.00085 0.00000 -0.07584 -0.07728 1.28254 A4 2.06786 0.00284 0.00000 0.02718 0.02571 2.09357 A5 2.25215 -0.00432 0.00000 -0.13372 -0.13312 2.11903 A6 1.59931 -0.00318 0.00000 0.06320 0.06381 1.66312 A7 2.08029 0.00309 0.00000 0.00756 0.00414 2.08443 A8 2.08093 0.00170 0.00000 0.00315 -0.00027 2.08066 A9 1.95171 0.00059 0.00000 0.07858 0.07479 2.02649 A10 2.06695 0.00283 0.00000 -0.02715 -0.02748 2.03947 A11 2.07188 0.00991 0.00000 0.04875 0.04861 2.12049 A12 2.11775 -0.01312 0.00000 -0.01265 -0.01290 2.10485 A13 2.05938 0.00436 0.00000 0.01749 0.01741 2.07678 A14 2.12997 -0.00981 0.00000 -0.00686 -0.00696 2.12301 A15 2.07453 0.00495 0.00000 -0.00569 -0.00581 2.06872 A16 2.12731 0.00024 0.00000 0.03503 0.03487 2.16218 A17 2.07913 0.00168 0.00000 -0.00137 -0.00153 2.07759 A18 1.99841 -0.00039 0.00000 -0.02279 -0.02296 1.97545 A19 2.09870 0.00537 0.00000 0.02626 0.02627 2.12497 A20 2.10490 -0.00380 0.00000 0.03358 0.03359 2.13849 A21 2.04698 -0.00215 0.00000 -0.06244 -0.06242 1.98456 A22 1.25435 0.00094 0.00000 -0.08728 -0.08728 1.16707 D1 0.01396 -0.00103 0.00000 -0.04644 -0.04619 -0.03223 D2 2.51303 0.00821 0.00000 0.13136 0.13256 2.64559 D3 -2.53296 -0.01058 0.00000 -0.20285 -0.20369 -2.73666 D4 -0.03389 -0.00135 0.00000 -0.02505 -0.02493 -0.05883 D5 1.35770 -0.00411 0.00000 -0.09854 -0.09939 1.25831 D6 -2.42641 0.00513 0.00000 0.07925 0.07937 -2.34704 D7 -2.05392 -0.00023 0.00000 -0.06576 -0.07023 -2.12415 D8 -0.12978 -0.00120 0.00000 -0.08227 -0.07779 -0.20757 D9 2.13200 -0.00351 0.00000 -0.06897 -0.06898 2.06302 D10 0.02357 0.00304 0.00000 -0.05850 -0.05801 -0.03444 D11 -2.90562 0.00510 0.00000 -0.08476 -0.08444 -2.99006 D12 2.91616 0.00276 0.00000 -0.01046 -0.01078 2.90538 D13 -0.01303 0.00481 0.00000 -0.03673 -0.03721 -0.05024 D14 -0.16452 0.00694 0.00000 0.12224 0.12263 -0.04190 D15 -3.02725 0.00966 0.00000 0.14293 0.14336 -2.88389 D16 -3.05643 0.00822 0.00000 0.08462 0.08420 -2.97223 D17 0.36403 0.01094 0.00000 0.10531 0.10493 0.46896 D18 -0.70587 0.00309 0.00000 0.05784 0.05779 -0.64808 D19 2.87348 -0.00090 0.00000 0.03482 0.03471 2.90820 D20 2.64990 0.00525 0.00000 0.02864 0.02875 2.67865 D21 -0.05393 0.00126 0.00000 0.00562 0.00567 -0.04826 D22 -1.65304 0.01168 0.00000 0.03655 0.03659 -1.61646 D23 1.75940 0.01315 0.00000 0.04342 0.04338 1.80278 Item Value Threshold Converged? Maximum Force 0.019675 0.000450 NO RMS Force 0.006002 0.000300 NO Maximum Displacement 0.330935 0.001800 NO RMS Displacement 0.122720 0.001200 NO Predicted change in Energy=-7.513591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367358 1.600573 1.609288 2 1 0 1.038426 2.439185 1.375475 3 1 0 -0.481867 1.849140 2.256908 4 6 0 0.827919 0.299981 1.544756 5 1 0 1.860964 0.109006 1.228546 6 1 0 0.370906 -0.462738 2.188404 7 6 0 -1.572333 0.925200 -0.000058 8 1 0 -2.630309 1.071622 0.270821 9 6 0 -1.081379 -0.385908 0.051971 10 1 0 -1.751791 -1.194769 0.387301 11 6 0 0.266430 -0.662581 -0.094024 12 1 0 0.931031 -0.123072 -0.781345 13 1 0 0.638327 -1.664858 0.171520 14 6 0 -0.712061 1.990427 -0.140992 15 1 0 -1.053571 3.028009 -0.027592 16 1 0 0.268220 1.898438 -0.633192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099214 0.000000 3 H 1.096531 1.853745 0.000000 4 C 1.381239 2.156192 2.150022 0.000000 5 H 2.144900 2.475458 3.094262 1.097106 0.000000 6 H 2.143045 3.086680 2.465096 1.097672 1.862389 7 C 2.609314 3.316670 2.671456 2.922081 3.736732 8 H 3.325250 4.068182 3.027355 3.765326 4.692057 9 C 2.910358 3.771789 3.196342 2.518784 3.207281 10 H 3.714563 4.686941 3.791242 3.198262 3.931859 11 C 2.834312 3.518005 3.520735 1.981766 2.210673 12 H 3.000634 3.350905 3.888044 2.366506 2.226723 13 H 3.578218 4.295667 4.236964 2.404644 2.399737 14 C 2.092991 2.359080 2.413064 2.840932 3.469270 15 H 2.595378 2.586844 2.633537 3.668027 4.311957 16 H 2.264347 2.218191 2.986259 2.758946 3.033969 6 7 8 9 10 6 H 0.000000 7 C 3.239122 0.000000 8 H 3.877973 1.101875 0.000000 9 C 2.584450 1.400981 2.138100 0.000000 10 H 2.878486 2.162526 2.433492 1.102793 0.000000 11 C 2.293541 2.431240 3.395831 1.383638 2.141988 12 H 3.041138 2.824201 3.900959 2.193922 3.116376 13 H 2.363139 3.409524 4.264054 2.146484 2.445446 14 C 3.552031 1.376459 2.166442 2.412593 3.391991 15 H 4.373224 2.166028 2.530337 3.414958 4.300174 16 H 3.680639 2.176163 3.146798 2.740275 3.832724 11 12 13 14 15 11 C 0.000000 12 H 1.097804 0.000000 13 H 1.101535 1.835955 0.000000 14 C 2.828092 2.752577 3.909261 0.000000 15 H 3.920111 3.799487 4.992511 1.098210 0.000000 16 H 2.617159 2.132550 3.671732 1.100761 1.841145 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 0.166530 -1.541083 0.294382 2 1 0 0.498675 -2.280078 -0.448476 3 1 0 0.709359 -1.560632 1.246923 4 6 0 -1.113588 -1.025112 0.240604 5 1 0 -1.786621 -1.336143 -0.568054 6 1 0 -1.595478 -0.689877 1.168119 7 6 0 1.082422 0.902172 0.281473 8 1 0 1.744066 1.279376 1.077761 9 6 0 -0.248343 1.339536 0.304354 10 1 0 -0.579021 2.002757 1.121019 11 6 0 -1.205363 0.796481 -0.534490 12 1 0 -1.009521 0.493563 -1.571341 13 1 0 -2.269086 1.003175 -0.336625 14 6 0 1.466403 -0.130715 -0.543355 15 1 0 2.459602 -0.593009 -0.466515 16 1 0 0.939655 -0.366813 -1.480622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3447208 4.1770037 2.6042258 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 143.6090572021 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.721045 0.012717 -0.001049 -0.692771 Ang= 87.72 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) = 0.116360112687 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009524356 0.021323150 -0.006803005 2 1 0.002437915 0.000712544 0.002842260 3 1 -0.000472277 0.000753821 0.003283630 4 6 0.008506835 -0.019376079 -0.008777174 5 1 0.008935168 0.002028240 0.007830230 6 1 0.001613033 -0.000904737 0.007071928 7 6 -0.006712929 -0.026509861 -0.000742892 8 1 0.000202505 0.003103446 -0.002352959 9 6 -0.021980543 0.010227438 -0.009143127 10 1 -0.001094454 0.001309590 -0.001346234 11 6 0.011159716 0.001289240 0.013365445 12 1 -0.002481734 0.002801007 -0.003853989 13 1 -0.001408157 -0.003875384 -0.004521336 14 6 0.016386527 0.008364833 0.012677646 15 1 -0.002325698 -0.000848152 0.000266351 16 1 -0.003241551 -0.000399096 -0.009796773 ------------------------------------------------------------------- Cartesian Forces: Max 0.026509861 RMS 0.008855511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039223200 RMS 0.011347547 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09603 -0.03234 0.00609 0.01228 0.01880 Eigenvalues --- 0.02322 0.02800 0.02911 0.03392 0.03878 Eigenvalues --- 0.04229 0.05521 0.07397 0.08156 0.09565 Eigenvalues --- 0.10053 0.10670 0.11161 0.11460 0.13564 Eigenvalues --- 0.14187 0.14913 0.15686 0.19452 0.23244 Eigenvalues --- 0.25685 0.31733 0.32368 0.34015 0.34156 Eigenvalues --- 0.34839 0.38971 0.39345 0.41226 0.41511 Eigenvalues --- 0.42070 0.42869 0.68909 0.76020 0.88809 Eigenvalues --- 1.01432 1.54065 Eigenvectors required to have negative eigenvalues: A22 D18 A5 D20 D2 1 0.46014 0.39317 -0.28825 0.26971 0.26272 D6 D3 D17 D11 A6 1 0.22487 -0.21358 -0.16858 -0.16845 0.14735 RFO step: Lambda0=2.024744138D-03 Lambda=-4.69542101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.15963809 RMS(Int)= 0.02577232 Iteration 2 RMS(Cart)= 0.07801652 RMS(Int)= 0.00273723 Iteration 3 RMS(Cart)= 0.00311057 RMS(Int)= 0.00215859 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00215859 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00215859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07721 0.00143 0.00000 0.00931 0.00931 2.08652 R2 2.07214 0.00248 0.00000 0.00263 0.00263 2.07478 R3 2.61016 0.02325 0.00000 0.06120 0.06120 2.67136 R4 4.27900 0.00530 0.00000 0.13346 0.13346 4.41245 R5 2.07323 0.00580 0.00000 0.01497 0.01497 2.08820 R6 2.07430 0.00410 0.00000 0.00874 0.00874 2.08304 R7 2.08224 -0.00036 0.00000 0.00447 0.00447 2.08671 R8 2.64747 -0.01674 0.00000 -0.07960 -0.07960 2.56787 R9 2.60113 0.02209 0.00000 0.05162 0.05162 2.65275 R10 2.08398 -0.00070 0.00000 0.00013 0.00013 2.08411 R11 2.61470 0.00651 0.00000 0.03363 0.03363 2.64833 R12 2.07455 0.00229 0.00000 -0.00478 -0.00478 2.06977 R13 2.08160 0.00196 0.00000 0.00616 0.00616 2.08776 R14 2.07532 -0.00005 0.00000 -0.00079 -0.00079 2.07453 R15 2.08014 0.00895 0.00000 0.00631 0.00631 2.08645 A1 2.01030 0.00096 0.00000 0.01461 0.01354 2.02385 A2 2.10003 -0.00882 0.00000 -0.03822 -0.03791 2.06212 A3 1.28254 -0.00570 0.00000 -0.01876 -0.01663 1.26590 A4 2.09357 0.00237 0.00000 0.02367 0.02477 2.11834 A5 2.11903 -0.01110 0.00000 -0.10071 -0.10153 2.01749 A6 1.66312 0.02324 0.00000 0.09290 0.09391 1.75704 A7 2.08443 -0.00414 0.00000 -0.02566 -0.02566 2.05877 A8 2.08066 -0.00127 0.00000 -0.00996 -0.00996 2.07070 A9 2.02649 0.00108 0.00000 0.03551 0.03551 2.06201 A10 2.03947 -0.00557 0.00000 -0.01930 -0.01941 2.02006 A11 2.12049 -0.01222 0.00000 -0.03069 -0.03083 2.08966 A12 2.10485 0.01932 0.00000 0.05496 0.05484 2.15969 A13 2.07678 0.00011 0.00000 0.01715 0.01698 2.09376 A14 2.12301 -0.00264 0.00000 -0.00768 -0.00781 2.11521 A15 2.06872 0.00261 0.00000 -0.01425 -0.01435 2.05437 A16 2.16218 -0.00660 0.00000 -0.01155 -0.01367 2.14851 A17 2.07759 0.00049 0.00000 -0.02374 -0.02589 2.05170 A18 1.97545 0.00326 0.00000 -0.00646 -0.00889 1.96656 A19 2.12497 -0.01618 0.00000 -0.05605 -0.06328 2.06169 A20 2.13849 0.01711 0.00000 -0.02103 -0.02874 2.10976 A21 1.98456 -0.00438 0.00000 0.02030 0.01103 1.99559 A22 1.16707 0.02556 0.00000 -0.14652 -0.14652 1.02056 D1 -0.03223 -0.00090 0.00000 -0.05910 -0.05801 -0.09024 D2 2.64559 -0.01095 0.00000 -0.05004 -0.04895 2.59665 D3 -2.73666 0.01321 0.00000 -0.06291 -0.06213 -2.79878 D4 -0.05883 0.00317 0.00000 -0.05385 -0.05307 -0.11190 D5 1.25831 0.00664 0.00000 -0.02405 -0.02593 1.23238 D6 -2.34704 -0.00340 0.00000 -0.01500 -0.01687 -2.36392 D7 -2.12415 0.00798 0.00000 0.00315 0.00202 -2.12213 D8 -0.20757 0.00707 0.00000 0.01974 0.02242 -0.18515 D9 2.06302 0.02355 0.00000 0.06872 0.06717 2.13019 D10 -0.03444 -0.00064 0.00000 -0.02798 -0.02819 -0.06263 D11 -2.99006 -0.00142 0.00000 0.00345 0.00350 -2.98656 D12 2.90538 0.00609 0.00000 -0.00501 -0.00506 2.90032 D13 -0.05024 0.00531 0.00000 0.02642 0.02663 -0.02362 D14 -0.04190 -0.00589 0.00000 0.10027 0.10290 0.06100 D15 -2.88389 0.00924 0.00000 0.33338 0.33061 -2.55329 D16 -2.97223 -0.01395 0.00000 0.07425 0.07702 -2.89521 D17 0.46896 0.00119 0.00000 0.30736 0.30473 0.77369 D18 -0.64808 -0.00153 0.00000 -0.06857 -0.06793 -0.71601 D19 2.90820 0.00593 0.00000 0.05481 0.05445 2.96265 D20 2.67865 -0.00205 0.00000 -0.04051 -0.04015 2.63849 D21 -0.04826 0.00542 0.00000 0.08287 0.08222 0.03397 D22 -1.61646 -0.03922 0.00000 -0.27022 -0.27200 -1.88846 D23 1.80278 -0.02295 0.00000 -0.04271 -0.04092 1.76186 Item Value Threshold Converged? Maximum Force 0.039223 0.000450 NO RMS Force 0.011348 0.000300 NO Maximum Displacement 0.565992 0.001800 NO RMS Displacement 0.209034 0.001200 NO Predicted change in Energy=-2.588319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396473 1.645576 1.616748 2 1 0 1.001444 2.532501 1.358869 3 1 0 -0.518054 1.838592 2.192790 4 6 0 1.040680 0.387957 1.658245 5 1 0 2.099505 0.337686 1.346083 6 1 0 0.670417 -0.372298 2.365335 7 6 0 -1.574571 0.890192 -0.062431 8 1 0 -2.650053 1.077726 0.103431 9 6 0 -1.198037 -0.415405 -0.073708 10 1 0 -1.939586 -1.204372 0.135916 11 6 0 0.154907 -0.780506 -0.089868 12 1 0 0.906442 -0.264646 -0.697085 13 1 0 0.398956 -1.845172 0.075943 14 6 0 -0.669108 1.962639 -0.038264 15 1 0 -1.055593 2.960862 0.205318 16 1 0 0.222450 1.966322 -0.689531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104141 0.000000 3 H 1.097925 1.867032 0.000000 4 C 1.413624 2.165695 2.195389 0.000000 5 H 2.164291 2.454203 3.133887 1.105027 0.000000 6 H 2.169618 3.091991 2.516002 1.102297 1.893475 7 C 2.697269 3.369439 2.664904 3.170568 3.973413 8 H 3.448754 4.126248 3.080545 4.063833 4.964892 9 C 3.106082 3.947168 3.268010 2.942262 3.668342 10 H 3.971427 4.910141 3.938414 3.706073 4.489622 11 C 2.976032 3.713687 3.538795 2.281621 2.663413 12 H 3.043491 3.472751 3.847619 2.447752 2.441463 13 H 3.815679 4.601403 4.346500 2.811112 3.044666 14 C 1.993754 2.251103 2.239599 2.877697 3.496013 15 H 2.414665 2.396993 2.344884 3.622872 4.258761 16 H 2.334970 2.263478 2.978663 2.944960 3.212400 6 7 8 9 10 6 H 0.000000 7 C 3.539477 0.000000 8 H 4.271335 1.104238 0.000000 9 C 3.072769 1.358856 2.090256 0.000000 10 H 3.531964 2.135363 2.390354 1.102862 0.000000 11 C 2.541733 2.404803 3.370192 1.401434 2.148846 12 H 3.073389 2.809245 3.884771 2.200036 3.110763 13 H 2.735757 3.375821 4.223807 2.148724 2.425489 14 C 3.608815 1.403777 2.174234 2.436414 3.416783 15 H 4.330674 2.151441 2.469591 3.390770 4.258571 16 H 3.873245 2.186456 3.109609 2.840712 3.925437 11 12 13 14 15 11 C 0.000000 12 H 1.095276 0.000000 13 H 1.104792 1.831168 0.000000 14 C 2.864700 2.806634 3.956416 0.000000 15 H 3.943384 3.881728 5.022988 1.097794 0.000000 16 H 2.812334 2.333478 3.891605 1.104100 1.850205 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538323 -0.430788 0.281431 2 1 0 -2.190066 -0.937387 -0.451859 3 1 0 -1.357915 -0.972710 1.219094 4 6 0 -1.422616 0.976317 0.210709 5 1 0 -1.920171 1.495542 -0.628296 6 1 0 -1.250805 1.539840 1.142364 7 6 0 1.111874 -0.928623 0.219139 8 1 0 1.645079 -1.592220 0.922468 9 6 0 1.458887 0.384260 0.268229 10 1 0 2.185856 0.734108 1.020178 11 6 0 0.732531 1.353827 -0.436302 12 1 0 0.358208 1.198570 -1.453851 13 1 0 0.953755 2.414634 -0.221094 14 6 0 0.008802 -1.417247 -0.498543 15 1 0 -0.330087 -2.440981 -0.292935 16 1 0 -0.200784 -1.065876 -1.524043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361725 3.6527741 2.3378589 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 141.2248987528 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.756397 -0.005103 -0.006401 0.654062 Ang= -81.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.123189040457 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003811619 -0.015173922 -0.015037995 2 1 0.002554895 -0.000197546 0.006005065 3 1 0.003925846 -0.001980812 0.010606077 4 6 -0.024089459 0.012213680 -0.013399603 5 1 -0.007625728 -0.004449309 -0.000762453 6 1 0.002546164 0.000301082 -0.006317842 7 6 -0.011229496 0.031497133 0.001515307 8 1 -0.000043794 0.005788497 0.000791706 9 6 0.033716919 -0.028661654 0.005929450 10 1 -0.001298912 0.000291656 -0.001744997 11 6 -0.000922731 0.000123512 0.007895305 12 1 -0.000928845 0.005966434 0.001795549 13 1 0.001225892 0.004433271 0.004893268 14 6 0.002812017 -0.010807319 0.001345800 15 1 -0.002521502 0.003310619 -0.003072375 16 1 -0.001932885 -0.002655320 -0.000442264 ------------------------------------------------------------------- Cartesian Forces: Max 0.033716919 RMS 0.010352694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083097535 RMS 0.023625535 Search for a saddle point. Step number 9 out of a maximum of 70 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 --- -0.15517 -0.00196 0.00606 0.01471 0.02036 Eigenvalues --- 0.02398 0.02834 0.03020 0.03393 0.03966 Eigenvalues --- 0.04481 0.05689 0.07318 0.09122 0.09555 Eigenvalues --- 0.10058 0.10809 0.11049 0.11712 0.13580 Eigenvalues --- 0.14176 0.15051 0.16035 0.20302 0.23222 Eigenvalues --- 0.28253 0.31781 0.32370 0.34079 0.34241 Eigenvalues --- 0.38643 0.39199 0.39483 0.41226 0.41744 Eigenvalues --- 0.42457 0.46017 0.69148 0.76345 0.91810 Eigenvalues --- 1.02167 1.64201 Eigenvectors required to have negative eigenvalues: A22 D17 D18 D15 D20 1 -0.54891 0.36107 -0.33303 0.25002 -0.22779 D2 D16 A5 D6 D23 1 -0.22534 0.17422 0.16888 -0.15908 0.13058 RFO step: Lambda0=1.345537106D-02 Lambda=-3.48618052D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.12512642 RMS(Int)= 0.01366484 Iteration 2 RMS(Cart)= 0.03486324 RMS(Int)= 0.00082546 Iteration 3 RMS(Cart)= 0.00072037 RMS(Int)= 0.00064956 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00064956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08652 -0.00016 0.00000 -0.00220 -0.00220 2.08432 R2 2.07478 0.00195 0.00000 0.00978 0.00978 2.08456 R3 2.67136 -0.02107 0.00000 -0.04120 -0.04120 2.63016 R4 4.41245 -0.01881 0.00000 0.08221 0.08221 4.49466 R5 2.08820 -0.00689 0.00000 -0.00293 -0.00293 2.08527 R6 2.08304 -0.00512 0.00000 -0.00520 -0.00520 2.07783 R7 2.08671 0.00114 0.00000 -0.00206 -0.00206 2.08465 R8 2.56787 0.02580 0.00000 0.11429 0.11429 2.68215 R9 2.65275 -0.02845 0.00000 -0.04567 -0.04567 2.60708 R10 2.08411 0.00033 0.00000 -0.00494 -0.00494 2.07917 R11 2.64833 -0.00351 0.00000 -0.03137 -0.03137 2.61696 R12 2.06977 0.00118 0.00000 0.00203 0.00203 2.07180 R13 2.08776 -0.00327 0.00000 -0.00416 -0.00416 2.08360 R14 2.07453 0.00322 0.00000 0.01777 0.01777 2.09230 R15 2.08645 -0.00543 0.00000 -0.00597 -0.00597 2.08048 A1 2.02385 -0.00127 0.00000 -0.00480 -0.00439 2.01946 A2 2.06212 0.01138 0.00000 0.01112 0.01079 2.07291 A3 1.26590 0.02275 0.00000 0.03694 0.03677 1.30268 A4 2.11834 -0.00574 0.00000 -0.00329 -0.00348 2.11486 A5 2.01749 0.03468 0.00000 -0.05227 -0.05242 1.96507 A6 1.75704 -0.05649 0.00000 0.01753 0.01736 1.77439 A7 2.05877 0.00440 0.00000 0.01520 0.01436 2.07314 A8 2.07070 0.00318 0.00000 0.02516 0.02433 2.09503 A9 2.06201 -0.00481 0.00000 -0.01182 -0.01273 2.04928 A10 2.02006 0.03552 0.00000 0.03709 0.03665 2.05671 A11 2.08966 0.02921 0.00000 -0.00506 -0.00558 2.08408 A12 2.15969 -0.06739 0.00000 -0.02300 -0.02348 2.13621 A13 2.09376 0.01245 0.00000 -0.00423 -0.00481 2.08895 A14 2.11521 -0.02718 0.00000 -0.02463 -0.02514 2.09007 A15 2.05437 0.01260 0.00000 0.04016 0.03971 2.09407 A16 2.14851 -0.00528 0.00000 -0.01597 -0.01684 2.13167 A17 2.05170 0.00595 0.00000 0.03296 0.03208 2.08379 A18 1.96656 0.00277 0.00000 0.01953 0.01857 1.98513 A19 2.06169 0.02785 0.00000 -0.00573 -0.00567 2.05602 A20 2.10976 -0.01818 0.00000 0.15693 0.15641 2.26617 A21 1.99559 -0.00450 0.00000 -0.12457 -0.12549 1.87009 A22 1.02056 -0.03313 0.00000 0.09613 0.09613 1.11669 D1 -0.09024 0.00151 0.00000 0.03664 0.03643 -0.05381 D2 2.59665 0.00667 0.00000 0.09996 0.09994 2.69658 D3 -2.79878 -0.00969 0.00000 0.02978 0.02969 -2.76909 D4 -0.11190 -0.00453 0.00000 0.09310 0.09320 -0.01869 D5 1.23238 -0.00048 0.00000 0.08808 0.08810 1.32048 D6 -2.36392 0.00468 0.00000 0.15140 0.15161 -2.21231 D7 -2.12213 -0.01412 0.00000 -0.24902 -0.24836 -2.37049 D8 -0.18515 -0.01194 0.00000 -0.23189 -0.23241 -0.41755 D9 2.13019 -0.04187 0.00000 -0.25818 -0.25833 1.87187 D10 -0.06263 0.01137 0.00000 -0.09920 -0.09984 -0.16247 D11 -2.98656 0.02125 0.00000 -0.16533 -0.16532 3.13130 D12 2.90032 -0.00184 0.00000 -0.04127 -0.04128 2.85904 D13 -0.02362 0.00804 0.00000 -0.10740 -0.10676 -0.13038 D14 0.06100 0.01782 0.00000 0.12672 0.12754 0.18855 D15 -2.55329 0.00789 0.00000 0.10891 0.10751 -2.44578 D16 -2.89521 0.03146 0.00000 0.06266 0.06406 -2.83115 D17 0.77369 0.02153 0.00000 0.04485 0.04402 0.81771 D18 -0.71601 -0.00105 0.00000 0.20438 0.20491 -0.51110 D19 2.96265 -0.00940 0.00000 0.11983 0.12002 3.08267 D20 2.63849 0.00849 0.00000 0.14482 0.14462 2.78312 D21 0.03397 0.00014 0.00000 0.06027 0.05974 0.09371 D22 -1.88846 0.08310 0.00000 0.01879 0.01655 -1.87191 D23 1.76186 0.06415 0.00000 -0.02798 -0.02574 1.73612 Item Value Threshold Converged? Maximum Force 0.083098 0.000450 NO RMS Force 0.023626 0.000300 NO Maximum Displacement 0.371923 0.001800 NO RMS Displacement 0.137264 0.001200 NO Predicted change in Energy=-1.256456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481167 1.657536 1.640564 2 1 0 1.173890 2.483816 1.408292 3 1 0 -0.405181 1.929880 2.238098 4 6 0 0.965216 0.352713 1.623318 5 1 0 2.014084 0.178994 1.327748 6 1 0 0.473603 -0.424693 2.225772 7 6 0 -1.607335 0.877535 -0.076933 8 1 0 -2.692660 1.066674 -0.020037 9 6 0 -1.162998 -0.467159 0.017241 10 1 0 -1.875384 -1.258278 0.295059 11 6 0 0.190152 -0.750924 -0.061708 12 1 0 0.884887 -0.124871 -0.633882 13 1 0 0.533503 -1.790619 0.068126 14 6 0 -0.733685 1.945109 -0.095331 15 1 0 -1.140875 2.949568 0.130818 16 1 0 0.187889 2.092374 -0.679358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102975 0.000000 3 H 1.103100 1.867856 0.000000 4 C 1.391820 2.152064 2.177934 0.000000 5 H 2.152621 2.454510 3.122048 1.103478 0.000000 6 H 2.162916 3.101306 2.513251 1.099542 1.882542 7 C 2.814257 3.538537 2.812823 3.127988 3.946615 8 H 3.630412 4.358740 3.328191 4.073132 4.975735 9 C 3.138915 4.013019 3.354443 2.789439 3.496969 10 H 3.983175 4.953849 4.012636 3.525418 4.273190 11 C 2.963630 3.686758 3.581932 2.158252 2.474280 12 H 2.917716 3.325544 3.759593 2.308569 2.283727 13 H 3.790129 4.525145 4.408176 2.683071 2.767335 14 C 2.138199 2.487957 2.356488 2.894087 3.562941 15 H 2.565093 2.684586 2.453903 3.661534 4.366061 16 H 2.378473 2.341732 2.981557 2.988809 3.320315 6 7 8 9 10 6 H 0.000000 7 C 3.365792 0.000000 8 H 4.158492 1.103150 0.000000 9 C 2.749159 1.419333 2.166541 0.000000 10 H 3.152817 2.184474 2.484477 1.100248 0.000000 11 C 2.327946 2.425505 3.408226 1.384836 2.156648 12 H 2.904594 2.743389 3.820396 2.175996 3.125162 13 H 2.554364 3.423927 4.310455 2.152266 2.477422 14 C 3.530017 1.379608 2.148231 2.452757 3.423093 15 H 4.287308 2.134026 2.444602 3.418686 4.274628 16 H 3.854483 2.249796 3.127991 2.976803 4.053820 11 12 13 14 15 11 C 0.000000 12 H 1.096350 0.000000 13 H 1.102593 1.841467 0.000000 14 C 2.850122 2.682280 3.948182 0.000000 15 H 3.937301 3.760406 5.027608 1.107197 0.000000 16 H 2.909612 2.324661 3.969360 1.100942 1.776733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575238 -0.527790 0.277943 2 1 0 -2.247710 -1.009255 -0.451801 3 1 0 -1.401744 -1.089075 1.211586 4 6 0 -1.408799 0.853065 0.225970 5 1 0 -1.913655 1.419274 -0.575399 6 1 0 -1.116257 1.406571 1.129875 7 6 0 1.221127 -0.840393 0.226357 8 1 0 1.886676 -1.456878 0.853996 9 6 0 1.365414 0.569984 0.293627 10 1 0 2.011533 1.015495 1.064727 11 6 0 0.558740 1.381312 -0.486627 12 1 0 0.161983 1.051819 -1.454099 13 1 0 0.636834 2.476769 -0.388718 14 6 0 0.201416 -1.446310 -0.478177 15 1 0 -0.027612 -2.504742 -0.247623 16 1 0 -0.166009 -1.249186 -1.497105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747913 3.6949780 2.3471117 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 141.2057427494 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998953 0.010850 -0.003147 -0.044325 Ang= 5.24 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) = 0.118798405736 A.U. after 15 cycles NFock= 14 Conv=0.23D-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 0.005692094 -0.018746865 0.002509196 2 1 -0.004327498 -0.001014079 -0.002748117 3 1 0.003616569 -0.001717249 -0.000061641 4 6 -0.006275571 0.019224986 0.007479389 5 1 -0.004247861 -0.002248426 0.000165116 6 1 0.002568494 0.000524908 0.000945139 7 6 0.011464826 -0.015555179 0.000536178 8 1 0.001617544 0.000252817 0.006130096 9 6 0.013374433 0.019190378 -0.005257048 10 1 -0.000870136 0.001919599 -0.001472118 11 6 -0.012930134 -0.005601614 -0.007482549 12 1 -0.000408268 0.002850885 -0.002633166 13 1 0.000495901 0.003322003 0.004750849 14 6 -0.007443534 0.014490362 -0.005408915 15 1 -0.003957327 -0.001338189 0.000210296 16 1 0.001630468 -0.015554338 0.002337291 ------------------------------------------------------------------- Cartesian Forces: Max 0.019224986 RMS 0.007624609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021449419 RMS 0.007738688 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17700 -0.00238 0.00682 0.01574 0.02043 Eigenvalues --- 0.02451 0.02915 0.03031 0.03451 0.03986 Eigenvalues --- 0.04520 0.05767 0.07320 0.09387 0.09787 Eigenvalues --- 0.10074 0.10854 0.11434 0.11827 0.13577 Eigenvalues --- 0.14287 0.15072 0.15921 0.20921 0.24175 Eigenvalues --- 0.28593 0.31805 0.32370 0.34086 0.34239 Eigenvalues --- 0.38639 0.39379 0.39617 0.41227 0.41746 Eigenvalues --- 0.42484 0.46231 0.69244 0.76415 0.94536 Eigenvalues --- 1.02131 1.65080 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D2 1 0.53186 0.36402 -0.32771 0.25175 0.23438 D15 A5 D6 D16 D23 1 -0.20946 -0.17964 0.17538 -0.15122 -0.13995 RFO step: Lambda0=3.147393592D-04 Lambda=-1.11233767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.21747978 RMS(Int)= 0.01571955 Iteration 2 RMS(Cart)= 0.03122592 RMS(Int)= 0.00104538 Iteration 3 RMS(Cart)= 0.00034405 RMS(Int)= 0.00103121 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00103121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08432 -0.00290 0.00000 -0.00434 -0.00434 2.07998 R2 2.08456 -0.00336 0.00000 -0.00480 -0.00480 2.07976 R3 2.63016 -0.01928 0.00000 0.00381 0.00381 2.63397 R4 4.49466 0.00845 0.00000 0.11014 0.11014 4.60480 R5 2.08527 -0.00373 0.00000 -0.00447 -0.00447 2.08081 R6 2.07783 -0.00100 0.00000 0.00312 0.00312 2.08095 R7 2.08465 -0.00123 0.00000 -0.00134 -0.00134 2.08331 R8 2.68215 -0.02145 0.00000 -0.06860 -0.06860 2.61356 R9 2.60708 -0.01308 0.00000 0.01674 0.01674 2.62382 R10 2.07917 -0.00119 0.00000 0.00241 0.00241 2.08158 R11 2.61696 -0.01236 0.00000 0.00930 0.00930 2.62627 R12 2.07180 0.00274 0.00000 0.00540 0.00540 2.07720 R13 2.08360 -0.00242 0.00000 -0.00385 -0.00385 2.07975 R14 2.09230 0.00028 0.00000 -0.00193 -0.00193 2.09037 R15 2.08048 -0.00937 0.00000 -0.04007 -0.04007 2.04041 A1 2.01946 0.00051 0.00000 -0.01259 -0.01274 2.00672 A2 2.07291 0.00456 0.00000 0.00343 0.00479 2.07770 A3 1.30268 -0.00999 0.00000 -0.08431 -0.08359 1.21908 A4 2.11486 -0.00623 0.00000 -0.00226 -0.00393 2.11092 A5 1.96507 -0.00245 0.00000 0.00732 0.00560 1.97067 A6 1.77439 0.01521 0.00000 0.08590 0.08439 1.85878 A7 2.07314 0.00325 0.00000 0.01912 0.01872 2.09186 A8 2.09503 -0.00037 0.00000 0.00193 0.00153 2.09656 A9 2.04928 -0.00271 0.00000 -0.04197 -0.04242 2.00686 A10 2.05671 0.00628 0.00000 0.03808 0.03794 2.09465 A11 2.08408 0.00382 0.00000 -0.02399 -0.02405 2.06003 A12 2.13621 -0.01003 0.00000 -0.01674 -0.01684 2.11937 A13 2.08895 -0.00213 0.00000 -0.02100 -0.02113 2.06782 A14 2.09007 -0.00059 0.00000 0.02754 0.02739 2.11746 A15 2.09407 0.00302 0.00000 -0.01097 -0.01113 2.08295 A16 2.13167 -0.00397 0.00000 0.02842 0.02781 2.15948 A17 2.08379 0.00336 0.00000 0.00382 0.00321 2.08699 A18 1.98513 0.00180 0.00000 -0.00870 -0.00936 1.97578 A19 2.05602 0.00380 0.00000 -0.04043 -0.04207 2.01394 A20 2.26617 -0.02060 0.00000 -0.09967 -0.10198 2.16419 A21 1.87009 0.01744 0.00000 0.09560 0.09219 1.96229 A22 1.11669 -0.00994 0.00000 -0.16343 -0.16343 0.95326 D1 -0.05381 -0.00099 0.00000 0.14876 0.14895 0.09514 D2 2.69658 -0.00107 0.00000 0.07992 0.08023 2.77681 D3 -2.76909 0.00189 0.00000 0.18218 0.18252 -2.58657 D4 -0.01869 0.00181 0.00000 0.11335 0.11379 0.09510 D5 1.32048 -0.00408 0.00000 0.09710 0.09640 1.41688 D6 -2.21231 -0.00416 0.00000 0.02826 0.02768 -2.18464 D7 -2.37049 -0.00040 0.00000 -0.16974 -0.17105 -2.54154 D8 -0.41755 -0.00290 0.00000 -0.21292 -0.21349 -0.63104 D9 1.87187 -0.00114 0.00000 -0.14810 -0.14621 1.72565 D10 -0.16247 -0.00310 0.00000 -0.01777 -0.01749 -0.17996 D11 3.13130 -0.00558 0.00000 0.01638 0.01656 -3.13532 D12 2.85904 -0.00213 0.00000 -0.04488 -0.04506 2.81398 D13 -0.13038 -0.00461 0.00000 -0.01073 -0.01100 -0.14138 D14 0.18855 -0.00651 0.00000 -0.00702 -0.00499 0.18356 D15 -2.44578 -0.01386 0.00000 0.08174 0.08019 -2.36560 D16 -2.83115 -0.00763 0.00000 0.01638 0.01794 -2.81321 D17 0.81771 -0.01499 0.00000 0.10514 0.10311 0.92082 D18 -0.51110 0.00016 0.00000 0.06327 0.06334 -0.44776 D19 3.08267 -0.00341 0.00000 0.00465 0.00452 3.08719 D20 2.78312 -0.00187 0.00000 0.09839 0.09853 2.88164 D21 0.09371 -0.00544 0.00000 0.03978 0.03971 0.13342 D22 -1.87191 -0.00377 0.00000 -0.09580 -0.09822 -1.97013 D23 1.73612 -0.00873 0.00000 0.01019 0.01261 1.74873 Item Value Threshold Converged? Maximum Force 0.021449 0.000450 NO RMS Force 0.007739 0.000300 NO Maximum Displacement 0.590335 0.001800 NO RMS Displacement 0.218092 0.001200 NO Predicted change in Energy=-6.156242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457422 1.684534 1.582153 2 1 0 1.229027 2.357116 1.177490 3 1 0 -0.293680 2.171120 2.222712 4 6 0 0.747078 0.328175 1.720613 5 1 0 1.763820 -0.039305 1.511687 6 1 0 0.161211 -0.293971 2.415102 7 6 0 -1.546353 0.835726 -0.003083 8 1 0 -2.619001 1.016870 0.175766 9 6 0 -1.054011 -0.456704 -0.005704 10 1 0 -1.711267 -1.269822 0.341011 11 6 0 0.294335 -0.715726 -0.220886 12 1 0 0.962744 -0.046184 -0.780528 13 1 0 0.664158 -1.750822 -0.165871 14 6 0 -0.697890 1.933844 -0.048738 15 1 0 -1.143789 2.891708 0.278815 16 1 0 0.072465 2.071096 -0.792749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100678 0.000000 3 H 1.100561 1.856265 0.000000 4 C 1.393837 2.154961 2.175253 0.000000 5 H 2.164085 2.478008 3.102393 1.101116 0.000000 6 H 2.167033 3.114511 2.514083 1.101191 1.857248 7 C 2.692315 3.378034 2.882123 2.913514 3.743989 8 H 3.447909 4.196072 3.305964 3.767139 4.702053 9 C 3.064411 3.811796 3.528371 2.615364 3.227517 10 H 3.869349 4.743385 4.170184 3.240426 3.867930 11 C 3.006459 3.503064 3.827638 2.250361 2.370388 12 H 2.972035 3.111364 3.938843 2.538181 2.428172 13 H 3.860051 4.358766 4.690886 2.808545 2.636806 14 C 2.014126 2.322886 2.319305 2.792259 3.519696 15 H 2.391617 2.593002 2.240685 3.496550 4.308712 16 H 2.436756 2.302452 3.039255 3.132071 3.553154 6 7 8 9 10 6 H 0.000000 7 C 3.168535 0.000000 8 H 3.802960 1.102439 0.000000 9 C 2.713586 1.383034 2.157207 0.000000 10 H 2.959783 2.139843 2.465815 1.101526 0.000000 11 C 2.672832 2.417142 3.412733 1.389760 2.155270 12 H 3.303923 2.770876 3.856615 2.199131 3.147297 13 H 3.006125 3.406331 4.307664 2.156966 2.476073 14 C 3.430995 1.388466 2.140540 2.417311 3.382649 15 H 4.051580 2.113903 2.387863 3.361677 4.200504 16 H 3.986443 2.184098 3.048508 2.877179 3.953333 11 12 13 14 15 11 C 0.000000 12 H 1.099207 0.000000 13 H 1.100554 1.836504 0.000000 14 C 2.834496 2.685839 3.930096 0.000000 15 H 3.915544 3.767081 5.001950 1.106174 0.000000 16 H 2.853530 2.296872 3.917925 1.079739 1.816845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621366 0.294557 0.115700 2 1 0 -2.203720 0.298512 -0.818292 3 1 0 -2.069403 -0.280414 0.940265 4 6 0 -0.742861 1.346427 0.369824 5 1 0 -0.706507 2.207864 -0.315054 6 1 0 -0.416601 1.557333 1.400210 7 6 0 0.572107 -1.253010 0.321303 8 1 0 0.715820 -2.057276 1.061489 9 6 0 1.403347 -0.147687 0.330516 10 1 0 2.084813 -0.010116 1.184938 11 6 0 1.241972 0.885277 -0.585113 12 1 0 0.779349 0.757603 -1.574019 13 1 0 1.886472 1.774958 -0.519498 14 6 0 -0.555341 -1.304356 -0.487438 15 1 0 -1.313093 -2.056320 -0.197637 16 1 0 -0.544279 -1.119391 -1.551158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4031347 3.8188065 2.5050548 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 142.2090235734 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964470 -0.004869 0.024713 0.262990 Ang= -30.64 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) = 0.122526959242 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002869779 -0.010389222 -0.012344461 2 1 0.002968198 0.000689874 0.003163772 3 1 0.000889461 -0.002263985 0.002868185 4 6 0.009444162 0.003361361 -0.003876375 5 1 -0.001061918 0.000377930 0.000347816 6 1 -0.001439325 -0.000164647 -0.006577262 7 6 -0.007014701 0.003482590 -0.002204940 8 1 0.000563773 -0.002236412 0.005028956 9 6 0.013109878 -0.008967139 -0.006914559 10 1 -0.000933792 -0.001649592 -0.003863875 11 6 -0.010105093 0.001717573 0.013065207 12 1 -0.003300487 0.002785492 0.002768533 13 1 0.000446246 0.002041630 0.005430847 14 6 -0.014235357 0.013287571 0.012886702 15 1 -0.001571435 0.003605969 -0.005120164 16 1 0.015110168 -0.005678995 -0.004658384 ------------------------------------------------------------------- Cartesian Forces: Max 0.015110168 RMS 0.006590480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044351292 RMS 0.012402328 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17833 -0.02318 0.00699 0.01510 0.02313 Eigenvalues --- 0.02444 0.02884 0.03092 0.03592 0.03958 Eigenvalues --- 0.04768 0.06056 0.07287 0.09418 0.10010 Eigenvalues --- 0.10167 0.10816 0.11785 0.12281 0.13592 Eigenvalues --- 0.14234 0.15466 0.16100 0.21434 0.25792 Eigenvalues --- 0.28602 0.31803 0.32377 0.34086 0.34247 Eigenvalues --- 0.38901 0.39564 0.40343 0.41233 0.41759 Eigenvalues --- 0.42905 0.47871 0.69476 0.78148 0.96930 Eigenvalues --- 1.02523 1.67591 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D2 1 -0.53235 -0.36229 0.33629 -0.24579 -0.22489 D15 A5 D6 D16 D23 1 0.21784 0.18643 -0.16653 0.15589 0.14616 RFO step: Lambda0=1.853983967D-06 Lambda=-2.47123536D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19164043 RMS(Int)= 0.02471242 Iteration 2 RMS(Cart)= 0.02891401 RMS(Int)= 0.00105898 Iteration 3 RMS(Cart)= 0.00054518 RMS(Int)= 0.00095053 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00095053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07998 0.00134 0.00000 0.01506 0.01506 2.09504 R2 2.07976 0.00006 0.00000 -0.00957 -0.00957 2.07019 R3 2.63397 -0.00304 0.00000 -0.01872 -0.01872 2.61525 R4 4.60480 -0.01342 0.00000 0.15582 0.15582 4.76062 R5 2.08081 -0.00117 0.00000 -0.01306 -0.01306 2.06775 R6 2.08095 -0.00329 0.00000 -0.00213 -0.00213 2.07881 R7 2.08331 -0.00010 0.00000 -0.00014 -0.00014 2.08317 R8 2.61356 0.00351 0.00000 0.02438 0.02438 2.63793 R9 2.62382 0.00709 0.00000 -0.00080 -0.00080 2.62302 R10 2.08158 0.00056 0.00000 0.00636 0.00636 2.08794 R11 2.62627 -0.01709 0.00000 -0.04514 -0.04514 2.58113 R12 2.07720 -0.00172 0.00000 0.00339 0.00339 2.08060 R13 2.07975 -0.00150 0.00000 -0.00560 -0.00560 2.07414 R14 2.09037 0.00224 0.00000 0.01037 0.01037 2.10073 R15 2.04041 0.02917 0.00000 0.07540 0.07540 2.11581 A1 2.00672 0.00044 0.00000 -0.00205 -0.00123 2.00549 A2 2.07770 -0.00790 0.00000 -0.05910 -0.05815 2.01955 A3 1.21908 0.01127 0.00000 -0.08225 -0.08187 1.13722 A4 2.11092 0.00761 0.00000 0.04660 0.04396 2.15488 A5 1.97067 0.00977 0.00000 0.03821 0.03435 2.00502 A6 1.85878 -0.02169 0.00000 0.02801 0.02482 1.88360 A7 2.09186 -0.00016 0.00000 0.05868 0.05820 2.15006 A8 2.09656 0.00184 0.00000 -0.00740 -0.00788 2.08868 A9 2.00686 -0.00025 0.00000 -0.03091 -0.03142 1.97544 A10 2.09465 0.00003 0.00000 -0.03198 -0.03246 2.06219 A11 2.06003 0.00936 0.00000 0.00711 0.00648 2.06651 A12 2.11937 -0.01037 0.00000 0.01695 0.01640 2.13578 A13 2.06782 0.00660 0.00000 -0.01789 -0.01953 2.04829 A14 2.11746 -0.01115 0.00000 0.00690 0.00524 2.12270 A15 2.08295 0.00270 0.00000 -0.00646 -0.00820 2.07474 A16 2.15948 -0.00475 0.00000 -0.04142 -0.04138 2.11810 A17 2.08699 0.00314 0.00000 0.03129 0.03132 2.11832 A18 1.97578 0.00347 0.00000 0.01276 0.01280 1.98857 A19 2.01394 0.00449 0.00000 -0.01607 -0.01706 1.99689 A20 2.16419 0.01103 0.00000 0.07532 0.07472 2.23891 A21 1.96229 -0.01715 0.00000 -0.11719 -0.11777 1.84452 A22 0.95326 0.04435 0.00000 0.06808 0.06808 1.02135 D1 0.09514 -0.00013 0.00000 0.24578 0.24572 0.34086 D2 2.77681 0.00333 0.00000 0.28812 0.28817 3.06499 D3 -2.58657 -0.00054 0.00000 0.28274 0.28372 -2.30286 D4 0.09510 0.00292 0.00000 0.32508 0.32616 0.42126 D5 1.41688 0.00081 0.00000 0.15496 0.15388 1.57076 D6 -2.18464 0.00427 0.00000 0.19730 0.19633 -1.98831 D7 -2.54154 0.00734 0.00000 -0.13840 -0.13854 -2.68009 D8 -0.63104 0.00907 0.00000 -0.17605 -0.17685 -0.80789 D9 1.72565 0.00835 0.00000 -0.05478 -0.05384 1.67181 D10 -0.17996 0.01115 0.00000 -0.01565 -0.01574 -0.19570 D11 -3.13532 0.02215 0.00000 0.09265 0.09203 -3.04330 D12 2.81398 0.00406 0.00000 -0.07878 -0.07816 2.73582 D13 -0.14138 0.01506 0.00000 0.02952 0.02960 -0.11178 D14 0.18356 0.00755 0.00000 -0.02263 -0.02313 0.16043 D15 -2.36560 0.01645 0.00000 0.12764 0.12753 -2.23806 D16 -2.81321 0.01523 0.00000 0.04252 0.04262 -2.77059 D17 0.92082 0.02412 0.00000 0.19278 0.19328 1.11410 D18 -0.44776 -0.00334 0.00000 -0.14061 -0.14067 -0.58843 D19 3.08719 -0.00991 0.00000 -0.15227 -0.15232 2.93488 D20 2.88164 0.00736 0.00000 -0.03022 -0.03018 2.85147 D21 0.13342 0.00079 0.00000 -0.04188 -0.04182 0.09159 D22 -1.97013 0.02839 0.00000 -0.04369 -0.04282 -2.01295 D23 1.74873 0.03100 0.00000 0.07516 0.07429 1.82302 Item Value Threshold Converged? Maximum Force 0.044351 0.000450 NO RMS Force 0.012402 0.000300 NO Maximum Displacement 0.742141 0.001800 NO RMS Displacement 0.202192 0.001200 NO Predicted change in Energy=-1.815069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535852 1.634323 1.608333 2 1 0 1.261565 2.334290 1.147372 3 1 0 -0.122137 2.081691 2.361347 4 6 0 0.908753 0.301599 1.615705 5 1 0 1.944025 -0.031389 1.494823 6 1 0 0.271690 -0.439359 2.120945 7 6 0 -1.610182 0.850342 -0.131482 8 1 0 -2.700172 0.994540 -0.051863 9 6 0 -1.110251 -0.450525 -0.051191 10 1 0 -1.807221 -1.243055 0.275782 11 6 0 0.232125 -0.701643 -0.027221 12 1 0 0.943092 -0.070434 -0.582478 13 1 0 0.623084 -1.695272 0.226853 14 6 0 -0.789498 1.967557 -0.060939 15 1 0 -1.312144 2.903804 0.232440 16 1 0 0.017692 2.281186 -0.770638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108647 0.000000 3 H 1.095498 1.858002 0.000000 4 C 1.383931 2.115572 2.188023 0.000000 5 H 2.184133 2.486546 3.079773 1.094204 0.000000 6 H 2.152373 3.101745 2.562925 1.100061 1.831713 7 C 2.871767 3.476277 3.153521 3.114292 4.006832 8 H 3.692888 4.350685 3.694827 4.035504 5.001334 9 C 3.132134 3.849319 3.634395 2.724079 3.448831 10 H 3.942713 4.793174 4.271186 3.399686 4.126263 11 C 2.867756 3.414133 3.684794 2.040472 2.386726 12 H 2.805654 2.979346 3.799007 2.229707 2.306202 13 H 3.605870 4.182389 4.401916 2.449083 2.474093 14 C 2.157328 2.408603 2.515127 2.910431 3.726705 15 H 2.630542 2.790237 2.573757 3.690160 4.561974 16 H 2.519211 2.286657 3.141445 3.226048 3.767104 6 7 8 9 10 6 H 0.000000 7 C 3.205963 0.000000 8 H 3.950839 1.102366 0.000000 9 C 2.574502 1.395934 2.148502 0.000000 10 H 2.893515 2.141728 2.431367 1.104890 0.000000 11 C 2.164481 2.411145 3.387626 1.365873 2.131635 12 H 2.809872 2.751442 3.832636 2.154751 3.110606 13 H 2.299648 3.405294 4.284484 2.152011 2.472504 14 C 3.417599 1.388045 2.144183 2.439282 3.384844 15 H 4.153519 2.106650 2.377550 3.372348 4.176532 16 H 3.978332 2.259604 3.091744 3.041727 4.104336 11 12 13 14 15 11 C 0.000000 12 H 1.101003 0.000000 13 H 1.097588 1.843236 0.000000 14 C 2.858230 2.725303 3.936308 0.000000 15 H 3.930832 3.820507 4.989653 1.111661 0.000000 16 H 3.081545 2.534144 4.144117 1.119639 1.778281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409579 -0.885965 0.225917 2 1 0 -1.796029 -1.388037 -0.683851 3 1 0 -1.402695 -1.507339 1.128117 4 6 0 -1.533019 0.492249 0.249421 5 1 0 -2.232444 1.041933 -0.387708 6 1 0 -1.237683 1.050172 1.150328 7 6 0 1.430907 -0.463299 0.219613 8 1 0 2.223040 -0.837691 0.888617 9 6 0 1.159324 0.905959 0.222093 10 1 0 1.615861 1.512704 1.024723 11 6 0 0.120022 1.431210 -0.491751 12 1 0 -0.189068 0.998991 -1.456042 13 1 0 -0.210527 2.467017 -0.341610 14 6 0 0.595176 -1.385584 -0.394891 15 1 0 0.707735 -2.427036 -0.022740 16 1 0 0.344822 -1.478137 -1.482249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4407771 3.7665116 2.3572476 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 141.6927354514 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.921251 0.016799 -0.026471 -0.387703 Ang= 45.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.130454266042 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 0.003019484 0.011785713 -0.025334397 2 1 -0.001643744 0.001711598 0.005809335 3 1 -0.006292117 -0.003779112 -0.004189197 4 6 -0.018208996 -0.016607898 0.004661011 5 1 0.004087907 0.003643734 -0.005068707 6 1 0.002144152 0.002726269 0.018047012 7 6 0.009286988 -0.012106199 0.003809486 8 1 -0.000363739 -0.000195326 0.003997532 9 6 -0.027645644 0.013093188 0.005565547 10 1 -0.001336626 -0.001174922 -0.006797850 11 6 0.036056609 0.002445285 -0.002153454 12 1 -0.001303602 -0.000865864 -0.009257527 13 1 -0.001510098 -0.004100714 -0.002442980 14 6 0.003723971 0.025105782 -0.002604875 15 1 0.001009298 -0.001577677 0.003675422 16 1 -0.001023842 -0.020103857 0.012283641 ------------------------------------------------------------------- Cartesian Forces: Max 0.036056609 RMS 0.011040354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071282475 RMS 0.015888992 Search for a saddle point. Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17907 -0.01944 0.00796 0.01540 0.02205 Eigenvalues --- 0.02434 0.02869 0.03080 0.03575 0.03985 Eigenvalues --- 0.04746 0.06273 0.07230 0.09484 0.09965 Eigenvalues --- 0.10440 0.10853 0.11724 0.13006 0.13577 Eigenvalues --- 0.14155 0.15675 0.17153 0.21988 0.26255 Eigenvalues --- 0.28474 0.31796 0.32378 0.34094 0.34275 Eigenvalues --- 0.39075 0.39607 0.40715 0.41245 0.41759 Eigenvalues --- 0.42999 0.52165 0.69482 0.79465 0.98677 Eigenvalues --- 1.03029 1.68656 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D15 1 0.52934 0.37486 -0.36066 0.24721 -0.23502 A5 D2 D16 D11 D23 1 -0.19181 0.18228 -0.15906 -0.15478 -0.14703 RFO step: Lambda0=1.675842191D-03 Lambda=-3.10663776D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.23716981 RMS(Int)= 0.01819051 Iteration 2 RMS(Cart)= 0.03482494 RMS(Int)= 0.00098832 Iteration 3 RMS(Cart)= 0.00061159 RMS(Int)= 0.00095397 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00095397 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09504 -0.00241 0.00000 -0.00326 -0.00326 2.09178 R2 2.07019 -0.00064 0.00000 -0.00124 -0.00124 2.06895 R3 2.61525 0.00673 0.00000 0.01451 0.01451 2.62976 R4 4.76062 -0.00908 0.00000 -0.12952 -0.12952 4.63110 R5 2.06775 0.00332 0.00000 0.00511 0.00511 2.07286 R6 2.07881 0.00521 0.00000 0.00805 0.00805 2.08686 R7 2.08317 0.00062 0.00000 0.00001 0.00001 2.08318 R8 2.63793 -0.00810 0.00000 0.00908 0.00908 2.64701 R9 2.62302 -0.00509 0.00000 0.00643 0.00643 2.62945 R10 2.08794 -0.00033 0.00000 0.00012 0.00012 2.08806 R11 2.58113 0.03289 0.00000 0.03547 0.03547 2.61660 R12 2.08060 0.00333 0.00000 0.00026 0.00026 2.08086 R13 2.07414 0.00261 0.00000 0.00161 0.00161 2.07575 R14 2.10073 -0.00083 0.00000 -0.00767 -0.00767 2.09307 R15 2.11581 -0.02263 0.00000 -0.00798 -0.00798 2.10783 A1 2.00549 0.00055 0.00000 -0.01393 -0.01664 1.98886 A2 2.01955 0.01486 0.00000 0.02305 0.02486 2.04441 A3 1.13722 -0.00975 0.00000 -0.05564 -0.05543 1.08179 A4 2.15488 -0.01783 0.00000 -0.00489 -0.00414 2.15075 A5 2.00502 -0.01379 0.00000 -0.11847 -0.11829 1.88673 A6 1.88360 0.03339 0.00000 0.14946 0.14858 2.03218 A7 2.15006 -0.00476 0.00000 -0.01095 -0.01108 2.13899 A8 2.08868 -0.00506 0.00000 -0.02102 -0.02115 2.06753 A9 1.97544 0.00622 0.00000 0.02335 0.02321 1.99865 A10 2.06219 0.00957 0.00000 -0.00405 -0.00419 2.05800 A11 2.06651 0.00348 0.00000 0.01847 0.01836 2.08487 A12 2.13578 -0.01180 0.00000 -0.00905 -0.00917 2.12660 A13 2.04829 0.00124 0.00000 -0.01527 -0.01529 2.03300 A14 2.12270 -0.00399 0.00000 0.01787 0.01784 2.14054 A15 2.07474 0.00584 0.00000 -0.00676 -0.00679 2.06795 A16 2.11810 -0.00448 0.00000 -0.01491 -0.01512 2.10297 A17 2.11832 -0.00231 0.00000 -0.02328 -0.02349 2.09482 A18 1.98857 0.00306 0.00000 0.02778 0.02755 2.01613 A19 1.99689 0.00851 0.00000 0.04850 0.04939 2.04627 A20 2.23891 -0.03157 0.00000 -0.10907 -0.10834 2.13056 A21 1.84452 0.02615 0.00000 0.06370 0.06451 1.90903 A22 1.02135 -0.07128 0.00000 -0.07875 -0.07875 0.94260 D1 0.34086 -0.00497 0.00000 0.17277 0.17279 0.51366 D2 3.06499 -0.01393 0.00000 0.15314 0.15319 -3.06501 D3 -2.30286 -0.00042 0.00000 0.16652 0.16748 -2.13538 D4 0.42126 -0.00938 0.00000 0.14689 0.14788 0.56914 D5 1.57076 -0.00013 0.00000 0.17346 0.17243 1.74319 D6 -1.98831 -0.00909 0.00000 0.15383 0.15283 -1.83548 D7 -2.68009 -0.00794 0.00000 -0.16358 -0.16745 -2.84753 D8 -0.80789 -0.00594 0.00000 -0.15830 -0.15376 -0.96165 D9 1.67181 -0.01040 0.00000 -0.12404 -0.12471 1.54710 D10 -0.19570 -0.00589 0.00000 0.08186 0.08196 -0.11374 D11 -3.04330 -0.01872 0.00000 0.09917 0.09924 -2.94405 D12 2.73582 0.00155 0.00000 0.11385 0.11378 2.84960 D13 -0.11178 -0.01128 0.00000 0.13116 0.13107 0.01929 D14 0.16043 -0.00756 0.00000 -0.01851 -0.01848 0.14195 D15 -2.23806 -0.02545 0.00000 -0.05900 -0.05884 -2.29690 D16 -2.77059 -0.01571 0.00000 -0.04797 -0.04813 -2.81872 D17 1.11410 -0.03360 0.00000 -0.08847 -0.08849 1.02561 D18 -0.58843 -0.00147 0.00000 -0.07860 -0.07857 -0.66701 D19 2.93488 0.00965 0.00000 -0.05162 -0.05167 2.88321 D20 2.85147 -0.01371 0.00000 -0.05974 -0.05969 2.79178 D21 0.09159 -0.00259 0.00000 -0.03276 -0.03279 0.05881 D22 -2.01295 -0.00934 0.00000 -0.00644 -0.00681 -2.01975 D23 1.82302 -0.02265 0.00000 -0.04658 -0.04621 1.77681 Item Value Threshold Converged? Maximum Force 0.071282 0.000450 NO RMS Force 0.015889 0.000300 NO Maximum Displacement 0.629314 0.001800 NO RMS Displacement 0.240212 0.001200 NO Predicted change in Energy=-1.963499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540565 1.652336 1.510401 2 1 0 1.295119 2.162596 0.881465 3 1 0 -0.001240 2.322106 2.186074 4 6 0 0.745106 0.301968 1.777326 5 1 0 1.745643 -0.144777 1.827841 6 1 0 -0.030583 -0.246589 2.340280 7 6 0 -1.580915 0.823928 -0.017875 8 1 0 -2.656994 0.905009 0.207307 9 6 0 -1.030377 -0.458707 -0.135458 10 1 0 -1.694622 -1.305004 0.116504 11 6 0 0.334885 -0.683602 -0.187617 12 1 0 0.994170 0.006160 -0.737239 13 1 0 0.731236 -1.696708 -0.035653 14 6 0 -0.783752 1.963310 0.031721 15 1 0 -1.244386 2.887320 0.432729 16 1 0 -0.077584 2.228312 -0.790018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106923 0.000000 3 H 1.094842 1.846076 0.000000 4 C 1.391610 2.137058 2.192046 0.000000 5 H 2.186915 2.534279 3.043920 1.096909 0.000000 6 H 2.149610 3.112844 2.573488 1.104321 1.851469 7 C 2.742730 3.297335 3.097952 2.984219 3.925691 8 H 3.532837 4.201811 3.602321 3.795116 4.807432 9 C 3.103742 3.648739 3.765841 2.718402 3.414585 10 H 3.960412 4.641978 4.506283 3.360500 4.013754 11 C 2.895199 3.188389 3.844694 2.236209 2.518460 12 H 2.822683 2.713114 3.860079 2.544125 2.677150 13 H 3.693606 4.006656 4.650103 2.698479 2.628710 14 C 2.009233 2.254658 2.319978 2.853874 3.750722 15 H 2.423347 2.678745 2.222408 3.528465 4.481096 16 H 2.450671 2.163905 2.978549 3.313439 3.976041 6 7 8 9 10 6 H 0.000000 7 C 3.018350 0.000000 8 H 3.574044 1.102374 0.000000 9 C 2.678407 1.400739 2.150138 0.000000 10 H 2.972280 2.136197 2.412170 1.104954 0.000000 11 C 2.591295 2.443717 3.410425 1.384645 2.144185 12 H 3.253478 2.795942 3.876996 2.162645 3.110888 13 H 2.885874 3.420521 4.278792 2.155432 2.461985 14 C 3.283346 1.391445 2.158672 2.440274 3.393927 15 H 3.864383 2.138664 2.444552 3.400667 4.228273 16 H 3.990754 2.197386 3.065803 2.925122 3.990102 11 12 13 14 15 11 C 0.000000 12 H 1.101141 0.000000 13 H 1.098439 1.860407 0.000000 14 C 2.881944 2.753678 3.961749 0.000000 15 H 3.953532 3.831585 5.013559 1.107604 0.000000 16 H 3.002043 2.467671 4.077872 1.115417 1.814064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626314 -0.058435 0.035654 2 1 0 -1.957178 -0.132486 -1.018065 3 1 0 -2.154570 -0.734313 0.715959 4 6 0 -1.067996 1.149694 0.442204 5 1 0 -1.347972 2.110267 -0.007375 6 1 0 -0.663420 1.224046 1.467053 7 6 0 0.897516 -1.092704 0.323994 8 1 0 1.275893 -1.757691 1.117625 9 6 0 1.462824 0.184119 0.213457 10 1 0 2.176146 0.477339 1.004732 11 6 0 0.918129 1.175544 -0.585058 12 1 0 0.480227 0.926635 -1.564241 13 1 0 1.238916 2.218822 -0.461627 14 6 0 -0.243714 -1.454246 -0.385233 15 1 0 -0.805924 -2.337890 -0.024846 16 1 0 -0.284787 -1.418561 -1.499322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402333 3.8091634 2.4389965 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 141.7431245564 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962139 -0.015777 0.016713 0.271589 Ang= -31.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.126863902075 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001648910 0.007288288 -0.028501893 2 1 0.008715442 0.001522114 0.010128414 3 1 -0.004848326 -0.002946154 0.004167958 4 6 -0.011019127 -0.013886295 -0.014127978 5 1 -0.000503640 0.000608914 -0.007628747 6 1 0.003333896 0.001215760 0.000616953 7 6 0.006107984 -0.023360217 -0.003732809 8 1 0.000909648 0.000140622 0.002059814 9 6 -0.011232475 0.014094681 0.012485029 10 1 -0.000439897 -0.000768645 -0.005451141 11 6 0.005871818 0.010854511 0.015465095 12 1 0.000275351 0.000349098 0.004349975 13 1 0.000153801 0.001080614 0.000360661 14 6 0.005977240 0.015286694 0.002418924 15 1 -0.002865502 -0.000556218 -0.001867429 16 1 0.001212699 -0.010923767 0.009257174 ------------------------------------------------------------------- Cartesian Forces: Max 0.028501893 RMS 0.008783470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066901791 RMS 0.019408036 Search for a saddle point. Step number 13 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18127 -0.02620 0.00640 0.01626 0.02179 Eigenvalues --- 0.02459 0.02957 0.03128 0.03592 0.04008 Eigenvalues --- 0.04694 0.06201 0.07068 0.09524 0.10007 Eigenvalues --- 0.10353 0.10744 0.11747 0.12981 0.13587 Eigenvalues --- 0.14091 0.15729 0.17021 0.22179 0.26349 Eigenvalues --- 0.31685 0.32085 0.32407 0.34107 0.34329 Eigenvalues --- 0.39056 0.39636 0.40854 0.41276 0.41758 Eigenvalues --- 0.43110 0.53211 0.69480 0.79769 1.00206 Eigenvalues --- 1.04515 1.77035 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D3 1 -0.53411 -0.41401 0.32272 -0.27168 0.22267 D11 D15 D16 A5 D23 1 0.22037 0.20589 0.14116 0.13638 0.12901 RFO step: Lambda0=1.057500692D-02 Lambda=-3.08110057D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.12366707 RMS(Int)= 0.00854315 Iteration 2 RMS(Cart)= 0.02807761 RMS(Int)= 0.00264537 Iteration 3 RMS(Cart)= 0.00021892 RMS(Int)= 0.00264180 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00264180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09178 0.00089 0.00000 0.00172 0.00172 2.09351 R2 2.06895 0.00317 0.00000 -0.00092 -0.00092 2.06803 R3 2.62976 0.00645 0.00000 -0.02155 -0.02155 2.60821 R4 4.63110 -0.03323 0.00000 -0.18278 -0.18278 4.44831 R5 2.07286 -0.00106 0.00000 -0.00212 -0.00212 2.07074 R6 2.08686 -0.00263 0.00000 -0.00163 -0.00163 2.08523 R7 2.08318 -0.00046 0.00000 0.00151 0.00151 2.08469 R8 2.64701 -0.02785 0.00000 -0.07764 -0.07764 2.56937 R9 2.62945 -0.00381 0.00000 -0.01777 -0.01777 2.61168 R10 2.08806 -0.00039 0.00000 0.00180 0.00180 2.08986 R11 2.61660 0.00346 0.00000 -0.00255 -0.00255 2.61405 R12 2.08086 -0.00179 0.00000 -0.00340 -0.00340 2.07746 R13 2.07575 -0.00089 0.00000 0.00139 0.00139 2.07714 R14 2.09307 0.00005 0.00000 -0.00376 -0.00376 2.08930 R15 2.10783 0.01214 0.00000 0.01843 0.01843 2.12626 A1 1.98886 0.00059 0.00000 -0.02477 -0.02484 1.96402 A2 2.04441 -0.00871 0.00000 -0.02466 -0.02480 2.01960 A3 1.08179 0.02199 0.00000 0.00983 0.00956 1.09135 A4 2.15075 0.01141 0.00000 0.05993 0.05993 2.21068 A5 1.88673 0.02748 0.00000 -0.02246 -0.02218 1.86455 A6 2.03218 -0.05230 0.00000 -0.03402 -0.03391 1.99827 A7 2.13899 -0.00284 0.00000 -0.00422 -0.00432 2.13466 A8 2.06753 0.00262 0.00000 -0.00601 -0.00612 2.06141 A9 1.99865 0.00109 0.00000 0.02162 0.02150 2.02015 A10 2.05800 0.01346 0.00000 0.00093 0.00091 2.05891 A11 2.08487 0.02056 0.00000 -0.00724 -0.00726 2.07761 A12 2.12660 -0.03646 0.00000 0.00448 0.00446 2.13106 A13 2.03300 0.01598 0.00000 0.03536 0.03491 2.06791 A14 2.14054 -0.02894 0.00000 0.01092 0.01033 2.15087 A15 2.06795 0.00953 0.00000 -0.02929 -0.03003 2.03792 A16 2.10297 0.00174 0.00000 0.05314 0.05197 2.15494 A17 2.09482 0.00040 0.00000 -0.01352 -0.01469 2.08013 A18 2.01613 -0.00062 0.00000 -0.00925 -0.01048 2.00565 A19 2.04627 0.00989 0.00000 0.07649 0.06722 2.11350 A20 2.13056 0.02032 0.00000 0.12247 0.11227 2.24283 A21 1.90903 -0.02396 0.00000 -0.05355 -0.06529 1.84374 A22 0.94260 -0.00698 0.00000 0.09940 0.09940 1.04200 D1 0.51366 -0.00290 0.00000 0.10156 0.10144 0.61510 D2 -3.06501 -0.00028 0.00000 0.13706 0.13697 -2.92804 D3 -2.13538 -0.01033 0.00000 0.08548 0.08531 -2.05007 D4 0.56914 -0.00772 0.00000 0.12098 0.12084 0.68998 D5 1.74319 0.00073 0.00000 0.09210 0.09235 1.83554 D6 -1.83548 0.00335 0.00000 0.12760 0.12788 -1.70760 D7 -2.84753 0.00983 0.00000 -0.01240 -0.01239 -2.85992 D8 -0.96165 0.00180 0.00000 -0.02892 -0.02915 -0.99081 D9 1.54710 -0.00825 0.00000 -0.00010 0.00012 1.54722 D10 -0.11374 0.01651 0.00000 0.18136 0.18195 0.06821 D11 -2.94405 0.02675 0.00000 0.12470 0.12413 -2.81992 D12 2.84960 0.00313 0.00000 0.16877 0.16933 3.01893 D13 0.01929 0.01337 0.00000 0.11210 0.11151 0.13080 D14 0.14195 0.01825 0.00000 -0.04352 -0.03995 0.10200 D15 -2.29690 0.01783 0.00000 -0.24860 -0.25215 -2.54906 D16 -2.81872 0.03266 0.00000 -0.03157 -0.02802 -2.84675 D17 1.02561 0.03224 0.00000 -0.23665 -0.24023 0.78539 D18 -0.66701 -0.00123 0.00000 0.07252 0.07215 -0.59486 D19 2.88321 -0.00536 0.00000 -0.01080 -0.01148 2.87172 D20 2.79178 0.00830 0.00000 0.00370 0.00438 2.79616 D21 0.05881 0.00417 0.00000 -0.07962 -0.07925 -0.02044 D22 -2.01975 0.06690 0.00000 0.16846 0.16447 -1.85528 D23 1.77681 0.05614 0.00000 -0.06223 -0.05824 1.71856 Item Value Threshold Converged? Maximum Force 0.066902 0.000450 NO RMS Force 0.019408 0.000300 NO Maximum Displacement 0.499883 0.001800 NO RMS Displacement 0.109239 0.001200 NO Predicted change in Energy=-1.498066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529191 1.635480 1.472185 2 1 0 1.308274 2.149207 0.875181 3 1 0 -0.016781 2.320950 2.127664 4 6 0 0.721292 0.283165 1.670469 5 1 0 1.717594 -0.153826 1.801509 6 1 0 -0.118184 -0.307295 2.075753 7 6 0 -1.582099 0.805253 0.049375 8 1 0 -2.631253 0.868536 0.384422 9 6 0 -1.026728 -0.429269 -0.077794 10 1 0 -1.665511 -1.315306 0.095179 11 6 0 0.338836 -0.645228 -0.123724 12 1 0 1.048190 0.055317 -0.586981 13 1 0 0.726049 -1.662417 0.029845 14 6 0 -0.825643 1.960426 -0.008858 15 1 0 -1.223157 2.922628 0.363333 16 1 0 -0.013799 2.230034 -0.739767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107836 0.000000 3 H 1.094353 1.831388 0.000000 4 C 1.380208 2.111668 2.215028 0.000000 5 H 2.173102 2.515867 3.039564 1.095788 0.000000 6 H 2.134892 3.083920 2.630713 1.103458 1.862484 7 C 2.677912 3.292784 3.011120 2.864634 3.857172 8 H 3.429262 4.171431 3.461772 3.638150 4.686772 9 C 3.014383 3.606790 3.667116 2.572850 3.337507 10 H 3.926831 4.631917 4.480142 3.276199 3.963079 11 C 2.790123 3.121937 3.740779 2.056043 2.418465 12 H 2.646968 2.567087 3.692771 2.292347 2.489323 13 H 3.604889 3.947412 4.562878 2.544987 2.529388 14 C 2.033385 2.317492 2.312783 2.833082 3.770351 15 H 2.440702 2.695981 2.220411 3.529341 4.492320 16 H 2.353946 2.088652 2.868874 3.184320 3.890834 6 7 8 9 10 6 H 0.000000 7 C 2.736242 0.000000 8 H 3.249415 1.103171 0.000000 9 C 2.340533 1.359652 2.114815 0.000000 10 H 2.707948 2.122693 2.405304 1.105905 0.000000 11 C 2.271732 2.413265 3.372109 1.383297 2.124695 12 H 2.929517 2.808161 3.891433 2.190748 3.115786 13 H 2.595155 3.378953 4.219351 2.145802 2.417501 14 C 3.160485 1.382042 2.146420 2.399130 3.383285 15 H 3.819130 2.170411 2.490476 3.386501 4.269387 16 H 3.791582 2.261042 3.157300 2.921664 3.999340 11 12 13 14 15 11 C 0.000000 12 H 1.099343 0.000000 13 H 1.099177 1.853338 0.000000 14 C 2.856333 2.734029 3.941350 0.000000 15 H 3.925130 3.779363 4.993321 1.105611 0.000000 16 H 2.961586 2.424986 4.036193 1.125170 1.777375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545565 0.365525 0.102002 2 1 0 -1.964864 0.437710 -0.920875 3 1 0 -2.199966 -0.184054 0.785619 4 6 0 -0.628179 1.338638 0.443216 5 1 0 -0.710243 2.371610 0.086866 6 1 0 -0.034766 1.194361 1.362273 7 6 0 0.572931 -1.258795 0.313584 8 1 0 0.754177 -1.950890 1.153311 9 6 0 1.414400 -0.201048 0.166092 10 1 0 2.279190 -0.115708 0.850110 11 6 0 1.101660 0.917548 -0.585207 12 1 0 0.495786 0.882241 -1.501845 13 1 0 1.699474 1.831430 -0.460193 14 6 0 -0.604954 -1.365505 -0.401426 15 1 0 -1.402527 -2.063640 -0.087006 16 1 0 -0.778022 -1.181239 -1.497830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4132983 4.1077785 2.5613866 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 143.4337165558 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990988 -0.005998 -0.021391 0.132093 Ang= -15.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.127168161617 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006454828 0.036172034 -0.034732065 2 1 0.008121063 0.002708927 0.009455943 3 1 -0.003521865 -0.005719925 0.007476075 4 6 -0.013088334 -0.041314390 -0.009768063 5 1 0.002225716 0.000814621 -0.002710460 6 1 0.004356471 0.002170640 0.019014159 7 6 -0.018628024 0.005350432 -0.004338840 8 1 -0.001873465 0.002013253 -0.002139054 9 6 -0.015632051 -0.024894855 -0.003617464 10 1 -0.001692623 -0.000130982 -0.002271481 11 6 0.032020702 0.011580734 0.019588443 12 1 -0.002392313 -0.001402234 -0.009518938 13 1 0.000297095 -0.000795687 -0.002554929 14 6 0.037794972 0.033585562 0.014932448 15 1 -0.009323049 -0.002820871 -0.000917662 16 1 -0.012209465 -0.017317257 0.002101886 ------------------------------------------------------------------- Cartesian Forces: Max 0.041314390 RMS 0.015452185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037587897 RMS 0.012557746 Search for a saddle point. Step number 14 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16942 -0.00396 0.00256 0.01646 0.02449 Eigenvalues --- 0.02742 0.03027 0.03487 0.03677 0.04058 Eigenvalues --- 0.04802 0.06471 0.07241 0.09557 0.10027 Eigenvalues --- 0.10529 0.10949 0.11765 0.13128 0.13579 Eigenvalues --- 0.14134 0.15861 0.16991 0.22209 0.26394 Eigenvalues --- 0.31769 0.32363 0.33498 0.34115 0.34512 Eigenvalues --- 0.39060 0.39642 0.40988 0.41320 0.41770 Eigenvalues --- 0.43198 0.58071 0.69990 0.80219 1.00672 Eigenvalues --- 1.04532 1.77024 Eigenvectors required to have negative eigenvalues: A22 D18 D17 D20 D11 1 0.52355 0.40863 -0.27933 0.27439 -0.26539 D3 D15 D5 D13 D16 1 -0.25637 -0.15881 -0.15031 -0.14355 -0.13577 RFO step: Lambda0=7.196309533D-03 Lambda=-2.39761333D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.08543966 RMS(Int)= 0.00578050 Iteration 2 RMS(Cart)= 0.01797705 RMS(Int)= 0.00027240 Iteration 3 RMS(Cart)= 0.00009523 RMS(Int)= 0.00026631 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09351 0.00187 0.00000 -0.00069 -0.00069 2.09281 R2 2.06803 0.00265 0.00000 0.00176 0.00176 2.06978 R3 2.60821 0.03759 0.00000 0.02075 0.02075 2.62896 R4 4.44831 -0.01121 0.00000 -0.20696 -0.20696 4.24135 R5 2.07074 0.00137 0.00000 0.00417 0.00417 2.07491 R6 2.08523 0.00251 0.00000 0.00253 0.00253 2.08776 R7 2.08469 0.00125 0.00000 -0.00063 -0.00063 2.08406 R8 2.56937 0.01920 0.00000 0.03680 0.03680 2.60617 R9 2.61168 0.01104 0.00000 0.01030 0.01030 2.62199 R10 2.08986 0.00073 0.00000 -0.00477 -0.00477 2.08508 R11 2.61405 0.02783 0.00000 0.02302 0.02302 2.63707 R12 2.07746 0.00157 0.00000 0.00170 0.00170 2.07916 R13 2.07714 0.00048 0.00000 0.00086 0.00086 2.07800 R14 2.08930 0.00059 0.00000 -0.00749 -0.00749 2.08181 R15 2.12626 -0.01428 0.00000 -0.03469 -0.03469 2.09158 A1 1.96402 0.00280 0.00000 0.00677 0.00659 1.97061 A2 2.01960 0.00577 0.00000 0.00836 0.00829 2.02789 A3 1.09135 0.00436 0.00000 0.00010 0.00019 1.09154 A4 2.21068 -0.01173 0.00000 -0.02589 -0.02597 2.18470 A5 1.86455 0.01166 0.00000 0.04368 0.04378 1.90833 A6 1.99827 -0.00275 0.00000 -0.01270 -0.01262 1.98565 A7 2.13466 -0.00387 0.00000 -0.02228 -0.02298 2.11168 A8 2.06141 0.00015 0.00000 -0.00143 -0.00214 2.05927 A9 2.02015 0.00009 0.00000 0.00053 -0.00025 2.01990 A10 2.05891 0.01564 0.00000 -0.00204 -0.00227 2.05664 A11 2.07761 0.01335 0.00000 -0.00414 -0.00437 2.07324 A12 2.13106 -0.03009 0.00000 -0.00032 -0.00055 2.13051 A13 2.06791 0.01062 0.00000 0.02493 0.02458 2.09249 A14 2.15087 -0.02508 0.00000 -0.03130 -0.03167 2.11921 A15 2.03792 0.01357 0.00000 0.01763 0.01725 2.05517 A16 2.15494 -0.00568 0.00000 -0.00458 -0.00512 2.14982 A17 2.08013 0.00167 0.00000 -0.00587 -0.00642 2.07371 A18 2.00565 0.00108 0.00000 -0.00639 -0.00697 1.99867 A19 2.11350 0.00724 0.00000 -0.02415 -0.02444 2.08905 A20 2.24283 -0.02746 0.00000 -0.04729 -0.04745 2.19538 A21 1.84374 0.01697 0.00000 0.09144 0.09135 1.93509 A22 1.04200 -0.02058 0.00000 0.15900 0.15900 1.20100 D1 0.61510 -0.00575 0.00000 0.01224 0.01221 0.62730 D2 -2.92804 -0.01612 0.00000 -0.05387 -0.05371 -2.98175 D3 -2.05007 0.00091 0.00000 0.03653 0.03637 -2.01370 D4 0.68998 -0.00945 0.00000 -0.02959 -0.02954 0.66044 D5 1.83554 0.00010 0.00000 0.01054 0.01043 1.84597 D6 -1.70760 -0.01026 0.00000 -0.05557 -0.05548 -1.76308 D7 -2.85992 -0.00325 0.00000 0.04268 0.04262 -2.81730 D8 -0.99081 -0.00464 0.00000 0.03071 0.03072 -0.96009 D9 1.54722 -0.01248 0.00000 0.02777 0.02782 1.57505 D10 0.06821 0.00188 0.00000 0.06506 0.06513 0.13334 D11 -2.81992 0.00387 0.00000 0.00924 0.00917 -2.81075 D12 3.01893 -0.00311 0.00000 0.02526 0.02533 3.04426 D13 0.13080 -0.00111 0.00000 -0.03057 -0.03064 0.10016 D14 0.10200 0.00220 0.00000 -0.13320 -0.13341 -0.03141 D15 -2.54906 0.00609 0.00000 -0.21309 -0.21283 -2.76189 D16 -2.84675 0.00706 0.00000 -0.09321 -0.09347 -2.94021 D17 0.78539 0.01095 0.00000 -0.17310 -0.17289 0.61249 D18 -0.59486 -0.00926 0.00000 -0.06005 -0.06000 -0.65485 D19 2.87172 0.00141 0.00000 0.00375 0.00362 2.87534 D20 2.79616 -0.00703 0.00000 -0.11612 -0.11599 2.68017 D21 -0.02044 0.00364 0.00000 -0.05233 -0.05238 -0.07282 D22 -1.85528 0.02264 0.00000 0.11965 0.12021 -1.73507 D23 1.71856 0.02618 0.00000 0.06917 0.06862 1.78718 Item Value Threshold Converged? Maximum Force 0.037588 0.000450 NO RMS Force 0.012558 0.000300 NO Maximum Displacement 0.214556 0.001800 NO RMS Displacement 0.078620 0.001200 NO Predicted change in Energy=-8.369823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576044 1.627350 1.481521 2 1 0 1.352942 2.112732 0.859171 3 1 0 0.077056 2.325701 2.161935 4 6 0 0.733092 0.263479 1.706454 5 1 0 1.730543 -0.177119 1.835122 6 1 0 -0.097888 -0.281418 2.189292 7 6 0 -1.624420 0.812081 0.020233 8 1 0 -2.670444 0.869389 0.364899 9 6 0 -1.050937 -0.437106 -0.092189 10 1 0 -1.671154 -1.340508 0.036809 11 6 0 0.334289 -0.600525 -0.134691 12 1 0 1.007087 0.096850 -0.655794 13 1 0 0.755011 -1.603000 0.030304 14 6 0 -0.869590 1.975578 -0.020374 15 1 0 -1.330991 2.935523 0.261119 16 1 0 0.035632 2.138649 -0.636021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107468 0.000000 3 H 1.095283 1.835874 0.000000 4 C 1.391188 2.126462 2.211471 0.000000 5 H 2.171178 2.517634 3.017438 1.097994 0.000000 6 H 2.144416 3.099368 2.613125 1.104795 1.865335 7 C 2.764429 3.355621 3.126172 2.949944 3.940573 8 H 3.515826 4.240029 3.591510 3.708228 4.756619 9 C 3.063595 3.631170 3.739859 2.628440 3.393929 10 H 3.993153 4.663293 4.584047 3.337797 4.019819 11 C 2.762973 3.063850 3.728734 2.072526 2.451318 12 H 2.663897 2.545292 3.711109 2.383916 2.608277 13 H 3.545875 3.853726 4.520859 2.508726 2.498433 14 C 2.113482 2.394172 2.404412 2.912354 3.851968 15 H 2.614857 2.870217 2.442864 3.672772 4.641014 16 H 2.244428 1.992881 2.804508 3.080569 3.787090 6 7 8 9 10 6 H 0.000000 7 C 2.868947 0.000000 8 H 3.357203 1.102835 0.000000 9 C 2.477438 1.379127 2.130414 0.000000 10 H 2.868801 2.153160 2.447420 1.103378 0.000000 11 C 2.385268 2.419917 3.382109 1.395480 2.144478 12 H 3.075479 2.809519 3.893953 2.199596 3.117478 13 H 2.671188 3.390341 4.237736 2.153082 2.440332 14 C 3.251488 1.387495 2.148294 2.420555 3.412066 15 H 3.948051 2.157111 2.464511 3.402628 4.295400 16 H 3.722492 2.224011 3.152097 2.847964 3.933237 11 12 13 14 15 11 C 0.000000 12 H 1.100244 0.000000 13 H 1.099631 1.850342 0.000000 14 C 2.845821 2.730438 3.930409 0.000000 15 H 3.928544 3.790172 5.000287 1.101646 0.000000 16 H 2.800643 2.261207 3.868002 1.106816 1.818661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439865 -0.734030 0.077776 2 1 0 -1.771487 -0.934828 -0.959622 3 1 0 -1.617121 -1.578057 0.752938 4 6 0 -1.395805 0.602780 0.460402 5 1 0 -2.143819 1.319768 0.097093 6 1 0 -0.925854 0.849504 1.429342 7 6 0 1.308881 -0.566387 0.319355 8 1 0 1.894812 -0.952567 1.170116 9 6 0 1.209416 0.801441 0.173949 10 1 0 1.808027 1.467858 0.818152 11 6 0 0.204612 1.379285 -0.603116 12 1 0 -0.154165 0.940950 -1.546343 13 1 0 0.002220 2.454566 -0.493598 14 6 0 0.496512 -1.443133 -0.385284 15 1 0 0.471941 -2.508494 -0.105951 16 1 0 0.132942 -1.298430 -1.420619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4037962 3.9205216 2.4958294 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 142.5625740685 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.934248 0.003371 0.001743 -0.356603 Ang= 41.79 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) = 0.123760398462 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000669778 0.016295009 -0.016234479 2 1 0.005491536 0.001403703 0.008166623 3 1 -0.006813587 -0.005094638 0.001220095 4 6 -0.015118020 -0.015095322 -0.012457533 5 1 -0.000027204 -0.000923979 -0.006548797 6 1 0.005000809 0.001764253 0.009382222 7 6 -0.002305723 0.000655858 0.001693097 8 1 -0.001912634 0.001213400 -0.004247787 9 6 0.001076449 -0.006418400 -0.002306100 10 1 -0.001154467 0.001596863 0.000294533 11 6 0.011200138 0.005851452 0.019981085 12 1 -0.002857710 0.000120491 -0.002264752 13 1 -0.000232162 -0.001329304 -0.003527789 14 6 0.018896137 0.008841180 0.013169687 15 1 -0.001658536 -0.001969354 0.001880341 16 1 -0.008915247 -0.006911213 -0.008200444 ------------------------------------------------------------------- Cartesian Forces: Max 0.019981085 RMS 0.007848816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035382258 RMS 0.011491960 Search for a saddle point. Step number 15 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15772 -0.00905 0.01196 0.01706 0.02453 Eigenvalues --- 0.02950 0.03077 0.03516 0.03874 0.04231 Eigenvalues --- 0.04848 0.06360 0.07273 0.09573 0.10035 Eigenvalues --- 0.10575 0.11073 0.11760 0.13121 0.13612 Eigenvalues --- 0.14184 0.16397 0.17068 0.22339 0.26560 Eigenvalues --- 0.31773 0.32368 0.34026 0.34175 0.35010 Eigenvalues --- 0.39066 0.39652 0.41058 0.41357 0.41813 Eigenvalues --- 0.43261 0.58172 0.70569 0.80251 1.01451 Eigenvalues --- 1.04559 1.78729 Eigenvectors required to have negative eigenvalues: D18 A22 D20 D3 D11 1 0.45245 0.44446 0.34090 -0.28516 -0.28304 D17 D5 D10 A5 D19 1 -0.19376 -0.16267 -0.15785 -0.14860 0.13710 RFO step: Lambda0=9.902142393D-03 Lambda=-2.26881314D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12391378 RMS(Int)= 0.03454597 Iteration 2 RMS(Cart)= 0.06438010 RMS(Int)= 0.00292964 Iteration 3 RMS(Cart)= 0.00256766 RMS(Int)= 0.00188458 Iteration 4 RMS(Cart)= 0.00000828 RMS(Int)= 0.00188458 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00188458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09281 -0.00012 0.00000 -0.00807 -0.00807 2.08474 R2 2.06978 0.00061 0.00000 -0.00375 -0.00375 2.06604 R3 2.62896 0.01127 0.00000 -0.00601 -0.00601 2.62296 R4 4.24135 -0.01809 0.00000 -0.02897 -0.02897 4.21239 R5 2.07491 -0.00042 0.00000 0.00011 0.00011 2.07502 R6 2.08776 -0.00053 0.00000 -0.00386 -0.00386 2.08390 R7 2.08406 0.00055 0.00000 0.00053 0.00053 2.08459 R8 2.60617 0.00251 0.00000 0.03924 0.03924 2.64541 R9 2.62199 -0.00321 0.00000 -0.01558 -0.01558 2.60641 R10 2.08508 -0.00062 0.00000 -0.00414 -0.00414 2.08094 R11 2.63707 0.00707 0.00000 -0.01987 -0.01987 2.61721 R12 2.07916 -0.00060 0.00000 -0.00169 -0.00169 2.07747 R13 2.07800 0.00059 0.00000 0.00135 0.00135 2.07935 R14 2.08181 -0.00054 0.00000 -0.00674 -0.00674 2.07507 R15 2.09158 -0.00476 0.00000 -0.01757 -0.01757 2.07401 A1 1.97061 0.00120 0.00000 0.03107 0.02769 1.99830 A2 2.02789 -0.00051 0.00000 0.00548 0.00997 2.03786 A3 1.09154 0.01108 0.00000 0.09048 0.09376 1.18529 A4 2.18470 0.00150 0.00000 -0.01789 -0.01966 2.16504 A5 1.90833 0.01699 0.00000 0.09394 0.08910 1.99743 A6 1.98565 -0.02725 0.00000 -0.16120 -0.16452 1.82114 A7 2.11168 -0.00066 0.00000 -0.00451 -0.00455 2.10713 A8 2.05927 0.00061 0.00000 0.00884 0.00881 2.06808 A9 2.01990 -0.00090 0.00000 -0.01181 -0.01185 2.00805 A10 2.05664 0.00770 0.00000 -0.02633 -0.02699 2.02965 A11 2.07324 0.01124 0.00000 0.02774 0.02725 2.10049 A12 2.13051 -0.02044 0.00000 0.01097 0.01040 2.14091 A13 2.09249 0.00426 0.00000 -0.04018 -0.04025 2.05224 A14 2.11921 -0.01207 0.00000 0.01046 0.01043 2.12963 A15 2.05517 0.00664 0.00000 0.03221 0.03221 2.08738 A16 2.14982 -0.00457 0.00000 -0.02811 -0.02853 2.12129 A17 2.07371 0.00093 0.00000 0.01020 0.00978 2.08349 A18 1.99867 0.00164 0.00000 0.00064 0.00018 1.99885 A19 2.08905 0.00825 0.00000 -0.00217 -0.00266 2.08640 A20 2.19538 -0.01031 0.00000 -0.04252 -0.04291 2.15247 A21 1.93509 0.00175 0.00000 0.06532 0.06499 2.00008 A22 1.20100 -0.03538 0.00000 -0.04114 -0.04114 1.15985 D1 0.62730 -0.00314 0.00000 -0.25401 -0.25227 0.37503 D2 -2.98175 -0.00560 0.00000 -0.27478 -0.27303 3.02840 D3 -2.01370 -0.00854 0.00000 -0.30690 -0.30447 -2.31816 D4 0.66044 -0.01101 0.00000 -0.32768 -0.32523 0.33521 D5 1.84597 -0.00040 0.00000 -0.20666 -0.21085 1.63512 D6 -1.76308 -0.00286 0.00000 -0.22743 -0.23162 -1.99470 D7 -2.81730 0.00291 0.00000 0.32132 0.31453 -2.50277 D8 -0.96009 -0.00080 0.00000 0.33503 0.34019 -0.61990 D9 1.57505 -0.01067 0.00000 0.22383 0.22546 1.80051 D10 0.13334 0.00609 0.00000 -0.02968 -0.02939 0.10395 D11 -2.81075 0.01232 0.00000 -0.04808 -0.04746 -2.85821 D12 3.04426 0.00028 0.00000 0.03546 0.03484 3.07910 D13 0.10016 0.00650 0.00000 0.01706 0.01677 0.11693 D14 -0.03141 0.01236 0.00000 -0.00836 -0.00807 -0.03948 D15 -2.76189 0.01264 0.00000 -0.08738 -0.08672 -2.84861 D16 -2.94021 0.01873 0.00000 -0.06720 -0.06786 -3.00808 D17 0.61249 0.01901 0.00000 -0.14622 -0.14652 0.46598 D18 -0.65485 -0.00522 0.00000 0.03687 0.03712 -0.61774 D19 2.87534 0.00049 0.00000 0.08920 0.08928 2.96462 D20 2.68017 0.00108 0.00000 0.02671 0.02663 2.70680 D21 -0.07282 0.00679 0.00000 0.07903 0.07879 0.00597 D22 -1.73507 0.03426 0.00000 0.05215 0.05265 -1.68243 D23 1.78718 0.03290 0.00000 -0.00992 -0.01042 1.77676 Item Value Threshold Converged? Maximum Force 0.035382 0.000450 NO RMS Force 0.011492 0.000300 NO Maximum Displacement 0.561298 0.001800 NO RMS Displacement 0.163746 0.001200 NO Predicted change in Energy=-1.466267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476357 1.667223 1.534533 2 1 0 1.262948 2.300408 1.090241 3 1 0 -0.219970 2.200505 2.187254 4 6 0 0.747624 0.309442 1.631579 5 1 0 1.782178 -0.058340 1.619151 6 1 0 0.029927 -0.333371 2.168015 7 6 0 -1.562597 0.852635 0.072082 8 1 0 -2.604146 0.932495 0.426570 9 6 0 -1.041136 -0.442206 -0.033555 10 1 0 -1.727825 -1.284530 0.144114 11 6 0 0.319104 -0.679517 -0.141090 12 1 0 0.979755 0.002254 -0.695432 13 1 0 0.695922 -1.709569 -0.053019 14 6 0 -0.782112 1.982366 -0.057876 15 1 0 -1.215693 2.967780 0.158337 16 1 0 0.145935 2.010082 -0.643115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103197 0.000000 3 H 1.093301 1.847285 0.000000 4 C 1.388010 2.126629 2.195709 0.000000 5 H 2.165616 2.472456 3.071436 1.098052 0.000000 6 H 2.145454 3.101407 2.546242 1.102751 1.856684 7 C 2.638115 3.334126 2.844883 2.839756 3.796158 8 H 3.355131 4.155244 3.223686 3.615883 4.652294 9 C 3.035025 3.754152 3.548272 2.556817 3.293918 10 H 3.937579 4.763576 4.312021 3.298659 3.999925 11 C 2.887842 3.359609 3.742502 2.074614 2.371686 12 H 2.828122 2.924096 3.818577 2.358650 2.450480 13 H 3.737813 4.208144 4.598517 2.630009 2.588950 14 C 2.053978 2.366768 2.324693 2.827194 3.681370 15 H 2.539370 2.730841 2.386772 3.618262 4.503178 16 H 2.229099 2.082434 2.860269 2.903178 3.474696 6 7 8 9 10 6 H 0.000000 7 C 2.887157 0.000000 8 H 3.401968 1.103115 0.000000 9 C 2.450700 1.399890 2.131787 0.000000 10 H 2.844393 2.144752 2.400608 1.101189 0.000000 11 C 2.352744 2.435925 3.386179 1.384967 2.153439 12 H 3.035481 2.788509 3.868925 2.172471 3.113140 13 H 2.696379 3.417813 4.254522 2.150339 2.468617 14 C 3.313100 1.379253 2.157944 2.438490 3.407019 15 H 4.060538 2.145139 2.478332 3.419839 4.283062 16 H 3.661650 2.184095 3.141395 2.791849 3.871069 11 12 13 14 15 11 C 0.000000 12 H 1.099349 0.000000 13 H 1.100343 1.850296 0.000000 14 C 2.881878 2.726077 3.976806 0.000000 15 H 3.968379 3.787250 5.057325 1.098081 0.000000 16 H 2.741525 2.174711 3.806113 1.097517 1.847577 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464892 0.667938 0.152204 2 1 0 -2.012044 0.860153 -0.786264 3 1 0 -2.065962 0.208281 0.941341 4 6 0 -0.334331 1.438614 0.385579 5 1 0 -0.198653 2.403453 -0.120776 6 1 0 0.172016 1.347883 1.360997 7 6 0 0.235451 -1.342505 0.315308 8 1 0 0.225862 -2.047912 1.163348 9 6 0 1.340568 -0.487174 0.232733 10 1 0 2.161088 -0.643476 0.950322 11 6 0 1.333281 0.647377 -0.561543 12 1 0 0.809948 0.669367 -1.528087 13 1 0 2.152234 1.376404 -0.468861 14 6 0 -0.880380 -1.196156 -0.482088 15 1 0 -1.767591 -1.814158 -0.290486 16 1 0 -0.855076 -0.728564 -1.474692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3628173 4.0571395 2.5450429 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 143.0775079687 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.889531 -0.008981 0.007609 0.456724 Ang= -54.37 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) = 0.118405317823 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002480508 0.009304756 -0.013306616 2 1 0.003544542 0.002920959 0.006229910 3 1 -0.002859544 -0.003147776 0.004668214 4 6 -0.002122623 -0.016460123 0.003087238 5 1 0.001356864 0.000586654 -0.002344224 6 1 0.003504605 0.001273995 0.007465224 7 6 -0.006046210 -0.020775447 -0.006687641 8 1 -0.000558853 0.002854579 -0.003081190 9 6 -0.013286698 0.010554689 -0.002728266 10 1 0.000368896 -0.001075171 0.000964163 11 6 0.005179973 0.008436946 0.004629541 12 1 0.000303816 0.000389931 -0.002118704 13 1 0.000649360 0.001540048 0.002378494 14 6 0.011813819 0.003351436 0.013519180 15 1 -0.000718867 0.001345317 -0.000721143 16 1 -0.003609585 -0.001100792 -0.011954181 ------------------------------------------------------------------- Cartesian Forces: Max 0.020775447 RMS 0.006749253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027604223 RMS 0.007985792 Search for a saddle point. Step number 16 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15837 0.00118 0.01206 0.01680 0.02458 Eigenvalues --- 0.02982 0.03096 0.03514 0.03949 0.04245 Eigenvalues --- 0.04856 0.06376 0.07518 0.09581 0.10130 Eigenvalues --- 0.10654 0.11194 0.11855 0.13146 0.13622 Eigenvalues --- 0.14240 0.16663 0.17174 0.22561 0.26559 Eigenvalues --- 0.31784 0.32370 0.34061 0.34228 0.35186 Eigenvalues --- 0.39083 0.39691 0.41108 0.41381 0.41856 Eigenvalues --- 0.43295 0.58330 0.71062 0.80555 1.02496 Eigenvalues --- 1.04636 1.79550 Eigenvectors required to have negative eigenvalues: A22 D18 D20 D3 D11 1 0.45514 0.44991 0.33826 -0.28897 -0.28070 D17 D5 D10 A5 D13 1 -0.18276 -0.16380 -0.16132 -0.14775 -0.13993 RFO step: Lambda0=2.081557926D-05 Lambda=-1.81425461D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.13981491 RMS(Int)= 0.01432356 Iteration 2 RMS(Cart)= 0.02103957 RMS(Int)= 0.00079785 Iteration 3 RMS(Cart)= 0.00027072 RMS(Int)= 0.00076849 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00076849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08474 0.00169 0.00000 -0.00236 -0.00236 2.08238 R2 2.06604 0.00307 0.00000 0.02064 0.02064 2.08668 R3 2.62296 0.01539 0.00000 0.02861 0.02861 2.65157 R4 4.21239 0.00739 0.00000 0.20686 0.20686 4.41925 R5 2.07502 0.00111 0.00000 0.00583 0.00583 2.08085 R6 2.08390 0.00061 0.00000 -0.00302 -0.00302 2.08087 R7 2.08459 -0.00026 0.00000 -0.00031 -0.00031 2.08428 R8 2.64541 -0.02112 0.00000 -0.07738 -0.07738 2.56803 R9 2.60641 0.00537 0.00000 0.02801 0.02801 2.63442 R10 2.08094 0.00075 0.00000 0.00512 0.00512 2.08606 R11 2.61721 0.00387 0.00000 0.01992 0.01992 2.63713 R12 2.07747 0.00149 0.00000 0.00126 0.00126 2.07873 R13 2.07935 -0.00103 0.00000 0.00068 0.00068 2.08003 R14 2.07507 0.00135 0.00000 0.00589 0.00589 2.08096 R15 2.07401 0.00505 0.00000 -0.00384 -0.00384 2.07016 A1 1.99830 0.00163 0.00000 0.02022 0.01900 2.01730 A2 2.03786 0.00164 0.00000 0.05239 0.05196 2.08982 A3 1.18529 -0.00077 0.00000 0.05240 0.05124 1.23654 A4 2.16504 -0.00697 0.00000 -0.09652 -0.09674 2.06830 A5 1.99743 -0.00002 0.00000 0.04421 0.04353 2.04096 A6 1.82114 0.01026 0.00000 0.00996 0.00927 1.83040 A7 2.10713 -0.00202 0.00000 -0.01854 -0.01854 2.08860 A8 2.06808 -0.00029 0.00000 0.00923 0.00924 2.07732 A9 2.00805 0.00054 0.00000 0.00919 0.00920 2.01725 A10 2.02965 0.01250 0.00000 0.07141 0.07029 2.09994 A11 2.10049 0.00817 0.00000 -0.04573 -0.04619 2.05431 A12 2.14091 -0.02135 0.00000 -0.03604 -0.03680 2.10410 A13 2.05224 0.01151 0.00000 0.03303 0.03250 2.08474 A14 2.12963 -0.02221 0.00000 -0.01217 -0.01257 2.11706 A15 2.08738 0.00976 0.00000 -0.02895 -0.02924 2.05814 A16 2.12129 -0.00104 0.00000 0.02448 0.02423 2.14552 A17 2.08349 0.00155 0.00000 -0.01140 -0.01165 2.07185 A18 1.99885 -0.00011 0.00000 -0.03144 -0.03171 1.96714 A19 2.08640 0.00282 0.00000 0.02846 0.02664 2.11304 A20 2.15247 -0.00621 0.00000 -0.02477 -0.02623 2.12624 A21 2.00008 0.00058 0.00000 -0.03222 -0.03357 1.96651 A22 1.15985 0.02760 0.00000 -0.02765 -0.02765 1.13220 D1 0.37503 -0.00555 0.00000 -0.26475 -0.26504 0.10999 D2 3.02840 -0.00944 0.00000 -0.26232 -0.26261 2.76579 D3 -2.31816 0.00344 0.00000 -0.21085 -0.21043 -2.52860 D4 0.33521 -0.00045 0.00000 -0.20842 -0.20801 0.12720 D5 1.63512 -0.00166 0.00000 -0.19575 -0.19587 1.43925 D6 -1.99470 -0.00555 0.00000 -0.19332 -0.19344 -2.18814 D7 -2.50277 0.00190 0.00000 0.13217 0.13144 -2.37133 D8 -0.61990 0.00349 0.00000 0.16089 0.16232 -0.45758 D9 1.80051 0.00361 0.00000 0.07329 0.07260 1.87311 D10 0.10395 0.00068 0.00000 -0.07806 -0.07733 0.02662 D11 -2.85821 0.00548 0.00000 -0.02362 -0.02203 -2.88024 D12 3.07910 -0.00293 0.00000 -0.15230 -0.15389 2.92520 D13 0.11693 0.00188 0.00000 -0.09786 -0.09859 0.01835 D14 -0.03948 0.00007 0.00000 0.06166 0.06258 0.02310 D15 -2.84861 0.01014 0.00000 0.17128 0.17291 -2.67569 D16 -3.00808 0.00358 0.00000 0.12803 0.12640 -2.88167 D17 0.46598 0.01364 0.00000 0.23765 0.23674 0.70271 D18 -0.61774 -0.00373 0.00000 -0.12402 -0.12349 -0.74123 D19 2.96462 -0.00478 0.00000 -0.06788 -0.06745 2.89717 D20 2.70680 0.00108 0.00000 -0.07472 -0.07515 2.63165 D21 0.00597 0.00003 0.00000 -0.01858 -0.01911 -0.01314 D22 -1.68243 -0.00298 0.00000 -0.11841 -0.11704 -1.79947 D23 1.77676 0.00616 0.00000 -0.02420 -0.02558 1.75118 Item Value Threshold Converged? Maximum Force 0.027604 0.000450 NO RMS Force 0.007986 0.000300 NO Maximum Displacement 0.496490 0.001800 NO RMS Displacement 0.153566 0.001200 NO Predicted change in Energy=-1.471829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489928 1.621663 1.563728 2 1 0 1.218125 2.360522 1.192096 3 1 0 -0.265737 2.010040 2.269027 4 6 0 0.852749 0.268916 1.648973 5 1 0 1.892329 -0.030528 1.443750 6 1 0 0.292658 -0.392629 2.328083 7 6 0 -1.631364 0.855400 -0.060160 8 1 0 -2.692009 1.018968 0.194365 9 6 0 -1.112927 -0.400754 -0.065140 10 1 0 -1.768306 -1.259245 0.163029 11 6 0 0.265845 -0.615960 -0.076192 12 1 0 0.956749 -0.034831 -0.704665 13 1 0 0.645615 -1.623165 0.153725 14 6 0 -0.792459 1.968462 -0.088037 15 1 0 -1.172139 2.972531 0.157572 16 1 0 0.107214 1.998265 -0.712364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101950 0.000000 3 H 1.104224 1.866671 0.000000 4 C 1.403151 2.171878 2.160322 0.000000 5 H 2.170452 2.496999 3.082571 1.101140 0.000000 6 H 2.163453 3.118781 2.467410 1.101151 1.863359 7 C 2.779218 3.457329 2.936536 3.071794 3.932306 8 H 3.516123 4.252573 3.342640 3.904327 4.866062 9 C 3.051644 3.826107 3.460924 2.692680 3.383103 10 H 3.919338 4.804213 4.169072 3.378348 4.068199 11 C 2.783256 3.372661 3.560689 2.025749 2.301827 12 H 2.847368 3.066551 3.810356 2.375435 2.343292 13 H 3.541364 4.156410 4.301772 2.420463 2.398948 14 C 2.119697 2.415553 2.415557 2.934684 3.681090 15 H 2.562145 2.675473 2.491224 3.692423 4.479239 16 H 2.338567 2.234351 3.004650 3.020329 3.457089 6 7 8 9 10 6 H 0.000000 7 C 3.311064 0.000000 8 H 3.931107 1.102953 0.000000 9 C 2.775474 1.358942 2.139264 0.000000 10 H 3.112243 2.130795 2.458549 1.103897 0.000000 11 C 2.414775 2.400949 3.390441 1.395510 2.146814 12 H 3.125156 2.811801 3.902842 2.196918 3.110949 13 H 2.523218 3.372487 4.257024 2.152827 2.441217 14 C 3.548221 1.394076 2.142331 2.390902 3.381332 15 H 4.263924 2.177278 2.475432 3.381147 4.273566 16 H 3.872349 2.180405 3.101101 2.768200 3.859437 11 12 13 14 15 11 C 0.000000 12 H 1.100017 0.000000 13 H 1.100705 1.832060 0.000000 14 C 2.792738 2.730044 3.876377 0.000000 15 H 3.872946 3.784157 4.942132 1.101197 0.000000 16 H 2.695190 2.203462 3.762279 1.095483 1.828313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265789 -0.998102 0.187739 2 1 0 -1.654516 -1.563389 -0.674605 3 1 0 -1.095540 -1.586876 1.106254 4 6 0 -1.557906 0.368584 0.312918 5 1 0 -2.257502 0.843246 -0.392611 6 1 0 -1.490305 0.840587 1.305479 7 6 0 1.431746 -0.336523 0.286080 8 1 0 2.123762 -0.687987 1.069720 9 6 0 1.065255 0.970890 0.230588 10 1 0 1.485662 1.683823 0.961048 11 6 0 -0.025173 1.386280 -0.534832 12 1 0 -0.224892 1.005340 -1.547272 13 1 0 -0.429902 2.397102 -0.373639 14 6 0 0.735361 -1.299336 -0.442952 15 1 0 0.856220 -2.372518 -0.227760 16 1 0 0.386052 -1.110088 -1.463859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4999269 3.8353259 2.4609123 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 142.3988363818 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.844749 0.014486 -0.001661 -0.534964 Ang= 64.71 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) = 0.112812286244 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.015179139 0.005352074 -0.010012122 2 1 0.000029356 -0.001557380 0.002764187 3 1 0.002371153 -0.000231071 -0.002010297 4 6 -0.008725704 -0.006971118 -0.024915671 5 1 0.001978711 0.001856647 0.004150527 6 1 0.001578481 0.001070967 0.001177429 7 6 -0.010840481 0.023198914 0.006437276 8 1 -0.001491261 -0.001599144 -0.003075685 9 6 0.000680958 -0.023396171 0.003126351 10 1 -0.000780916 -0.000251423 -0.002494870 11 6 0.018648728 -0.000061783 0.019983703 12 1 -0.003244544 0.002926685 -0.002136289 13 1 -0.001584565 -0.003705263 -0.003653094 14 6 0.018225793 0.008315813 0.017038661 15 1 -0.002834130 -0.002511557 -0.000288945 16 1 0.001167560 -0.002436190 -0.006091161 ------------------------------------------------------------------- Cartesian Forces: Max 0.024915671 RMS 0.009106956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051182614 RMS 0.013197807 Search for a saddle point. Step number 17 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16952 0.00091 0.01118 0.01821 0.02438 Eigenvalues --- 0.03029 0.03132 0.03613 0.04002 0.04252 Eigenvalues --- 0.04838 0.06422 0.07609 0.09578 0.10140 Eigenvalues --- 0.10592 0.11229 0.11905 0.13254 0.13635 Eigenvalues --- 0.14349 0.16750 0.18062 0.23398 0.26815 Eigenvalues --- 0.31789 0.32372 0.34084 0.34369 0.35622 Eigenvalues --- 0.39132 0.39874 0.41202 0.41480 0.42028 Eigenvalues --- 0.43686 0.58779 0.71074 0.80839 1.03841 Eigenvalues --- 1.04824 1.80286 Eigenvectors required to have negative eigenvalues: A22 D18 D20 D17 D11 1 -0.48213 -0.46553 -0.34796 0.26439 0.25692 D3 A5 D19 D2 D16 1 0.18141 0.15812 -0.14569 -0.13312 0.13139 RFO step: Lambda0=1.179467956D-02 Lambda=-1.74868442D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08957915 RMS(Int)= 0.00476377 Iteration 2 RMS(Cart)= 0.00676212 RMS(Int)= 0.00057678 Iteration 3 RMS(Cart)= 0.00005565 RMS(Int)= 0.00057425 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00057425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08238 -0.00196 0.00000 -0.00703 -0.00703 2.07535 R2 2.08668 -0.00299 0.00000 -0.01346 -0.01346 2.07322 R3 2.65157 0.00137 0.00000 -0.02650 -0.02650 2.62507 R4 4.41925 -0.03094 0.00000 -0.03400 -0.03400 4.38525 R5 2.08085 0.00059 0.00000 0.00244 0.00244 2.08329 R6 2.08087 -0.00072 0.00000 -0.00134 -0.00134 2.07954 R7 2.08428 0.00049 0.00000 -0.00326 -0.00326 2.08102 R8 2.56803 0.02782 0.00000 0.09515 0.09515 2.66318 R9 2.63442 0.00183 0.00000 -0.01884 -0.01884 2.61558 R10 2.08606 0.00014 0.00000 -0.00484 -0.00484 2.08123 R11 2.63713 0.01367 0.00000 -0.01531 -0.01531 2.62182 R12 2.07873 0.00073 0.00000 0.00228 0.00228 2.08101 R13 2.08003 0.00208 0.00000 -0.00031 -0.00031 2.07972 R14 2.08096 -0.00138 0.00000 0.00057 0.00057 2.08153 R15 2.07016 0.00605 0.00000 0.02173 0.02173 2.09189 A1 2.01730 -0.00212 0.00000 -0.00437 -0.00514 2.01216 A2 2.08982 -0.00221 0.00000 0.00298 0.00232 2.09213 A3 1.23654 0.01364 0.00000 -0.00298 -0.00285 1.23368 A4 2.06830 0.00851 0.00000 0.03223 0.03131 2.09961 A5 2.04096 0.01289 0.00000 -0.03688 -0.03658 2.00438 A6 1.83040 -0.03303 0.00000 -0.02511 -0.02499 1.80541 A7 2.08860 -0.00262 0.00000 -0.00330 -0.00331 2.08528 A8 2.07732 0.00006 0.00000 0.00815 0.00813 2.08545 A9 2.01725 0.00061 0.00000 -0.01066 -0.01068 2.00657 A10 2.09994 -0.00058 0.00000 -0.03833 -0.03975 2.06019 A11 2.05431 0.00921 0.00000 0.04466 0.04360 2.09790 A12 2.10410 -0.00958 0.00000 0.01279 0.01154 2.11565 A13 2.08474 0.00227 0.00000 -0.01059 -0.01121 2.07353 A14 2.11706 -0.00368 0.00000 -0.00533 -0.00588 2.11118 A15 2.05814 0.00057 0.00000 0.02838 0.02789 2.08603 A16 2.14552 -0.00625 0.00000 -0.02799 -0.02854 2.11698 A17 2.07185 -0.00087 0.00000 0.01589 0.01534 2.08718 A18 1.96714 0.00420 0.00000 0.04127 0.04067 2.00781 A19 2.11304 0.00307 0.00000 -0.04443 -0.04447 2.06856 A20 2.12624 0.00252 0.00000 0.02419 0.02410 2.15034 A21 1.96651 -0.00496 0.00000 0.00922 0.00908 1.97559 A22 1.13220 -0.05118 0.00000 -0.03067 -0.03067 1.10154 D1 0.10999 0.00632 0.00000 -0.03191 -0.03172 0.07827 D2 2.76579 0.00206 0.00000 -0.04798 -0.04779 2.71800 D3 -2.52860 -0.00218 0.00000 -0.09766 -0.09802 -2.62662 D4 0.12720 -0.00644 0.00000 -0.11373 -0.11409 0.01311 D5 1.43925 0.00456 0.00000 -0.04810 -0.04793 1.39132 D6 -2.18814 0.00030 0.00000 -0.06417 -0.06400 -2.25214 D7 -2.37133 0.00019 0.00000 0.09637 0.09634 -2.27499 D8 -0.45758 0.00103 0.00000 0.09707 0.09664 -0.36095 D9 1.87311 -0.00754 0.00000 0.08715 0.08761 1.96072 D10 0.02662 0.00778 0.00000 -0.10762 -0.10687 -0.08025 D11 -2.88024 0.01189 0.00000 -0.17332 -0.17196 -3.05220 D12 2.92520 0.00448 0.00000 -0.00949 -0.01085 2.91435 D13 0.01835 0.00859 0.00000 -0.07520 -0.07594 -0.05760 D14 0.02310 0.01297 0.00000 0.04643 0.04765 0.07075 D15 -2.67569 0.01244 0.00000 0.07429 0.07530 -2.60040 D16 -2.88167 0.01743 0.00000 -0.03803 -0.03903 -2.92071 D17 0.70271 0.01690 0.00000 -0.01017 -0.01138 0.69133 D18 -0.74123 -0.00269 0.00000 0.21325 0.21370 -0.52753 D19 2.89717 0.00299 0.00000 0.13270 0.13295 3.03012 D20 2.63165 0.00113 0.00000 0.15351 0.15326 2.78491 D21 -0.01314 0.00681 0.00000 0.07295 0.07251 0.05937 D22 -1.79947 0.03701 0.00000 0.00800 0.00782 -1.79165 D23 1.75118 0.03483 0.00000 0.04674 0.04691 1.79810 Item Value Threshold Converged? Maximum Force 0.051183 0.000450 NO RMS Force 0.013198 0.000300 NO Maximum Displacement 0.272530 0.001800 NO RMS Displacement 0.090890 0.001200 NO Predicted change in Energy=-3.953047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453980 1.620936 1.582525 2 1 0 1.143205 2.411071 1.255778 3 1 0 -0.383242 1.957828 2.206376 4 6 0 0.892423 0.304508 1.649343 5 1 0 1.950933 0.074213 1.444715 6 1 0 0.385421 -0.401700 2.324025 7 6 0 -1.602191 0.893416 -0.024681 8 1 0 -2.678166 1.054333 0.145853 9 6 0 -1.119613 -0.430583 -0.008616 10 1 0 -1.814468 -1.245570 0.248128 11 6 0 0.238168 -0.696691 -0.111141 12 1 0 0.911116 -0.029307 -0.671886 13 1 0 0.600205 -1.728955 0.009509 14 6 0 -0.736253 1.972013 -0.074938 15 1 0 -1.137115 2.978100 0.126056 16 1 0 0.181867 1.984044 -0.693257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098230 0.000000 3 H 1.097099 1.854482 0.000000 4 C 1.389128 2.157635 2.161266 0.000000 5 H 2.156898 2.479723 3.094593 1.102430 0.000000 6 H 2.155360 3.102752 2.484363 1.100444 1.857554 7 C 2.709287 3.388222 2.756161 3.061416 3.931273 8 H 3.492192 4.204230 3.213835 3.946115 4.906754 9 C 3.035894 3.846302 3.339602 2.708778 3.434421 10 H 3.891443 4.809804 4.018072 3.419562 4.165560 11 C 2.878623 3.513651 3.578198 2.128322 2.438964 12 H 2.831014 3.118525 3.729405 2.345184 2.360495 13 H 3.703718 4.357505 4.402926 2.628578 2.671273 14 C 2.070529 2.344342 2.308508 2.899363 3.623805 15 H 2.548486 2.607232 2.436599 3.686126 4.439309 16 H 2.320577 2.214783 2.954303 2.968755 3.368676 6 7 8 9 10 6 H 0.000000 7 C 3.338315 0.000000 8 H 4.031133 1.101226 0.000000 9 C 2.776181 1.409295 2.158222 0.000000 10 H 3.140219 2.166737 2.458859 1.101338 0.000000 11 C 2.457384 2.433688 3.411325 1.387406 2.154914 12 H 3.064395 2.754452 3.837437 2.173663 3.123224 13 H 2.676700 3.424696 4.302673 2.154964 2.474115 14 C 3.556359 1.384105 2.159146 2.433893 3.408777 15 H 4.309552 2.141244 2.464977 3.411387 4.279381 16 H 3.851909 2.195296 3.122220 2.827191 3.911773 11 12 13 14 15 11 C 0.000000 12 H 1.101225 0.000000 13 H 1.100543 1.857354 0.000000 14 C 2.841266 2.659973 3.935786 0.000000 15 H 3.930873 3.725112 5.018787 1.101499 0.000000 16 H 2.743788 2.141458 3.802005 1.106982 1.843675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411281 -0.745411 0.222317 2 1 0 -1.917286 -1.281401 -0.591797 3 1 0 -1.232939 -1.333724 1.131002 4 6 0 -1.482161 0.640386 0.287290 5 1 0 -2.108268 1.186145 -0.437617 6 1 0 -1.345645 1.144947 1.255669 7 6 0 1.295656 -0.646425 0.276454 8 1 0 1.971733 -1.130748 0.998292 9 6 0 1.223910 0.761042 0.277311 10 1 0 1.782525 1.320391 1.044137 11 6 0 0.316656 1.429986 -0.531576 12 1 0 -0.006295 1.010640 -1.497261 13 1 0 0.205673 2.520825 -0.436990 14 6 0 0.420817 -1.408863 -0.477928 15 1 0 0.371460 -2.493065 -0.289859 16 1 0 0.097461 -1.128303 -1.498779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593327 3.8757342 2.4450254 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 142.1035058596 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994929 -0.004769 0.000214 0.100467 Ang= -11.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113354149853 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003636834 -0.000172373 -0.003092341 2 1 0.003125180 0.001073765 0.002181207 3 1 0.000105877 -0.000025765 0.004878540 4 6 -0.000992619 -0.000849848 -0.002411560 5 1 -0.002428478 -0.000665306 -0.001931151 6 1 -0.000121293 -0.000300577 -0.001849024 7 6 0.005953658 -0.020460415 -0.000825140 8 1 0.000799416 0.000688528 0.002312637 9 6 -0.000454605 0.015560676 -0.002194467 10 1 -0.000458499 0.000802690 -0.001672301 11 6 -0.001585844 0.004087313 0.006914121 12 1 -0.001028341 -0.001294218 -0.001857940 13 1 0.000471247 0.002243259 0.001956713 14 6 0.004318761 0.002723857 -0.002525024 15 1 0.000251754 0.000152980 -0.000146614 16 1 -0.004319380 -0.003564566 0.000262344 ------------------------------------------------------------------- Cartesian Forces: Max 0.020460415 RMS 0.004429378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021115126 RMS 0.006779574 Search for a saddle point. Step number 18 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12618 0.00840 0.01014 0.02111 0.02442 Eigenvalues --- 0.03048 0.03092 0.03687 0.04003 0.04279 Eigenvalues --- 0.04952 0.06319 0.07810 0.09605 0.10151 Eigenvalues --- 0.10638 0.11243 0.12009 0.13415 0.13746 Eigenvalues --- 0.13966 0.16737 0.17758 0.23144 0.28260 Eigenvalues --- 0.31820 0.32370 0.34081 0.34447 0.35033 Eigenvalues --- 0.39111 0.39645 0.41214 0.41447 0.41979 Eigenvalues --- 0.43721 0.57517 0.70965 0.80708 1.03609 Eigenvalues --- 1.04499 1.80277 Eigenvectors required to have negative eigenvalues: A22 D18 D20 D3 D11 1 0.48806 0.42138 0.30861 -0.29086 -0.25610 D17 D5 A5 D23 D10 1 -0.25206 -0.14955 -0.14919 -0.14553 -0.13280 RFO step: Lambda0=1.889448247D-03 Lambda=-5.04247548D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06428178 RMS(Int)= 0.00212115 Iteration 2 RMS(Cart)= 0.00388146 RMS(Int)= 0.00061211 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00061209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07535 0.00208 0.00000 0.00454 0.00454 2.07989 R2 2.07322 0.00269 0.00000 0.00752 0.00752 2.08074 R3 2.62507 0.00030 0.00000 -0.00231 -0.00231 2.62277 R4 4.38525 -0.00250 0.00000 -0.00478 -0.00478 4.38048 R5 2.08329 -0.00183 0.00000 -0.00416 -0.00416 2.07913 R6 2.07954 -0.00088 0.00000 -0.00142 -0.00142 2.07812 R7 2.08102 -0.00032 0.00000 0.00136 0.00136 2.08238 R8 2.66318 -0.02112 0.00000 -0.07410 -0.07410 2.58908 R9 2.61558 -0.00341 0.00000 0.00667 0.00667 2.62224 R10 2.08123 -0.00069 0.00000 0.00023 0.00023 2.08145 R11 2.62182 -0.00358 0.00000 0.00019 0.00019 2.62201 R12 2.08101 -0.00047 0.00000 0.00275 0.00275 2.08377 R13 2.07972 -0.00173 0.00000 -0.00549 -0.00549 2.07424 R14 2.08153 0.00002 0.00000 -0.00411 -0.00411 2.07743 R15 2.09189 -0.00581 0.00000 -0.02361 -0.02361 2.06828 A1 2.01216 -0.00018 0.00000 0.00651 0.00443 2.01659 A2 2.09213 0.00065 0.00000 -0.00397 -0.00312 2.08901 A3 1.23368 0.00814 0.00000 0.06144 0.06120 1.29489 A4 2.09961 0.00040 0.00000 -0.01733 -0.01685 2.08276 A5 2.00438 0.01162 0.00000 0.07238 0.07168 2.07606 A6 1.80541 -0.01902 0.00000 -0.08164 -0.08170 1.72371 A7 2.08528 0.00104 0.00000 -0.00131 -0.00132 2.08396 A8 2.08545 0.00085 0.00000 -0.00239 -0.00240 2.08305 A9 2.00657 -0.00064 0.00000 0.00898 0.00897 2.01553 A10 2.06019 0.00716 0.00000 0.00308 0.00299 2.06318 A11 2.09790 0.00715 0.00000 -0.00339 -0.00349 2.09442 A12 2.11565 -0.01505 0.00000 0.00363 0.00354 2.11919 A13 2.07353 0.00295 0.00000 -0.01435 -0.01435 2.05918 A14 2.11118 -0.00802 0.00000 0.00344 0.00344 2.11462 A15 2.08603 0.00437 0.00000 0.01012 0.01012 2.09615 A16 2.11698 -0.00119 0.00000 -0.01477 -0.01476 2.10222 A17 2.08718 0.00151 0.00000 0.01184 0.01184 2.09902 A18 2.00781 -0.00029 0.00000 0.00512 0.00513 2.01294 A19 2.06856 0.00782 0.00000 0.00878 0.00862 2.07718 A20 2.15034 -0.00680 0.00000 -0.03501 -0.03514 2.11520 A21 1.97559 -0.00015 0.00000 0.04211 0.04199 2.01759 A22 1.10154 -0.00520 0.00000 0.05740 0.05740 1.15893 D1 0.07827 -0.00064 0.00000 -0.06423 -0.06396 0.01431 D2 2.71800 0.00194 0.00000 -0.05004 -0.04977 2.66823 D3 -2.62662 -0.00285 0.00000 -0.02723 -0.02668 -2.65330 D4 0.01311 -0.00027 0.00000 -0.01304 -0.01248 0.00063 D5 1.39132 -0.00125 0.00000 -0.03686 -0.03770 1.35362 D6 -2.25214 0.00132 0.00000 -0.02267 -0.02350 -2.27564 D7 -2.27499 -0.00266 0.00000 0.05830 0.05569 -2.21930 D8 -0.36095 -0.00228 0.00000 0.07315 0.07589 -0.28506 D9 1.96072 -0.00922 0.00000 0.03499 0.03486 1.99558 D10 -0.08025 0.00384 0.00000 -0.08403 -0.08404 -0.16429 D11 -3.05220 0.00817 0.00000 -0.07966 -0.07970 -3.13190 D12 2.91435 -0.00119 0.00000 -0.05856 -0.05851 2.85584 D13 -0.05760 0.00314 0.00000 -0.05419 -0.05417 -0.11177 D14 0.07075 0.00443 0.00000 -0.00506 -0.00512 0.06563 D15 -2.60040 0.00208 0.00000 -0.05626 -0.05624 -2.65663 D16 -2.92071 0.00962 0.00000 -0.03163 -0.03165 -2.95236 D17 0.69133 0.00727 0.00000 -0.08283 -0.08277 0.60857 D18 -0.52753 -0.00434 0.00000 0.05498 0.05496 -0.47256 D19 3.03012 -0.00439 0.00000 0.04756 0.04754 3.07766 D20 2.78491 0.00017 0.00000 0.06174 0.06175 2.84666 D21 0.05937 0.00012 0.00000 0.05431 0.05433 0.11370 D22 -1.79165 0.02058 0.00000 0.06586 0.06599 -1.72565 D23 1.79810 0.01629 0.00000 0.02383 0.02370 1.82179 Item Value Threshold Converged? Maximum Force 0.021115 0.000450 NO RMS Force 0.006780 0.000300 NO Maximum Displacement 0.206423 0.001800 NO RMS Displacement 0.065242 0.001200 NO Predicted change in Energy=-1.768823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449623 1.623537 1.623976 2 1 0 1.154649 2.421235 1.344679 3 1 0 -0.373091 1.928531 2.289182 4 6 0 0.873580 0.301974 1.628804 5 1 0 1.915998 0.068164 1.365737 6 1 0 0.380825 -0.419731 2.296378 7 6 0 -1.592503 0.876834 -0.035797 8 1 0 -2.675277 1.034805 0.094332 9 6 0 -1.113017 -0.405136 0.025610 10 1 0 -1.800890 -1.198849 0.357363 11 6 0 0.240747 -0.672953 -0.118513 12 1 0 0.885607 0.005419 -0.701500 13 1 0 0.616788 -1.698140 -0.007171 14 6 0 -0.736630 1.966387 -0.112466 15 1 0 -1.147250 2.977390 0.020887 16 1 0 0.207112 1.908186 -0.663711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100633 0.000000 3 H 1.101080 1.862480 0.000000 4 C 1.387909 2.156616 2.153131 0.000000 5 H 2.153167 2.473265 3.090896 1.100230 0.000000 6 H 2.152162 3.094451 2.466328 1.099692 1.860347 7 C 2.735450 3.440600 2.828172 3.030334 3.863653 8 H 3.528656 4.260738 3.303964 3.935230 4.861139 9 C 3.018631 3.856245 3.334254 2.648925 3.345876 10 H 3.825568 4.776506 3.943480 3.319913 4.054305 11 C 2.890287 3.542618 3.597431 2.098589 2.357693 12 H 2.866396 3.177325 3.771850 2.349128 2.310652 13 H 3.704338 4.368757 4.405205 2.596692 2.587016 14 C 2.130722 2.430451 2.429302 2.897424 3.581169 15 H 2.636819 2.713018 2.616217 3.718467 4.433475 16 H 