Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12056. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.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 -0.48871 2.11972 -0.73423 H 0.04862 2.40756 -1.6477 H -1.3364 2.76966 -0.47926 C -0.14204 1.07225 0.00133 H -0.67937 0.78441 0.9148 H 0.70565 0.42231 -0.25364 C 0.54791 3.62516 -0.6172 H -0.17216 3.5446 0.20731 H 0.3629 4.45245 -1.31452 C 1.57582 2.78756 -0.77287 H 2.26827 2.91953 -1.62417 C 1.89576 1.67186 0.09537 H 2.79068 1.09773 -0.20647 C 1.21145 1.31121 1.18351 H 0.31615 1.84173 1.53247 H 1.50997 0.45229 1.79838 Add virtual bond connecting atoms C7 and H2 Dist= 3.16D+00. Add virtual bond connecting atoms H8 and H3 Dist= 2.94D+00. Add virtual bond connecting atoms H15 and H5 Dist= 2.98D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0982 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3261 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.6715 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.558 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0982 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(5,15) 1.5781 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0977 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3351 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1053 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.4495 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1053 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3351 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0976 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5625 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7195 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.718 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 79.8783 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 79.6222 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 122.7195 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 122.718 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 114.5625 calculate D2E/DX2 analytically ! ! A9 A(4,5,15) 80.869 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 102.3384 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 96.1432 calculate D2E/DX2 analytically ! ! A12 A(2,7,10) 72.6072 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 114.957 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 123.1362 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 121.9068 calculate D2E/DX2 analytically ! ! A16 A(3,8,7) 101.2862 calculate D2E/DX2 analytically ! ! A17 A(7,10,11) 119.8189 calculate D2E/DX2 analytically ! ! A18 A(7,10,12) 125.663 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 114.5181 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 114.5178 calculate D2E/DX2 analytically ! ! A21 A(10,12,14) 125.6627 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 119.8195 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 123.1365 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 121.9068 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 114.9567 calculate D2E/DX2 analytically ! ! A26 A(5,15,14) 93.8004 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 72.4067 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -107.5933 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,8) -86.5034 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) 93.4966 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) -15.3279 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) -132.5829 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,10) 105.8601 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,7) 51.3781 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,15) -85.7586 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,15) 94.2414 calculate D2E/DX2 analytically ! ! D15 D(4,5,15,14) -57.7051 calculate D2E/DX2 analytically ! ! D16 D(2,7,8,3) -20.204 calculate D2E/DX2 analytically ! ! D17 D(9,7,8,3) 82.6592 calculate D2E/DX2 analytically ! ! D18 D(10,7,8,3) -97.3408 calculate D2E/DX2 analytically ! ! D19 D(2,7,10,11) 86.3921 calculate D2E/DX2 analytically ! ! D20 D(2,7,10,12) -93.6079 calculate D2E/DX2 analytically ! ! D21 D(8,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) -180.0 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D27 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D31 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D33 D(12,14,15,5) 100.2785 calculate D2E/DX2 analytically ! ! D34 D(16,14,15,5) -79.7215 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 87 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 -0.488707 2.119725 -0.734231 2 1 0 0.048616 2.407560 -1.647701 3 1 0 -1.336402 2.769658 -0.479264 4 6 0 -0.142042 1.072245 0.001330 5 1 0 -0.679366 0.784410 0.914800 6 1 0 0.705652 0.422312 -0.253636 7 6 0 0.547914 3.625160 -0.617198 8 1 0 -0.172156 3.544602 0.207305 9 1 0 0.362902 4.452455 -1.314525 10 6 0 1.575818 2.787565 -0.772867 11 1 0 2.268267 2.919530 -1.624173 12 6 0 1.895755 1.671861 0.095365 13 1 0 2.790682 1.097735 -0.206466 14 6 0 1.211454 1.311206 1.183508 15 1 0 0.316153 1.841728 1.532473 16 1 0 1.509972 0.452293 1.798380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098177 0.000000 3 H 1.098183 1.847873 0.000000 4 C 1.326062 2.130427 2.130417 0.000000 5 H 2.130427 3.119452 2.513229 1.098177 0.000000 6 H 2.130417 2.513229 3.119443 1.098183 1.847873 7 C 1.831561 1.671462 2.074019 2.715878 3.452983 8 H 1.736943 2.186928 1.558007 2.481105 2.894213 9 H 2.550217 2.095561 2.533200 3.662275 4.417099 10 C 2.170200 1.800579 2.927038 2.548087 3.456400 11 H 3.005427 2.278051 3.785091 3.444461 4.437754 12 C 2.564073 2.644135 3.461531 2.126264 2.844344 13 H 3.475255 3.363290 4.461230 2.940187 3.660143 14 C 2.687373 3.251142 3.373939 1.812898 1.981141 15 H 2.421370 3.241180 2.763889 1.773822 1.578131 16 H 3.631689 4.223044 4.319686 2.518507 2.384160 6 7 8 9 10 6 H 0.000000 7 C 3.227274 0.000000 8 H 3.275929 1.097632 0.000000 9 H 4.181508 1.097684 1.851067 0.000000 10 C 2.573171 1.335060 2.142255 2.129887 0.000000 11 H 3.249036 2.114599 3.114593 2.464986 1.105270 12 C 1.760545 2.477862 2.792122 3.474065 1.449476 13 H 2.192207 3.403908 3.864812 4.286730 2.156903 14 C 1.763902 3.006196 2.802750 4.102152 2.477862 15 H 2.314441 2.802754 2.212306 3.863092 2.792124 16 H 2.204223 4.102153 3.863088 5.196849 3.474067 11 12 13 14 15 11 H 0.000000 12 C 2.156909 0.000000 13 H 2.366801 1.105268 0.000000 14 C 3.403915 1.335064 2.114606 0.000000 15 H 3.864819 2.142260 3.114600 1.097631 0.000000 16 H 4.286740 2.129891 2.464999 1.097685 1.851065 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 0.643108 1.141864 -0.347647 2 1 0 1.288026 0.505575 -0.968301 3 1 0 1.183453 1.825036 0.321166 4 6 0 -0.680828 1.089513 -0.401426 5 1 0 -1.325746 1.725801 0.219228 6 1 0 -1.221173 0.406341 -1.070239 7 6 0 1.515867 -0.212103 0.523950 8 1 0 1.124575 0.548255 1.212093 9 1 0 2.610728 -0.262932 0.463913 10 6 0 0.731588 -1.020962 -0.192320 11 1 0 1.184695 -1.767976 -0.869288 12 6 0 -0.717797 -1.024494 -0.176457 13 1 0 -1.181958 -1.773744 -0.843387 14 6 0 -1.490140 -0.219424 0.556853 15 1 0 -1.087592 0.542869 1.236308 16 1 0 -2.585794 -0.275587 0.520794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7174214 4.1857786 2.9234931 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 149.1848213425 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) = 0.352856219299 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 1.0163 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.71D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.99D-03 Max=4.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.17D-04 Max=6.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.19D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.90D-05 Max=2.86D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.13D-06 Max=6.