2.318049 2.279183 3.009423 2.877451 3.228720 6 7 8 9 10 6 H 0.000000 7 C 3.318756 0.000000 8 H 4.037876 1.101948 0.000000 9 C 2.718119 1.370081 2.125749 0.000000 10 H 3.021040 2.122842 2.413078 1.101458 0.000000 11 C 2.432168 2.401975 3.385991 1.387507 2.161320 12 H 3.069663 2.709898 3.791157 2.166043 3.128692 13 H 2.645061 3.392974 4.279834 2.159898 2.495464 14 C 3.569986 1.387632 2.160778 2.405172 3.372255 15 H 4.365009 2.147976 2.472630 3.382702 4.240452 16 H 3.769815 2.167159 3.105735 2.751248 3.837751 11 12 13 14 15 11 C 0.000000 12 H 1.102681 0.000000 13 H 1.097639 1.859158 0.000000 14 C 2.814501 2.612280 3.907887 0.000000 15 H 3.907809 3.672459 4.997318 1.099326 0.000000 16 H 2.638305 2.020472 3.688424 1.094489 1.856385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399294 -0.814631 0.240799 2 1 0 -1.911388 -1.380655 -0.552150 3 1 0 -1.235388 -1.359974 1.183196 4 6 0 -1.487037 0.570322 0.263085 5 1 0 -2.080273 1.086414 -0.506476 6 1 0 -1.390899 1.101150 1.221366 7 6 0 1.324056 -0.561168 0.283357 8 1 0 2.044004 -1.008630 0.987447 9 6 0 1.151696 0.797775 0.309584 10 1 0 1.617557 1.362012 1.132882 11 6 0 0.252858 1.423999 -0.541949 12 1 0 -0.004074 0.971413 -1.514090 13 1 0 0.082274 2.505761 -0.467769 14 6 0 0.518450 -1.377593 -0.497651 15 1 0 0.567044 -2.466745 -0.356571 16 1 0 0.146767 -1.042964 -1.471192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4088199 3.8751985 2.4809443 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 142.4517226509 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999682 0.000531 0.005258 -0.024651 Ang= 2.89 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) = 0.114275418640 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004478401 0.000889166 -0.001713044 2 1 -0.001288985 -0.000159285 -0.000454481 3 1 0.000434615 0.000503238 -0.001675098 4 6 0.001830612 -0.001076381 -0.001633362 5 1 0.000840091 -0.000366222 0.000910712 6 1 -0.000111253 -0.000858910 -0.001078253 7 6 -0.010405478 0.026030154 -0.001721157 8 1 -0.000172055 0.002463580 0.003402710 9 6 0.009809456 -0.026034318 -0.002046076 10 1 0.000240406 -0.003113855 -0.003013384 11 6 0.000166405 0.003257225 0.006961934 12 1 -0.000379168 -0.003342375 -0.002611456 13 1 0.000732487 0.000653924 0.002262818 14 6 -0.001557973 -0.000340748 0.005601419 15 1 0.001895073 -0.000026622 0.000857493 16 1 0.002444167 0.001521429 -0.004050777 ------------------------------------------------------------------- Cartesian Forces: Max 0.026034318 RMS 0.006105779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030510084 RMS 0.004871611 Search for a saddle point. Step number 19 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12092 -0.01208 0.00418 0.01764 0.02505 Eigenvalues --- 0.02966 0.03175 0.03764 0.04044 0.04554 Eigenvalues --- 0.05071 0.06275 0.08078 0.09724 0.10146 Eigenvalues --- 0.10630 0.11191 0.11713 0.13407 0.13772 Eigenvalues --- 0.13870 0.16557 0.17722 0.22623 0.30733 Eigenvalues --- 0.32078 0.32390 0.34090 0.34498 0.36319 Eigenvalues --- 0.39138 0.39768 0.41251 0.41614 0.42067 Eigenvalues --- 0.44931 0.58544 0.70763 0.81227 1.03836 Eigenvalues --- 1.05785 1.81631 Eigenvectors required to have negative eigenvalues: A22 D3 D18 D17 D5 1 -0.49157 0.41129 -0.28433 0.26151 0.23989 D23 D1 A5 A20 D20 1 0.21159 0.20891 0.18267 -0.17138 -0.16542 RFO step: Lambda0=4.382804387D-04 Lambda=-1.26116999D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11136500 RMS(Int)= 0.02969044 Iteration 2 RMS(Cart)= 0.08712963 RMS(Int)= 0.00295118 Iteration 3 RMS(Cart)= 0.00400425 RMS(Int)= 0.00139392 Iteration 4 RMS(Cart)= 0.00000591 RMS(Int)= 0.00139391 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00139391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 -0.00083 0.00000 -0.00019 -0.00019 2.07971 R2 2.08074 -0.00120 0.00000 -0.00020 -0.00020 2.08054 R3 2.62277 0.00297 0.00000 0.00187 0.00187 2.62463 R4 4.38048 -0.00573 0.00000 -0.15379 -0.15379 4.22668 R5 2.07913 0.00066 0.00000 0.00067 0.00067 2.07981 R6 2.07812 -0.00004 0.00000 0.00054 0.00054 2.07865 R7 2.08238 0.00092 0.00000 -0.00122 -0.00122 2.08116 R8 2.58908 0.03051 0.00000 0.12351 0.12351 2.71259 R9 2.62224 0.00025 0.00000 -0.00567 -0.00567 2.61658 R10 2.08145 0.00119 0.00000 0.00092 0.00092 2.08237 R11 2.62201 -0.00029 0.00000 -0.01621 -0.01621 2.60580 R12 2.08377 -0.00090 0.00000 -0.00682 -0.00682 2.07694 R13 2.07424 -0.00013 0.00000 0.00093 0.00093 2.07517 R14 2.07743 -0.00063 0.00000 -0.01253 -0.01253 2.06490 R15 2.06828 0.00457 0.00000 0.01154 0.01154 2.07983 A1 2.01659 -0.00076 0.00000 -0.01458 -0.01831 1.99828 A2 2.08901 -0.00117 0.00000 0.00869 0.01026 2.09928 A3 1.29489 0.00067 0.00000 0.08365 0.08326 1.37814 A4 2.08276 0.00259 0.00000 -0.01493 -0.01352 2.06924 A5 2.07606 -0.00088 0.00000 0.09619 0.09457 2.17063 A6 1.72371 -0.00189 0.00000 -0.11417 -0.11347 1.61023 A7 2.08396 -0.00008 0.00000 -0.00582 -0.00590 2.07806 A8 2.08305 0.00114 0.00000 -0.00226 -0.00234 2.08071 A9 2.01553 -0.00086 0.00000 -0.00184 -0.00193 2.01360 A10 2.06318 0.00185 0.00000 0.03360 0.03296 2.09614 A11 2.09442 -0.00178 0.00000 -0.02154 -0.02198 2.07243 A12 2.11919 -0.00039 0.00000 -0.01838 -0.01891 2.10028 A13 2.05918 0.00215 0.00000 -0.01602 -0.01780 2.04138 A14 2.11462 0.00016 0.00000 -0.01183 -0.01370 2.10092 A15 2.09615 -0.00282 0.00000 0.01067 0.00862 2.10477 A16 2.10222 0.00123 0.00000 0.03182 0.03178 2.13400 A17 2.09902 -0.00019 0.00000 0.00420 0.00415 2.10318 A18 2.01294 -0.00129 0.00000 -0.03143 -0.03147 1.98146 A19 2.07718 0.00066 0.00000 0.05093 0.04822 2.12540 A20 2.11520 0.00448 0.00000 -0.03583 -0.03859 2.07661 A21 2.01759 -0.00473 0.00000 0.03540 0.03252 2.05010 A22 1.15893 -0.01004 0.00000 0.02991 0.02991 1.18884 D1 0.01431 0.00108 0.00000 -0.12015 -0.11941 -0.10511 D2 2.66823 0.00128 0.00000 -0.14310 -0.14233 2.52590 D3 -2.65330 -0.00027 0.00000 -0.06747 -0.06650 -2.71980 D4 0.00063 -0.00006 0.00000 -0.09041 -0.08942 -0.08879 D5 1.35362 0.00078 0.00000 -0.08637 -0.08811 1.26551 D6 -2.27564 0.00099 0.00000 -0.10931 -0.11103 -2.38667 D7 -2.21930 0.00198 0.00000 0.32478 0.32005 -1.89925 D8 -0.28506 0.00151 0.00000 0.33966 0.34458 0.05952 D9 1.99558 0.00273 0.00000 0.28671 0.28653 2.28210 D10 -0.16429 0.00351 0.00000 0.01786 0.01887 -0.14543 D11 -3.13190 0.00710 0.00000 0.12872 0.12862 -3.00327 D12 2.85584 0.00029 0.00000 -0.04316 -0.04306 2.81278 D13 -0.11177 0.00388 0.00000 0.06770 0.06670 -0.04507 D14 0.06563 0.00210 0.00000 -0.13744 -0.13650 -0.07087 D15 -2.65663 0.00210 0.00000 -0.28388 -0.28382 -2.94045 D16 -2.95236 0.00513 0.00000 -0.07912 -0.07918 -3.03154 D17 0.60857 0.00513 0.00000 -0.22556 -0.22650 0.38207 D18 -0.47256 -0.00496 0.00000 -0.06657 -0.06686 -0.53943 D19 3.07766 -0.00396 0.00000 -0.07237 -0.07268 3.00498 D20 2.84666 -0.00180 0.00000 0.04930 0.04960 2.89626 D21 0.11370 -0.00079 0.00000 0.04350 0.04379 0.15749 D22 -1.72565 0.00507 0.00000 0.11396 0.11372 -1.61194 D23 1.82179 0.00393 0.00000 -0.03205 -0.03181 1.78999 Item Value Threshold Converged? Maximum Force 0.030510 0.000450 NO RMS Force 0.004872 0.000300 NO Maximum Displacement 0.459185 0.001800 NO RMS Displacement 0.169379 0.001200 NO Predicted change in Energy=-7.555903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327103 1.590516 1.631725 2 1 0 0.911658 2.511239 1.484293 3 1 0 -0.561239 1.711266 2.270794 4 6 0 0.951232 0.350463 1.589718 5 1 0 2.013994 0.296050 1.308883 6 1 0 0.597834 -0.451275 2.254755 7 6 0 -1.591775 0.941203 -0.028792 8 1 0 -2.635064 1.187899 0.223310 9 6 0 -1.146054 -0.422847 0.005746 10 1 0 -1.843419 -1.165881 0.425108 11 6 0 0.190834 -0.723634 -0.148193 12 1 0 0.864229 -0.107406 -0.760368 13 1 0 0.552613 -1.749153 0.004530 14 6 0 -0.677681 1.972440 -0.163665 15 1 0 -0.977866 3.020602 -0.091325 16 1 0 0.309873 1.756173 -0.598730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100533 0.000000 3 H 1.100973 1.851477 0.000000 4 C 1.388896 2.163708 2.145511 0.000000 5 H 2.150690 2.480518 3.091913 1.100586 0.000000 6 H 2.151830 3.077107 2.453628 1.099977 1.859752 7 C 2.619354 3.319882 2.634976 3.071716 3.899637 8 H 3.304568 3.990057 2.960888 3.928091 4.856707 9 C 2.977856 3.876744 3.166526 2.739633 3.492976 10 H 3.710096 4.715245 3.650825 3.386103 4.218760 11 C 2.922664 3.694456 3.513667 2.179960 2.546908 12 H 2.982206 3.449356 3.811492 2.395855 2.401362 13 H 3.721828 4.524329 4.283820 2.660847 2.831930 14 C 2.092578 2.352035 2.451196 2.891111 3.496254 15 H 2.591716 2.512435 2.732681 3.698239 4.281938 16 H 2.236665 2.295922 2.999171 2.678931 2.945331 6 7 8 9 10 6 H 0.000000 7 C 3.456584 0.000000 8 H 4.155152 1.101302 0.000000 9 C 2.846048 1.435442 2.204311 0.000000 10 H 3.133367 2.170059 2.491526 1.101945 0.000000 11 C 2.452343 2.442056 3.431862 1.378927 2.159270 12 H 3.046339 2.768888 3.858820 2.174321 3.139599 13 H 2.598084 3.440571 4.339980 2.155124 2.501612 14 C 3.653777 1.384633 2.143969 2.446523 3.399214 15 H 4.476701 2.169031 2.490803 3.448920 4.306103 16 H 3.619134 2.145990 3.109878 2.689469 3.771381 11 12 13 14 15 11 C 0.000000 12 H 1.099070 0.000000 13 H 1.098134 1.837800 0.000000 14 C 2.832556 2.656934 3.923285 0.000000 15 H 3.922805 3.691255 5.010201 1.092697 0.000000 16 H 2.523212 1.950990 3.565131 1.100598 1.874704 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377833 -0.712265 0.319732 2 1 0 -1.953716 -1.385274 -0.333406 3 1 0 -1.147616 -1.127058 1.313255 4 6 0 -1.498390 0.664997 0.186883 5 1 0 -2.097367 1.071778 -0.642000 6 1 0 -1.445757 1.297684 1.085151 7 6 0 1.241170 -0.721362 0.277777 8 1 0 1.794620 -1.302778 1.031777 9 6 0 1.236789 0.712913 0.335497 10 1 0 1.682000 1.178326 1.229622 11 6 0 0.418582 1.441907 -0.501489 12 1 0 0.143253 1.089944 -1.505616 13 1 0 0.316744 2.527894 -0.374375 14 6 0 0.385195 -1.389322 -0.581492 15 1 0 0.295756 -2.478321 -0.573093 16 1 0 -0.020996 -0.853402 -1.452764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3028568 3.8775990 2.4767033 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 142.1540099684 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999163 -0.008055 0.001169 0.040077 Ang= -4.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117754913459 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013098826 -0.009629081 0.018003332 2 1 -0.000033269 -0.000142789 -0.002672364 3 1 -0.001393338 0.000752562 -0.002446346 4 6 -0.002832230 0.015674788 0.008244977 5 1 -0.003075520 -0.002937757 -0.004543721 6 1 -0.001310478 -0.002010809 -0.005044490 7 6 0.013256808 -0.014874528 -0.002743107 8 1 0.000547449 -0.004393657 -0.001506229 9 6 -0.000344808 0.029928794 0.007270531 10 1 -0.000111690 -0.000665002 -0.005567527 11 6 -0.009113140 -0.001849266 -0.002307870 12 1 0.000078187 0.000436532 -0.000181361 13 1 -0.000197823 0.000091033 0.003079457 14 6 -0.007347623 -0.019204200 -0.000790983 15 1 -0.000477508 0.001509713 0.000258752 16 1 -0.000743843 0.007313668 -0.009053052 ------------------------------------------------------------------- Cartesian Forces: Max 0.029928794 RMS 0.007991945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029505845 RMS 0.006216467 Search for a saddle point. Step number 20 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12254 0.00107 0.01089 0.02080 0.02517 Eigenvalues --- 0.02949 0.03275 0.03835 0.04072 0.04558 Eigenvalues --- 0.05076 0.06267 0.08213 0.09720 0.10241 Eigenvalues --- 0.10552 0.11405 0.11776 0.13412 0.13779 Eigenvalues --- 0.13959 0.16684 0.17731 0.22641 0.31033 Eigenvalues --- 0.32244 0.32421 0.34090 0.34522 0.36416 Eigenvalues --- 0.39145 0.39800 0.41252 0.41666 0.42082 Eigenvalues --- 0.45349 0.59817 0.70797 0.81284 1.03870 Eigenvalues --- 1.05963 1.81919 Eigenvectors required to have negative eigenvalues: A22 D3 D17 D18 D5 1 0.49153 -0.41424 -0.29282 0.27055 -0.24754 D1 D23 D15 D20 A5 1 -0.22421 -0.21136 -0.19508 0.17177 -0.16026 RFO step: Lambda0=1.293066020D-03 Lambda=-1.11772548D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09905436 RMS(Int)= 0.00652905 Iteration 2 RMS(Cart)= 0.01015282 RMS(Int)= 0.00048750 Iteration 3 RMS(Cart)= 0.00007887 RMS(Int)= 0.00048391 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00048391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07971 0.00022 0.00000 -0.00104 -0.00104 2.07867 R2 2.08054 -0.00021 0.00000 0.00032 0.00032 2.08086 R3 2.62463 -0.01278 0.00000 0.00055 0.00055 2.62519 R4 4.22668 0.01142 0.00000 0.11394 0.11394 4.34062 R5 2.07981 -0.00167 0.00000 0.00248 0.00248 2.08229 R6 2.07865 -0.00116 0.00000 0.00061 0.00061 2.07927 R7 2.08116 -0.00185 0.00000 0.00150 0.00150 2.08266 R8 2.71259 -0.02951 0.00000 -0.09401 -0.09401 2.61858 R9 2.61658 -0.00937 0.00000 -0.00146 -0.00146 2.61511 R10 2.08237 -0.00160 0.00000 0.00177 0.00177 2.08415 R11 2.60580 -0.00873 0.00000 0.01437 0.01437 2.62016 R12 2.07694 0.00039 0.00000 -0.00348 -0.00348 2.07347 R13 2.07517 0.00028 0.00000 0.00723 0.00723 2.08240 R14 2.06490 0.00160 0.00000 0.01268 0.01268 2.07758 R15 2.07983 0.00057 0.00000 0.00406 0.00406 2.08389 A1 1.99828 -0.00019 0.00000 0.01503 0.01430 2.01257 A2 2.09928 0.00222 0.00000 0.00418 0.00400 2.10327 A3 1.37814 0.00149 0.00000 -0.04468 -0.04483 1.33332 A4 2.06924 0.00118 0.00000 0.00399 0.00383 2.07308 A5 2.17063 0.00170 0.00000 -0.02280 -0.02281 2.14783 A6 1.61023 -0.00813 0.00000 0.01908 0.01915 1.62939 A7 2.07806 0.00321 0.00000 0.00056 0.00050 2.07855 A8 2.08071 0.00260 0.00000 0.00918 0.00912 2.08982 A9 2.01360 -0.00226 0.00000 -0.00067 -0.00074 2.01286 A10 2.09614 -0.00668 0.00000 -0.05467 -0.05468 2.04146 A11 2.07243 0.00278 0.00000 0.03360 0.03362 2.10605 A12 2.10028 0.00398 0.00000 0.02142 0.02142 2.12170 A13 2.04138 -0.00173 0.00000 0.03226 0.03161 2.07299 A14 2.10092 0.00545 0.00000 0.02841 0.02758 2.12850 A15 2.10477 -0.00313 0.00000 -0.04201 -0.04305 2.06172 A16 2.13400 0.00044 0.00000 0.00366 0.00282 2.13682 A17 2.10318 -0.00072 0.00000 -0.03076 -0.03160 2.07158 A18 1.98146 0.00102 0.00000 0.00196 0.00104 1.98250 A19 2.12540 -0.00194 0.00000 -0.02437 -0.02535 2.10005 A20 2.07661 0.00283 0.00000 0.06829 0.06742 2.14403 A21 2.05010 -0.00204 0.00000 -0.06481 -0.06566 1.98445 A22 1.18884 0.02101 0.00000 -0.02901 -0.02901 1.15983 D1 -0.10511 -0.00032 0.00000 0.01416 0.01424 -0.09087 D2 2.52590 0.00662 0.00000 0.03336 0.03346 2.55936 D3 -2.71980 -0.00698 0.00000 -0.03880 -0.03884 -2.75865 D4 -0.08879 -0.00003 0.00000 -0.01960 -0.01962 -0.10842 D5 1.26551 -0.00354 0.00000 -0.02681 -0.02688 1.23863 D6 -2.38667 0.00341 0.00000 -0.00761 -0.00766 -2.39433 D7 -1.89925 -0.00317 0.00000 -0.14055 -0.14101 -2.04026 D8 0.05952 -0.00230 0.00000 -0.15332 -0.15286 -0.09333 D9 2.28210 -0.00699 0.00000 -0.14401 -0.14402 2.13808 D10 -0.14543 0.00252 0.00000 0.15665 0.15758 0.01215 D11 -3.00327 0.00080 0.00000 0.09209 0.09130 -2.91197 D12 2.81278 0.00333 0.00000 0.16233 0.16312 2.97590 D13 -0.04507 0.00161 0.00000 0.09777 0.09685 0.05178 D14 -0.07087 0.00053 0.00000 -0.01695 -0.01697 -0.08784 D15 -2.94045 0.00574 0.00000 0.08219 0.08234 -2.85811 D16 -3.03154 0.00072 0.00000 -0.01339 -0.01355 -3.04508 D17 0.38207 0.00593 0.00000 0.08575 0.08577 0.46784 D18 -0.53943 0.00098 0.00000 -0.15333 -0.15394 -0.69337 D19 3.00498 -0.00145 0.00000 -0.07849 -0.07944 2.92554 D20 2.89626 -0.00110 0.00000 -0.23288 -0.23192 2.66435 D21 0.15749 -0.00353 0.00000 -0.15803 -0.15742 0.00007 D22 -1.61194 -0.00444 0.00000 -0.06644 -0.06596 -1.67790 D23 1.78999 0.00058 0.00000 0.02329 0.02281 1.81280 Item Value Threshold Converged? Maximum Force 0.029506 0.000450 NO RMS Force 0.006216 0.000300 NO Maximum Displacement 0.397670 0.001800 NO RMS Displacement 0.097193 0.001200 NO Predicted change in Energy=-6.611124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378874 1.622222 1.650690 2 1 0 0.984393 2.522295 1.468545 3 1 0 -0.492236 1.766063 2.308712 4 6 0 0.949589 0.358700 1.563259 5 1 0 1.994013 0.264820 1.224809 6 1 0 0.594022 -0.447570 2.222168 7 6 0 -1.586151 0.919842 -0.031559 8 1 0 -2.643730 1.098203 0.222068 9 6 0 -1.152161 -0.396129 -0.026968 10 1 0 -1.875500 -1.192837 0.214670 11 6 0 0.194328 -0.724888 -0.063695 12 1 0 0.916195 -0.180552 -0.685405 13 1 0 0.491045 -1.764681 0.148688 14 6 0 -0.697171 1.975424 -0.134146 15 1 0 -1.053285 3.011716 -0.044834 16 1 0 0.284045 1.885030 -0.629212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099982 0.000000 3 H 1.101143 1.859623 0.000000 4 C 1.389189 2.165946 2.148308 0.000000 5 H 2.152344 2.484941 3.100001 1.101900 0.000000 6 H 2.157988 3.088759 2.467309 1.100300 1.860698 7 C 2.680415 3.380217 2.718384 3.047672 3.850336 8 H 3.384035 4.092068 3.070676 3.906098 4.817538 9 C 3.038477 3.913900 3.250535 2.741522 3.449957 10 H 3.881870 4.853184 3.879887 3.493865 4.256557 11 C 2.912404 3.676433 3.507780 2.095606 2.424589 12 H 2.999341 3.456810 3.838974 2.312661 2.238072 13 H 3.706710 4.512602 4.254256 2.592301 2.745145 14 C 2.113827 2.386492 2.460363 2.864751 3.466323 15 H 2.618506 2.584953 2.721325 3.692690 4.294584 16 H 2.296958 2.301560 3.041079 2.753100 2.997743 6 7 8 9 10 6 H 0.000000 7 C 3.420856 0.000000 8 H 4.107657 1.102095 0.000000 9 C 2.847878 1.385694 2.125988 0.000000 10 H 3.268641 2.146570 2.416422 1.102884 0.000000 11 C 2.337056 2.424103 3.385246 1.386529 2.140246 12 H 2.937528 2.810715 3.889960 2.181309 3.102969 13 H 2.458598 3.399102 4.245975 2.145673 2.435548 14 C 3.618051 1.383857 2.164600 2.417181 3.398236 15 H 4.451918 2.158717 2.502456 3.409326 4.292044 16 H 3.696954 2.187786 3.148911 2.762077 3.853445 11 12 13 14 15 11 C 0.000000 12 H 1.097231 0.000000 13 H 1.101961 1.840089 0.000000 14 C 2.844542 2.748649 3.934493 0.000000 15 H 3.939429 3.805227 5.023581 1.099406 0.000000 16 H 2.671989 2.160879 3.737428 1.102746 1.843738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475187 -0.602489 0.324448 2 1 0 -2.101730 -1.205697 -0.349010 3 1 0 -1.293350 -1.041748 1.317676 4 6 0 -1.413176 0.778003 0.182170 5 1 0 -1.930597 1.252875 -0.666921 6 1 0 -1.287486 1.413264 1.071723 7 6 0 1.197680 -0.792326 0.258349 8 1 0 1.747895 -1.353976 1.030634 9 6 0 1.320056 0.587812 0.278147 10 1 0 1.961132 1.052972 1.045610 11 6 0 0.479836 1.409626 -0.457457 12 1 0 0.154424 1.158973 -1.474903 13 1 0 0.483266 2.491801 -0.249603 14 6 0 0.266440 -1.425519 -0.545966 15 1 0 0.124077 -2.513644 -0.479554 16 1 0 -0.111524 -0.985459 -1.483803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3812254 3.8751329 2.4504435 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 142.2301188512 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 0.002554 -0.007049 0.039566 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113718056521 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003327000 -0.001192911 -0.001001166 2 1 -0.000060327 -0.000520795 -0.000712144 3 1 0.000359833 0.001195695 -0.001191514 4 6 -0.000883619 -0.002295499 0.000336257 5 1 -0.000985632 -0.000553462 0.000309626 6 1 0.000294305 0.000436980 0.000969214 7 6 -0.002232943 0.005185260 -0.002794431 8 1 -0.000431493 0.003340199 -0.002466110 9 6 0.004839425 -0.008566303 0.005572132 10 1 -0.001117399 0.000415228 -0.000504094 11 6 0.002892980 0.000293208 -0.000311205 12 1 -0.000483150 0.002344742 -0.003423578 13 1 0.000407519 0.001307158 0.001150058 14 6 0.004983355 0.001233685 0.007071243 15 1 -0.000325881 -0.000964227 0.002343546 16 1 -0.003929973 -0.001658957 -0.005347834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008566303 RMS 0.002782105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021271498 RMS 0.005187500 Search for a saddle point. Step number 21 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15150 -0.00593 0.01410 0.01854 0.02491 Eigenvalues --- 0.03044 0.03304 0.03781 0.04155 0.04586 Eigenvalues --- 0.04829 0.06317 0.08399 0.09760 0.10295 Eigenvalues --- 0.10620 0.11614 0.11897 0.13419 0.13804 Eigenvalues --- 0.14363 0.16658 0.17525 0.22386 0.31235 Eigenvalues --- 0.32322 0.32538 0.34094 0.34457 0.36355 Eigenvalues --- 0.39136 0.39996 0.41252 0.41716 0.42087 Eigenvalues --- 0.45280 0.64176 0.70797 0.84346 1.03772 Eigenvalues --- 1.06822 1.82075 Eigenvectors required to have negative eigenvalues: A22 D17 D18 D15 D23 1 -0.56220 0.29818 -0.28679 0.25133 0.25105 D3 D20 R4 D11 A20 1 0.22536 -0.19348 0.18583 0.18491 -0.14444 RFO step: Lambda0=1.204039636D-03 Lambda=-6.79230825D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11922708 RMS(Int)= 0.02315076 Iteration 2 RMS(Cart)= 0.05320145 RMS(Int)= 0.00254665 Iteration 3 RMS(Cart)= 0.00167187 RMS(Int)= 0.00205113 Iteration 4 RMS(Cart)= 0.00000519 RMS(Int)= 0.00205113 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00205113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07867 -0.00034 0.00000 0.00822 0.00822 2.08689 R2 2.08086 -0.00084 0.00000 -0.00289 -0.00289 2.07797 R3 2.62519 0.00145 0.00000 0.01238 0.01238 2.63756 R4 4.34062 -0.00113 0.00000 -0.16791 -0.16791 4.17271 R5 2.08229 -0.00098 0.00000 0.00286 0.00286 2.08515 R6 2.07927 0.00017 0.00000 0.00240 0.00240 2.08167 R7 2.08266 0.00039 0.00000 0.00200 0.00200 2.08466 R8 2.61858 0.00605 0.00000 -0.00096 -0.00096 2.61762 R9 2.61511 -0.00599 0.00000 0.00947 0.00947 2.62458 R10 2.08415 0.00032 0.00000 -0.00247 -0.00247 2.08168 R11 2.62016 0.00187 0.00000 0.01196 0.01196 2.63212 R12 2.07347 0.00279 0.00000 0.00005 0.00005 2.07351 R13 2.08240 -0.00090 0.00000 0.00270 0.00270 2.08510 R14 2.07758 -0.00061 0.00000 0.00120 0.00120 2.07877 R15 2.08389 -0.00424 0.00000 0.00244 0.00244 2.08633 A1 2.01257 0.00004 0.00000 -0.00852 -0.01143 2.00115 A2 2.10327 0.00208 0.00000 -0.05127 -0.04754 2.05573 A3 1.33332 -0.00223 0.00000 -0.10340 -0.09999 1.23333 A4 2.07308 -0.00203 0.00000 0.04450 0.04302 2.11610 A5 2.14783 -0.00209 0.00000 -0.05862 -0.06545 2.08238 A6 1.62939 0.00462 0.00000 0.14847 0.14543 1.77482 A7 2.07855 0.00116 0.00000 -0.01287 -0.01323 2.06532 A8 2.08982 -0.00117 0.00000 -0.02324 -0.02360 2.06623 A9 2.01286 -0.00019 0.00000 0.01750 0.01708 2.02994 A10 2.04146 0.01138 0.00000 0.00768 0.00747 2.04893 A11 2.10605 0.00430 0.00000 -0.01996 -0.02010 2.08595 A12 2.12170 -0.01616 0.00000 0.00684 0.00667 2.12836 A13 2.07299 0.00385 0.00000 0.00132 0.00126 2.07425 A14 2.12850 -0.01071 0.00000 -0.01973 -0.01979 2.10871 A15 2.06172 0.00697 0.00000 0.02231 0.02226 2.08398 A16 2.13682 -0.00453 0.00000 0.01675 0.01663 2.15345 A17 2.07158 0.00260 0.00000 -0.00286 -0.00297 2.06861 A18 1.98250 0.00159 0.00000 -0.00293 -0.00306 1.97944 A19 2.10005 0.00600 0.00000 0.01672 0.01605 2.11611 A20 2.14403 -0.01256 0.00000 0.04313 0.04235 2.18638 A21 1.98445 0.00693 0.00000 -0.03875 -0.03964 1.94481 A22 1.15983 -0.02127 0.00000 0.03099 0.03099 1.19082 D1 -0.09087 0.00002 0.00000 0.18178 0.18366 0.09279 D2 2.55936 -0.00048 0.00000 0.14479 0.14679 2.70615 D3 -2.75865 -0.00019 0.00000 0.21963 0.22302 -2.53563 D4 -0.10842 -0.00069 0.00000 0.18264 0.18615 0.07773 D5 1.23863 -0.00001 0.00000 0.15374 0.14829 1.38692 D6 -2.39433 -0.00052 0.00000 0.11675 0.11142 -2.28291 D7 -2.04026 -0.00259 0.00000 -0.29142 -0.29719 -2.33744 D8 -0.09333 -0.00388 0.00000 -0.36387 -0.35808 -0.45141 D9 2.13808 -0.00377 0.00000 -0.20968 -0.20970 1.92837 D10 0.01215 -0.00048 0.00000 -0.02632 -0.02624 -0.01409 D11 -2.91197 -0.00199 0.00000 -0.05009 -0.04992 -2.96190 D12 2.97590 -0.00288 0.00000 -0.06268 -0.06285 2.91305 D13 0.05178 -0.00438 0.00000 -0.08645 -0.08653 -0.03475 D14 -0.08784 0.00184 0.00000 0.14500 0.14552 0.05768 D15 -2.85811 -0.00091 0.00000 0.08394 0.08370 -2.77441 D16 -3.04508 0.00372 0.00000 0.17978 0.18003 -2.86505 D17 0.46784 0.00097 0.00000 0.11872 0.11821 0.58604 D18 -0.69337 -0.00077 0.00000 0.01139 0.01147 -0.68190 D19 2.92554 -0.00045 0.00000 -0.01426 -0.01423 2.91131 D20 2.66435 -0.00191 0.00000 -0.00977 -0.00980 2.65455 D21 0.00007 -0.00159 0.00000 -0.03542 -0.03549 -0.03542 D22 -1.67790 0.00661 0.00000 -0.05796 -0.05859 -1.73649 D23 1.81280 0.00387 0.00000 -0.12479 -0.12416 1.68864 Item Value Threshold Converged? Maximum Force 0.021271 0.000450 NO RMS Force 0.005187 0.000300 NO Maximum Displacement 0.417020 0.001800 NO RMS Displacement 0.154453 0.001200 NO Predicted change in Energy=-4.125205D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439059 1.636431 1.572540 2 1 0 1.157393 2.413885 1.257719 3 1 0 -0.343681 1.986740 2.260839 4 6 0 0.880181 0.312370 1.591522 5 1 0 1.944265 0.111789 1.379367 6 1 0 0.373863 -0.398729 2.263415 7 6 0 -1.612066 0.870598 -0.054061 8 1 0 -2.682838 1.019095 0.165816 9 6 0 -1.132799 -0.428956 -0.040121 10 1 0 -1.827802 -1.249170 0.200083 11 6 0 0.235078 -0.685736 -0.095218 12 1 0 0.931981 -0.114026 -0.720873 13 1 0 0.589803 -1.704131 0.138247 14 6 0 -0.760705 1.967581 -0.081894 15 1 0 -1.122421 2.976934 0.163979 16 1 0 0.216963 2.002981 -0.593571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104332 0.000000 3 H 1.099616 1.855242 0.000000 4 C 1.395738 2.145841 2.179298 0.000000 5 H 2.151161 2.435901 3.086606 1.103412 0.000000 6 H 2.150217 3.088064 2.491052 1.101572 1.873055 7 C 2.727535 3.431093 2.865891 3.038232 3.908708 8 H 3.479400 4.229073 3.285896 3.902205 4.868880 9 C 3.055690 3.874417 3.428223 2.695164 3.431570 10 H 3.917779 4.842308 4.113447 3.421648 4.179881 11 C 2.866267 3.505531 3.609445 2.063362 2.394111 12 H 2.926913 3.218069 3.864083 2.351950 2.342375 13 H 3.638581 4.305047 4.358821 2.502519 2.583120 14 C 2.070326 2.381774 2.379637 2.869242 3.591116 15 H 2.493835 2.590529 2.446168 3.626043 4.369300 16 H 2.208105 2.116725 2.908993 2.841242 3.233059 6 7 8 9 10 6 H 0.000000 7 C 3.305420 0.000000 8 H 3.969076 1.103155 0.000000 9 C 2.752675 1.385184 2.131170 0.000000 10 H 3.134951 2.145821 2.424312 1.101579 0.000000 11 C 2.380081 2.415743 3.389517 1.392860 2.158734 12 H 3.049349 2.808256 3.890642 2.196798 3.122997 13 H 2.503407 3.393293 4.257570 2.150638 2.460818 14 C 3.519537 1.388870 2.157680 2.425611 3.400837 15 H 4.247540 2.173463 2.503605 3.412016 4.284719 16 H 3.735666 2.217817 3.154924 2.835927 3.922682 11 12 13 14 15 11 C 0.000000 12 H 1.097255 0.000000 13 H 1.103387 1.839458 0.000000 14 C 2.834052 2.758001 3.918393 0.000000 15 H 3.914733 3.815438 4.984450 1.100039 0.000000 16 H 2.734572 2.238119 3.797005 1.104039 1.821103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490134 -0.587599 0.239087 2 1 0 -2.090868 -1.028254 -0.576077 3 1 0 -1.455359 -1.188136 1.159576 4 6 0 -1.363413 0.801884 0.276003 5 1 0 -1.937882 1.399675 -0.452111 6 1 0 -1.152286 1.282961 1.244224 7 6 0 1.230624 -0.779575 0.247486 8 1 0 1.823318 -1.331961 0.996173 9 6 0 1.324269 0.602424 0.253887 10 1 0 1.967431 1.088048 1.004879 11 6 0 0.455495 1.380097 -0.508029 12 1 0 0.126931 1.104806 -1.518093 13 1 0 0.411118 2.465213 -0.313047 14 6 0 0.251847 -1.446468 -0.477918 15 1 0 0.018237 -2.503639 -0.283235 16 1 0 -0.162762 -1.113294 -1.445387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4170965 3.9014615 2.4527155 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 142.3519222316 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001138 -0.005430 0.003438 Ang= 0.75 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) = 0.113358942957 A.U. after 14 cycles NFock= 13 Conv=0.55D-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 -0.006555273 0.007484132 -0.008190578 2 1 -0.000084870 0.000393595 0.003256206 3 1 0.000483069 -0.002376198 0.001124776 4 6 -0.006096147 -0.010757745 -0.009106261 5 1 -0.002099619 -0.001323080 0.000501697 6 1 0.002718043 -0.000062725 0.001190755 7 6 -0.002670465 -0.003088249 0.002090807 8 1 -0.000036999 0.002269062 -0.002003658 9 6 0.000216393 0.004859928 -0.001636288 10 1 0.000057236 -0.000403871 -0.001414029 11 6 0.011044278 0.000753015 0.017449222 12 1 -0.002640090 0.002861306 -0.003692105 13 1 -0.000875701 0.000328009 -0.001904081 14 6 0.019339058 0.005445178 0.017136116 15 1 -0.005705840 -0.000916989 -0.002887695 16 1 -0.007093072 -0.005465367 -0.011914883 ------------------------------------------------------------------- Cartesian Forces: Max 0.019339058 RMS 0.006316669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036066447 RMS 0.011153051 Search for a saddle point. Step number 22 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 17 18 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10967 0.00878 0.01554 0.02027 0.02537 Eigenvalues --- 0.02850 0.03305 0.03775 0.04075 0.04516 Eigenvalues --- 0.04756 0.06187 0.08234 0.09764 0.10297 Eigenvalues --- 0.10768 0.11327 0.12022 0.13301 0.13799 Eigenvalues --- 0.14490 0.15907 0.17796 0.22413 0.30570 Eigenvalues --- 0.31990 0.32403 0.33956 0.34248 0.37052 Eigenvalues --- 0.39106 0.40011 0.41258 0.41782 0.42133 Eigenvalues --- 0.45289 0.65053 0.70823 0.86128 1.03913 Eigenvalues --- 1.06820 1.84534 Eigenvectors required to have negative eigenvalues: D3 A22 D18 D20 R4 1 0.42400 -0.40153 -0.35381 -0.26879 -0.25082 A5 D17 D1 D6 D5 1 0.22268 0.19409 0.17958 -0.17273 0.15904 RFO step: Lambda0=1.099147844D-02 Lambda=-1.25778316D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06929216 RMS(Int)= 0.00300311 Iteration 2 RMS(Cart)= 0.00395100 RMS(Int)= 0.00087095 Iteration 3 RMS(Cart)= 0.00000745 RMS(Int)= 0.00087093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08689 -0.00071 0.00000 -0.00790 -0.00790 2.07899 R2 2.07797 -0.00040 0.00000 -0.00117 -0.00117 2.07680 R3 2.63756 0.00969 0.00000 -0.01550 -0.01550 2.62207 R4 4.17271 -0.01108 0.00000 0.20577 0.20577 4.37848 R5 2.08515 -0.00188 0.00000 -0.00736 -0.00736 2.07778 R6 2.08167 -0.00048 0.00000 -0.00474 -0.00474 2.07693 R7 2.08466 -0.00006 0.00000 -0.00206 -0.00206 2.08260 R8 2.61762 -0.00509 0.00000 0.01792 0.01792 2.63554 R9 2.62458 -0.00893 0.00000 -0.01054 -0.01054 2.61405 R10 2.08168 -0.00004 0.00000 -0.00058 -0.00058 2.08111 R11 2.63212 0.00620 0.00000 -0.01547 -0.01547 2.61665 R12 2.07351 0.00192 0.00000 0.00556 0.00556 2.07907 R13 2.08510 -0.00099 0.00000 -0.00674 -0.00674 2.07836 R14 2.07877 0.00039 0.00000 0.00181 0.00181 2.08059 R15 2.08633 -0.00625 0.00000 -0.01150 -0.01150 2.07483 A1 2.00115 -0.00080 0.00000 0.01127 0.01143 2.01257 A2 2.05573 0.00437 0.00000 0.03177 0.03135 2.08708 A3 1.23333 0.00781 0.00000 0.04810 0.04876 1.28209 A4 2.11610 -0.00135 0.00000 -0.00551 -0.00871 2.10739 A5 2.08238 0.01079 0.00000 -0.06437 -0.06634 2.01604 A6 1.77482 -0.01828 0.00000 -0.02630 -0.02803 1.74679 A7 2.06532 0.00151 0.00000 0.02027 0.01851 2.08383 A8 2.06623 0.00073 0.00000 0.02162 0.01986 2.08609 A9 2.02994 -0.00233 0.00000 0.00765 0.00573 2.03566 A10 2.04893 0.01455 0.00000 0.02457 0.02443 2.07336 A11 2.08595 0.01377 0.00000 -0.00925 -0.00945 2.07649 A12 2.12836 -0.02959 0.00000 -0.00874 -0.00892 2.11945 A13 2.07425 0.00695 0.00000 -0.00622 -0.00629 2.06796 A14 2.10871 -0.01282 0.00000 -0.00017 -0.00023 2.10849 A15 2.08398 0.00496 0.00000 0.00979 0.00974 2.09372 A16 2.15345 -0.00710 0.00000 -0.03320 -0.03336 2.12008 A17 2.06861 0.00205 0.00000 0.03193 0.03176 2.10037 A18 1.97944 0.00320 0.00000 0.01640 0.01622 1.99566 A19 2.11611 0.00795 0.00000 -0.03103 -0.03205 2.08406 A20 2.18638 -0.01787 0.00000 -0.01962 -0.02080 2.16559 A21 1.94481 0.00923 0.00000 0.02908 0.02770 1.97250 A22 1.19082 -0.03607 0.00000 -0.02938 -0.02938 1.16144 D1 0.09279 0.00110 0.00000 -0.11721 -0.11717 -0.02437 D2 2.70615 0.00022 0.00000 -0.01604 -0.01554 2.69061 D3 -2.53563 -0.00353 0.00000 -0.20192 -0.20199 -2.73761 D4 0.07773 -0.00441 0.00000 -0.10075 -0.10036 -0.02263 D5 1.38692 0.00129 0.00000 -0.07354 -0.07419 1.31272 D6 -2.28291 0.00041 0.00000 0.02764 0.02743 -2.25548 D7 -2.33744 -0.00284 0.00000 0.11159 0.11216 -2.22529 D8 -0.45141 -0.00206 0.00000 0.15956 0.15711 -0.29430 D9 1.92837 -0.01325 0.00000 0.06729 0.06918 1.99755 D10 -0.01409 0.00574 0.00000 -0.02101 -0.02122 -0.03531 D11 -2.96190 0.01051 0.00000 -0.04216 -0.04228 -3.00417 D12 2.91305 0.00101 0.00000 0.01296 0.01307 2.92613 D13 -0.03475 0.00578 0.00000 -0.00819 -0.00798 -0.04273 D14 0.05768 0.00792 0.00000 -0.04808 -0.04767 0.01000 D15 -2.77441 0.00909 0.00000 0.03800 0.03730 -2.73711 D16 -2.86505 0.01280 0.00000 -0.08677 -0.08607 -2.95112 D17 0.58604 0.01398 0.00000 -0.00069 -0.00109 0.58495 D18 -0.68190 -0.00402 0.00000 0.11833 0.11840 -0.56350 D19 2.91131 -0.00006 0.00000 0.07378 0.07380 2.98511 D20 2.65455 0.00057 0.00000 0.09883 0.09881 2.75336 D21 -0.03542 