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.41D-06 Max=1.24D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=2.62D-07 Max=2.06D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 27 RMS=4.35D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.51055 -1.21513 -1.11975 -0.89181 -0.80688 Alpha occ. eigenvalues -- -0.68512 -0.64224 -0.61750 -0.55589 -0.52136 Alpha occ. eigenvalues -- -0.50575 -0.47370 -0.45002 -0.41666 -0.41225 Alpha occ. eigenvalues -- -0.31553 -0.29896 Alpha virt. eigenvalues -- 0.02360 0.04827 0.10404 0.13994 0.14176 Alpha virt. eigenvalues -- 0.14626 0.15308 0.16097 0.16468 0.18134 Alpha virt. eigenvalues -- 0.18400 0.19074 0.20205 0.20503 0.21292 Alpha virt. eigenvalues -- 0.21545 0.22030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286834 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.844524 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.892055 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.252351 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.882530 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857281 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 4.153771 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.218712 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876823 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.191450 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.875931 0.000000 0.000000 0.000000 14 C 0.000000 4.166856 0.000000 0.000000 15 H 0.000000 0.000000 0.872359 0.000000 16 H 0.000000 0.000000 0.000000 0.881516 Mulliken charges: 1 1 C -0.286834 2 H 0.155476 3 H 0.107945 4 C -0.252351 5 H 0.117470 6 H 0.142719 7 C -0.153771 8 H 0.134353 9 H 0.118641 10 C -0.218712 11 H 0.123177 12 C -0.191450 13 H 0.124069 14 C -0.166856 15 H 0.127641 16 H 0.118484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023413 4 C 0.007837 7 C 0.099223 10 C -0.095534 12 C -0.067381 14 C 0.079269 APT charges: 1 1 C -0.286834 2 H 0.155476 3 H 0.107945 4 C -0.252351 5 H 0.117470 6 H 0.142719 7 C -0.153771 8 H 0.134353 9 H 0.118641 10 C -0.218712 11 H 0.123177 12 C -0.191450 13 H 0.124069 14 C -0.166856 15 H 0.127641 16 H 0.118484 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023413 4 C 0.007837 7 C 0.099223 10 C -0.095534 12 C -0.067381 14 C 0.079269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0352 Y= 0.3287 Z= 0.5352 Tot= 0.6290 N-N= 1.491848213425D+02 E-N=-2.531356112691D+02 KE=-2.165008905949D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 67.937 0.580 46.745 0.005 8.155 23.246 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 -0.095087750 0.015679878 -0.059521897 2 1 -0.043113660 -0.041686278 -0.054510650 3 1 -0.033929237 -0.019117787 -0.009532883 4 6 -0.052316105 -0.095203411 0.017929591 5 1 -0.036874876 -0.022726928 -0.012188925 6 1 -0.036663296 -0.052826310 -0.044401999 7 6 -0.006302196 0.059173879 0.027383763 8 1 0.020593484 0.044384202 0.039373126 9 1 -0.001053607 0.002523476 -0.002366932 10 6 0.145604659 -0.025829313 0.035515203 11 1 0.000198381 -0.000185223 -0.000071164 12 6 0.114855712 0.091848322 -0.051205114 13 1 0.000603255 -0.000224024 -0.000314379 14 6 0.000574003 0.011055628 0.066087159 15 1 0.021997516 0.035677262 0.045999050 16 1 0.000913716 -0.002543374 0.001826050 ------------------------------------------------------------------- Cartesian Forces: Max 0.145604659 RMS 0.046828770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188121726 RMS 0.055858479 Search for a saddle point. Step number 1 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21425 -0.04702 -0.02387 -0.01335 0.00285 Eigenvalues --- 0.01026 0.01367 0.01809 0.02334 0.02622 Eigenvalues --- 0.03110 0.03791 0.04760 0.04816 0.06492 Eigenvalues --- 0.07660 0.09212 0.09944 0.10248 0.10783 Eigenvalues --- 0.12308 0.12715 0.14255 0.15082 0.17193 Eigenvalues --- 0.18049 0.19210 0.28684 0.29489 0.31897 Eigenvalues --- 0.33948 0.34279 0.35326 0.35960 0.36248 Eigenvalues --- 0.36950 0.38223 0.39736 0.62514 0.76203 Eigenvalues --- 0.78866 1.08649 Eigenvectors required to have negative eigenvalues: D5 R13 D15 D29 D14 1 -0.25344 0.25201 -0.24122 0.23687 -0.23463 D33 D8 R3 D3 A26 1 -0.23024 0.22714 -0.22705 0.21740 0.19217 RFO step: Lambda0=1.928197527D-02 Lambda=-2.26772400D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.07022851 RMS(Int)= 0.00594716 Iteration 2 RMS(Cart)= 0.00781151 RMS(Int)= 0.00268581 Iteration 3 RMS(Cart)= 0.00007670 RMS(Int)= 0.00268535 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00268535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07525 0.03036 0.00000 -0.01487 -0.01479 2.06046 R2 2.07527 -0.01540 0.00000 0.00124 0.00366 2.07893 R3 2.50589 0.07674 0.00000 0.04134 0.04351 2.54941 R4 3.15860 0.18608 0.00000 0.06572 0.06368 3.22228 R5 2.94421 0.03738 0.00000 0.09464 0.09703 3.04123 R6 2.07525 -0.01493 0.00000 0.02422 0.02502 2.10027 R7 2.07527 0.01327 0.00000 -0.00640 -0.00640 2.06886 R8 2.98224 0.16011 0.00000 0.03363 0.03227 3.01451 R9 2.07422 0.04025 0.00000 0.00811 0.00843 2.08266 R10 2.07432 0.00358 0.00000 -0.00540 -0.00540 2.06892 R11 2.52290 0.11030 0.00000 0.04620 0.04494 2.56783 R12 2.08866 0.00016 0.00000 -0.00327 -0.00327 2.08539 R13 2.73911 -0.03246 0.00000 -0.04400 -0.04607 2.69305 R14 2.08865 0.00069 0.00000 -0.00213 -0.00213 2.08653 R15 2.52290 0.10223 0.00000 0.02991 0.02884 2.55174 R16 2.07422 0.04804 0.00000 0.00298 0.00390 2.07812 R17 2.07432 0.00326 0.00000 -0.00040 -0.00040 2.07392 A1 1.99949 -0.00077 0.00000 0.01007 0.00746 2.00695 A2 2.14186 -0.00210 0.00000 0.02719 0.02820 2.17006 A3 2.14183 0.00287 0.00000 -0.03726 -0.03583 2.10600 A4 1.39414 0.02882 0.00000 -0.02145 -0.02187 1.37227 A5 1.38967 0.05781 0.00000 0.02041 0.02236 1.41203 A6 2.14186 0.01136 0.00000 -0.12128 -0.12238 2.01948 A7 2.14183 -0.00526 0.00000 0.05625 0.05459 2.19642 A8 1.99949 -0.00610 0.00000 0.06503 0.06326 2.06275 A9 1.41143 0.06492 0.00000 0.08143 0.08878 1.50021 A10 1.78614 -0.06364 0.00000 0.05318 0.05674 1.84288 A11 1.67802 -0.04119 0.00000 -0.04239 -0.04620 1.63182 A12 1.26723 0.17022 0.00000 0.08964 0.09655 1.36378 A13 2.00638 -0.01189 0.00000 0.06819 0.06757 2.07395 A14 2.14913 0.02659 0.00000 -0.08432 -0.09030 2.05883 A15 2.12768 -0.01469 0.00000 0.01612 0.01444 2.14212 A16 1.76778 0.04740 0.00000 -0.08622 -0.08960 1.67818 A17 2.09123 -0.00191 0.00000 0.01118 0.01235 2.10359 A18 2.19323 0.00430 0.00000 -0.02554 -0.02846 2.16477 A19 1.99872 -0.00239 0.00000 0.01435 0.01569 2.01441 A20 1.99871 0.00300 0.00000 0.01767 0.01879 2.01750 A21 2.19323 -0.00640 0.00000 -0.01635 -0.01898 2.17425 A22 2.09125 0.00339 0.00000 -0.00131 -0.00010 2.09114 A23 2.14914 0.02691 0.00000 0.01184 0.01201 2.16115 A24 2.12768 -0.01347 0.00000 -0.00836 -0.00864 2.11904 A25 2.00637 -0.01343 0.00000 -0.00348 -0.00373 2.00265 A26 1.63713 0.18812 0.00000 0.03275 0.03512 1.67225 D1 1.26373 -0.02976 0.00000 -0.02312 -0.02584 1.23790 D2 -1.87786 -0.00674 0.00000 -0.04100 -0.04578 -1.92363 D3 -1.50977 0.04380 0.00000 -0.03910 -0.03677 -1.54654 D4 1.63182 0.02079 0.00000 -0.02122 -0.01763 1.61419 D5 3.14159 -0.07921 0.00000 -0.04808 -0.04354 3.09806 D6 0.00000 -0.06055 0.00000 0.06063 0.06102 0.06102 D7 0.00000 -0.05433 0.00000 -0.06740 -0.06455 -0.06455 D8 3.14159 -0.03566 0.00000 0.04131 0.04001 -3.10158 D9 -0.26752 -0.02403 0.00000 0.05767 0.05812 -0.20940 D10 -2.31401 0.01575 0.00000 -0.01359 -0.01139 -2.32540 D11 1.84761 0.03001 0.00000 -0.03737 -0.03193 1.81568 D12 0.89672 -0.01527 0.00000 0.02942 0.02914 0.92585 D13 -1.49677 0.05861 0.00000 0.10252 0.09727 -1.39950 D14 1.64482 0.04134 0.00000 0.00196 0.00114 1.64597 D15 -1.00714 -0.01754 0.00000 0.07269 0.06817 -0.93897 D16 -0.35263 0.04420 0.00000 -0.04449 -0.04407 -0.39670 D17 1.44268 -0.04072 0.00000 -0.04271 -0.04078 1.40189 D18 -1.69892 -0.12205 0.00000 -0.17836 -0.17496 -1.87388 D19 1.50783 0.03210 0.00000 -0.03568 -0.03416 1.47366 D20 -1.63377 0.02130 0.00000 -0.00277 -0.00164 -1.63540 D21 3.14159 0.05488 0.00000 0.10931 0.10361 -3.03798 D22 0.00000 0.04407 0.00000 0.14223 0.13614 0.13614 D23 0.00000 -0.03198 0.00000 -0.03556 -0.03617 -0.03617 D24 3.14159 -0.04278 0.00000 -0.00264 -0.00364 3.13795 D25 3.14159 0.02245 0.00000 -0.01553 -0.01691 3.12469 D26 0.00000 0.05590 0.00000 0.01223 0.00935 0.00935 D27 0.00000 0.01215 0.00000 0.01586 0.01412 0.01412 D28 3.14159 0.04560 0.00000 0.04362 0.04037 -3.10122 D29 0.00000 -0.01429 0.00000 -0.04423 -0.04496 -0.04496 D30 3.14159 -0.02291 0.00000 -0.01625 -0.01484 3.12676 D31 3.14159 0.02078 0.00000 -0.01512 -0.01767 3.12392 D32 0.00000 0.01216 0.00000 0.01286 0.01245 0.01245 D33 1.75019 -0.01959 0.00000 0.01855 0.02173 1.77192 D34 -1.39140 -0.01152 0.00000 -0.00765 -0.00658 -1.39798 Item Value Threshold Converged? Maximum Force 0.188122 0.000450 NO RMS Force 0.055858 0.000300 NO Maximum Displacement 0.240626 0.001800 NO RMS Displacement 0.075315 0.001200 NO Predicted change in Energy=-8.048943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513144 2.105551 -0.758537 2 1 0 -0.042767 2.410032 -1.693899 3 1 0 -1.314934 2.769992 -0.403688 4 6 0 -0.184672 0.994007 -0.068166 5 1 0 -0.726584 0.844172 0.890544 6 1 0 0.618462 0.294978 -0.322939 7 6 0 0.542858 3.598488 -0.620504 8 1 0 -0.058245 3.490994 0.296955 9 1 0 0.318593 4.423009 -1.304987 10 6 0 1.629265 2.795761 -0.768128 11 1 0 2.315889 2.933036 -1.621067 12 6 0 1.949849 1.718416 0.107920 13 1 0 2.857407 1.145920 -0.152306 14 6 0 1.212950 1.357565 1.180365 15 1 0 0.308034 1.889459 1.508308 16 1 0 1.501554 0.508664 1.813232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090351 0.000000 3 H 1.100121 1.847329 0.000000 4 C 1.349088 2.160618 2.131711 0.000000 5 H 2.087127 3.098203 2.393737 1.111415 0.000000 6 H 2.179095 2.605802 3.141693 1.094794 1.892962 7 C 1.833864 1.705157 2.045680 2.760019 3.388363 8 H 1.800124 2.265440 1.609351 2.526706 2.793687 9 H 2.522103 2.081804 2.492632 3.679817 4.326756 10 C 2.250867 1.949751 2.966781 2.650780 3.479931 11 H 3.071176 2.417042 3.832946 3.524790 4.464099 12 C 2.639499 2.774058 3.467905 2.260963 2.922344 13 H 3.556547 3.519303 4.484333 3.047032 3.744807 14 C 2.701522 3.308459 3.300662 1.909018 2.027155 15 H 2.420665 3.263156 2.658025 1.878794 1.595209 16 H 3.636352 4.277861 4.238036 2.572660 2.434855 6 7 8 9 10 6 H 0.000000 7 C 3.317747 0.000000 8 H 3.325164 1.102094 0.000000 9 H 4.253819 1.094826 1.891263 0.000000 10 C 2.733831 1.358839 2.113159 2.157316 0.000000 11 H 3.394959 2.141866 3.102683 2.511796 1.103540 12 C 1.996098 2.458637 2.685183 3.460075 1.425099 13 H 2.401269 3.404620 3.768586 4.302739 2.146986 14 C 1.934536 2.951930 2.635881 4.046454 2.457306 15 H 2.447898 2.740030 2.041188 3.785976 2.783739 16 H 2.321366 4.048356 3.691390 5.142449 3.451166 11 12 13 14 15 11 H 0.000000 12 C 2.144454 0.000000 13 H 2.375770 1.104143 0.000000 14 C 3.398030 1.350323 2.127216 0.000000 15 H 3.861803 2.164694 3.132060 1.099696 0.000000 16 H 4.281954 2.138354 2.471391 1.097473 1.850423 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 0.653468 1.185064 -0.308092 2 1 0 1.340136 0.635591 -0.952631 3 1 0 1.134418 1.789302 0.475395 4 6 0 -0.689055 1.172535 -0.440432 5 1 0 -1.254104 1.750658 0.322284 6 1 0 -1.256474 0.577778 -1.163532 7 6 0 1.492528 -0.224460 0.511831 8 1 0 0.997834 0.398915 1.274257 9 1 0 2.586428 -0.236737 0.468534 10 6 0 0.718523 -1.063345 -0.225484 11 1 0 1.179004 -1.775979 -0.931112 12 6 0 -0.706031 -1.074183 -0.187601 13 1 0 -1.195460 -1.803083 -0.857151 14 6 0 -1.458654 -0.250508 0.572985 15 1 0 -1.041424 0.487665 1.273235 16 1 0 -2.555025 -0.294727 0.551473 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2777166 4.2432096 2.8671774 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 147.9849610131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 -0.015478 0.000665 0.000508 Ang= -1.78 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) = 0.274221081451 