0.00453 0.00000 0.05429 0.05421 0.01879 D22 -1.73649 0.03298 0.00000 0.01464 0.01387 -1.72261 D23 1.68864 0.03370 0.00000 0.10188 0.10264 1.79128 Item Value Threshold Converged? Maximum Force 0.036066 0.000450 NO RMS Force 0.011153 0.000300 NO Maximum Displacement 0.234712 0.001800 NO RMS Displacement 0.069147 0.001200 NO Predicted change in Energy=-1.161335D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446276 1.616155 1.621190 2 1 0 1.129669 2.435834 1.353914 3 1 0 -0.419561 1.906713 2.232495 4 6 0 0.913583 0.309700 1.628836 5 1 0 1.956442 0.107896 1.344836 6 1 0 0.424308 -0.436774 2.270181 7 6 0 -1.603606 0.890523 -0.034962 8 1 0 -2.669198 1.076030 0.176346 9 6 0 -1.130398 -0.420969 -0.000893 10 1 0 -1.831900 -1.225596 0.269801 11 6 0 0.224610 -0.688743 -0.098722 12 1 0 0.894684 -0.050715 -0.694000 13 1 0 0.603843 -1.706329 0.075370 14 6 0 -0.739284 1.967456 -0.116594 15 1 0 -1.127940 2.985638 0.039775 16 1 0 0.214742 1.950838 -0.659783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100153 0.000000 3 H 1.098995 1.857953 0.000000 4 C 1.387538 2.154698 2.166132 0.000000 5 H 2.152166 2.470411 3.109513 1.099516 0.000000 6 H 2.153181 3.096604 2.491077 1.099061 1.870926 7 C 2.733386 3.433330 2.752447 3.072755 3.897472 8 H 3.476419 4.203228 3.158901 3.941232 4.868182 9 C 3.044163 3.886480 3.303243 2.714360 3.408704 10 H 3.884828 4.832418 3.957048 3.426629 4.157576 11 C 2.884405 3.562621 3.547664 2.110931 2.391179 12 H 2.887842 3.229876 3.758076 2.350707 2.304200 13 H 3.667872 4.366770 4.330660 2.563897 2.594702 14 C 2.132805 2.423790 2.371525 2.920044 3.586179 15 H 2.618112 2.669465 2.544386 3.722039 4.415653 16 H 2.316994 2.264352 2.961345 2.901636 3.232406 6 7 8 9 10 6 H 0.000000 7 C 3.344822 0.000000 8 H 4.030198 1.102066 0.000000 9 C 2.752296 1.394668 2.154141 0.000000 10 H 3.116767 2.150106 2.450976 1.101274 0.000000 11 C 2.390621 2.416717 3.400619 1.384672 2.157140 12 H 3.025998 2.749857 3.837748 2.172197 3.121460 13 H 2.541888 3.410080 4.297035 2.159990 2.490332 14 C 3.582033 1.383294 2.145931 2.423001 3.396865 15 H 4.370021 2.149733 2.457790 3.406851 4.275858 16 H 3.785406 2.195692 3.127541 2.805175 3.891350 11 12 13 14 15 11 C 0.000000 12 H 1.100198 0.000000 13 H 1.099821 1.848668 0.000000 14 C 2.825740 2.660125 3.916317 0.000000 15 H 3.917863 3.721407 5.001489 1.100999 0.000000 16 H 2.698570 2.114168 3.750563 1.097951 1.833845 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372942 -0.842493 0.260129 2 1 0 -1.874280 -1.450147 -0.507826 3 1 0 -1.116551 -1.374595 1.186910 4 6 0 -1.531669 0.535923 0.254319 5 1 0 -2.138733 1.005942 -0.532759 6 1 0 -1.420196 1.097901 1.192238 7 6 0 1.344272 -0.545927 0.273881 8 1 0 2.015762 -1.001364 1.019688 9 6 0 1.165725 0.837207 0.286599 10 1 0 1.676669 1.425623 1.064742 11 6 0 0.213282 1.436755 -0.520068 12 1 0 -0.049482 1.021494 -1.504420 13 1 0 -0.024256 2.503901 -0.400154 14 6 0 0.548146 -1.369016 -0.502139 15 1 0 0.592381 -2.459222 -0.354855 16 1 0 0.137801 -1.084220 -1.479894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3878130 3.8359703 2.4431768 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 142.1331557247 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995459 0.003429 0.006946 -0.094876 Ang= 10.92 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) = 0.112339772024 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 0.002130519 -0.005098005 0.002408383 2 1 -0.000808339 0.000094944 -0.000754914 3 1 0.000898374 -0.000730197 0.001614427 4 6 -0.004582527 0.008501846 0.000348324 5 1 0.000119893 -0.001107331 0.001054040 6 1 0.001225312 -0.000710013 0.000147328 7 6 0.002803137 0.006972056 0.000303297 8 1 -0.000059938 -0.000566081 0.000205211 9 6 0.005992895 -0.003190368 -0.001288194 10 1 0.000184385 -0.000491229 -0.000746101 11 6 -0.002802676 -0.001513802 0.000371503 12 1 -0.000655088 0.000236651 -0.001380780 13 1 -0.000930182 0.000426684 0.000287694 14 6 -0.002853108 0.001585777 -0.000326757 15 1 -0.000199446 -0.000806139 0.001107280 16 1 -0.000463213 -0.003604794 -0.003350739 ------------------------------------------------------------------- Cartesian Forces: Max 0.008501846 RMS 0.002482100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007375641 RMS 0.002350350 Search for a saddle point. Step number 23 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17264 0.00826 0.01333 0.01758 0.02551 Eigenvalues --- 0.02886 0.03325 0.03624 0.04196 0.04836 Eigenvalues --- 0.04996 0.06331 0.08052 0.09689 0.10442 Eigenvalues --- 0.10597 0.11547 0.12307 0.12997 0.13761 Eigenvalues --- 0.14845 0.15659 0.17953 0.22320 0.31025 Eigenvalues --- 0.32122 0.32435 0.34012 0.34417 0.37734 Eigenvalues --- 0.39164 0.40208 0.41267 0.41786 0.42184 Eigenvalues --- 0.45318 0.66176 0.71007 0.87459 1.03974 Eigenvalues --- 1.07495 1.85306 Eigenvectors required to have negative eigenvalues: A22 D3 D18 R4 D17 1 0.41348 -0.36478 0.34995 0.26245 -0.24267 D20 D2 A5 D15 D6 1 0.23613 0.20005 -0.19596 -0.19312 0.18142 RFO step: Lambda0=7.191269979D-05 Lambda=-9.53956636D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02372126 RMS(Int)= 0.00039097 Iteration 2 RMS(Cart)= 0.00126630 RMS(Int)= 0.00005563 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00005563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 -0.00025 0.00000 -0.00001 -0.00001 2.07898 R2 2.07680 0.00000 0.00000 0.00246 0.00246 2.07926 R3 2.62207 -0.00738 0.00000 -0.00490 -0.00490 2.61717 R4 4.37848 0.00450 0.00000 0.05645 0.05645 4.43493 R5 2.07778 0.00004 0.00000 0.00140 0.00140 2.07919 R6 2.07693 0.00002 0.00000 0.00020 0.00020 2.07713 R7 2.08260 0.00000 0.00000 -0.00074 -0.00074 2.08186 R8 2.63554 0.00480 0.00000 0.01166 0.01166 2.64720 R9 2.61405 -0.00442 0.00000 -0.00295 -0.00295 2.61110 R10 2.08111 0.00006 0.00000 0.00069 0.00069 2.08180 R11 2.61665 -0.00408 0.00000 -0.00412 -0.00412 2.61254 R12 2.07907 0.00049 0.00000 0.00130 0.00130 2.08037 R13 2.07836 -0.00067 0.00000 -0.00226 -0.00226 2.07610 R14 2.08059 -0.00052 0.00000 -0.00233 -0.00233 2.07825 R15 2.07483 -0.00197 0.00000 0.00231 0.00231 2.07713 A1 2.01257 0.00031 0.00000 0.00114 0.00091 2.01348 A2 2.08708 0.00119 0.00000 0.00617 0.00617 2.09325 A3 1.28209 -0.00181 0.00000 0.01302 0.01302 1.29510 A4 2.10739 -0.00192 0.00000 -0.01555 -0.01554 2.09185 A5 2.01604 0.00099 0.00000 0.02862 0.02860 2.04464 A6 1.74679 0.00214 0.00000 -0.01506 -0.01503 1.73176 A7 2.08383 0.00088 0.00000 0.00659 0.00659 2.09043 A8 2.08609 0.00089 0.00000 0.00780 0.00780 2.09389 A9 2.03566 -0.00182 0.00000 -0.01633 -0.01633 2.01933 A10 2.07336 -0.00097 0.00000 -0.00549 -0.00551 2.06785 A11 2.07649 -0.00045 0.00000 0.01000 0.00999 2.08648 A12 2.11945 0.00165 0.00000 -0.00272 -0.00273 2.11671 A13 2.06796 -0.00096 0.00000 -0.00261 -0.00262 2.06534 A14 2.10849 0.00280 0.00000 0.00465 0.00465 2.11314 A15 2.09372 -0.00165 0.00000 -0.00242 -0.00242 2.09130 A16 2.12008 -0.00101 0.00000 -0.00922 -0.00923 2.11086 A17 2.10037 -0.00058 0.00000 -0.00211 -0.00212 2.09825 A18 1.99566 0.00113 0.00000 0.00885 0.00884 2.00450 A19 2.08406 0.00102 0.00000 0.00871 0.00866 2.09272 A20 2.16559 -0.00550 0.00000 -0.02814 -0.02819 2.13740 A21 1.97250 0.00450 0.00000 0.01370 0.01364 1.98615 A22 1.16144 -0.00433 0.00000 -0.03147 -0.03147 1.12997 D1 -0.02437 0.00028 0.00000 0.00758 0.00761 -0.01676 D2 2.69061 -0.00028 0.00000 -0.00143 -0.00139 2.68921 D3 -2.73761 0.00133 0.00000 0.02925 0.02927 -2.70834 D4 -0.02263 0.00077 0.00000 0.02024 0.02027 -0.00236 D5 1.31272 -0.00058 0.00000 0.01471 0.01464 1.32737 D6 -2.25548 -0.00115 0.00000 0.00570 0.00564 -2.24985 D7 -2.22529 0.00019 0.00000 0.02282 0.02261 -2.20268 D8 -0.29430 -0.00032 0.00000 0.02534 0.02558 -0.26872 D9 1.99755 -0.00046 0.00000 0.01217 0.01214 2.00969 D10 -0.03531 -0.00110 0.00000 0.02039 0.02042 -0.01489 D11 -3.00417 -0.00219 0.00000 0.02319 0.02321 -2.98096 D12 2.92613 0.00030 0.00000 0.03295 0.03293 2.95906 D13 -0.04273 -0.00079 0.00000 0.03575 0.03573 -0.00700 D14 0.01000 -0.00119 0.00000 -0.00477 -0.00474 0.00527 D15 -2.73711 -0.00231 0.00000 0.00964 0.00965 -2.72746 D16 -2.95112 -0.00253 0.00000 -0.01579 -0.01581 -2.96693 D17 0.58495 -0.00365 0.00000 -0.00139 -0.00142 0.58353 D18 -0.56350 -0.00055 0.00000 -0.00478 -0.00477 -0.56827 D19 2.98511 0.00053 0.00000 0.00038 0.00038 2.98549 D20 2.75336 -0.00173 0.00000 -0.00194 -0.00193 2.75143 D21 0.01879 -0.00065 0.00000 0.00322 0.00322 0.02201 D22 -1.72261 -0.00441 0.00000 -0.01618 -0.01618 -1.73880 D23 1.79128 -0.00493 0.00000 -0.00230 -0.00230 1.78899 Item Value Threshold Converged? Maximum Force 0.007376 0.000450 NO RMS Force 0.002350 0.000300 NO Maximum Displacement 0.070081 0.001800 NO RMS Displacement 0.023972 0.001200 NO Predicted change in Energy=-4.474741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441720 1.630609 1.622045 2 1 0 1.127572 2.446595 1.349837 3 1 0 -0.409033 1.921753 2.256169 4 6 0 0.895109 0.322043 1.634883 5 1 0 1.936717 0.101978 1.357043 6 1 0 0.406322 -0.422141 2.279436 7 6 0 -1.597170 0.891882 -0.019156 8 1 0 -2.659508 1.068035 0.213431 9 6 0 -1.121049 -0.425533 -0.010621 10 1 0 -1.824918 -1.234257 0.242645 11 6 0 0.231250 -0.696179 -0.107193 12 1 0 0.898561 -0.044697 -0.692187 13 1 0 0.603039 -1.718363 0.047373 14 6 0 -0.733619 1.966172 -0.115931 15 1 0 -1.108919 2.987458 0.044079 16 1 0 0.200199 1.922301 -0.694065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100147 0.000000 3 H 1.100299 1.859584 0.000000 4 C 1.384945 2.156157 2.155425 0.000000 5 H 2.154520 2.480322 3.102024 1.100260 0.000000 6 H 2.155736 3.100645 2.481770 1.099168 1.862154 7 C 2.719620 3.422790 2.765756 3.044998 3.873788 8 H 3.452288 4.187340 3.156936 3.900299 4.833880 9 C 3.055416 3.893105 3.339918 2.707664 3.390974 10 H 3.904849 4.846828 4.002425 3.429131 4.144551 11 C 2.906631 3.578178 3.584551 2.124220 2.385300 12 H 2.893272 3.229372 3.777503 2.355793 2.301874 13 H 3.704218 4.395273 4.376473 2.601682 2.609133 14 C 2.124755 2.417295 2.394616 2.901941 3.574292 15 H 2.595283 2.645643 2.553215 3.694756 4.396108 16 H 2.346866 2.304873 3.012481 2.909935 3.245938 6 7 8 9 10 6 H 0.000000 7 C 3.320266 0.000000 8 H 3.986015 1.101675 0.000000 9 C 2.752678 1.400838 2.155876 0.000000 10 H 3.128336 2.154269 2.449070 1.101639 0.000000 11 C 2.408681 2.423388 3.401725 1.382494 2.154006 12 H 3.035672 2.749331 3.836427 2.165270 3.115493 13 H 2.588628 3.414488 4.293694 2.155749 2.483438 14 C 3.569494 1.381732 2.150390 2.425169 3.400331 15 H 4.349498 2.152632 2.473295 3.413451 4.286602 16 H 3.792176 2.178944 3.119493 2.779410 3.865537 11 12 13 14 15 11 C 0.000000 12 H 1.100886 0.000000 13 H 1.098626 1.853494 0.000000 14 C 2.831812 2.653239 3.922897 0.000000 15 H 3.922769 3.710260 5.007551 1.099763 0.000000 16 H 2.683621 2.087294 3.737171 1.099172 1.842065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480454 -0.654766 0.246582 2 1 0 -2.054846 -1.177036 -0.532925 3 1 0 -1.333948 -1.217346 1.180765 4 6 0 -1.434805 0.729352 0.260955 5 1 0 -1.960988 1.301463 -0.517756 6 1 0 -1.254726 1.263042 1.204839 7 6 0 1.237825 -0.729532 0.287777 8 1 0 1.819931 -1.269031 1.051835 9 6 0 1.272099 0.670887 0.287372 10 1 0 1.869182 1.179527 1.060925 11 6 0 0.422054 1.405234 -0.518511 12 1 0 0.102047 1.023223 -1.500149 13 1 0 0.355914 2.495830 -0.403599 14 6 0 0.349517 -1.425634 -0.509427 15 1 0 0.224988 -2.509923 -0.374186 16 1 0 0.035031 -1.062994 -1.498248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656711 3.8490665 2.4481135 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 142.1214478920 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997526 -0.002761 0.002602 0.070202 Ang= -8.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111825154437 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.001208847 -0.004499076 0.003094186 2 1 -0.000851474 -0.000167999 -0.001033564 3 1 0.000479741 0.000091209 -0.000208359 4 6 -0.000075784 0.005003991 0.001299384 5 1 -0.000076315 -0.000345586 0.000478323 6 1 0.000083620 -0.000296140 -0.000402094 7 6 0.002832264 0.000046589 -0.000732056 8 1 0.000111612 -0.000199455 0.000280930 9 6 0.002201896 0.001452637 0.000003345 10 1 0.000095050 -0.000034479 -0.000386899 11 6 -0.003965957 0.000707385 -0.001825107 12 1 0.000219265 -0.000599461 -0.000601550 13 1 0.000074359 0.000492509 0.001113847 14 6 -0.002256821 0.000448443 -0.000610264 15 1 -0.000233123 -0.000441901 0.000879487 16 1 0.000152821 -0.001658666 -0.001349609 ------------------------------------------------------------------- Cartesian Forces: Max 0.005003991 RMS 0.001511335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131357 RMS 0.001476518 Search for a saddle point. Step number 24 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19683 0.00608 0.00963 0.01518 0.02102 Eigenvalues --- 0.02865 0.03345 0.03660 0.04459 0.04739 Eigenvalues --- 0.04947 0.06501 0.08336 0.09726 0.10458 Eigenvalues --- 0.10839 0.11591 0.12312 0.13025 0.13734 Eigenvalues --- 0.15146 0.15866 0.17863 0.22329 0.31061 Eigenvalues --- 0.32163 0.32452 0.34028 0.34383 0.37717 Eigenvalues --- 0.39144 0.40250 0.41266 0.41793 0.42223 Eigenvalues --- 0.45520 0.67053 0.70949 0.88617 1.04292 Eigenvalues --- 1.07850 1.85489 Eigenvectors required to have negative eigenvalues: A22 R4 D18 D3 D17 1 -0.37268 -0.36406 -0.33706 0.32146 0.23112 D20 D2 D6 A5 D15 1 -0.22319 -0.22138 -0.21119 0.18734 0.17821 RFO step: Lambda0=1.086664671D-04 Lambda=-4.60480883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02345925 RMS(Int)= 0.00037839 Iteration 2 RMS(Cart)= 0.00083626 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07898 -0.00040 0.00000 -0.00092 -0.00092 2.07805 R2 2.07926 -0.00047 0.00000 -0.00178 -0.00178 2.07749 R3 2.61717 -0.00413 0.00000 -0.00200 -0.00200 2.61517 R4 4.43493 0.00329 0.00000 0.04120 0.04120 4.47613 R5 2.07919 -0.00012 0.00000 0.00052 0.00052 2.07971 R6 2.07713 -0.00007 0.00000 0.00196 0.00196 2.07908 R7 2.08186 -0.00008 0.00000 -0.00004 -0.00004 2.08183 R8 2.64720 -0.00238 0.00000 -0.00992 -0.00992 2.63728 R9 2.61110 -0.00258 0.00000 0.00116 0.00116 2.61225 R10 2.08180 -0.00012 0.00000 0.00050 0.00050 2.08230 R11 2.61254 -0.00362 0.00000 0.00096 0.00096 2.61350 R12 2.08037 0.00010 0.00000 0.00078 0.00078 2.08115 R13 2.07610 -0.00028 0.00000 0.00093 0.00093 2.07703 R14 2.07825 -0.00020 0.00000 -0.00190 -0.00190 2.07635 R15 2.07713 -0.00013 0.00000 0.00299 0.00299 2.08013 A1 2.01348 0.00004 0.00000 -0.00262 -0.00261 2.01087 A2 2.09325 -0.00027 0.00000 0.00181 0.00181 2.09506 A3 1.29510 -0.00208 0.00000 -0.00300 -0.00300 1.29210 A4 2.09185 0.00001 0.00000 0.00013 0.00013 2.09198 A5 2.04464 -0.00139 0.00000 0.00555 0.00555 2.05019 A6 1.73176 0.00338 0.00000 -0.00123 -0.00123 1.73054 A7 2.09043 0.00036 0.00000 0.00687 0.00684 2.09727 A8 2.09389 0.00029 0.00000 -0.00071 -0.00074 2.09315 A9 2.01933 -0.00057 0.00000 -0.01191 -0.01193 2.00740 A10 2.06785 -0.00057 0.00000 -0.00303 -0.00305 2.06480 A11 2.08648 -0.00062 0.00000 0.00456 0.00453 2.09101 A12 2.11671 0.00124 0.00000 -0.00328 -0.00330 2.11341 A13 2.06534 -0.00033 0.00000 0.00046 0.00045 2.06580 A14 2.11314 0.00057 0.00000 0.00196 0.00196 2.11510 A15 2.09130 -0.00018 0.00000 -0.00323 -0.00323 2.08807 A16 2.11086 0.00056 0.00000 0.00988 0.00988 2.12074 A17 2.09825 -0.00014 0.00000 -0.00500 -0.00500 2.09326 A18 2.00450 -0.00024 0.00000 -0.00350 -0.00350 2.00100 A19 2.09272 -0.00079 0.00000 0.00130 0.00125 2.09397 A20 2.13740 -0.00102 0.00000 -0.02534 -0.02540 2.11200 A21 1.98615 0.00186 0.00000 0.01775 0.01768 2.00382 A22 1.12997 0.00135 0.00000 -0.02380 -0.02380 1.10617 D1 -0.01676 0.00017 0.00000 0.05394 0.05394 0.03718 D2 2.68921 0.00025 0.00000 0.03610 0.03610 2.72532 D3 -2.70834 0.00071 0.00000 0.05629 0.05629 -2.65205 D4 -0.00236 0.00079 0.00000 0.03845 0.03845 0.03608 D5 1.32737 -0.00037 0.00000 0.04986 0.04985 1.37722 D6 -2.24985 -0.00028 0.00000 0.03201 0.03202 -2.21783 D7 -2.20268 0.00100 0.00000 0.02306 0.02307 -2.17961 D8 -0.26872 0.00028 0.00000 0.01818 0.01818 -0.25054 D9 2.00969 0.00214 0.00000 0.02098 0.02098 2.03067 D10 -0.01489 -0.00087 0.00000 0.03826 0.03825 0.02335 D11 -2.98096 -0.00130 0.00000 0.04385 0.04384 -2.93712 D12 2.95906 -0.00065 0.00000 0.02671 0.02672 2.98578 D13 -0.00700 -0.00109 0.00000 0.03230 0.03232 0.02532 D14 0.00527 -0.00101 0.00000 -0.02383 -0.02381 -0.01854 D15 -2.72746 -0.00159 0.00000 -0.00965 -0.00970 -2.73716 D16 -2.96693 -0.00123 0.00000 -0.01144 -0.01139 -2.97832 D17 0.58353 -0.00182 0.00000 0.00275 0.00272 0.58625 D18 -0.56827 -0.00045 0.00000 -0.04227 -0.04227 -0.61054 D19 2.98549 -0.00089 0.00000 -0.04537 -0.04536 2.94013 D20 2.75143 -0.00088 0.00000 -0.03698 -0.03698 2.71445 D21 0.02201 -0.00132 0.00000 -0.04007 -0.04007 -0.01806 D22 -1.73880 -0.00356 0.00000 -0.00439 -0.00445 -1.74325 D23 1.78899 -0.00359 0.00000 0.01180 0.01186 1.80085 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.085946 0.001800 NO RMS Displacement 0.023360 0.001200 NO Predicted change in Energy=-1.827341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438665 1.627234 1.615540 2 1 0 1.120556 2.441640 1.330906 3 1 0 -0.403445 1.924095 2.256877 4 6 0 0.890974 0.319474 1.633639 5 1 0 1.942105 0.094560 1.397597 6 1 0 0.385540 -0.427490 2.263742 7 6 0 -1.595723 0.894692 -0.008728 8 1 0 -2.650973 1.063402 0.258912 9 6 0 -1.117735 -0.416427 -0.021422 10 1 0 -1.820123 -1.231942 0.214761 11 6 0 0.236146 -0.684269 -0.110688 12 1 0 0.910403 -0.049415 -0.706668 13 1 0 0.606832 -1.702992 0.070571 14 6 0 -0.733418 1.969883 -0.114900 15 1 0 -1.105499 2.990421 0.050411 16 1 0 0.181967 1.904789 -0.722761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099659 0.000000 3 H 1.099359 1.856841 0.000000 4 C 1.383888 2.155910 2.153777 0.000000 5 H 2.157989 2.487604 3.096315 1.100535 0.000000 6 H 2.155198 3.105212 2.480423 1.100203 1.856243 7 C 2.704367 3.400859 2.759378 3.035113 3.890268 8 H 3.421141 4.156098 3.127945 3.871523 4.830282 9 C 3.046075 3.873924 3.343486 2.704753 3.411355 10 H 3.903741 4.836175 4.017187 3.430766 4.160898 11 C 2.892044 3.554108 3.580224 2.116359 2.406615 12 H 2.902815 3.225094 3.795200 2.369282 2.347992 13 H 3.674999 4.362378 4.353890 2.571826 2.602911 14 C 2.117925 2.397943 2.395058 2.901704 3.600403 15 H 2.586958 2.626053 2.549201 3.691406 4.414613 16 H 2.368666 2.320928 3.036663 2.927206 3.297109 6 7 8 9 10 6 H 0.000000 7 C 3.292064 0.000000 8 H 3.932240 1.101656 0.000000 9 C 2.735311 1.395589 2.149256 0.000000 10 H 3.116154 2.150088 2.441488 1.101906 0.000000 11 C 2.392941 2.420590 3.395057 1.383004 2.152697 12 H 3.040026 2.767513 3.854103 2.172005 3.114992 13 H 2.546738 3.406685 4.278049 2.153566 2.476447 14 C 3.557724 1.382345 2.153708 2.418866 3.397247 15 H 4.336375 2.153113 2.478984 3.407627 4.285563 16 H 3.794754 2.165714 3.114026 2.751208 3.837498 11 12 13 14 15 11 C 0.000000 12 H 1.101297 0.000000 13 H 1.099118 1.852181 0.000000 14 C 2.825702 2.670188 3.914164 0.000000 15 H 3.915266 3.725270 4.996060 1.098758 0.000000 16 H 2.660975 2.085616 3.718329 1.100755 1.853095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451273 -0.699486 0.240942 2 1 0 -1.995763 -1.238033 -0.548202 3 1 0 -1.300388 -1.262020 1.173348 4 6 0 -1.453845 0.684212 0.263738 5 1 0 -2.028731 1.248576 -0.486046 6 1 0 -1.271109 1.217984 1.208271 7 6 0 1.252504 -0.689293 0.296483 8 1 0 1.825740 -1.202116 1.085190 9 6 0 1.250765 0.706207 0.280821 10 1 0 1.840639 1.238979 1.043971 11 6 0 0.372062 1.412311 -0.520426 12 1 0 0.072549 1.040701 -1.512925 13 1 0 0.253330 2.496164 -0.381766 14 6 0 0.395480 -1.413279 -0.511126 15 1 0 0.300970 -2.499666 -0.376590 16 1 0 0.108610 -1.044597 -1.507841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759291 3.8682404 2.4617693 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 142.2501911381 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.000494 0.000492 -0.015986 Ang= -1.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111766310529 A.U. after 13 cycles NFock= 12 Conv=0.38D-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 -0.000393482 0.000153895 -0.000203462 2 1 0.000350531 0.000131754 -0.000006422 3 1 -0.000404515 0.000119957 0.000003104 4 6 -0.000482746 -0.000987951 -0.000399132 5 1 -0.000669688 0.000125552 -0.001119222 6 1 0.000372211 0.000471592 0.000663740 7 6 -0.000414797 0.000724681 -0.000487683 8 1 -0.000248039 0.000339193 -0.000670845 9 6 0.000570356 -0.001402587 0.000543388 10 1 0.000188027 -0.000147394 0.000126550 11 6 0.001003684 0.000464843 0.000844516 12 1 -0.000514172 -0.000203118 0.000115321 13 1 -0.000164888 -0.000037631 -0.000337424 14 6 0.000404871 -0.000141190 0.000458392 15 1 0.000425360 -0.000025980 0.000746626 16 1 -0.000022714 0.000414384 -0.000277447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402587 RMS 0.000508836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928397 RMS 0.000800725 Search for a saddle point. Step number 25 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.18937 0.00811 0.01234 0.01896 0.02204 Eigenvalues --- 0.02867 0.03353 0.03633 0.04373 0.04671 Eigenvalues --- 0.05033 0.06427 0.08241 0.09657 0.10423 Eigenvalues --- 0.10756 0.11615 0.12278 0.13020 0.13730 Eigenvalues --- 0.15259 0.15738 0.17822 0.22309 0.31034 Eigenvalues --- 0.32139 0.32452 0.34013 0.34405 0.37811 Eigenvalues --- 0.39147 0.40256 0.41267 0.41798 0.42266 Eigenvalues --- 0.45705 0.67355 0.70920 0.89313 1.04460 Eigenvalues --- 1.08099 1.85723 Eigenvectors required to have negative eigenvalues: A22 D18 D3 R4 D17 1 -0.38623 -0.34668 0.34080 -0.32804 0.22686 D20 D2 D6 A5 R8 1 -0.22480 -0.22172 -0.19901 0.19152 -0.17981 RFO step: Lambda0=2.322182339D-05 Lambda=-1.81577378D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143651 RMS(Int)= 0.00011463 Iteration 2 RMS(Cart)= 0.00012775 RMS(Int)= 0.00000451 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07805 0.00032 0.00000 0.00099 0.00099 2.07904 R2 2.07749 0.00034 0.00000 0.00096 0.00096 2.07845 R3 2.61517 0.00010 0.00000 0.00002 0.00002 2.61519 R4 4.47613 -0.00118 0.00000 0.00526 0.00526 4.48139 R5 2.07971 -0.00043 0.00000 -0.00050 -0.00050 2.07921 R6 2.07908 -0.00011 0.00000 -0.00079 -0.00079 2.07829 R7 2.08183 0.00013 0.00000 0.00024 0.00024 2.08207 R8 2.63728 0.00160 0.00000 0.00391 0.00391 2.64119 R9 2.61225 -0.00005 0.00000 -0.00082 -0.00082 2.61144 R10 2.08230 0.00002 0.00000 -0.00027 -0.00027 2.08203 R11 2.61350 0.00023 0.00000 -0.00150 -0.00150 2.61200 R12 2.08115 -0.00049 0.00000 -0.00135 -0.00135 2.07980 R13 2.07703 -0.00008 0.00000 -0.00040 -0.00040 2.07663 R14 2.07635 -0.00006 0.00000 0.00103 0.00103 2.07738 R15 2.08013 -0.00033 0.00000 -0.00044 -0.00044 2.07969 A1 2.01087 -0.00002 0.00000 0.00092 0.00092 2.01179 A2 2.09506 0.00030 0.00000 -0.00084 -0.00084 2.09421 A3 1.29210 0.00013 0.00000 -0.00702 -0.00702 1.28508 A4 2.09198 0.00006 0.00000 0.00138 0.00138 2.09335 A5 2.05019 0.00128 0.00000 0.00107 0.00107 2.05126 A6 1.73054 -0.00193 0.00000 0.00133 0.00133 1.73187 A7 2.09727 -0.00002 0.00000 -0.00193 -0.00194 2.09533 A8 2.09315 -0.00031 0.00000 0.00130 0.00129 2.09444 A9 2.00740 0.00035 0.00000 0.00406 0.00405 2.01145 A10 2.06480 0.00087 0.00000 0.00208 0.00208 2.06688 A11 2.09101 0.00049 0.00000 -0.00322 -0.00322 2.08779 A12 2.11341 -0.00144 0.00000 0.00164 0.00164 2.11505 A13 2.06580 0.00059 0.00000 0.00102 0.00102 2.06681 A14 2.11510 -0.00067 0.00000 -0.00108 -0.00108 2.11402 A15 2.08807 0.00004 0.00000 0.00094 0.00093 2.08900 A16 2.12074 -0.00034 0.00000 -0.00415 -0.00415 2.11659 A17 2.09326 -0.00004 0.00000 0.00107 0.00106 2.09432 A18 2.00100 0.00020 0.00000 0.00152 0.00152 2.00252 A19 2.09397 0.00125 0.00000 0.00073 0.00073 2.09470 A20 2.11200 -0.00137 0.00000 0.01072 0.01071 2.12271 A21 2.00382 0.00016 0.00000 -0.00966 -0.00967 1.99416 A22 1.10617 -0.00136 0.00000 -0.00076 -0.00076 1.10541 D1 0.03718 -0.00011 0.00000 -0.02668 -0.02669 0.01050 D2 2.72532 0.00004 0.00000 -0.01705 -0.01705 2.70827 D3 -2.65205 -0.00095 0.00000 -0.03056 -0.03056 -2.68261 D4 0.03608 -0.00080 0.00000 -0.02092 -0.02092 0.01516 D5 1.37722 -0.00102 0.00000 -0.03408 -0.03408 1.34314 D6 -2.21783 -0.00087 0.00000 -0.02445 -0.02445 -2.24227 D7 -2.17961 -0.00065 0.00000 -0.00919 -0.00919 -2.18879 D8 -0.25054 -0.00076 0.00000 -0.01141 -0.01141 -0.26196 D9 2.03067 -0.00142 0.00000 -0.00781 -0.00781 2.02287 D10 0.02335 0.00031 0.00000 -0.00714 -0.00714 0.01621 D11 -2.93712 0.00056 0.00000 -0.01282 -0.01283 -2.94994 D12 2.98578 -0.00017 0.00000 -0.00427 -0.00427 2.98152 D13 0.02532 0.00008 0.00000 -0.00995 -0.00995 0.01537 D14 -0.01854 0.00109 0.00000 0.01720 0.01721 -0.00133 D15 -2.73716 0.00096 0.00000 0.01459 0.01458 -2.72258 D16 -2.97832 0.00154 0.00000 0.01374 0.01375 -2.96456 D17 0.58625 0.00141 0.00000 0.01114 0.01113 0.59738 D18 -0.61054 -0.00023 0.00000 0.01185 0.01185 -0.59869 D19 2.94013 0.00025 0.00000 0.01595 0.01595 2.95608 D20 2.71445 -0.00003 0.00000 0.00609 0.00609 2.72054 D21 -0.01806 0.00045 0.00000 0.01019 0.01019 -0.00787 D22 -1.74325 0.00177 0.00000 -0.00567 -0.00568 -1.74893 D23 1.80085 0.00137 0.00000 -0.01022 -0.01020 1.79065 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.047601 0.001800 NO RMS Displacement 0.011430 0.001200 NO Predicted change in Energy=-7.976508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436613 1.628215 1.620462 2 1 0 1.116588 2.444191 1.333731 3 1 0 -0.406844 1.923431 2.261665 4 6 0 0.892209 0.321561 1.636586 5 1 0 1.936833 0.098939 1.372408 6 1 0 0.401836 -0.423935 2.279465 7 6 0 -1.594728 0.893573 -0.014307 8 1 0 -2.652483 1.067375 0.240399 9 6 0 -1.118855 -0.420568 -0.019089 10 1 0 -1.823289 -1.234196 0.216840 11 6 0 0.233930 -0.690242 -0.107149 12 1 0 0.906541 -0.051103 -0.699079 13 1 0 0.603021 -1.710862 0.065184 14 6 0 -0.731147 1.967662 -0.115512 15 1 0 -1.100753 2.988583 0.056474 16 1 0 0.186800 1.915032 -0.720288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100181 0.000000 3 H 1.099869 1.858251 0.000000 4 C 1.383898 2.155835 2.155052 0.000000 5 H 2.156589 2.484855 3.100382 1.100268 0.000000 6 H 2.155647 3.103454 2.482822 1.099783 1.858053 7 C 2.708970 3.401891 2.766175 3.039326 3.876383 8 H 3.429524 4.158954 3.140262 3.882064 4.825053 9 C 3.050429 3.877392 3.347107 2.708577 3.397554 10 H 3.907776 4.839510 4.019731 3.436566 4.153445 11 C 2.898441 3.560883 3.585129 2.120775 2.389931 12 H 2.901933 3.225357 3.793385 2.365252 2.318420 13 H 3.687278 4.374635 4.364910 2.585281 2.600628 14 C 2.119550 2.396145 2.399603 2.900824 3.581082 15 H 2.580728 2.616171 2.545374 3.685331 4.394162 16 H 2.371451 2.315925 3.040481 2.931145 3.277223 6 7 8 9 10 6 H 0.000000 7 C 3.314135 0.000000 8 H 3.963668 1.101784 0.000000 9 C 2.756060 1.397657 2.152515 0.000000 10 H 3.140403 2.152458 2.446497 1.101763 0.000000 11 C 2.407289 2.420967 3.397262 1.382210 2.152442 12 H 3.043922 2.760014 3.847112 2.168207 3.112972 13 H 2.568988 3.408740 4.283411 2.153327 2.477335 14 C 3.569215 1.381912 2.151447 2.421416 3.399283 15 H 4.341054 2.153622 2.476437 3.410036 4.287149 16 H 3.809925 2.171550 3.114960 2.766124 3.851793 11 12 13 14 15 11 C 0.000000 12 H 1.100584 0.000000 13 H 1.098905 1.852302 0.000000 14 C 2.827701 2.664205 3.917166 0.000000 15 H 3.916874 3.720186 4.998771 1.099304 0.000000 16 H 2.676866 2.093840 3.733272 1.100523 1.847610 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470086 -0.665800 0.243829 2 1 0 -2.024348 -1.194084 -0.546176 3 1 0 -1.332822 -1.229477 1.178248 4 6 0 -1.440123 0.717667 0.260988 5 1 0 -1.978427 1.290071 -0.509189 6 1 0 -1.264929 1.252262 1.205995 7 6 0 1.237901 -0.719217 0.293522 8 1 0 1.805636 -1.250710 1.073983 9 6 0 1.268068 0.678082 0.283981 10 1 0 1.870960 1.194775 1.047808 11 6 0 0.408686 1.405803 -0.517512 12 1 0 0.098941 1.035729 -1.506648 13 1 0 0.323713 2.493524 -0.386231 14 6 0 0.360721 -1.421484 -0.510876 15 1 0 0.233262 -2.504406 -0.371224 16 1 0 0.077021 -1.057993 -1.510146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718294 3.8598796 2.4560976 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 142.1921918665 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000177 0.000423 0.012029 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111684886877 A.U. after 13 cycles NFock= 12 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 0.000349166 -0.001155001 0.000430465 2 1 -0.000058799 -0.000084059 -0.000085813 3 1 0.000022251 -0.000030773 -0.000205011 4 6 -0.000179908 0.000961668 0.000041838 5 1 -0.000121325 0.000081670 -0.000115075 6 1 0.000068655 0.000142521 -0.000084909 7 6 0.000523397 0.000256260 -0.000504914 8 1 -0.000067295 -0.000030933 -0.000263137 9 6 0.000467635 0.000009869 0.000146120 10 1 0.000079275 -0.000002004 0.000178326 11 6 -0.000705299 0.000059804 -0.000149062 12 1 0.000051155 -0.000034809 -0.000209035 13 1 0.000027135 0.000145358 0.000262535 14 6 -0.000380322 0.000656012 0.000096811 15 1 -0.000132083 -0.000241226 0.000515967 16 1 0.000056362 -0.000734356 -0.000055105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155001 RMS 0.000347885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001198078 RMS 0.000284911 Search for a saddle point. Step number 26 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.20108 0.00770 0.01214 0.01792 0.02274 Eigenvalues --- 0.02866 0.03371 0.03594 0.04464 0.04791 Eigenvalues --- 0.04993 0.06357 0.08194 0.09596 0.10430 Eigenvalues --- 0.10728 0.11639 0.12266 0.13035 0.13723 Eigenvalues --- 0.15422 0.15801 0.17737 0.22262 0.31036 Eigenvalues --- 0.32150 0.32449 0.34002 0.34396 0.37839 Eigenvalues --- 0.39163 0.40281 0.41267 0.41796 0.42284 Eigenvalues --- 0.45766 0.67789 0.70830 0.89903 1.04520 Eigenvalues --- 1.08445 1.85745 Eigenvectors required to have negative eigenvalues: A22 D18 D3 R4 D17 1 -0.38411 -0.34531 0.34434 -0.33382 0.21921 D20 D2 A5 D6 R8 1 -0.21919 -0.21792 0.19188 -0.19179 -0.18166 RFO step: Lambda0=7.025246681D-07 Lambda=-2.82435657D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00840625 RMS(Int)= 0.00002775 Iteration 2 RMS(Cart)= 0.00004561 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07904 -0.00008 0.00000 -0.00015 -0.00015 2.07889 R2 2.07845 -0.00014 0.00000 -0.00028 -0.00028 2.07818 R3 2.61519 -0.00120 0.00000 -0.00032 -0.00032 2.61487 R4 4.48139 0.00000 0.00000 0.00208 0.00208 4.48348 R5 2.07921 -0.00010 0.00000 0.00003 0.00003 2.07924 R6 2.07829 -0.00018 0.00000 -0.00038 -0.00038 2.07791 R7 2.08207 0.00000 0.00000 0.00007 0.00007 2.08214 R8 2.64119 -0.00020 0.00000 0.00062 0.00062 2.64181 R9 2.61144 -0.00059 0.00000 0.00011 0.00011 2.61154 R10 2.08203 -0.00001 0.00000 -0.00002 -0.00002 2.08201 R11 2.61200 -0.00064 0.00000 -0.00004 -0.00004 2.61196 R12 2.07980 0.00012 0.00000 0.00043 0.00043 2.08023 R13 2.07663 -0.00008 0.00000 -0.00010 -0.00010 2.07653 R14 2.07738 -0.00010 0.00000 -0.00014 -0.00014 2.07725 R15 2.07969 0.00019 0.00000 0.00023 0.00023 2.07992 A1 2.01179 0.00002 0.00000 0.00032 0.00031 2.01210 A2 2.09421 -0.00017 0.00000 -0.00034 -0.00033 2.09388 A3 1.28508 -0.00007 0.00000 0.00459 0.00459 1.28967 A4 2.09335 0.00021 0.00000 -0.00006 -0.00006 2.09329 A5 2.05126 -0.00001 0.00000 0.00147 0.00147 2.05273 A6 1.73187 -0.00014 0.00000 -0.00495 -0.00496 1.72691 A7 2.09533 -0.00008 0.00000 -0.00105 -0.00105 2.09428 A8 2.09444 0.00002 0.00000 0.00022 0.00022 2.09466 A9 2.01145 0.00008 0.00000 0.00081 0.00081 2.01226 A10 2.06688 0.00001 0.00000 0.00023 0.00023 2.06711 A11 2.08779 0.00008 0.00000 -0.00022 -0.00022 2.08757 A12 2.11505 -0.00014 0.00000 0.00000 0.00000 2.11506 A13 2.06681 0.00006 0.00000 -0.00085 -0.00085 2.06596 A14 2.11402 -0.00011 0.00000 -0.00043 -0.00044 2.11358 A15 2.08900 0.00003 0.00000 0.00066 0.00065 2.08965 A16 2.11659 0.00000 0.00000 -0.00097 -0.00097 2.11561 A17 2.09432 0.00005 0.00000 0.00036 0.00036 2.09468 A18 2.00252 -0.00001 0.00000 -0.00037 -0.00037 2.00214 A19 2.09470 -0.00005 0.00000 -0.00202 -0.00202 2.09268 A20 2.12271 -0.00054 0.00000 -0.00084 -0.00084 2.12187 A21 1.99416 0.00059 0.00000 0.00285 0.00285 1.99701 A22 1.10541 0.00074 0.00000 0.00025 0.00025 1.10566 D1 0.01050 0.00004 0.00000 -0.00796 -0.00796 0.00254 D2 2.70827 0.00009 0.00000 -0.00781 -0.00781 2.70046 D3 -2.68261 -0.00012 0.00000 -0.00783 -0.00783 -2.69044 D4 0.01516 -0.00007 0.00000 -0.00768 -0.00768 0.00748 D5 1.34314 -0.00013 0.00000 -0.00542 -0.00542 1.33772 D6 -2.24227 -0.00008 0.00000 -0.00527 -0.00527 -2.24755 D7 -2.18879 0.00013 0.00000 0.00853 0.00853 -2.18027 D8 -0.26196 0.00012 0.00000 0.01076 0.01077 -0.25119 D9 2.02287 0.00027 0.00000 0.00756 0.00756 2.03043 D10 0.01621 -0.00017 0.00000 -0.01340 -0.01339 0.00281 D11 -2.94994 -0.00003 0.00000 -0.00940 -0.00940 -2.95934 D12 2.98152 -0.00046 0.00000 -0.01333 -0.01333 2.96819 D13 0.01537 -0.00031 0.00000 -0.00933 -0.00933 0.00603 D14 -0.00133 0.00022 0.00000 0.00642 0.00642 0.00509 D15 -2.72258 0.00007 0.00000 0.00578 0.00578 -2.71679 D16 -2.96456 0.00051 0.00000 0.00631 0.00631 -2.95826 D17 0.59738 0.00036 0.00000 0.00567 0.00567 0.60305 D18 -0.59869 -0.00023 0.00000 -0.00256 -0.00256 -0.60126 D19 2.95608 -0.00033 0.00000 0.00030 0.00030 2.95638 D20 2.72054 -0.00009 0.00000 0.00164 0.00164 2.72218 D21 -0.00787 -0.00019 0.00000 0.00450 0.00450 -0.00338 D22 -1.74893 0.00006 0.00000 -0.00079 -0.00079 -1.74972 D23 1.79065 0.00004 0.00000 -0.00035 -0.00035 1.79029 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.024512 0.001800 NO RMS Displacement 0.008415 0.001200 NO Predicted change in Energy=-1.378942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434319 1.626414 1.623477 2 1 0 1.111392 2.447385 1.344548 3 1 0 -0.413075 1.913170 2.263075 4 6 0 0.896623 0.322236 1.633372 5 1 0 1.941664 0.107065 1.364639 6 1 0 0.412464 -0.428115 2.274964 7 6 0 -1.594773 0.895472 -0.018945 8 1 0 -2.654151 1.071613 0.227428 9 6 0 -1.120563 -0.419624 -0.016816 10 1 0 -1.825522 -1.229954 0.228651 11 6 0 0.231829 -0.691036 -0.105250 12 1 0 0.903082 -0.056558 -0.704120 13 1 0 0.600558 -1.710876 0.072057 14 6 0 -0.728971 1.968175 -0.116570 15 1 0 -1.099170 2.988663 0.056257 16 1 0 0.190565 1.913627 -0.718979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100102 0.000000 3 H 1.099724 1.858246 0.000000 4 C 1.383728 2.155413 2.154741 0.000000 5 H 2.155807 2.483315 3.100645 1.100284 0.000000 6 H 2.155459 3.102044 2.482594 1.099581 1.858376 7 C 2.710911 3.404538 2.764007 3.043978 3.878437 8 H 3.434444 4.161734 3.142372 3.891818 4.831679 9 C 3.048687 3.880036 3.337720 2.709708 3.400449 10 H 3.900162 4.836685 4.001640 3.434037 4.155692 11 C 2.898288 3.567245 3.578653 2.119311 2.391877 12 H 2.910300 3.241939 3.796887 2.367995 2.320602 13 H 3.684025 4.378507 4.354506 2.580485 2.602738 14 C 2.120804 2.398218 2.401151 2.900685 3.576312 15 H 2.581374 2.615198 2.549011 3.685148 4.388866 16 H 2.372553 2.321845 3.042537 2.926533 3.266723 6 7 8 9 10 6 H 0.000000 7 C 3.323086 0.000000 8 H 3.980668 1.101820 0.000000 9 C 2.757264 1.397983 2.152983 0.000000 10 H 3.136706 2.152205 2.446189 1.101752 0.000000 11 C 2.401495 2.420937 3.398013 1.382191 2.152816 12 H 3.041991 2.759548 3.846357 2.167797 3.113230 13 H 2.556102 3.408931 4.284800 2.153483 2.478239 14 C 3.572747 1.381968 2.151389 2.421752 3.398475 15 H 4.345351 2.152376 2.474338 3.409137 4.284162 16 H 3.807452 2.171202 3.114015 2.766975 3.852884 11 12 13 14 15 11 C 0.000000 12 H 1.100812 0.000000 13 H 1.098850 1.852225 0.000000 14 C 2.827485 2.666151 3.916458 0.000000 15 H 3.916354 3.722977 4.997498 1.099232 0.000000 16 H 2.676309 2.095120 3.732405 1.100645 1.849354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458825 -0.688204 0.248863 2 1 0 -2.008671 -1.231544 -0.533872 3 1 0 -1.306118 -1.242345 1.186413 4 6 0 -1.452960 0.695494 0.255756 5 1 0 -2.000088 1.251718 -0.520061 6 1 0 -1.288713 1.240167 1.196730 7 6 0 1.251746 -0.700643 0.289962 8 1 0 1.833845 -1.225171 1.064583 9 6 0 1.256578 0.697326 0.286059 10 1 0 1.844800 1.220980 1.056539 11 6 0 0.386406 1.412034 -0.515467 12 1 0 0.089038 1.040212 -1.507993 13 1 0 0.280900 2.497504 -0.380950 14 6 0 0.382385 -1.415446 -0.511975 15 1 0 0.272478 -2.499976 -0.370461 16 1 0 0.090551 -1.054907 -1.510106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734053 3.8576662 2.4549154 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 142.1858258994 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000142 -0.000108 -0.007951 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111667915966 A.U. after 13 cycles NFock= 12 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 0.000191576 -0.000957161 0.000234403 2 1 -0.000146011 -0.000018182 -0.000252615 3 1 -0.000003857 0.000037571 -0.000114040 4 6 -0.000201897 0.000806715 -0.000149106 5 1 -0.000122483 0.000002959 -0.000078409 6 1 0.000054584 0.000054131 0.000102488 7 6 0.000609851 -0.000225477 -0.000319607 8 1 0.000001615 -0.000070328 -0.000078907 9 6 0.000259700 0.000568165 0.000296793 10 1 0.000077481 -0.000071676 -0.000084803 11 6 -0.000465707 0.000040825 -0.000291943 12 1 0.000005059 -0.000044823 -0.000028374 13 1 0.000008850 0.000060389 0.000221573 14 6 -0.000312373 0.000505129 0.000057346 15 1 0.000028690 -0.000115148 0.000346969 16 1 0.000014922 -0.000573090 0.000138233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957161 RMS 0.000291887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905178 RMS 0.000237861 Search for a saddle point. Step number 27 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20520 0.00426 0.01307 0.01912 0.02285 Eigenvalues --- 0.02851 0.03369 0.03603 0.04421 0.04705 Eigenvalues --- 0.05140 0.06206 0.07892 0.09518 0.10259 Eigenvalues --- 0.10687 0.11674 0.12243 0.13047 0.13686 Eigenvalues --- 0.15537 0.15855 0.17685 0.22250 0.30814 Eigenvalues --- 0.32082 0.32425 0.33977 0.34384 0.37892 Eigenvalues --- 0.39155 0.40290 0.41266 0.41799 0.42301 Eigenvalues --- 0.45840 0.67987 0.70711 0.90346 1.04313 Eigenvalues --- 1.08504 1.84945 Eigenvectors required to have negative eigenvalues: A22 D18 D3 R4 D2 1 -0.38224 -0.34307 0.33930 -0.33629 -0.22239 D17 D20 D6 A5 R8 1 0.21940 -0.21315 -0.19077 0.18865 -0.18472 RFO step: Lambda0=1.319377953D-08 Lambda=-2.91646133D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01443266 RMS(Int)= 0.00009558 Iteration 2 RMS(Cart)= 0.00015187 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07889 -0.00004 0.00000 0.00029 0.00029 2.07918 R2 2.07818 -0.00005 0.00000 -0.00010 -0.00010 2.07807 R3 2.61487 -0.00091 0.00000 -0.00085 -0.00085 2.61402 R4 4.48348 -0.00027 0.00000 0.00097 0.00097 4.48444 R5 2.07924 -0.00010 0.00000 -0.00009 -0.00009 2.07914 R6 2.07791 0.00000 0.00000 0.00033 0.00033 2.07823 R7 2.08214 -0.00003 0.00000 -0.00001 -0.00001 2.08213 R8 2.64181 -0.00056 0.00000 -0.00255 -0.00255 2.63926 R9 2.61154 -0.00053 0.00000 0.00020 0.00020 2.61174 R10 2.08201 -0.00002 0.00000 0.00020 0.00020 2.08221 R11 2.61196 -0.00045 0.00000 0.00005 0.00005 2.61201 R12 2.08023 -0.00001 0.00000 -0.00029 -0.00029 2.07995 R13 2.07653 -0.00002 0.00000 0.00022 0.00022 2.07675 R14 2.07725 -0.00006 0.00000 -0.00055 -0.00055 2.07669 R15 2.07992 -0.00008 0.00000 0.00119 0.00119 2.08111 A1 2.01210 -0.00001 0.00000 0.00004 0.00004 2.01214 A2 2.09388 0.00002 0.00000 0.00059 0.00058 2.09446 A3 1.28967 -0.00031 0.00000 -0.00132 -0.00131 1.28835 A4 2.09329 0.00009 0.00000 0.00048 0.00049 2.09378 A5 2.05273 0.00004 0.00000 0.00890 0.00890 2.06163 A6 1.72691 0.00002 0.00000 -0.00949 -0.00948 1.71743 A7 2.09428 0.00003 0.00000 -0.00075 -0.00076 2.09352 A8 2.09466 -0.00006 0.00000 -0.00012 -0.00012 2.09454 A9 2.01226 0.00002 0.00000 -0.00067 -0.00067 2.01159 A10 2.06711 0.00004 0.00000 -0.00036 -0.00036 2.06675 A11 2.08757 0.00019 0.00000 0.00100 0.00100 2.08857 A12 2.11506 -0.00025 0.00000 -0.00053 -0.00053 2.11453 A13 2.06596 0.00009 0.00000 0.00188 0.00188 2.06785 A14 2.11358 0.00000 0.00000 0.00170 0.00170 2.11528 A15 2.08965 -0.00009 0.00000 -0.00293 -0.00293 2.08672 A16 2.11561 0.00006 0.00000 0.00265 0.00265 2.11826 A17 2.09468 -0.00001 0.00000 -0.00015 -0.00015 2.09453 A18 2.00214 0.00001 0.00000 -0.00076 -0.00077 2.00138 A19 2.09268 0.00030 0.00000 0.00382 0.00382 2.09650 A20 2.12187 -0.00081 0.00000 -0.00434 -0.00435 2.11753 A21 1.99701 0.00052 0.00000 0.00268 0.00268 1.99969 A22 1.10566 -0.00018 0.00000 -0.00313 -0.00313 1.10252 D1 0.00254 0.00013 0.00000 -0.01348 -0.01348 -0.01094 D2 2.70046 0.00012 0.00000 -0.01761 -0.01761 2.68285 D3 -2.69044 -0.00010 0.00000 -0.01631 -0.01631 -2.70675 D4 0.00748 -0.00011 0.00000 -0.02044 -0.02043 -0.01295 D5 1.33772 -0.00022 0.00000 -0.02026 -0.02027 1.31745 D6 -2.24755 -0.00023 0.00000 -0.02439 -0.02439 -2.27194 D7 -2.18027 0.00009 0.00000 0.02465 0.02466 -2.15561 D8 -0.25119 -0.00007 0.00000 0.02310 0.02311 -0.22808 D9 2.03043 0.00008 0.00000 0.02176 0.02174 2.05216 D10 0.00281 0.00000 0.00000 -0.00600 -0.00600 -0.00318 D11 -2.95934 0.00000 0.00000 -0.00987 -0.00987 -2.96921 D12 2.96819 -0.00012 0.00000 -0.00518 -0.00517 2.96301 D13 0.00603 -0.00011 0.00000 -0.00904 -0.00905 -0.00301 D14 0.00509 0.00015 0.00000 0.00812 0.00812 0.01321 D15 -2.71679 -0.00002 0.00000 0.00142 0.00142 -2.71538 D16 -2.95826 0.00028 0.00000 0.00742 0.00743 -2.95083 D17 0.60305 0.00010 0.00000 0.00072 0.00072 0.60377 D18 -0.60126 -0.00004 0.00000 0.00282 0.00281 -0.59844 D19 2.95638 -0.00020 0.00000 -0.00187 -0.00188 2.95450 D20 2.72218 -0.00005 0.00000 -0.00160 -0.00159 2.72058 D21 -0.00338 -0.00021 0.00000 -0.00629 -0.00629 -0.00966 D22 -1.74972 0.00009 0.00000 0.00307 0.00307 -1.74665 D23 1.79029 -0.00005 0.00000 -0.00366 -0.00366 1.78663 Item Value Threshold Converged? Maximum Force 0.000905 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.048321 0.001800 NO RMS Displacement 0.014440 0.001200 NO Predicted change in Energy=-1.463957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424298 1.622274 1.627442 2 1 0 1.090820 2.453631 1.353293 3 1 0 -0.427791 1.894657 2.266993 4 6 0 0.902242 0.324190 1.629096 5 1 0 1.946241 0.122889 1.346141 6 1 0 0.438034 -0.432011 2.278812 7 6 0 -1.593314 0.899553 -0.021913 8 1 0 -2.653707 1.078870 0.217688 9 6 0 -1.123197 -0.415554 -0.013390 10 1 0 -1.829028 -1.224232 0.235465 11 6 0 0.227702 -0.693572 -0.104535 12 1 0 0.902427 -0.066064 -0.706557 13 1 0 0.592532 -1.713720 0.079662 14 6 0 -0.723434 1.969206 -0.118270 15 1 0 -1.085714 2.992032 0.055646 16 1 0 0.198160 1.905506 -0.717782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100256 0.000000 3 H 1.099670 1.858354 0.000000 4 C 1.383278 2.155493 2.154592 0.000000 5 H 2.154901 2.482772 3.102122 1.100236 0.000000 6 H 2.155124 3.099943 2.482575 1.099754 1.858084 7 C 2.704340 3.392775 2.754590 3.047077 3.873400 8 H 3.428820 4.147415 3.133666 3.899537 4.831855 9 C 3.039706 3.873231 3.319761 2.710606 3.399955 10 H 3.888145 4.827186 3.977190 3.435062 4.159446 11 C 2.898540 3.574230 3.571098 2.120452 2.392581 12 H 2.920042 3.259960 3.802093 2.368032 2.310588 13 H 3.681410 4.386028 4.341182 2.578709 2.609526 14 C 2.117819 2.385724 2.404670 2.898652 3.560975 15 H 2.574280 2.590572 2.554829 3.680367 4.369223 16 H 2.373065 2.320912 3.049724 2.916185 3.239335 6 7 8 9 10 6 H 0.000000 7 C 3.345560 0.000000 8 H 4.011216 1.101815 0.000000 9 C 2.773428 1.396635 2.151549 0.000000 10 H 3.153165 2.152271 2.446363 1.101856 0.000000 11 C 2.406864 2.420945 3.398219 1.382219 2.151124 12 H 3.043354 2.762224 3.848532 2.169280 3.112813 13 H 2.550080 3.408436 4.284352 2.153513 2.475444 14 C 3.586202 1.382076 2.152097 2.420307 3.397869 15 H 4.357562 2.154563 2.478921 3.408491 4.285059 16 H 3.808031 2.169229 3.113130 2.762150 3.848822 11 12 13 14 15 11 C 0.000000 12 H 1.100660 0.000000 13 H 1.098968 1.851741 0.000000 14 C 2.827584 2.670549 3.915978 0.000000 15 H 3.915916 3.726341 4.996117 1.098940 0.000000 16 H 2.670609 2.093612 3.726962 1.101275 1.851233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444736 -0.704787 0.257325 2 1 0 -1.985000 -1.268187 -0.518084 3 1 0 -1.278881 -1.244921 1.200734 4 6 0 -1.463889 0.678321 0.247225 5 1 0 -2.011096 1.214327 -0.542574 6 1 0 -1.325485 1.237161 1.184242 7 6 0 1.259389 -0.688006 0.287060 8 1 0 1.851271 -1.208623 1.056885 9 6 0 1.246204 0.708563 0.290429 10 1 0 1.825395 1.237592 1.064219 11 6 0 0.372582 1.418240 -0.511863 12 1 0 0.081872 1.050446 -1.507688 13 1 0 0.252392 2.501339 -0.369806 14 6 0 0.396550 -1.409239 -0.516348 15 1 0 0.292637 -2.494607 -0.379066 16 1 0 0.100293 -1.043080 -1.511822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735959 3.8631062 2.4579907 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 142.2151601199 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000229 0.000271 -0.005848 Ang= -0.67 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) = 0.111666990472 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.000151812 0.000060892 -0.000179225 2 1 0.000043350 -0.000027024 0.000018096 3 1 0.000071836 0.000036142 0.000048920 4 6 -0.000004897 0.000092022 -0.000121557 5 1 0.000020333 -0.000004866 0.000101173 6 1 -0.000130871 -0.000016618 -0.000363483 7 6 -0.000311448 0.000624461 -0.000246942 8 1 0.000009325 0.000059410 0.000082969 9 6 0.000597604 -0.000885751 -0.000312380 10 1 -0.000092283 0.000064749 -0.000050229 11 6 -0.000013760 0.000064308 0.000668959 12 1 -0.000162535 0.000037481 -0.000177045 13 1 -0.000071864 0.000052810 0.000066435 14 6 0.000401010 0.000144313 0.000216096 15 1 -0.000250316 -0.000115402 -0.000008706 16 1 -0.000257296 -0.000186926 0.000256920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885751 RMS 0.000252569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000896717 RMS 0.000288843 Search for a saddle point. Step number 28 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20329 0.00455 0.01459 0.01908 0.02268 Eigenvalues --- 0.02862 0.03296 0.03507 0.04391 0.04702 Eigenvalues --- 0.05397 0.06146 0.07679 0.09425 0.10178 Eigenvalues --- 0.10713 0.11740 0.12225 0.13050 0.13666 Eigenvalues --- 0.15581 0.16258 0.17785 0.22536 0.30540 Eigenvalues --- 0.32031 0.32409 0.33970 0.34382 0.37972 Eigenvalues --- 0.39151 0.40316 0.41268 0.41797 0.42306 Eigenvalues --- 0.45877 0.68217 0.70609 0.90725 1.04035 Eigenvalues --- 1.08625 1.83902 Eigenvectors required to have negative eigenvalues: A22 D18 D3 R4 D2 1 -0.38663 -0.34490 0.33604 -0.31897 -0.23246 D17 D20 D6 A5 R8 1 0.22020 -0.21420 -0.19533 0.19093 -0.18639 RFO step: Lambda0=1.533606240D-07 Lambda=-1.93029913D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00530030 RMS(Int)= 0.00001518 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 0.00000 0.00000 -0.00027 -0.00027 2.07892 R2 2.07807 -0.00002 0.00000 -0.00007 -0.00007 2.07801 R3 2.61402 -0.00011 0.00000 -0.00033 -0.00033 2.61368 R4 4.48444 -0.00049 0.00000 0.00079 0.00079 4.48524 R5 2.07914 -0.00001 0.00000 -0.00014 -0.00014 2.07901 R6 2.07823 -0.00015 0.00000 -0.00032 -0.00032 2.07791 R7 2.08213 0.00002 0.00000 0.00003 0.00003 2.08216 R8 2.63926 0.00072 0.00000 0.00185 0.00185 2.64111 R9 2.61174 0.00002 0.00000 -0.00026 -0.00026 2.61148 R10 2.08221 0.00000 0.00000 -0.00009 -0.00009 2.08211 R11 2.61201 -0.00031 0.00000 -0.00039 -0.00039 2.61162 R12 2.07995 0.00002 0.00000 0.00019 0.00019 2.08013 R13 2.07675 -0.00006 0.00000 -0.00020 -0.00020 2.07654 R14 2.07669 -0.00003 0.00000 0.00000 0.00000 2.07670 R15 2.08111 0.00004 0.00000 -0.00023 -0.00023 2.08088 A1 2.01214 -0.00005 0.00000 0.00020 0.00020 2.01234 A2 2.09446 -0.00002 0.00000 0.00026 0.00026 2.09472 A3 1.28835 0.00048 0.00000 0.00134 0.00134 1.28970 A4 2.09378 0.00016 0.00000 -0.00015 -0.00015 2.09363 A5 2.06163 0.00029 0.00000 -0.00337 -0.00337 2.05826 A6 1.71743 -0.00090 0.00000 0.00153 0.00153 1.71896 A7 2.09352 0.00001 0.00000 0.00067 0.00067 2.09419 A8 2.09454 0.00008 0.00000 0.00005 0.00005 2.09458 A9 2.01159 -0.00003 0.00000 0.00069 0.00069 2.01228 A10 2.06675 0.00000 0.00000 -0.00029 -0.00029 2.06646 A11 2.08857 0.00000 0.00000 -0.00056 -0.00056 2.08801 A12 2.11453 -0.00004 0.00000 0.00058 0.00058 2.11511 A13 2.06785 -0.00004 0.00000 -0.00126 -0.00126 2.06658 A14 2.11528 -0.00016 0.00000 -0.00069 -0.00069 2.11459 A15 2.08672 0.00016 0.00000 0.00163 0.00163 2.08836 A16 2.11826 -0.00025 0.00000 -0.00260 -0.00260 2.11566 A17 2.09453 0.00002 0.00000 -0.00011 -0.00012 2.09441 A18 2.00138 0.00017 0.00000 0.00139 0.00139 2.00276 A19 2.09650 -0.00015 0.00000 -0.00257 -0.00257 2.09393 A20 2.11753 -0.00007 0.00000 0.00005 0.00005 2.11758 A21 1.99969 0.00012 0.00000 0.00139 0.00139 2.00107 A22 1.10252 0.00075 0.00000 0.00231 0.00231 1.10484 D1 -0.01094 0.00011 0.00000 0.00597 0.00597 -0.00498 D2 2.68285 0.00027 0.00000 0.00970 0.00970 2.69256 D3 -2.70675 -0.00011 0.00000 0.00512 0.00512 -2.70163 D4 -0.01295 0.00005 0.00000 0.00885 0.00885 -0.00410 D5 1.31745 0.00017 0.00000 0.00837 0.00837 1.32582 D6 -2.27194 0.00033 0.00000 0.01211 0.01211 -2.25983 D7 -2.15561 -0.00012 0.00000 -0.00745 -0.00745 -2.16305 D8 -0.22808 0.00002 0.00000 -0.00622 -0.00622 -0.23430 D9 2.05216 -0.00032 0.00000 -0.00735 -0.00735 2.04481 D10 -0.00318 0.00021 0.00000 0.00316 0.00316 -0.00002 D11 -2.96921 0.00048 0.00000 0.00507 0.00507 -2.96414 D12 2.96301 -0.00002 0.00000 0.00139 0.00139 2.96440 D13 -0.00301 0.00024 0.00000 0.00329 0.00329 0.00028 D14 0.01321 0.00013 0.00000 -0.00431 -0.00431 0.00890 D15 -2.71538 0.00040 0.00000 -0.00142 -0.00142 -2.71680 D16 -2.95083 0.00037 0.00000 -0.00254 -0.00254 -2.95337 D17 0.60377 0.00064 0.00000 0.00035 0.00035 0.60412 D18 -0.59844 -0.00030 0.00000 -0.00544 -0.00544 -0.60388 D19 2.95450 -0.00018 0.00000 -0.00200 -0.00200 2.95250 D20 2.72058 -0.00001 0.00000 -0.00322 -0.00322 2.71736 D21 -0.00966 0.00011 0.00000 0.00022 0.00022 -0.00944 D22 -1.74665 0.00040 0.00000 -0.00193 -0.00193 -1.74858 D23 1.78663 0.00071 0.00000 0.00167 0.00167 1.78831 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.017523 0.001800 NO RMS Displacement 0.005300 0.001200 NO Predicted change in Energy=-9.583063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429343 1.624441 1.627502 2 1 0 1.098976 2.452622 1.351889 3 1 0 -0.421374 1.900925 2.267060 4 6 0 0.901456 0.324415 1.630035 5 1 0 1.945661 0.118060 1.351801 6 1 0 0.428762 -0.431109 2.274108 7 6 0 -1.593954 0.898246 -0.022198 8 1 0 -2.654092 1.076199 0.219612 9 6 0 -1.122390 -0.417396 -0.015484 10 1 0 -1.828775 -1.226139 0.231358 11 6 0 0.228989 -0.693056 -0.103478 12 1 0 0.901414 -0.064273 -0.706925 13 1 0 0.594931 -1.712619 0.081106 14 6 0 -0.725713 1.969158 -0.117360 15 1 0 -1.092516 2.990441 0.056152 16 1 0 0.195553 1.907739 -0.717389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100115 0.000000 3 H 1.099635 1.858325 0.000000 4 C 1.383101 2.155376 2.154313 0.000000 5 H 2.155091 2.483355 3.101477 1.100164 0.000000 6 H 2.154852 3.100900 2.482168 1.099584 1.858284 7 C 2.709724 3.399422 2.760618 3.047332 3.876266 8 H 3.433700 4.154769 3.139624 3.898255 4.832971 9 C 3.045715 3.878295 3.328068 2.711820 3.401340 10 H 3.895398 4.833280 3.987904 3.437248 4.160364 11 C 2.899522 3.573550 3.573675 2.119558 2.392218 12 H 2.919616 3.257684 3.802151 2.369063 2.315610 13 H 3.681675 4.383854 4.343842 2.577333 2.605862 14 C 2.120737 2.392053 2.404732 2.899353 3.566684 15 H 2.578982 2.602080 2.554524 3.682489 4.377190 16 H 2.373485 2.322710 3.047553 2.918153 3.247672 6 7 8 9 10 6 H 0.000000 7 C 3.336404 0.000000 8 H 3.999615 1.101831 0.000000 9 C 2.765591 1.397617 2.152257 0.000000 10 H 3.146645 2.152311 2.445822 1.101806 0.000000 11 C 2.400300 2.421151 3.398059 1.382011 2.151903 12 H 3.040481 2.760825 3.847177 2.167618 3.111951 13 H 2.545415 3.408593 4.284022 2.153166 2.476609 14 C 3.579555 1.381938 2.151644 2.421440 3.398275 15 H 4.352082 2.152872 2.475795 3.408721 4.283961 16 H 3.804425 2.169033 3.112862 2.763313 3.849574 11 12 13 14 15 11 C 0.000000 12 H 1.100759 0.000000 13 H 1.098860 1.852557 0.000000 14 C 2.828256 2.670201 3.916500 0.000000 15 H 3.916632 3.726838 4.996686 1.098940 0.000000 16 H 2.672478 2.094560 3.728819 1.101154 1.851953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452962 -0.696389 0.254822 2 1 0 -1.997611 -1.252397 -0.522652 3 1 0 -1.292088 -1.240964 1.196499 4 6 0 -1.459317 0.686685 0.249257 5 1 0 -2.005325 1.230912 -0.535634 6 1 0 -1.307437 1.241137 1.186594 7 6 0 1.256570 -0.694894 0.287016 8 1 0 1.844413 -1.217792 1.058412 9 6 0 1.252175 0.702716 0.288272 10 1 0 1.836655 1.228017 1.060553 11 6 0 0.379625 1.415727 -0.511871 12 1 0 0.088423 1.047783 -1.507606 13 1 0 0.264956 2.499365 -0.370191 14 6 0 0.389062 -1.412513 -0.514361 15 1 0 0.282541 -2.497288 -0.374420 16 1 0 0.094545 -1.046766 -1.510367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743995 3.8577980 2.4545904 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 142.1917897387 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000066 -0.000162 0.002965 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657425598 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149367 -0.000374567 -0.000012396 2 1 -0.000041855 0.000000225 -0.000129743 3 1 -0.000005171 0.000070717 -0.000053976 4 6 -0.000093463 0.000379846 0.000029820 5 1 0.000009786 -0.000011583 0.000003324 6 1 -0.000010056 -0.000015635 0.000024423 7 6 0.000220462 0.000097301 -0.000081572 8 1 -0.000004097 -0.000011588 -0.000014398 9 6 0.000274450 0.000040115 0.000042521 10 1 -0.000005532 0.000003963 -0.000018167 11 6 -0.000318270 -0.000004167 -0.000182662 12 1 0.000036989 -0.000002064 0.000035520 13 1 0.000017440 0.000013993 0.000048651 14 6 -0.000075351 -0.000014060 -0.000161706 15 1 0.000021661 -0.000024281 0.000120022 16 1 -0.000176362 -0.000148214 0.000350338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000379846 RMS 0.000133234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363337 RMS 0.000119097 Search for a saddle point. Step number 29 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20751 0.00060 0.01399 0.01917 0.02376 Eigenvalues --- 0.02806 0.03341 0.03501 0.04356 0.04655 Eigenvalues --- 0.05540 0.05810 0.07558 0.09518 0.10110 Eigenvalues --- 0.10695 0.11808 0.12212 0.13056 0.13663 Eigenvalues --- 0.15580 0.16462 0.17878 0.22762 0.30308 Eigenvalues --- 0.31984 0.32408 0.33954 0.34372 0.37986 Eigenvalues --- 0.39129 0.40321 0.41268 0.41803 0.42325 Eigenvalues --- 0.45921 0.68300 0.70572 0.91060 1.03967 Eigenvalues --- 1.08981 1.83136 Eigenvectors required to have negative eigenvalues: A22 D18 R4 D3 D2 1 -0.38140 -0.33419 -0.32858 0.32179 -0.25214 D17 D6 D20 A5 R8 1 0.21901 -0.21488 -0.20444 0.19211 -0.19171 RFO step: Lambda0=3.702831224D-07 Lambda=-2.33682283D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04544128 RMS(Int)= 0.00087985 Iteration 2 RMS(Cart)= 0.00128346 RMS(Int)= 0.00009158 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00009158 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07892 0.00001 0.00000 0.00151 0.00151 2.08043 R2 2.07801 -0.00001 0.00000 -0.00010 -0.00010 2.07791 R3 2.61368 -0.00036 0.00000 0.00061 0.00061 2.61429 R4 4.48524 -0.00014 0.00000 -0.01059 -0.01059 4.47464 R5 2.07901 0.00001 0.00000 0.00051 0.00051 2.07952 R6 2.07791 0.00003 0.00000 0.00099 0.00099 2.07890 R7 2.08216 0.00000 0.00000 0.00003 0.00003 2.08219 R8 2.64111 -0.00005 0.00000 -0.00333 -0.00333 2.63779 R9 2.61148 -0.00026 0.00000 -0.00057 -0.00057 2.61091 R10 2.08211 0.00000 0.00000 -0.00003 -0.00003 2.08208 R11 2.61162 -0.00025 0.00000 0.00034 0.00034 2.61197 R12 2.08013 0.00000 0.00000 -0.00007 -0.00007 2.08006 R13 2.07654 0.00000 0.00000 0.00020 0.00020 2.07674 R14 2.07670 -0.00001 0.00000 0.00049 0.00049 2.07719 R15 2.08088 -0.00025 0.00000 -0.00209 -0.00209 2.07879 A1 2.01234 -0.00001 0.00000 -0.00384 -0.00401 2.00834 A2 2.09472 0.00001 0.00000 -0.00633 -0.00616 2.08856 A3 1.28970 -0.00019 0.00000 -0.02197 -0.02185 1.26785 A4 2.09363 0.00002 0.00000 0.00773 0.00770 2.10134 A5 2.05826 -0.00013 0.00000 -0.01703 -0.01732 2.04095 A6 1.71896 0.00023 0.00000 0.03523 0.03512 1.75408 A7 2.09419 0.00002 0.00000 0.00161 0.00161 2.09580 A8 2.09458 -0.00001 0.00000 -0.00095 -0.00095 2.09363 A9 2.01228 -0.00001 0.00000 -0.00204 -0.00204 2.01023 A10 2.06646 -0.00001 0.00000 -0.00109 -0.00109 2.06538 A11 2.08801 -0.00001 0.00000 0.00243 0.00243 2.09044 A12 2.11511 0.00003 0.00000 -0.00101 -0.00101 2.11410 A13 2.06658 -0.00005 0.00000 0.00067 0.00066 2.06724 A14 2.11459 0.00008 0.00000 0.00053 0.00052 2.11511 A15 2.08836 -0.00003 0.00000 -0.00006 -0.00006 2.08829 A16 2.11566 0.00006 0.00000 0.00476 0.00474 2.12040 A17 2.09441 0.00000 0.00000 0.00041 0.00039 2.09480 A18 2.00276 -0.00003 0.00000 -0.00126 -0.00128 2.00149 A19 2.09393 0.00008 0.00000 0.00472 0.00471 2.09864 A20 2.11758 -0.00032 0.00000 0.00111 0.00110 2.11868 A21 2.00107 0.00023 0.00000 -0.00295 -0.00296 1.99811 A22 1.10484 0.00006 0.00000 -0.00003 -0.00003 1.10481 D1 -0.00498 0.00005 0.00000 0.05330 0.05337 0.04839 D2 2.69256 0.00004 0.00000 0.04926 0.04934 2.74189 D3 -2.70163 0.00000 0.00000 0.06049 0.06064 -2.64099 D4 -0.00410 0.00000 0.00000 0.05645 0.05660 0.05251 D5 1.32582 -0.00004 0.00000 0.04752 0.04729 1.37311 D6 -2.25983 -0.00005 0.00000 0.04348 0.04325 -2.21658 D7 -2.16305 0.00000 0.00000 -0.06300 -0.06330 -2.22635 D8 -0.23430 -0.00008 0.00000 -0.07556 -0.07527 -0.30957 D9 2.04481 0.00005 0.00000 -0.04745 -0.04744 1.99737 D10 -0.00002 -0.00004 0.00000 0.03005 0.03005 0.03003 D11 -2.96414 -0.00008 0.00000 0.02268 0.02268 -2.94146 D12 2.96440 0.00001 0.00000 0.03249 0.03249 2.99689 D13 0.00028 -0.00003 0.00000 0.02512 0.02511 0.02539 D14 0.00890 -0.00003 0.00000 0.00680 0.00681 0.01571 D15 -2.71680 -0.00006 0.00000 -0.00062 -0.00062 -2.71742 D16 -2.95337 -0.00008 0.00000 0.00469 0.00470 -2.94867 D17 0.60412 -0.00011 0.00000 -0.00273 -0.00273 0.60139 D18 -0.60388 0.00006 0.00000 0.00693 0.00694 -0.59694 D19 2.95250 -0.00003 0.00000 -0.00377 -0.00377 2.94872 D20 2.71736 0.00001 0.00000 -0.00060 -0.00060 2.71677 D21 -0.00944 -0.00007 0.00000 -0.01130 -0.01131 -0.02075 D22 -1.74858 -0.00027 0.00000 -0.00401 -0.00402 -1.75260 D23 1.78831 -0.00028 0.00000 -0.01272 -0.01271 1.77559 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.125387 0.001800 NO RMS Displacement 0.045358 0.001200 NO Predicted change in Energy=-1.199799D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446198 1.628767 1.607390 2 1 0 1.141647 2.421298 1.290752 3 1 0 -0.378472 1.963256 2.253236 4 6 0 0.877526 0.314894 1.646811 5 1 0 1.923238 0.070240 1.406850 6 1 0 0.362410 -0.413297 2.290726 7 6 0 -1.597735 0.887476 -0.008840 8 1 0 -2.655440 1.049937 0.253722 9 6 0 -1.112664 -0.421282 -0.025435 10 1 0 -1.812254 -1.243099 0.196229 11 6 0 0.241954 -0.681475 -0.113563 12 1 0 0.915142 -0.033836 -0.695775 13 1 0 0.618462 -1.699847 0.056397 14 6 0 -0.742201 1.967641 -0.109917 15 1 0 -1.109691 2.985093 0.084972 16 1 0 0.168151 1.921892 -0.725767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100915 0.000000 3 H 1.099582 1.856594 0.000000 4 C 1.383423 2.152551 2.159254 0.000000 5 H 2.156588 2.480290 3.098024 1.100432 0.000000 6 H 2.154993 3.105171 2.489641 1.100106 1.857748 7 C 2.709129 3.397907 2.785839 3.032482 3.881921 8 H 3.433311 4.168206 3.164932 3.868182 4.822220 9 C 3.049405 3.859343 3.378964 2.701706 3.392600 10 H 3.916580 4.832321 4.070347 3.430225 4.140575 11 C 2.888013 3.522606 3.602953 2.120287 2.388189 12 H 2.879015 3.166273 3.789259 2.368699 2.334121 13 H 3.676266 4.333728 4.386150 2.579867 2.580576 14 C 2.115720 2.390934 2.390985 2.905370 3.606283 15 H 2.564793 2.615395 2.506033 3.676728 4.409352 16 H 2.367880 2.294222 3.029021 2.952081 3.325208 6 7 8 9 10 6 H 0.000000 7 C 3.289709 0.000000 8 H 3.924010 1.101850 0.000000 9 C 2.745998 1.395857 2.150017 0.000000 10 H 3.131238 2.151144 2.443825 1.101792 0.000000 11 C 2.422196 2.420130 3.395229 1.382193 2.152014 12 H 3.060832 2.763195 3.850346 2.170591 3.113949 13 H 2.590946 3.407349 4.280034 2.153653 2.477207 14 C 3.556981 1.381633 2.152881 2.418953 3.398174 15 H 4.310624 2.155687 2.482468 3.408165 4.287607 16 H 3.819696 2.168491 3.113257 2.760691 3.845679 11 12 13 14 15 11 C 0.000000 12 H 1.100722 0.000000 13 H 1.098966 1.851857 0.000000 14 C 2.826020 2.663818 3.915295 0.000000 15 H 3.912810 3.717989 4.993595 1.099199 0.000000 16 H 2.675400 2.093745 3.732500 1.100048 1.849479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466055 -0.672669 0.226094 2 1 0 -2.003108 -1.175848 -0.592686 3 1 0 -1.353402 -1.267345 1.144108 4 6 0 -1.439045 0.709454 0.279637 5 1 0 -1.990115 1.301209 -0.466753 6 1 0 -1.254775 1.218597 1.237265 7 6 0 1.241838 -0.707725 0.300041 8 1 0 1.810773 -1.226415 1.088296 9 6 0 1.262572 0.687791 0.277207 10 1 0 1.869585 1.216003 1.029851 11 6 0 0.395138 1.403451 -0.526438 12 1 0 0.079207 1.025581 -1.510812 13 1 0 0.298910 2.490862 -0.399930 14 6 0 0.373368 -1.422383 -0.502415 15 1 0 0.237685 -2.502080 -0.347224 16 1 0 0.098345 -1.068073 -1.506871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765283 3.8666511 2.4610166 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 142.2431805103 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000047 -0.000020 0.007606 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111783493297 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 0.000873759 0.000884939 0.000000187 2 1 0.000111564 -0.000027793 0.000614775 3 1 -0.000296774 -0.000673069 -0.000129530 4 6 -0.000409832 -0.000369293 -0.000405159 5 1 -0.000310386 0.000034050 -0.000488080 6 1 0.000228196 0.000210721 -0.000254758 7 6 -0.000850693 0.000813751 -0.000611197 8 1 -0.000045774 0.000236147 -0.000272690 9 6 0.000197781 -0.001524216 -0.000593170 10 1 0.000119923 -0.000048608 0.000493585 11 6 0.000573254 0.000044774 0.001392934 12 1 -0.000249429 -0.000042551 -0.000184563 13 1 -0.000169492 -0.000010243 -0.000109745 14 6 0.000492469 0.001104016 0.001395795 15 1 -0.000517890 -0.000245424 -0.000289588 16 1 0.000253324 -0.000387199 -0.000558795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524216 RMS 0.000560609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002943632 RMS 0.000860957 Search for a saddle point. Step number 30 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21481 0.00542 0.01366 0.02033 0.02275 Eigenvalues --- 0.02815 0.03419 0.03435 0.04339 0.04773 Eigenvalues --- 0.05562 0.05894 0.07570 0.09415 0.10121 Eigenvalues --- 0.10674 0.11799 0.12237 0.13082 0.13658 Eigenvalues --- 0.15607 0.16477 0.17916 0.22955 0.30433 Eigenvalues --- 0.32002 0.32413 0.33973 0.34364 0.38042 Eigenvalues --- 0.39135 0.40332 0.41268 0.41809 0.42332 Eigenvalues --- 0.46006 0.68447 0.70527 0.91326 1.03940 Eigenvalues --- 1.09392 1.83473 Eigenvectors required to have negative eigenvalues: A22 R4 D18 D3 D2 1 -0.38019 -0.33641 -0.32782 0.32350 -0.24128 D17 R8 D20 D6 D15 1 0.22635 -0.19747 -0.18701 -0.18538 0.17833 RFO step: Lambda0=2.274162794D-06 Lambda=-2.56339651D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04002164 RMS(Int)= 0.00067705 Iteration 2 RMS(Cart)= 0.00101344 RMS(Int)= 0.00007060 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00007060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08043 -0.00013 0.00000 -0.00135 -0.00135 2.07908 R2 2.07791 -0.00006 0.00000 0.00005 0.00005 2.07796 R3 2.61429 -0.00007 0.00000 -0.00073 -0.00073 2.61356 R4 4.47464 -0.00064 0.00000 0.00571 0.00571 4.48035 R5 2.07952 -0.00020 0.00000 -0.00044 -0.00044 2.07907 R6 2.07890 -0.00040 0.00000 -0.00090 -0.00090 2.07800 R7 2.08219 0.00001 0.00000 -0.00001 -0.00001 2.08219 R8 2.63779 0.00163 0.00000 0.00325 0.00325 2.64104 R9 2.61091 0.00069 0.00000 0.00044 0.00044 2.61135 R10 2.08208 0.00006 0.00000 0.00003 0.00003 2.08211 R11 2.61197 0.00008 0.00000 -0.00046 -0.00046 2.61150 R12 2.08006 -0.00008 0.00000 0.00010 0.00010 2.08016 R13 2.07674 -0.00007 0.00000 -0.00019 -0.00019 2.07655 R14 2.07719 -0.00011 0.00000 -0.00049 -0.00049 2.07670 R15 2.07879 0.00107 0.00000 0.00171 0.00171 2.08050 A1 2.00834 0.00011 0.00000 0.00377 0.00364 2.01198 A2 2.08856 -0.00004 0.00000 0.00523 0.00535 2.09391 A3 1.26785 0.00144 0.00000 0.01871 0.01880 1.28665 A4 2.10134 0.00021 0.00000 -0.00661 -0.00663 2.09471 A5 2.04095 0.00128 0.00000 0.01570 0.01548 2.05642 A6 1.75408 -0.00294 0.00000 -0.03110 -0.03118 1.72290 A7 2.09580 -0.00008 0.00000 -0.00154 -0.00154 2.09425 A8 2.09363 0.00017 0.00000 0.00079 0.00079 2.09442 A9 2.01023 0.00003 0.00000 0.00186 0.00186 2.01209 A10 2.06538 -0.00016 0.00000 0.00098 0.00098 2.06636 A11 2.09044 -0.00036 0.00000 -0.00238 -0.00238 2.08806 A12 2.11410 0.00042 0.00000 0.00111 0.00111 2.11520 A13 2.06724 