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0127 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 -0.065688679 0.005814323 -0.041536575 2 1 -0.036022581 -0.035289120 -0.049672438 3 1 -0.034111076 -0.018003536 -0.009465315 4 6 -0.032644356 -0.050017906 0.018780571 5 1 -0.027601121 -0.027215918 -0.016276314 6 1 -0.027852958 -0.032315957 -0.029415861 7 6 0.012053031 0.026720128 0.029658469 8 1 0.018420589 0.042982894 0.029675620 9 1 -0.001838370 0.001947640 -0.000871926 10 6 0.100498274 -0.006362327 0.022443777 11 1 -0.001106194 0.000850115 -0.000693093 12 6 0.071879804 0.059258548 -0.028021061 13 1 0.000022274 -0.000713059 0.000470435 14 6 0.001240371 0.004366130 0.037605992 15 1 0.022066055 0.029576194 0.036426532 16 1 0.000684937 -0.001598147 0.000891185 ------------------------------------------------------------------- Cartesian Forces: Max 0.100498274 RMS 0.032302889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138029789 RMS 0.038604217 Search for a saddle point. Step number 2 out of a maximum of 87 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 --- -0.20869 -0.02948 -0.02227 -0.00470 0.00287 Eigenvalues --- 0.01035 0.01378 0.01809 0.02330 0.02666 Eigenvalues --- 0.03121 0.03819 0.04708 0.04780 0.06454 Eigenvalues --- 0.07723 0.09217 0.09932 0.10387 0.10909 Eigenvalues --- 0.12304 0.12712 0.14254 0.15042 0.17210 Eigenvalues --- 0.18113 0.19199 0.28667 0.29429 0.31868 Eigenvalues --- 0.33939 0.34274 0.35304 0.35949 0.36248 Eigenvalues --- 0.36950 0.38214 0.39732 0.62625 0.76121 Eigenvalues --- 0.78832 1.08098 Eigenvectors required to have negative eigenvalues: D5 R13 D14 D8 D29 1 -0.27262 0.24770 -0.24526 0.24364 0.23775 D33 D15 R3 D3 A4 1 -0.23171 -0.22902 -0.22422 0.21488 0.18842 RFO step: Lambda0=1.212742215D-02 Lambda=-1.38401724D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.05597710 RMS(Int)= 0.00429742 Iteration 2 RMS(Cart)= 0.00488972 RMS(Int)= 0.00227474 Iteration 3 RMS(Cart)= 0.00002594 RMS(Int)= 0.00227464 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00227464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06046 0.01915 0.00000 -0.01351 -0.01423 2.04623 R2 2.07893 -0.00749 0.00000 0.00535 0.00852 2.08745 R3 2.54941 0.04769 0.00000 0.01931 0.01946 2.56887 R4 3.22228 0.13803 0.00000 0.07154 0.07034 3.29262 R5 3.04123 0.03931 0.00000 0.16240 0.16294 3.20418 R6 2.10027 -0.00758 0.00000 -0.00233 -0.00303 2.09724 R7 2.06886 0.00705 0.00000 0.00150 0.00150 2.07036 R8 3.01451 0.11420 0.00000 0.08172 0.08102 3.09552 R9 2.08266 0.02676 0.00000 0.00101 0.00050 2.08315 R10 2.06892 0.00239 0.00000 -0.00500 -0.00500 2.06392 R11 2.56783 0.07177 0.00000 0.03445 0.03391 2.60174 R12 2.08539 -0.00005 0.00000 -0.00151 -0.00151 2.08387 R13 2.69305 -0.01805 0.00000 -0.02314 -0.02313 2.66991 R14 2.08653 0.00028 0.00000 0.00004 0.00004 2.08657 R15 2.55174 0.06483 0.00000 0.01543 0.01598 2.56772 R16 2.07812 0.03346 0.00000 0.00688 0.00755 2.08568 R17 2.07392 0.00193 0.00000 -0.00173 -0.00173 2.07219 A1 2.00695 0.00117 0.00000 0.01752 0.01484 2.02179 A2 2.17006 -0.00242 0.00000 -0.00120 -0.00170 2.16836 A3 2.10600 0.00148 0.00000 -0.01640 -0.01322 2.09278 A4 1.37227 0.01866 0.00000 -0.04086 -0.04385 1.32842 A5 1.41203 0.04335 0.00000 -0.00689 -0.00637 1.40566 A6 2.01948 0.00544 0.00000 0.03158 0.03212 2.05160 A7 2.19642 -0.00397 0.00000 -0.03069 -0.03163 2.16479 A8 2.06275 -0.00258 0.00000 0.00389 0.00304 2.06579 A9 1.50021 0.05080 0.00000 0.00696 0.00759 1.50781 A10 1.84288 -0.03816 0.00000 0.07488 0.07814 1.92102 A11 1.63182 -0.03041 0.00000 -0.03884 -0.04242 1.58940 A12 1.36378 0.11973 0.00000 0.09015 0.09666 1.46044 A13 2.07395 -0.00707 0.00000 0.07578 0.07397 2.14792 A14 2.05883 0.01098 0.00000 -0.09689 -0.10438 1.95445 A15 2.14212 -0.01097 0.00000 0.00231 0.00081 2.14292 A16 1.67818 0.02749 0.00000 -0.11158 -0.11378 1.56440 A17 2.10359 -0.00182 0.00000 0.00100 0.00147 2.10505 A18 2.16477 0.00185 0.00000 -0.00258 -0.00479 2.15998 A19 2.01441 0.00012 0.00000 0.00032 0.00109 2.01549 A20 2.01750 0.00209 0.00000 0.00521 0.00549 2.02299 A21 2.17425 -0.00252 0.00000 0.00365 0.00289 2.17714 A22 2.09114 -0.00008 0.00000 -0.00918 -0.00877 2.08237 A23 2.16115 0.01883 0.00000 0.01114 0.01086 2.17200 A24 2.11904 -0.00954 0.00000 -0.00713 -0.00700 2.11203 A25 2.00265 -0.00921 0.00000 -0.00392 -0.00381 1.99884 A26 1.67225 0.12557 0.00000 0.02601 0.03011 1.70236 D1 1.23790 -0.02074 0.00000 0.00111 0.00075 1.23865 D2 -1.92363 -0.00733 0.00000 -0.00340 -0.00369 -1.92733 D3 -1.54654 0.02931 0.00000 -0.06724 -0.06649 -1.61303 D4 1.61419 0.01649 0.00000 -0.06309 -0.06238 1.55182 D5 3.09806 -0.05140 0.00000 0.05627 0.05684 -3.12829 D6 0.06102 -0.03851 0.00000 0.00069 0.00132 0.06234 D7 -0.06455 -0.03728 0.00000 0.05189 0.05254 -0.01201 D8 -3.10158 -0.02438 0.00000 -0.00368 -0.00299 -3.10457 D9 -0.20940 -0.01903 0.00000 0.08410 0.08477 -0.12464 D10 -2.32540 0.00874 0.00000 -0.00057 0.00166 -2.32373 D11 1.81568 0.02104 0.00000 -0.00549 -0.00075 1.81493 D12 0.92585 -0.01204 0.00000 0.04043 0.03781 0.96366 D13 -1.39950 0.03760 0.00000 -0.00655 -0.00634 -1.40584 D14 1.64597 0.02561 0.00000 0.04218 0.04362 1.68958 D15 -0.93897 -0.01162 0.00000 -0.02194 -0.02184 -0.96081 D16 -0.39670 0.03465 0.00000 -0.06383 -0.06377 -0.46047 D17 1.40189 -0.02923 0.00000 -0.03246 -0.02704 1.37485 D18 -1.87388 -0.08686 0.00000 -0.18364 -0.17840 -2.05228 D19 1.47366 0.02075 0.00000 -0.03342 -0.03195 1.44172 D20 -1.63540 0.01510 0.00000 0.01561 0.01733 -1.61807 D21 -3.03798 0.03593 0.00000 0.10702 0.10101 -2.93697 D22 0.13614 0.03029 0.00000 0.15605 0.15029 0.28643 D23 -0.03617 -0.02369 0.00000 -0.04489 -0.04380 -0.07997 D24 3.13795 -0.02934 0.00000 0.00414 0.00548 -3.13975 D25 3.12469 0.01181 0.00000 -0.03204 -0.03371 3.09098 D26 0.00935 0.03433 0.00000 -0.01758 -0.01992 -0.01057 D27 0.01412 0.00646 0.00000 0.01470 0.01326 0.02737 D28 -3.10122 0.02898 0.00000 0.02916 0.02704 -3.07418 D29 -0.04496 -0.01292 0.00000 -0.02230 -0.02387 -0.06883 D30 3.12676 -0.01597 0.00000 -0.02596 -0.02577 3.10099 D31 3.12392 0.01046 0.00000 -0.00748 -0.00985 3.11407 D32 0.01245 0.00741 0.00000 -0.01114 -0.01176 0.00070 D33 1.77192 -0.01152 0.00000 -0.00173 -0.00054 1.77138 D34 -1.39798 -0.00870 0.00000 0.00164 0.00118 -1.39680 Item Value Threshold Converged? Maximum Force 0.138030 0.000450 NO RMS Force 0.038604 0.000300 NO Maximum Displacement 0.210089 0.001800 NO RMS Displacement 0.059089 0.001200 NO Predicted change in Energy=-4.835033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561372 2.116763 -0.784750 2 1 0 -0.132011 2.385404 -1.741818 3 1 0 -1.325822 2.808844 -0.388711 4 6 0 -0.236080 0.995646 -0.088178 5 1 0 -0.754935 0.822740 0.877520 6 1 0 0.534030 0.281644 -0.400347 7 6 0 0.525860 3.566012 -0.642152 8 1 0 0.052929 3.465039 0.348469 9 1 0 0.288138 4.375025 -1.336302 10 6 0 1.667935 2.804442 -0.748013 11 1 0 2.357339 2.941287 -1.597736 12 6 0 1.994764 1.752289 0.136476 13 1 0 2.918303 1.194308 -0.097870 14 6 0 1.238249 1.370393 1.198607 15 1 0 0.315409 1.881159 1.523604 16 1 0 1.531777 0.519048 1.824301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082819 0.000000 3 H 1.104629 1.853479 0.000000 4 C 1.359387 2.162587 2.136714 0.000000 5 H 2.115444 3.113018 2.423605 1.109811 0.000000 6 H 2.171482 2.582433 3.137821 1.095589 1.893979 7 C 1.817342 1.742382 2.016497 2.737557 3.387532 8 H 1.865315 2.359897 1.695577 2.524300 2.813233 9 H 2.475000 2.073537 2.440433 3.640442 4.313668 10 C 2.333252 2.098344 3.015244 2.707841 3.527010 11 H 3.140010 2.554727 3.878783 3.576326 4.505706 12 C 2.741411 2.907232 3.523978 2.366357 2.995672 13 H 3.664815 3.664109 4.550156 3.160648 3.818655 14 C 2.780182 3.399111 3.341135 1.992460 2.091842 15 H 2.480475 3.334281 2.685366 1.919926 1.638081 16 H 3.706901 4.355305 4.278605 2.647648 2.493526 6 7 8 9 10 6 H 0.000000 7 C 3.293267 0.000000 8 H 3.305478 1.102357 0.000000 9 H 4.206214 