0.00008 0.00000 -0.00078 -0.00078 2.06646 A14 2.11511 -0.00001 0.00000 -0.00040 -0.00041 2.11470 A15 2.08829 -0.00018 0.00000 0.00019 0.00019 2.08848 A16 2.12040 -0.00025 0.00000 -0.00448 -0.00450 2.11590 A17 2.09480 -0.00010 0.00000 -0.00024 -0.00026 2.09454 A18 2.00149 0.00021 0.00000 0.00136 0.00134 2.00283 A19 2.09864 -0.00050 0.00000 -0.00456 -0.00457 2.09407 A20 2.11868 0.00074 0.00000 -0.00106 -0.00107 2.11761 A21 1.99811 -0.00048 0.00000 0.00344 0.00343 2.00154 A22 1.10481 0.00238 0.00000 0.00182 0.00182 1.10663 D1 0.04839 -0.00010 0.00000 -0.04646 -0.04640 0.00200 D2 2.74189 0.00022 0.00000 -0.04320 -0.04314 2.69875 D3 -2.64099 -0.00083 0.00000 -0.05343 -0.05331 -2.69430 D4 0.05251 -0.00051 0.00000 -0.05017 -0.05005 0.00245 D5 1.37311 -0.00003 0.00000 -0.04147 -0.04165 1.33147 D6 -2.21658 0.00028 0.00000 -0.03821 -0.03839 -2.25496 D7 -2.22635 0.00015 0.00000 0.05527 0.05504 -2.17131 D8 -0.30957 0.00070 0.00000 0.06519 0.06541 -0.24416 D9 1.99737 -0.00062 0.00000 0.04103 0.04104 2.03842 D10 0.03003 0.00024 0.00000 -0.02890 -0.02890 0.00114 D11 -2.94146 0.00099 0.00000 -0.02228 -0.02228 -2.96374 D12 2.99689 -0.00047 0.00000 -0.03101 -0.03101 2.96588 D13 0.02539 0.00028 0.00000 -0.02439 -0.02439 0.00100 D14 0.01571 0.00046 0.00000 -0.00442 -0.00441 0.01130 D15 -2.71742 0.00129 0.00000 0.00110 0.00110 -2.71632 D16 -2.94867 0.00116 0.00000 -0.00262 -0.00261 -2.95128 D17 0.60139 0.00199 0.00000 0.00290 0.00290 0.60429 D18 -0.59694 -0.00059 0.00000 -0.00582 -0.00582 -0.60276 D19 2.94872 -0.00022 0.00000 0.00366 0.00366 2.95238 D20 2.71677 0.00015 0.00000 0.00097 0.00098 2.71774 D21 -0.02075 0.00052 0.00000 0.01045 0.01045 -0.01030 D22 -1.75260 0.00164 0.00000 0.00348 0.00347 -1.74913 D23 1.77559 0.00244 0.00000 0.01039 0.01040 1.78599 Item Value Threshold Converged? Maximum Force 0.002944 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.110723 0.001800 NO RMS Displacement 0.040175 0.001200 NO Predicted change in Energy=-1.303782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432027 1.625133 1.625227 2 1 0 1.104954 2.448982 1.344364 3 1 0 -0.415413 1.908730 2.265978 4 6 0 0.898809 0.323265 1.631417 5 1 0 1.943205 0.112177 1.357351 6 1 0 0.421002 -0.429108 2.275482 7 6 0 -1.594697 0.896886 -0.021706 8 1 0 -2.655123 1.072943 0.220290 9 6 0 -1.121276 -0.418052 -0.016491 10 1 0 -1.826881 -1.228092 0.228328 11 6 0 0.230436 -0.691818 -0.104274 12 1 0 0.902682 -0.060921 -0.705736 13 1 0 0.597781 -1.711072 0.079243 14 6 0 -0.728153 1.969158 -0.115974 15 1 0 -1.095887 2.989580 0.060616 16 1 0 0.192805 1.909864 -0.716326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100201 0.000000 3 H 1.099610 1.858161 0.000000 4 C 1.383035 2.154893 2.154889 0.000000 5 H 2.155100 2.482637 3.101014 1.100197 0.000000 6 H 2.154730 3.101318 2.482975 1.099630 1.858241 7 C 2.711152 3.400480 2.765508 3.046216 3.877412 8 H 3.436460 4.158751 3.146376 3.896631 4.833281 9 C 3.046736 3.876585 3.334940 2.710332 3.399946 10 H 3.898062 4.833432 3.997989 3.435805 4.157471 11 C 2.898289 3.567626 3.577439 2.118901 2.390887 12 H 2.915079 3.247066 3.801051 2.368522 2.317106 13 H 3.680735 4.377648 4.348717 2.576507 2.601531 14 C 2.120414 2.392300 2.403155 2.899887 3.571445 15 H 2.577643 2.604603 2.548510 3.681775 4.381444 16 H 2.370900 2.317133 3.043693 2.920211 3.255106 6 7 8 9 10 6 H 0.000000 7 C 3.331423 0.000000 8 H 3.992808 1.101845 0.000000 9 C 2.762587 1.397576 2.152166 0.000000 10 H 3.143596 2.152199 2.445570 1.101807 0.000000 11 C 2.401786 2.421137 3.397966 1.381947 2.151921 12 H 3.042243 2.760832 3.847227 2.167720 3.112118 13 H 2.549147 3.408606 4.283926 2.153189 2.476788 14 C 3.576493 1.381865 2.151625 2.421408 3.398258 15 H 4.346724 2.152895 2.475926 3.408599 4.283835 16 H 3.804442 2.168820 3.112616 2.763290 3.849450 11 12 13 14 15 11 C 0.000000 12 H 1.100774 0.000000 13 H 1.098863 1.852608 0.000000 14 C 2.828395 2.669955 3.916670 0.000000 15 H 3.916505 3.726544 4.996497 1.098942 0.000000 16 H 2.672970 2.094762 3.729358 1.100954 1.852067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454321 -0.695215 0.251545 2 1 0 -1.997646 -1.245429 -0.531081 3 1 0 -1.298656 -1.245756 1.190596 4 6 0 -1.457456 0.687816 0.252708 5 1 0 -2.004725 1.237196 -0.527747 6 1 0 -1.301949 1.237217 1.192475 7 6 0 1.256591 -0.694995 0.287593 8 1 0 1.844850 -1.216854 1.059394 9 6 0 1.252621 0.702575 0.286816 10 1 0 1.838728 1.228708 1.057298 11 6 0 0.379513 1.414788 -0.513318 12 1 0 0.086104 1.045283 -1.507842 13 1 0 0.265243 2.498654 -0.373039 14 6 0 0.388663 -1.413592 -0.512326 15 1 0 0.280372 -2.497820 -0.369503 16 1 0 0.094012 -1.049464 -1.508665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751858 3.8584861 2.4545658 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 142.1966713778 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000021 -0.000098 -0.007286 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655464374 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157539 -0.000163184 0.000000008 2 1 -0.000031937 0.000012184 -0.000033102 3 1 -0.000041322 -0.000015569 -0.000066853 4 6 -0.000077471 0.000214291 0.000060953 5 1 -0.000008450 -0.000010974 -0.000042047 6 1 0.000022531 0.000001382 0.000033783 7 6 0.000134713 0.000026935 -0.000065960 8 1 0.000001994 -0.000005687 -0.000005788 9 6 0.000113457 0.000052778 -0.000051765 10 1 0.000008486 -0.000005297 0.000007365 11 6 -0.000160954 0.000016241 -0.000041544 12 1 0.000012878 -0.000026490 -0.000009953 13 1 0.000000338 0.000000998 0.000015784 14 6 -0.000007312 0.000052133 0.000011696 15 1 -0.000004212 -0.000018725 0.000028876 16 1 -0.000120277 -0.000131014 0.000158548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214291 RMS 0.000072336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233881 RMS 0.000075535 Search for a saddle point. Step number 31 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21338 0.00557 0.01367 0.01891 0.02249 Eigenvalues --- 0.02755 0.03093 0.03437 0.04337 0.04626 Eigenvalues --- 0.05449 0.05726 0.07506 0.09461 0.10044 Eigenvalues --- 0.10680 0.11850 0.12233 0.13052 0.13648 Eigenvalues --- 0.15589 0.16568 0.17596 0.22731 0.30048 Eigenvalues --- 0.31937 0.32406 0.33953 0.34333 0.37600 Eigenvalues --- 0.39086 0.40197 0.41260 0.41787 0.42288 Eigenvalues --- 0.45952 0.68154 0.70409 0.91563 1.03551 Eigenvalues --- 1.09476 1.82639 Eigenvectors required to have negative eigenvalues: A22 D18 D3 R4 D2 1 -0.38641 -0.33061 0.32543 -0.31281 -0.25432 D17 R8 D6 D20 A5 1 0.21973 -0.19993 -0.19439 -0.19112 0.17634 RFO step: Lambda0=1.800972082D-07 Lambda=-1.21891175D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191379 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07908 0.00000 0.00000 0.00006 0.00006 2.07913 R2 2.07796 -0.00001 0.00000 0.00004 0.00004 2.07800 R3 2.61356 -0.00021 0.00000 -0.00008 -0.00008 2.61347 R4 4.48035 -0.00005 0.00000 -0.00146 -0.00146 4.47889 R5 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 R6 2.07800 0.00001 0.00000 0.00001 0.00001 2.07801 R7 2.08219 0.00000 0.00000 0.00001 0.00001 2.08219 R8 2.64104 -0.00005 0.00000 -0.00018 -0.00018 2.64086 R9 2.61135 -0.00013 0.00000 -0.00002 -0.00002 2.61132 R10 2.08211 0.00000 0.00000 0.00004 0.00004 2.08216 R11 2.61150 -0.00014 0.00000 -0.00007 -0.00007 2.61144 R12 2.08016 0.00000 0.00000 -0.00003 -0.00003 2.08013 R13 2.07655 0.00000 0.00000 0.00003 0.00003 2.07658 R14 2.07670 -0.00001 0.00000 -0.00008 -0.00008 2.07662 R15 2.08050 -0.00014 0.00000 -0.00012 -0.00012 2.08038 A1 2.01198 0.00001 0.00000 -0.00006 -0.00006 2.01192 A2 2.09391 0.00002 0.00000 0.00022 0.00022 2.09413 A3 1.28665 -0.00009 0.00000 0.00059 0.00059 1.28724 A4 2.09471 -0.00001 0.00000 -0.00011 -0.00011 2.09460 A5 2.05642 -0.00009 0.00000 0.00088 0.00088 2.05730 A6 1.72290 0.00014 0.00000 -0.00134 -0.00134 1.72156 A7 2.09425 0.00001 0.00000 -0.00011 -0.00011 2.09415 A8 2.09442 0.00000 0.00000 0.00003 0.00003 2.09445 A9 2.01209 -0.00001 0.00000 0.00001 0.00001 2.01209 A10 2.06636 -0.00004 0.00000 -0.00007 -0.00007 2.06629 A11 2.08806 -0.00005 0.00000 0.00021 0.00021 2.08827 A12 2.11520 0.00009 0.00000 -0.00008 -0.00008 2.11512 A13 2.06646 -0.00004 0.00000 -0.00020 -0.00020 2.06626 A14 2.11470 0.00009 0.00000 0.00035 0.00035 2.11505 A15 2.08848 -0.00005 0.00000 -0.00018 -0.00018 2.08829 A16 2.11590 0.00003 0.00000 0.00017 0.00017 2.11608 A17 2.09454 -0.00002 0.00000 -0.00015 -0.00015 2.09438 A18 2.00283 -0.00001 0.00000 -0.00015 -0.00015 2.00268 A19 2.09407 0.00001 0.00000 0.00040 0.00040 2.09447 A20 2.11761 -0.00017 0.00000 -0.00094 -0.00094 2.11667 A21 2.00154 0.00013 0.00000 0.00066 0.00066 2.00221 A22 1.10663 0.00008 0.00000 -0.00012 -0.00012 1.10650 D1 0.00200 -0.00001 0.00000 -0.00210 -0.00210 -0.00010 D2 2.69875 0.00000 0.00000 -0.00228 -0.00228 2.69648 D3 -2.69430 -0.00004 0.00000 -0.00223 -0.00223 -2.69653 D4 0.00245 -0.00003 0.00000 -0.00241 -0.00241 0.00005 D5 1.33147 -0.00004 0.00000 -0.00216 -0.00216 1.32930 D6 -2.25496 -0.00003 0.00000 -0.00235 -0.00235 -2.25731 D7 -2.17131 0.00004 0.00000 0.00325 0.00325 -2.16806 D8 -0.24416 0.00002 0.00000 0.00335 0.00335 -0.24081 D9 2.03842 0.00006 0.00000 0.00268 0.00267 2.04109 D10 0.00114 -0.00004 0.00000 -0.00149 -0.00149 -0.00036 D11 -2.96374 -0.00006 0.00000 -0.00121 -0.00121 -2.96495 D12 2.96588 -0.00001 0.00000 -0.00113 -0.00113 2.96475 D13 0.00100 -0.00002 0.00000 -0.00084 -0.00084 0.00016 D14 0.01130 -0.00006 0.00000 0.00094 0.00094 0.01224 D15 -2.71632 -0.00002 0.00000 0.00041 0.00041 -2.71591 D16 -2.95128 -0.00009 0.00000 0.00060 0.00060 -2.95068 D17 0.60429 -0.00006 0.00000 0.00007 0.00007 0.60436 D18 -0.60276 -0.00001 0.00000 -0.00116 -0.00116 -0.60392 D19 2.95238 -0.00001 0.00000 -0.00076 -0.00076 2.95162 D20 2.71774 -0.00002 0.00000 -0.00087 -0.00087 2.71688 D21 -0.01030 -0.00002 0.00000 -0.00047 -0.00047 -0.01077 D22 -1.74913 -0.00023 0.00000 -0.00019 -0.00019 -1.74932 D23 1.78599 -0.00018 0.00000 -0.00066 -0.00066 1.78533 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.006005 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-5.193708D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431064 1.625047 1.625647 2 1 0 1.102727 2.450330 1.345854 3 1 0 -0.417161 1.906667 2.266266 4 6 0 0.899751 0.323906 1.630828 5 1 0 1.944055 0.114522 1.355073 6 1 0 0.424180 -0.429291 2.275593 7 6 0 -1.594548 0.897315 -0.022134 8 1 0 -2.655221 1.073624 0.218613 9 6 0 -1.121620 -0.417699 -0.016538 10 1 0 -1.827640 -1.227270 0.228738 11 6 0 0.229875 -0.692423 -0.104126 12 1 0 0.902567 -0.062917 -0.706521 13 1 0 0.596420 -1.711792 0.080452 14 6 0 -0.727469 1.969204 -0.115628 15 1 0 -1.094373 2.989852 0.061130 16 1 0 0.193665 1.908580 -0.715456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100230 0.000000 3 H 1.099632 1.858168 0.000000 4 C 1.382991 2.155015 2.154803 0.000000 5 H 2.155003 2.482724 3.101193 1.100205 0.000000 6 H 2.154712 3.101139 2.482870 1.099635 1.858255 7 C 2.710698 3.399786 2.764382 3.046738 3.877006 8 H 3.436418 4.157904 3.145752 3.897981 4.833711 9 C 3.046377 3.876780 3.333187 2.711040 3.400432 10 H 3.897282 4.833191 3.995313 3.436664 4.158691 11 C 2.898837 3.569482 3.576685 2.119368 2.391408 12 H 2.917283 3.250956 3.802421 2.369143 2.316538 13 H 3.680960 4.379595 4.347226 2.576770 2.603114 14 C 2.119594 2.391031 2.402835 2.899131 3.569292 15 H 2.576308 2.601701 2.548437 3.680728 4.378796 16 H 2.370129 2.317085 3.043645 2.918012 3.251091 6 7 8 9 10 6 H 0.000000 7 C 3.333871 0.000000 8 H 3.996577 1.101849 0.000000 9 C 2.764688 1.397481 2.152039 0.000000 10 H 3.145961 2.152005 2.445221 1.101830 0.000000 11 C 2.402094 2.421261 3.398067 1.381913 2.151796 12 H 3.042382 2.761524 3.847785 2.167782 3.111986 13 H 2.548160 3.408563 4.283783 2.153078 2.476452 14 C 3.577291 1.381852 2.151745 2.421256 3.398000 15 H 4.347458 2.153096 2.476485 3.408545 4.283677 16 H 3.803308 2.168193 3.112200 2.762252 3.848471 11 12 13 14 15 11 C 0.000000 12 H 1.100760 0.000000 13 H 1.098881 1.852523 0.000000 14 C 2.828585 2.671270 3.916741 0.000000 15 H 3.916643 3.727795 4.996460 1.098902 0.000000 16 H 2.672124 2.095094 3.728642 1.100889 1.852371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455110 -0.692750 0.252380 2 1 0 -1.999572 -1.243591 -0.529056 3 1 0 -1.299244 -1.242156 1.192086 4 6 0 -1.456683 0.690241 0.251751 5 1 0 -2.002303 1.239131 -0.530215 6 1 0 -1.302011 1.240712 1.191035 7 6 0 1.255364 -0.697627 0.286947 8 1 0 1.843567 -1.221036 1.057746 9 6 0 1.254110 0.699853 0.287035 10 1 0 1.841097 1.224184 1.058107 11 6 0 0.382590 1.414648 -0.512468 12 1 0 0.089100 1.047326 -1.507762 13 1 0 0.270282 2.498538 -0.370660 14 6 0 0.385327 -1.413936 -0.512711 15 1 0 0.274271 -2.497921 -0.370488 16 1 0 0.091226 -1.047767 -1.508393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755238 3.8586127 2.4544200 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 142.1978994194 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000018 0.000942 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) = 0.111654876814 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092409 -0.000063104 -0.000022716 2 1 -0.000013979 -0.000006688 -0.000014617 3 1 -0.000013153 -0.000010011 -0.000027568 4 6 -0.000046527 0.000105781 0.000010420 5 1 -0.000011023 -0.000015032 -0.000023344 6 1 0.000005520 -0.000006260 -0.000004744 7 6 0.000013872 0.000013275 -0.000071226 8 1 0.000011178 0.000009506 0.000019598 9 6 0.000066028 -0.000011793 -0.000017131 10 1 0.000004959 -0.000012465 -0.000004067 11 6 -0.000079044 0.000017442 0.000007775 12 1 0.000006559 0.000004458 0.000016012 13 1 0.000003120 0.000005089 0.000011786 14 6 0.000052571 0.000031722 0.000039755 15 1 -0.000026858 -0.000008822 -0.000017843 16 1 -0.000065631 -0.000053099 0.000097909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105781 RMS 0.000038267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133071 RMS 0.000036379 Search for a saddle point. Step number 32 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21849 0.00630 0.01432 0.01765 0.02174 Eigenvalues --- 0.02845 0.02964 0.03426 0.04321 0.04617 Eigenvalues --- 0.05275 0.05703 0.07530 0.09467 0.10024 Eigenvalues --- 0.10636 0.11853 0.12245 0.13028 0.13645 Eigenvalues --- 0.15536 0.16541 0.17588 0.22698 0.29862 Eigenvalues --- 0.31910 0.32407 0.33958 0.34324 0.37335 Eigenvalues --- 0.39070 0.40149 0.41256 0.41772 0.42259 Eigenvalues --- 0.45909 0.68090 0.70384 0.91788 1.03415 Eigenvalues --- 1.09658 1.82343 Eigenvectors required to have negative eigenvalues: A22 D3 D18 R4 D2 1 -0.39524 0.32852 -0.32296 -0.28250 -0.25838 D17 R8 D6 D20 R3 1 0.22385 -0.20344 -0.19769 -0.18727 0.17931 RFO step: Lambda0=1.388947159D-08 Lambda=-3.03638669D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056126 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07913 -0.00001 0.00000 -0.00005 -0.00005 2.07909 R2 2.07800 -0.00001 0.00000 -0.00001 -0.00001 2.07799 R3 2.61347 -0.00010 0.00000 -0.00006 -0.00006 2.61342 R4 4.47889 -0.00008 0.00000 -0.00203 -0.00203 4.47687 R5 2.07909 0.00000 0.00000 0.00001 0.00001 2.07910 R6 2.07801 0.00000 0.00000 0.00002 0.00002 2.07803 R7 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 R8 2.64086 0.00000 0.00000 -0.00002 -0.00002 2.64084 R9 2.61132 -0.00004 0.00000 0.00004 0.00004 2.61137 R10 2.08216 0.00001 0.00000 0.00003 0.00003 2.08218 R11 2.61144 -0.00008 0.00000 -0.00001 -0.00001 2.61143 R12 2.08013 0.00000 0.00000 -0.00001 -0.00001 2.08012 R13 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R14 2.07662 0.00000 0.00000 -0.00004 -0.00004 2.07658 R15 2.08038 -0.00005 0.00000 -0.00009 -0.00009 2.08029 A1 2.01192 0.00000 0.00000 0.00013 0.00013 2.01205 A2 2.09413 0.00001 0.00000 0.00017 0.00017 2.09430 A3 1.28724 0.00000 0.00000 -0.00015 -0.00015 1.28708 A4 2.09460 0.00000 0.00000 -0.00015 -0.00015 2.09445 A5 2.05730 0.00001 0.00000 0.00036 0.00036 2.05767 A6 1.72156 -0.00004 0.00000 -0.00044 -0.00044 1.72112 A7 2.09415 0.00001 0.00000 0.00004 0.00004 2.09419 A8 2.09445 0.00001 0.00000 -0.00003 -0.00003 2.09442 A9 2.01209 -0.00001 0.00000 -0.00009 -0.00009 2.01200 A10 2.06629 0.00002 0.00000 0.00009 0.00009 2.06638 A11 2.08827 0.00001 0.00000 -0.00013 -0.00013 2.08815 A12 2.11512 -0.00004 0.00000 0.00000 0.00000 2.11512 A13 2.06626 0.00003 0.00000 0.00015 0.00015 2.06641 A14 2.11505 -0.00003 0.00000 0.00005 0.00005 2.11510 A15 2.08829 0.00000 0.00000 -0.00018 -0.00018 2.08811 A16 2.11608 0.00001 0.00000 0.00010 0.00010 2.11618 A17 2.09438 0.00000 0.00000 -0.00008 -0.00008 2.09430 A18 2.00268 0.00000 0.00000 -0.00005 -0.00005 2.00262 A19 2.09447 0.00002 0.00000 -0.00007 -0.00007 2.09440 A20 2.11667 -0.00009 0.00000 -0.00030 -0.00030 2.11637 A21 2.00221 0.00005 0.00000 0.00038 0.00038 2.00259 A22 1.10650 0.00013 0.00000 0.00082 0.00082 1.10732 D1 -0.00010 0.00001 0.00000 0.00015 0.00015 0.00005 D2 2.69648 0.00003 0.00000 -0.00008 -0.00008 2.69639 D3 -2.69653 -0.00004 0.00000 -0.00026 -0.00026 -2.69679 D4 0.00005 -0.00002 0.00000 -0.00049 -0.00049 -0.00045 D5 1.32930 -0.00002 0.00000 -0.00026 -0.00026 1.32904 D6 -2.25731 0.00000 0.00000 -0.00050 -0.00050 -2.25781 D7 -2.16806 0.00000 0.00000 0.00057 0.00057 -2.16750 D8 -0.24081 0.00000 0.00000 0.00061 0.00061 -0.24021 D9 2.04109 -0.00003 0.00000 0.00028 0.00028 2.04137 D10 -0.00036 0.00002 0.00000 -0.00023 -0.00023 -0.00059 D11 -2.96495 0.00005 0.00000 -0.00032 -0.00032 -2.96527 D12 2.96475 0.00001 0.00000 -0.00048 -0.00048 2.96427 D13 0.00016 0.00003 0.00000 -0.00056 -0.00056 -0.00041 D14 0.01224 -0.00001 0.00000 -0.00041 -0.00041 0.01183 D15 -2.71591 0.00004 0.00000 -0.00051 -0.00051 -2.71642 D16 -2.95068 0.00000 0.00000 -0.00018 -0.00018 -2.95086 D17 0.60436 0.00006 0.00000 -0.00029 -0.00029 0.60407 D18 -0.60392 0.00000 0.00000 -0.00039 -0.00039 -0.60430 D19 2.95162 -0.00002 0.00000 -0.00029 -0.00029 2.95133 D20 2.71688 0.00003 0.00000 -0.00050 -0.00050 2.71637 D21 -0.01077 0.00000 0.00000 -0.00041 -0.00041 -0.01118 D22 -1.74932 0.00000 0.00000 0.00012 0.00012 -1.74920 D23 1.78533 0.00005 0.00000 0.00010 0.00010 1.78544 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-1.448756D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 1.625088 1.625737 2 1 0 1.102516 2.450573 1.345826 3 1 0 -0.417008 1.906275 2.266572 4 6 0 0.899957 0.324004 1.630443 5 1 0 1.944183 0.114716 1.354303 6 1 0 0.424758 -0.429316 2.275357 7 6 0 -1.594689 0.897382 -0.022476 8 1 0 -2.655462 1.073793 0.217737 9 6 0 -1.121756 -0.417620 -0.016573 10 1 0 -1.827724 -1.227281 0.228614 11 6 0 0.229739 -0.692413 -0.103862 12 1 0 0.902589 -0.063315 -0.706496 13 1 0 0.596162 -1.711746 0.081240 14 6 0 -0.727542 1.969303 -0.115327 15 1 0 -1.094686 2.989910 0.061038 16 1 0 0.194041 1.908303 -0.714344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100205 0.000000 3 H 1.099626 1.858221 0.000000 4 C 1.382961 2.155071 2.154678 0.000000 5 H 2.155004 2.482882 3.101151 1.100210 0.000000 6 H 2.154674 3.101152 2.482666 1.099645 1.858215 7 C 2.711154 3.399937 2.764876 3.046992 3.877074 8 H 3.437124 4.158185 3.146653 3.898580 4.834081 9 C 3.046554 3.876861 3.333153 2.711087 3.400392 10 H 3.897520 4.833330 3.995318 3.436838 4.158776 11 C 2.898776 3.569551 3.576369 2.118987 2.391029 12 H 2.917573 3.251404 3.802598 2.368819 2.315924 13 H 3.680645 4.379552 4.346523 2.576160 2.602655 14 C 2.119541 2.390754 2.402883 2.898875 3.568952 15 H 2.576689 2.601781 2.549097 3.680854 4.378812 16 H 2.369057 2.315963 3.042900 2.916564 3.249500 6 7 8 9 10 6 H 0.000000 7 C 3.334416 0.000000 8 H 3.997611 1.101845 0.000000 9 C 2.764922 1.397473 2.152085 0.000000 10 H 3.146361 2.152102 2.445447 1.101843 0.000000 11 C 2.401653 2.421282 3.398131 1.381908 2.151692 12 H 3.041994 2.761742 3.847979 2.167833 3.111889 13 H 2.547186 3.408538 4.283797 2.153038 2.476216 14 C 3.577225 1.381875 2.151684 2.421272 3.398065 15 H 4.347761 2.153056 2.476303 3.408522 4.283705 16 H 3.802105 2.167994 3.112049 2.761906 3.848193 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098894 1.852498 0.000000 14 C 2.828647 2.671767 3.916752 0.000000 15 H 3.916732 3.728324 4.996493 1.098881 0.000000 16 H 2.671644 2.095084 3.728191 1.100844 1.852541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454903 -0.693413 0.252578 2 1 0 -1.998945 -1.244806 -0.528726 3 1 0 -1.298666 -1.242349 1.192492 4 6 0 -1.456930 0.689547 0.251551 5 1 0 -2.002664 1.238073 -0.530597 6 1 0 -1.302720 1.240313 1.190750 7 6 0 1.256035 -0.697088 0.286550 8 1 0 1.844986 -1.220361 1.056865 9 6 0 1.253905 0.700383 0.286907 10 1 0 1.840794 1.225083 1.057822 11 6 0 0.381751 1.414838 -0.512199 12 1 0 0.088430 1.047833 -1.507653 13 1 0 0.268693 2.498596 -0.369872 14 6 0 0.385773 -1.413806 -0.512535 15 1 0 0.275696 -2.497892 -0.370483 16 1 0 0.090611 -1.047250 -1.507710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759852 3.8585880 2.4542157 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 142.1989197140 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000061 -0.000234 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654720648 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.000011152 -0.000026445 -0.000041936 2 1 0.000004953 0.000001156 0.000003624 3 1 -0.000010259 0.000007818 -0.000018442 4 6 -0.000019812 0.000025208 0.000015790 5 1 -0.000000225 -0.000004530 -0.000011964 6 1 0.000006544 -0.000000948 0.000008484 7 6 0.000015496 -0.000004694 -0.000022108 8 1 0.000003709 -0.000002686 0.000012731 9 6 0.000020343 0.000010375 -0.000022827 10 1 -0.000004786 0.000005775 -0.000005270 11 6 -0.000022418 0.000013233 0.000025203 12 1 -0.000000885 0.000011082 -0.000001002 13 1 0.000000256 0.000000721 -0.000003905 14 6 0.000057438 -0.000021964 0.000039056 15 1 -0.000007536 -0.000000168 -0.000010809 16 1 -0.000053970 -0.000013933 0.000033378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057438 RMS 0.000019311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060863 RMS 0.000020641 Search for a saddle point. Step number 33 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.22651 0.00511 0.01422 0.01818 0.02098 Eigenvalues --- 0.02871 0.03306 0.03547 0.04294 0.04733 Eigenvalues --- 0.05059 0.05689 0.07560 0.09486 0.10030 Eigenvalues --- 0.10573 0.11784 0.12293 0.13012 0.13643 Eigenvalues --- 0.15488 0.16377 0.17699 0.22628 0.29865 Eigenvalues --- 0.31909 0.32412 0.33976 0.34314 0.37037 Eigenvalues --- 0.39059 0.40124 0.41252 0.41756 0.42231 Eigenvalues --- 0.45821 0.68111 0.70398 0.91976 1.03453 Eigenvalues --- 1.09890 1.81731 Eigenvectors required to have negative eigenvalues: A22 D18 D3 R4 D2 1 -0.39238 -0.32238 0.31725 -0.29230 -0.26759 D17 D6 R8 D20 R3 1 0.21834 -0.21284 -0.20645 -0.19164 0.18284 RFO step: Lambda0=1.898113153D-09 Lambda=-7.33260818D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020601 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07909 0.00000 0.00000 0.00003 0.00003 2.07911 R2 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R3 2.61342 -0.00002 0.00000 -0.00003 -0.00003 2.61339 R4 4.47687 -0.00004 0.00000 -0.00076 -0.00076 4.47611 R5 2.07910 0.00000 0.00000 0.00001 0.00001 2.07910 R6 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07802 R7 2.08219 0.00000 0.00000 0.00000 0.00000 2.08218 R8 2.64084 -0.00004 0.00000 -0.00001 -0.00001 2.64083 R9 2.61137 -0.00003 0.00000 -0.00004 -0.00004 2.61133 R10 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R11 2.61143 -0.00003 0.00000 -0.00005 -0.00005 2.61138 R12 2.08012 0.00001 0.00000 0.00001 0.00001 2.08013 R13 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R15 2.08029 -0.00004 0.00000 -0.00009 -0.00009 2.08020 A1 2.01205 0.00000 0.00000 -0.00006 -0.00006 2.01199 A2 2.09430 0.00000 0.00000 0.00000 0.00000 2.09430 A3 1.28708 -0.00001 0.00000 0.00013 0.00013 1.28722 A4 2.09445 0.00000 0.00000 0.00005 0.00005 2.09449 A5 2.05767 -0.00002 0.00000 -0.00020 -0.00020 2.05747 A6 1.72112 0.00003 0.00000 0.00009 0.00009 1.72121 A7 2.09419 0.00000 0.00000 0.00002 0.00002 2.09421 A8 2.09442 0.00000 0.00000 0.00006 0.00006 2.09448 A9 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01200 A10 2.06638 0.00002 0.00000 -0.00003 -0.00003 2.06634 A11 2.08815 0.00003 0.00000 0.00008 0.00008 2.08822 A12 2.11512 -0.00005 0.00000 -0.00003 -0.00003 2.11509 A13 2.06641 0.00001 0.00000 -0.00014 -0.00014 2.06627 A14 2.11510 -0.00004 0.00000 0.00003 0.00003 2.11513 A15 2.08811 0.00003 0.00000 0.00010 0.00010 2.08821 A16 2.11618 -0.00001 0.00000 -0.00002 -0.00002 2.11616 A17 2.09430 0.00001 0.00000 0.00002 0.00002 2.09433 A18 2.00262 0.00000 0.00000 0.00000 0.00000 2.00263 A19 2.09440 0.00002 0.00000 0.00006 0.00006 2.09446 A20 2.11637 -0.00006 0.00000 -0.00012 -0.00012 2.11625 A21 2.00259 0.00003 0.00000 0.00006 0.00006 2.00265 A22 1.10732 -0.00004 0.00000 0.00012 0.00012 1.10744 D1 0.00005 -0.00001 0.00000 -0.00027 -0.00027 -0.00021 D2 2.69639 -0.00001 0.00000 -0.00008 -0.00008 2.69631 D3 -2.69679 -0.00001 0.00000 -0.00022 -0.00022 -2.69701 D4 -0.00045 -0.00001 0.00000 -0.00003 -0.00003 -0.00048 D5 1.32904 0.00000 0.00000 -0.00006 -0.00006 1.32897 D6 -2.25781 0.00000 0.00000 0.00012 0.00012 -2.25768 D7 -2.16750 -0.00001 0.00000 -0.00005 -0.00005 -2.16754 D8 -0.24021 -0.00001 0.00000 -0.00003 -0.00003 -0.24024 D9 2.04137 -0.00001 0.00000 -0.00003 -0.00003 2.04135 D10 -0.00059 0.00001 0.00000 0.00005 0.00005 -0.00054 D11 -2.96527 0.00002 0.00000 0.00010 0.00010 -2.96517 D12 2.96427 0.00001 0.00000 0.00013 0.00013 2.96440 D13 -0.00041 0.00002 0.00000 0.00018 0.00018 -0.00022 D14 0.01183 -0.00001 0.00000 -0.00017 -0.00017 0.01166 D15 -2.71642 0.00001 0.00000 -0.00018 -0.00018 -2.71660 D16 -2.95086 -0.00001 0.00000 -0.00025 -0.00025 -2.95110 D17 0.60407 0.00001 0.00000 -0.00026 -0.00026 0.60382 D18 -0.60430 0.00000 0.00000 -0.00012 -0.00012 -0.60442 D19 2.95133 0.00000 0.00000 -0.00015 -0.00015 2.95118 D20 2.71637 0.00001 0.00000 -0.00004 -0.00004 2.71633 D21 -0.01118 0.00001 0.00000 -0.00008 -0.00008 -0.01126 D22 -1.74920 -0.00002 0.00000 -0.00006 -0.00006 -1.74927 D23 1.78544 0.00001 0.00000 -0.00007 -0.00007 1.78536 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.571421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.383 -DE/DX = 0.0 ! ! R4 R(1,16) 2.3691 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R7 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R8 R(7,9) 1.3975 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3819 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3819 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R15 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2819 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9947 -DE/DX = 0.0 ! ! A3 A(2,1,16) 73.7445 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.003 -DE/DX = 0.0 ! ! A5 A(3,1,16) 117.8956 -DE/DX = 0.0 ! ! A6 A(4,1,16) 98.6131 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.988 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0012 -DE/DX = 0.0 ! ! A9 A(5,4,6) 115.2794 -DE/DX = 0.0 ! ! A10 A(8,7,9) 118.3946 -DE/DX = 0.0 ! ! A11 A(8,7,14) 119.6419 -DE/DX = 0.0 ! ! A12 A(9,7,14) 121.1877 -DE/DX = 0.0 ! ! A13 A(7,9,10) 118.3963 -DE/DX = 0.0 ! ! A14 A(7,9,11) 121.1861 -DE/DX = 0.0 ! ! A15 A(10,9,11) 119.6401 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.2482 -DE/DX = 0.0 ! ! A17 A(9,11,13) 119.9948 -DE/DX = 0.0 ! ! A18 A(12,11,13) 114.742 -DE/DX = 0.0 ! ! A19 A(7,14,15) 120.0004 -DE/DX = 0.0 ! ! A20 A(7,14,16) 121.2592 -DE/DX = -0.0001 ! ! A21 A(15,14,16) 114.7398 -DE/DX = 0.0 ! ! A22 A(1,16,14) 63.4448 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.003 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.492 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -154.5147 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0257 -DE/DX = 0.0 ! ! D5 D(16,1,4,5) 76.1483 -DE/DX = 0.0 ! ! D6 D(16,1,4,6) -129.3628 -DE/DX = 0.0 ! ! D7 D(2,1,16,14) -124.1884 -DE/DX = 0.0 ! ! D8 D(3,1,16,14) -13.7628 -DE/DX = 0.0 ! ! D9 D(4,1,16,14) 116.962 -DE/DX = 0.0 ! ! D10 D(8,7,9,10) -0.0337 -DE/DX = 0.0 ! ! D11 D(8,7,9,11) -169.8972 -DE/DX = 0.0 ! ! D12 D(14,7,9,10) 169.8402 -DE/DX = 0.0 ! ! D13 D(14,7,9,11) -0.0232 -DE/DX = 0.0 ! ! D14 D(8,7,14,15) 0.6779 -DE/DX = 0.0 ! ! D15 D(8,7,14,16) -155.6396 -DE/DX = 0.0 ! ! D16 D(9,7,14,15) -169.0717 -DE/DX = 0.0 ! ! D17 D(9,7,14,16) 34.6108 -DE/DX = 0.0 ! ! D18 D(7,9,11,12) -34.6239 -DE/DX = 0.0 ! ! D19 D(7,9,11,13) 169.0988 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 155.6367 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -0.6405 -DE/DX = 0.0 ! ! D22 D(7,14,16,1) -100.222 -DE/DX = 0.0 ! ! D23 D(15,14,16,1) 102.298 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 1.625088 1.625737 2 1 0 1.102516 2.450573 1.345826 3 1 0 -0.417008 1.906275 2.266572 4 6 0 0.899957 0.324004 1.630443 5 1 0 1.944183 0.114716 1.354303 6 1 0 0.424758 -0.429316 2.275357 7 6 0 -1.594689 0.897382 -0.022476 8 1 0 -2.655462 1.073793 0.217737 9 6 0 -1.121756 -0.417620 -0.016573 10 1 0 -1.827724 -1.227281 0.228614 11 6 0 0.229739 -0.692413 -0.103862 12 1 0 0.902589 -0.063315 -0.706496 13 1 0 0.596162 -1.711746 0.081240 14 6 0 -0.727542 1.969303 -0.115327 15 1 0 -1.094686 2.989910 0.061038 16 1 0 0.194041 1.908303 -0.714344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100205 0.000000 3 H 1.099626 1.858221 0.000000 4 C 1.382961 2.155071 2.154678 0.000000 5 H 2.155004 2.482882 3.101151 1.100210 0.000000 6 H 2.154674 3.101152 2.482666 1.099645 1.858215 7 C 2.711154 3.399937 2.764876 3.046992 3.877074 8 H 3.437124 4.158185 3.146653 3.898580 4.834081 9 C 3.046554 3.876861 3.333153 2.711087 3.400392 10 H 3.897520 4.833330 3.995318 3.436838 4.158776 11 C 2.898776 3.569551 3.576369 2.118987 2.391029 12 H 2.917573 3.251404 3.802598 2.368819 2.315924 13 H 3.680645 4.379552 4.346523 2.576160 2.602655 14 C 2.119541 2.390754 2.402883 2.898875 3.568952 15 H 2.576689 2.601781 2.549097 3.680854 4.378812 16 H 2.369057 2.315963 3.042900 2.916564 3.249500 6 7 8 9 10 6 H 0.000000 7 C 3.334416 0.000000 8 H 3.997611 1.101845 0.000000 9 C 2.764922 1.397473 2.152085 0.000000 10 H 3.146361 2.152102 2.445447 1.101843 0.000000 11 C 2.401653 2.421282 3.398131 1.381908 2.151692 12 H 3.041994 2.761742 3.847979 2.167833 3.111889 13 H 2.547186 3.408538 4.283797 2.153038 2.476216 14 C 3.577225 1.381875 2.151684 2.421272 3.398065 15 H 4.347761 2.153056 2.476303 3.408522 4.283705 16 H 3.802105 2.167994 3.112049 2.761906 3.848193 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098894 1.852498 0.000000 14 C 2.828647 2.671767 3.916752 0.000000 15 H 3.916732 3.728324 4.996493 1.098881 0.000000 16 H 2.671644 2.095084 3.728191 1.100844 1.852541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454903 -0.693413 0.252578 2 1 0 -1.998945 -1.244806 -0.528726 3 1 0 -1.298666 -1.242349 1.192492 4 6 0 -1.456930 0.689547 0.251551 5 1 0 -2.002664 1.238073 -0.530597 6 1 0 -1.302720 1.240313 1.190750 7 6 0 1.256035 -0.697088 0.286550 8 1 0 1.844986 -1.220361 1.056865 9 6 0 1.253905 0.700383 0.286907 10 1 0 1.840794 1.225083 1.057822 11 6 0 0.381751 1.414838 -0.512199 12 1 0 0.088430 1.047833 -1.507653 13 1 0 0.268693 2.498596 -0.369872 14 6 0 0.385773 -1.413806 -0.512535 15 1 0 0.275696 -2.497892 -0.370483 16 1 0 0.090611 -1.047250 -1.507710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759852 3.8585880 2.4542157 ********************************************************************** 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 -- -1.36473 -1.17077 -1.10551 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 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 4.212157 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895367 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892011 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165166 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890074 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.897627 0.000000 0.000000 0.000000 14 C 0.000000 4.169151 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890058 Mulliken charges: 1 1 C -0.212157 2 H 0.104633 3 H 0.107996 4 C -0.212143 5 H 0.104612 6 H 0.107989 7 C -0.165078 8 H 0.121459 9 C -0.165166 10 H 0.121463 11 C -0.169083 12 H 0.109926 13 H 0.102373 14 C -0.169151 15 H 0.102384 16 H 0.109942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000473 4 C 0.000458 7 C -0.043619 9 C -0.043702 11 C 0.043216 14 C 0.043175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0008 Z= -0.1267 Tot= 0.5605 N-N= 1.421989197140D+02 E-N=-2.403658446795D+02 KE=-2.140078236953D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RAM1|ZDO|C6H10|SA4213|10-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,0.4311918108,1.6250878576,1.62573 71787|H,1.1025160969,2.4505728724,1.345826434|H,-0.4170079434,1.906274 6088,2.2665720354|C,0.8999571605,0.3240040071,1.630442885|H,1.94418315 5,0.1147162265,1.3543028375|H,0.4247581905,-0.4293156644,2.275357491|C ,-1.5946888637,0.8973817464,-0.0224758889|H,-2.655461617,1.0737934209, 0.2177369893|C,-1.1217562971,-0.4176203239,-0.0165734365|H,-1.82772405 07,-1.2272810694,0.228613755|C,0.2297390836,-0.692412603,-0.1038618621 |H,0.9025889421,-0.0633149343,-0.7064958678|H,0.5961617435,-1.71174599 44,0.0812401281|C,-0.7275420076,1.9693025841,-0.1153272583|H,-1.094685 7323,2.9899099653,0.0610376922|H,0.1940412188,1.9083028703,-0.71434357 26||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6.072e-009|RM SF=1.931e-005|Dipole=0.1877996,0.0679588,0.0935389|PG=C01 [X(C6H10)]|| @ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 12:38:43 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4311918108,1.6250878576,1.6257371787 H,0,1.1025160969,2.4505728724,1.345826434 H,0,-0.4170079434,1.9062746088,2.2665720354 C,0,0.8999571605,0.3240040071,1.630442885 H,0,1.944183155,0.1147162265,1.3543028375 H,0,0.4247581905,-0.4293156644,2.275357491 C,0,-1.5946888637,0.8973817464,-0.0224758889 H,0,-2.655461617,1.0737934209,0.2177369893 C,0,-1.1217562971,-0.4176203239,-0.0165734365 H,0,-1.8277240507,-1.2272810694,0.228613755 C,0,0.2297390836,-0.692412603,-0.1038618621 H,0,0.9025889421,-0.0633149343,-0.7064958678 H,0,0.5961617435,-1.7117459944,0.0812401281 C,0,-0.7275420076,1.9693025841,-0.1153272583 H,0,-1.0946857323,2.9899099653,0.0610376922 H,0,0.1940412188,1.9083028703,-0.7143435726 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.383 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.3691 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.3975 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2819 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9947 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 73.7445 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.003 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 117.8956 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 98.6131 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.988 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0012 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 115.2794 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 118.3946 calculate D2E/DX2 analytically ! ! A11 A(8,7,14) 119.6419 calculate D2E/DX2 analytically ! ! A12 A(9,7,14) 121.1877 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 118.3963 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 121.1861 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 119.6401 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 121.2482 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 119.9948 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 114.742 calculate D2E/DX2 analytically ! ! A19 A(7,14,15) 120.0004 calculate D2E/DX2 analytically ! ! A20 A(7,14,16) 121.2592 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 114.7398 calculate D2E/DX2 analytically ! ! A22 A(1,16,14) 63.4448 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.003 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.492 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -154.5147 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.0257 calculate D2E/DX2 analytically ! ! D5 D(16,1,4,5) 76.1483 calculate D2E/DX2 analytically ! ! D6 D(16,1,4,6) -129.3628 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,14) -124.1884 calculate D2E/DX2 analytically ! ! D8 D(3,1,16,14) -13.7628 calculate D2E/DX2 analytically ! ! D9 D(4,1,16,14) 116.962 calculate D2E/DX2 analytically ! ! D10 D(8,7,9,10) -0.0337 calculate D2E/DX2 analytically ! ! D11 D(8,7,9,11) -169.8972 calculate D2E/DX2 analytically ! ! D12 D(14,7,9,10) 169.8402 calculate D2E/DX2 analytically ! ! D13 D(14,7,9,11) -0.0232 calculate D2E/DX2 analytically ! ! D14 D(8,7,14,15) 0.6779 calculate D2E/DX2 analytically ! ! D15 D(8,7,14,16) -155.6396 calculate D2E/DX2 analytically ! ! D16 D(9,7,14,15) -169.0717 calculate D2E/DX2 analytically ! ! D17 D(9,7,14,16) 34.6108 calculate D2E/DX2 analytically ! ! D18 D(7,9,11,12) -34.6239 calculate D2E/DX2 analytically ! ! D19 D(7,9,11,13) 169.0988 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) 155.6367 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) -0.6405 calculate D2E/DX2 analytically ! ! D22 D(7,14,16,1) -100.222 calculate D2E/DX2 analytically ! ! D23 D(15,14,16,1) 102.298 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 1.625088 1.625737 2 1 0 1.102516 2.450573 1.345826 3 1 0 -0.417008 1.906275 2.266572 4 6 0 0.899957 0.324004 1.630443 5 1 0 1.944183 0.114716 1.354303 6 1 0 0.424758 -0.429316 2.275357 7 6 0 -1.594689 0.897382 -0.022476 8 1 0 -2.655462 1.073793 0.217737 9 6 0 -1.121756 -0.417620 -0.016573 10 1 0 -1.827724 -1.227281 0.228614 11 6 0 0.229739 -0.692413 -0.103862 12 1 0 0.902589 -0.063315 -0.706496 13 1 0 0.596162 -1.711746 0.081240 14 6 0 -0.727542 1.969303 -0.115327 15 1 0 -1.094686 2.989910 0.061038 16 1 0 0.194041 1.908303 -0.714344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100205 0.000000 3 H 1.099626 1.858221 0.000000 4 C 1.382961 2.155071 2.154678 0.000000 5 H 2.155004 2.482882 3.101151 1.100210 0.000000 6 H 2.154674 3.101152 2.482666 1.099645 1.858215 7 C 2.711154 3.399937 2.764876 3.046992 3.877074 8 H 3.437124 4.158185 3.146653 3.898580 4.834081 9 C 3.046554 3.876861 3.333153 2.711087 3.400392 10 H 3.897520 4.833330 3.995318 3.436838 4.158776 11 C 2.898776 3.569551 3.576369 2.118987 2.391029 12 H 2.917573 3.251404 3.802598 2.368819 2.315924 13 H 3.680645 4.379552 4.346523 2.576160 2.602655 14 C 2.119541 2.390754 2.402883 2.898875 3.568952 15 H 2.576689 2.601781 2.549097 3.680854 4.378812 16 H 2.369057 2.315963 3.042900 2.916564 3.249500 6 7 8 9 10 6 H 0.000000 7 C 3.334416 0.000000 8 H 3.997611 1.101845 0.000000 9 C 2.764922 1.397473 2.152085 0.000000 10 H 3.146361 2.152102 2.445447 1.101843 0.000000 11 C 2.401653 2.421282 3.398131 1.381908 2.151692 12 H 3.041994 2.761742 3.847979 2.167833 3.111889 13 H 2.547186 3.408538 4.283797 2.153038 2.476216 14 C 3.577225 1.381875 2.151684 2.421272 3.398065 15 H 4.347761 2.153056 2.476303 3.408522 4.283705 16 H 3.802105 2.167994 3.112049 2.761906 3.848193 11 12 13 14 15 11 C 0.000000 12 H 1.100754 0.000000 13 H 1.098894 1.852498 0.000000 14 C 2.828647 2.671767 3.916752 0.000000 15 H 3.916732 3.728324 4.996493 1.098881 0.000000 16 H 2.671644 2.095084 3.728191 1.100844 1.852541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454903 -0.693413 0.252578 2 1 0 -1.998945 -1.244806 -0.528726 3 1 0 -1.298666 -1.242349 1.192492 4 6 0 -1.456930 0.689547 0.251551 5 1 0 -2.002664 1.238073 -0.530597 6 1 0 -1.302720 1.240313 1.190750 7 6 0 1.256035 -0.697088 0.286550 8 1 0 1.844986 -1.220361 1.056865 9 6 0 1.253905 0.700383 0.286907 10 1 0 1.840794 1.225083 1.057822 11 6 0 0.381751 1.414838 -0.512199 12 1 0 0.088430 1.047833 -1.507653 13 1 0 0.268693 2.498596 -0.369872 14 6 0 0.385773 -1.413806 -0.512535 15 1 0 0.275696 -2.497892 -0.370483 16 1 0 0.090611 -1.047250 -1.507710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759852 3.8585880 2.4542157 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 142.1989197140 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 2\Diels Alder (Cis-butadiene and Ethene)\Sarah\2nd Try\P2_OptBernyTS_Diels_Alder_Semi_AM1 SA4213TS.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) = 0.111654720649 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.03D-08 Max=3.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.18D-09 Max=5.75D-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 -- -1.36473 -1.17077 -1.10551 -0.89140 -0.80925 Alpha occ. eigenvalues -- -0.68410 -0.61837 -0.58399 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32498 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19149 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 4.212157 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895367 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892004 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212143 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895388 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892011 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165078 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878541 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165166 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878537 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169083 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890074 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.897627 0.000000 0.000000 0.000000 14 C 0.000000 4.169151 0.000000 0.000000 15 H 0.000000 0.000000 0.897616 0.000000 16 H 0.000000 0.000000 0.000000 0.890058 Mulliken charges: 1 1 C -0.212157 2 H 0.104633 3 H 0.107996 4 C -0.212143 5 H 0.104612 6 H 0.107989 7 C -0.165078 8 H 0.121459 9 C -0.165166 10 H 0.121463 11 C -0.169083 12 H 0.109926 13 H 0.102373 14 C -0.169151 15 H 0.102384 16 H 0.109942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000473 4 C 0.000458 7 C -0.043619 9 C -0.043702 11 C 0.043216 14 C 0.043175 APT charges: 1 1 C -0.128972 2 H 0.064632 3 H 0.052390 4 C -0.129123 5 H 0.064599 6 H 0.052415 7 C -0.168845 8 H 0.101516 9 C -0.169046 10 H 0.101523 11 C -0.032716 12 H 0.044899 13 H 0.067320 14 C -0.032859 15 H 0.067316 16 H 0.044913 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011950 4 C -0.012110 7 C -0.067328 9 C -0.067524 11 C 0.079503 14 C 0.079370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0008 Z= -0.1267 Tot= 0.5605 N-N= 1.421989197140D+02 E-N=-2.403658446799D+02 KE=-2.140078236969D+01 Exact polarizability: 66.763 -0.012 74.366 8.389 0.016 41.033 Approx polarizability: 55.346 -0.010 63.274 7.297 0.011 28.368 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 --- -956.3831 -0.0297 -0.0142 -0.0032 3.5585 4.9299 Low frequencies --- 5.7661 147.3554 246.6627 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3277245 1.4060329 1.2371911 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 -- -956.3831 147.3553 246.6627 Red. masses -- 6.2262 1.9526 4.8576 Frc consts -- 3.3553 0.0250 0.1741 IR Inten -- 5.6182 0.2698 0.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 -0.12 0.06 -0.02 0.17 0.03 0.23 0.03 2 1 -0.21 0.06 0.09 0.02 -0.26 0.37 0.14 0.15 0.03 3 1 -0.22 0.06 0.09 0.21 0.23 0.29 0.19 0.27 0.02 4 6 0.29 0.13 -0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 5 1 -0.21 -0.06 0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 6 1 -0.22 -0.06 0.09 -0.22 0.23 -0.29 -0.20 0.27 -0.02 7 6 0.03 0.09 0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 8 1 0.12 -0.05 -0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 9 6 0.03 -0.09 0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 10 1 0.12 0.05 -0.13 -0.02 -0.09 0.11 -0.22 -0.04 0.09 11 6 -0.31 -0.09 0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 12 1 0.27 0.08 -0.16 0.10 0.12 0.02 -0.07 -0.14 0.02 13 1 -0.08 -0.05 0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 14 6 -0.31 0.09 0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 15 1 -0.08 0.05 0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 16 1 0.27 -0.08 -0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.4563 389.5534 422.1866 Red. masses -- 2.8222 2.8256 2.0644 Frc consts -- 0.1234 0.2526 0.2168 IR Inten -- 0.4651 0.0430 2.5014 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 2 1 0.03 -0.01 0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 3 1 0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 -0.02 4 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 5 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 6 1 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 7 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 8 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 9 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 10 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.01 -0.35 11 6 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 12 1 0.12 -0.12 -0.14 -0.02 0.47 -0.02 -0.28 0.02 0.12 13 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.09 0.01 0.07 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 16 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 506.0097 629.6630 685.4278 Red. masses -- 3.5561 2.0824 1.0990 Frc consts -- 0.5365 0.4864 0.3042 IR Inten -- 0.8485 0.5538 1.3012 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 2 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 3 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 4 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 5 1 -0.25 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 6 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 7 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 8 1 0.25 -0.06 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 9 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 10 1 -0.25 -0.07 0.25 0.24 0.03 0.06 0.03 0.00 0.00 11 6 0.13 0.00 -0.08 0.02 -0.07 0.07 0.00 0.00 0.01 12 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 13 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 14 6 -0.13 0.00 0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 15 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 16 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.5051 816.7737 876.3519 Red. masses -- 1.1438 1.2524 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2625 0.3671 0.3662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 2 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 3 1 0.01 0.01 0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 4 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 5 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 6 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 7 6 0.05 0.00 -0.04 -0.07 0.02 0.02 -0.01 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 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 10 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 11 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 12 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.03 -0.01 -0.01 13 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 16 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1395 923.2007 938.3959 Red. masses -- 1.2153 1.1521 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2564 29.2381 0.9531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 2 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 3 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.03 0.14 4 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 5 1 -0.29 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 6 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 7 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 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 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 10 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 11 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 12 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 13 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 14 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 15 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 16 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.05 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3483 992.5183 1046.3855 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7455 0.6987 IR Inten -- 4.6418 2.4828 1.3714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 2 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 3 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 5 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 6 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 7 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 8 1 -0.49 0.04 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 9 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 10 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 11 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 12 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 13 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 14 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 15 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 16 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5217 1100.6068 1101.1199 Red. masses -- 1.5751 1.2088 1.3576 Frc consts -- 1.0996 0.8627 0.9698 IR Inten -- 0.1025 34.7573 0.5093 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.07 0.01 0.02 2 1 -0.12 0.04 0.06 0.34 -0.10 -0.17 0.24 -0.09 -0.11 3 1 -0.20 0.01 0.04 0.38 -0.11 -0.12 0.26 -0.03 -0.06 4 6 -0.04 -0.01 0.01 -0.03 0.00 0.02 0.08 0.02 -0.03 5 1 0.12 0.04 -0.06 0.28 0.08 -0.14 -0.31 -0.11 0.15 6 1 0.19 0.01 -0.04 0.32 0.10 -0.10 -0.34 -0.05 0.09 7 6 0.02 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 8 1 0.01 -0.21 -0.02 -0.01 0.03 0.00 0.00 -0.14 -0.04 9 6 -0.01 -0.06 -0.08 0.00 -0.02 -0.03 -0.02 -0.04 -0.01 10 1 -0.01 -0.21 0.02 -0.01 -0.06 0.01 0.00 -0.13 0.04 11 6 -0.04 0.09 0.05 -0.06 -0.01 0.04 0.06 0.06 -0.03 12 1 0.37 -0.22 0.02 0.31 0.03 -0.09 -0.28 -0.19 0.16 13 1 -0.21 0.11 -0.36 0.22 0.04 -0.12 -0.41 0.00 0.00 14 6 0.04 0.09 -0.05 -0.07 0.02 0.05 -0.05 0.06 0.02 15 1 0.21 0.11 0.36 0.31 -0.04 -0.12 0.35 0.01 0.03 16 1 -0.37 -0.22 -0.02 0.36 -0.07 -0.12 0.20 -0.18 -0.13 22 23 24 A A A Frequencies -- 1170.6377 1208.2983 1268.0177 Red. masses -- 1.4780 1.1968 1.1693 Frc consts -- 1.1934 1.0295 1.1077 IR Inten -- 0.0806 0.2400 0.4079 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 3 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.12 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 6 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 8 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 9 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 10 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 11 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 12 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 13 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 14 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 15 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 16 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6466 1370.8181 1393.0883 Red. masses -- 1.1970 1.2485 1.1027 Frc consts -- 1.2923 1.3823 1.2608 IR Inten -- 0.0220 0.4080 0.7350 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 2 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 0.02 -0.17 0.12 3 1 0.07 0.39 0.17 0.11 0.26 0.12 -0.07 -0.16 -0.10 4 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 5 1 -0.08 -0.39 -0.16 0.02 -0.26 -0.17 -0.02 -0.17 -0.12 6 1 0.07 -0.38 0.17 0.11 -0.26 0.12 0.07 -0.16 0.10 7 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 0.03 0.03 0.03 8 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 9 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 10 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 11 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 12 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 13 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 0.21 -0.02 0.40 14 6 0.02 0.02 0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 -0.21 -0.03 -0.40 16 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5891 1484.0600 1540.5055 Red. masses -- 1.1157 1.8378 3.7944 Frc consts -- 1.2802 2.3848 5.3054 IR Inten -- 0.2892 0.9706 3.6796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 2 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 -0.08 -0.11 0.33 3 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 4 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 5 1 0.03 0.36 0.27 -0.05 0.04 0.10 -0.08 0.11 0.33 6 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 -0.28 0.12 -0.18 7 6 0.01 0.01 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 8 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 9 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 10 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 11 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.04 0.01 12 1 0.08 -0.18 0.04 -0.03 0.42 -0.07 0.19 0.02 -0.08 13 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 0.21 0.00 0.09 14 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.03 0.01 15 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 0.21 0.00 0.09 16 1 -0.08 -0.18 -0.04 -0.02 -0.42 -0.07 0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.6269 1720.3638 3144.6824 Red. masses -- 6.6512 8.8681 1.0978 Frc consts -- 11.1874 15.4640 6.3961 IR Inten -- 3.8909 0.0621 0.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 2 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.24 0.26 0.34 3 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.37 4 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 5 1 -0.05 -0.03 0.02 0.13 0.03 0.14 -0.24 0.26 -0.34 6 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 7 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 8 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.05 0.07 9 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 10 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 11 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 12 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.16 13 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.08 0.01 14 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 15 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 16 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.06 0.06 -0.18 34 35 36 A A A Frequencies -- 3149.0057 3150.5608 3174.2478 Red. masses -- 1.0937 1.0915 1.1087 Frc consts -- 6.3902 6.3836 6.5816 IR Inten -- 2.9985 0.8106 7.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 2 1 -0.01 -0.01 -0.02 0.09 0.09 0.12 0.28 0.30 0.40 3 1 0.00 0.00 0.00 0.02 -0.08 0.13 0.05 -0.22 0.33 4 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 -0.06 5 1 -0.04 0.04 -0.05 -0.08 0.08 -0.11 0.28 -0.30 0.40 6 1 -0.01 -0.03 -0.04 -0.02 -0.08 -0.12 0.05 0.22 0.33 7 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.16 0.14 -0.20 -0.17 0.15 -0.22 -0.03 0.03 -0.04 9 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.12 -0.11 -0.15 0.20 0.18 0.26 -0.04 -0.03 -0.05 11 6 -0.01 -0.03 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.14 0.16 0.47 -0.15 -0.18 -0.51 0.00 0.00 0.01 13 1 -0.04 0.27 0.02 0.04 -0.31 -0.02 -0.01 0.05 0.01 14 6 -0.01 0.04 -0.05 -0.01 0.03 -0.03 0.00 0.00 0.00 15 1 -0.04 -0.33 0.02 -0.03 -0.24 0.02 -0.01 -0.05 0.01 16 1 0.17 -0.20 0.57 0.12 -0.13 0.39 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 3174.5449 3183.4202 3187.2315 Red. masses -- 1.0850 1.0858 1.0506 Frc consts -- 6.4421 6.4829 6.2881 IR Inten -- 12.3299 42.2450 18.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 2 1 0.00 0.00 0.00 0.05 0.05 0.07 -0.19 -0.18 -0.29 3 1 0.00 0.01 -0.02 -0.01 0.02 -0.04 0.09 -0.28 0.49 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 5 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 6 1 0.00 0.01 0.03 -0.01 -0.02 -0.04 0.09 0.28 0.49 7 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 8 1 -0.33 0.29 -0.43 0.35 -0.31 0.45 0.04 -0.04 0.06 9 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 10 1 0.33 0.29 0.42 0.35 0.31 0.45 0.04 0.04 0.06 11 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 12 1 0.08 0.08 0.25 0.07 0.07 0.22 0.02 0.03 0.06 13 1 -0.03 0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 14 6 0.01 -0.02 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 15 1 0.03 0.21 -0.02 -0.01 -0.08 0.00 0.01 0.08 -0.01 16 1 -0.08 0.08 -0.25 0.07 -0.07 0.22 0.02 -0.03 0.06 40 41 42 A A A Frequencies -- 3195.8655 3197.8071 3198.5412 Red. masses -- 1.0519 1.0550 1.0504 Frc consts -- 6.3297 6.3564 6.3316 IR Inten -- 2.4791 4.3899 40.4253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.01 2 1 0.14 0.14 0.21 -0.05 -0.05 -0.07 0.18 0.18 0.27 3 1 -0.05 0.16 -0.29 0.01 -0.04 0.07 -0.06 0.20 -0.35 4 6 0.01 -0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 5 1 -0.14 0.14 -0.21 -0.03 0.03 -0.04 -0.19 0.18 -0.28 6 1 0.05 0.16 0.28 0.01 0.02 0.04 0.06 0.20 0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 11 6 -0.01 0.03 -0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 12 1 0.07 0.10 0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.22 13 1 0.05 -0.45 -0.07 -0.07 0.60 0.09 -0.04 0.38 0.06 14 6 0.01 0.03 0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 -0.05 -0.48 0.07 -0.06 -0.61 0.09 0.03 0.34 -0.05 16 1 -0.08 0.11 -0.26 -0.08 0.12 -0.29 0.06 -0.08 0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 412.41941 467.72063 735.36373 X 0.99964 -0.00061 0.02693 Y 0.00061 1.00000 0.00004 Z -0.02693 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21001 0.18518 0.11778 Rotational constants (GHZ): 4.37599 3.85859 2.45422 1 imaginary frequencies ignored. Zero-point vibrational energy 371821.7 (Joules/Mol) 88.86753 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.01 354.89 392.00 560.48 607.43 (Kelvin) 728.03 905.94 986.18 1049.59 1175.15 1260.87 1318.12 1328.28 1350.14 1416.26 1428.01 1505.51 1566.14 1583.53 1584.26 1684.28 1738.47 1824.39 1947.59 1972.30 2004.34 2007.94 2135.23 2216.44 2430.99 2475.22 4524.49 4530.71 4532.95 4567.03 4567.46 4580.23 4585.71 4598.13 4600.93 4601.98 Zero-point correction= 0.141619 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148740 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259451 Sum of electronic and thermal Enthalpies= 0.260395 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.924 10.987 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.785 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208042D-51 -51.681848 -119.001853 Total V=0 0.287360D+14 13.458426 30.989170 Vib (Bot) 0.527952D-64 -64.277406 -148.004196 Vib (Bot) 1 0.137710D+01 0.138964 0.319977 Vib (Bot) 2 0.792494D+00 -0.101004 -0.232571 Vib (Bot) 3 0.708439D+00 -0.149697 -0.344691 Vib (Bot) 4 0.461011D+00 -0.336289 -0.774333 Vib (Bot) 5 0.415209D+00 -0.381734 -0.878974 Vib (Bot) 6 0.323066D+00 -0.490709 -1.129899 Vib (V=0) 0.729236D+01 0.862868 1.986827 Vib (V=0) 1 0.196506D+01 0.293375 0.675522 Vib (V=0) 2 0.143704D+01 0.157469 0.362586 Vib (V=0) 3 0.136711D+01 0.135805 0.312702 Vib (V=0) 4 0.118010D+01 0.071918 0.165596 Vib (V=0) 5 0.114992D+01 0.060668 0.139694 Vib (V=0) 6 0.109529D+01 0.039530 0.091020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129760 11.811710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011151 -0.000026444 -0.000041938 2 1 0.000004954 0.000001156 0.000003624 3 1 -0.000010258 0.000007818 -0.000018442 4 6 -0.000019813 0.000025208 0.000015790 5 1 -0.000000225 -0.000004530 -0.000011964 6 1 0.000006544 -0.000000948 0.000008484 7 6 0.000015494 -0.000004695 -0.000022109 8 1 0.000003709 -0.000002686 0.000012731 9 6 0.000020343 0.000010376 -0.000022827 10 1 -0.000004786 0.000005775 -0.000005270 11 6 -0.000022417 0.000013233 0.000025203 12 1 -0.000000885 0.000011082 -0.000001003 13 1 0.000000256 0.000000722 -0.000003905 14 6 0.000057439 -0.000021964 0.000039057 15 1 -0.000007536 -0.000000168 -0.000010809 16 1 -0.000053970 -0.000013933 0.000033378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057439 RMS 0.000019311 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060864 RMS 0.000020641 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 --- -0.51387 0.00595 0.01329 0.01849 0.02024 Eigenvalues --- 0.02137 0.02410 0.03149 0.03589 0.04311 Eigenvalues --- 0.04683 0.04817 0.06750 0.08577 0.08906 Eigenvalues --- 0.09777 0.10272 0.10613 0.11278 0.11871 Eigenvalues --- 0.12519 0.12728 0.13322 0.17420 0.18570 Eigenvalues --- 0.28236 0.34337 0.34788 0.34961 0.35043 Eigenvalues --- 0.36444 0.36675 0.36929 0.36983 0.37153 Eigenvalues --- 0.39828 0.50432 0.62500 0.66249 0.89161 Eigenvalues --- 0.92792 1.28320 Eigenvectors required to have negative eigenvalues: A22 R4 R3 D23 R11 1 0.43568 0.33022 -0.31094 -0.24939 -0.24383 R8 D17 R9 A12 D18 1 0.23950 -0.23258 -0.19258 0.17426 0.17111 Angle between quadratic step and forces= 65.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067366 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R2 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R3 2.61342 -0.00002 0.00000 -0.00009 -0.00009 2.61333 R4 4.47687 -0.00004 0.00000 -0.00059 -0.00059 4.47628 R5 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R6 2.07803 0.00000 0.00000 -0.00002 -0.00002 2.07801 R7 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R8 2.64084 -0.00004 0.00000 0.00001 0.00001 2.64085 R9 2.61137 -0.00003 0.00000 -0.00003 -0.00003 2.61134 R10 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R11 2.61143 -0.00003 0.00000 -0.00009 -0.00009 2.61134 R12 2.08012 0.00001 0.00000 0.00002 0.00002 2.08015 R13 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R14 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R15 2.08029 -0.00004 0.00000 -0.00015 -0.00015 2.08015 A1 2.01205 0.00000 0.00000 -0.00006 -0.00006 2.01199 A2 2.09430 0.00000 0.00000 -0.00006 -0.00006 2.09424 A3 1.28708 -0.00001 0.00000 0.00003 0.00003 1.28711 A4 2.09445 0.00000 0.00000 0.00011 0.00011 2.09455 A5 2.05767 -0.00002 0.00000 -0.00056 -0.00056 2.05711 A6 1.72112 0.00003 0.00000 0.00048 0.00048 1.72161 A7 2.09419 0.00000 0.00000 0.00005 0.00005 2.09424 A8 2.09442 0.00000 0.00000 0.00014 0.00014 2.09455 A9 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 A10 2.06638 0.00002 0.00000 -0.00003 -0.00003 2.06635 A11 2.08815 0.00003 0.00000 0.00006 0.00006 2.08820 A12 2.11512 -0.00005 0.00000 -0.00006 -0.00006 2.11507 A13 2.06641 0.00001 0.00000 -0.00006 -0.00006 2.06635 A14 2.11510 -0.00004 0.00000 -0.00003 -0.00003 2.11507 A15 2.08811 0.00003 0.00000 0.00009 0.00009 2.08820 A16 2.11618 -0.00001 0.00000 -0.00003 -0.00003 2.11615 A17 2.09430 0.00001 0.00000 0.00008 0.00008 2.09438 A18 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A19 2.09440 0.00002 0.00000 -0.00002 -0.00002 2.09438 A20 2.11637 -0.00006 0.00000 -0.00022 -0.00022 2.11615 A21 2.00259 0.00003 0.00000 0.00006 0.00006 2.00265 A22 1.10732 -0.00004 0.00000 0.00000 0.00000 1.10732 D1 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00000 D2 2.69639 -0.00001 0.00000 0.00040 0.00040 2.69679 D3 -2.69679 -0.00001 0.00000 0.00000 0.00000 -2.69679 D4 -0.00045 -0.00001 0.00000 0.00045 0.00045 0.00000 D5 1.32904 0.00000 0.00000 0.00025 0.00025 1.32929 D6 -2.25781 0.00000 0.00000 0.00070 0.00070 -2.25710 D7 -2.16750 -0.00001 0.00000 -0.00078 -0.00078 -2.16827 D8 -0.24021 -0.00001 0.00000 -0.00076 -0.00076 -0.24097 D9 2.04137 -0.00001 0.00000 -0.00059 -0.00059 2.04078 D10 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D11 -2.96527 0.00002 0.00000 0.00060 0.00060 -2.96467 D12 2.96427 0.00001 0.00000 0.00039 0.00039 2.96467 D13 -0.00041 0.00002 0.00000 0.00041 0.00041 0.00000 D14 0.01183 -0.00001 0.00000 -0.00060 -0.00060 0.01123 D15 -2.71642 0.00001 0.00000 -0.00009 -0.00009 -2.71651 D16 -2.95086 -0.00001 0.00000 -0.00040 -0.00040 -2.95126 D17 0.60407 0.00001 0.00000 0.00012 0.00012 0.60419 D18 -0.60430 0.00000 0.00000 0.00011 0.00011 -0.60419 D19 2.95133 0.00000 0.00000 -0.00008 -0.00008 2.95126 D20 2.71637 0.00001 0.00000 0.00014 0.00014 2.71651 D21 -0.01118 0.00001 0.00000 -0.00005 -0.00005 -0.01123 D22 -1.74920 -0.00002 0.00000 -0.00042 -0.00042 -1.74963 D23 1.78544 0.00001 0.00000 0.00008 0.00008 1.78552 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 12:38:48 2015.