1.092181 1.929211 0.000000 10 C 2.787674 1.376782 2.060802 2.171786 0.000000 11 H 3.439753 2.158179 3.061427 2.530918 1.102739 12 C 2.141196 2.460393 2.597918 3.458381 1.412857 13 H 2.570838 3.412478 3.683179 4.309112 2.139775 14 C 2.058629 2.952394 2.552500 4.044291 2.455699 15 H 2.511539 2.752003 1.989602 3.794625 2.800362 16 H 2.449677 4.047128 3.611638 5.138541 3.443598 11 12 13 14 15 11 H 0.000000 12 C 2.133698 0.000000 13 H 2.369855 1.104167 0.000000 14 C 3.396999 1.358780 2.129423 0.000000 15 H 3.877643 2.181964 3.142611 1.103693 0.000000 16 H 4.273070 2.141026 2.464381 1.096558 1.850761 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 0.803317 1.166502 -0.271135 2 1 0 1.450072 0.621084 -0.946948 3 1 0 1.304019 1.661257 0.580171 4 6 0 -0.540999 1.289328 -0.431325 5 1 0 -1.095426 1.885566 0.322857 6 1 0 -1.110470 0.801297 -1.229976 7 6 0 1.444571 -0.348760 0.500555 8 1 0 0.913592 0.180725 1.308576 9 1 0 2.531956 -0.444594 0.464936 10 6 0 0.600751 -1.157523 -0.227045 11 1 0 1.005954 -1.894735 -0.940041 12 6 0 -0.807743 -1.050368 -0.198273 13 1 0 -1.357311 -1.732312 -0.870666 14 6 0 -1.500943 -0.153830 0.551376 15 1 0 -1.041270 0.548654 1.267865 16 1 0 -2.594844 -0.099033 0.498305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005245 4.2534506 2.7771004 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 146.9498098568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998807 -0.010824 0.008615 0.046839 Ang= -5.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.228030909291 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043365272 0.013172747 -0.021836148 2 1 -0.029809355 -0.030627329 -0.047091365 3 1 -0.032253529 -0.017672995 -0.009523414 4 6 -0.018022961 -0.037857338 0.013094291 5 1 -0.023290762 -0.021867250 -0.016270347 6 1 -0.022019879 -0.021903459 -0.020339410 7 6 0.026489741 0.003423059 0.032975831 8 1 0.009998083 0.042624947 0.022926748 9 1 -0.002605388 0.002966990 0.000856551 10 6 0.068979065 -0.000126980 0.009536801 11 1 -0.001398934 0.001626864 -0.001009876 12 6 0.045563190 0.041348647 -0.016224493 13 1 0.000088753 -0.000736146 0.000669889 14 6 -0.000760028 0.002856563 0.022244384 15 1 0.022399511 0.024525429 0.029876447 16 1 0.000007764 -0.001753749 0.000114112 ------------------------------------------------------------------- Cartesian Forces: Max 0.068979065 RMS 0.024272048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103227402 RMS 0.027027720 Search for a saddle point. Step number 3 out of a maximum of 87 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 --- -0.20958 -0.02689 -0.01158 0.00164 0.00882 Eigenvalues --- 0.01281 0.01637 0.01809 0.02315 0.02767 Eigenvalues --- 0.03173 0.03803 0.04771 0.05421 0.06397 Eigenvalues --- 0.07676 0.09170 0.09812 0.10511 0.10934 Eigenvalues --- 0.12297 0.12696 0.14568 0.14986 0.17172 Eigenvalues --- 0.18129 0.19144 0.28548 0.29361 0.31837 Eigenvalues --- 0.33930 0.34258 0.35253 0.35932 0.36246 Eigenvalues --- 0.36959 0.38198 0.39732 0.62328 0.76044 Eigenvalues --- 0.78761 1.07488 Eigenvectors required to have negative eigenvalues: D5 D14 R13 D8 D29 1 -0.27338 -0.24868 0.24855 0.24629 0.23656 D33 D15 R3 D3 A26 1 -0.23347 -0.22860 -0.22607 0.21379 0.18772 RFO step: Lambda0=4.402946225D-03 Lambda=-9.05299488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.05277108 RMS(Int)= 0.00419193 Iteration 2 RMS(Cart)= 0.00499051 RMS(Int)= 0.00193332 Iteration 3 RMS(Cart)= 0.00002225 RMS(Int)= 0.00193326 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00193326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04623 0.01445 0.00000 -0.03694 -0.03472 2.01151 R2 2.08745 -0.00304 0.00000 0.01173 0.01292 2.10037 R3 2.56887 0.03353 0.00000 0.02190 0.02185 2.59072 R4 3.29262 0.10323 0.00000 0.11101 0.10848 3.40110 R5 3.20418 0.03538 0.00000 0.14537 0.14668 3.35086 R6 2.09724 -0.00671 0.00000 0.01227 0.01284 2.11008 R7 2.07036 0.00459 0.00000 -0.01233 -0.01233 2.05804 R8 3.09552 0.08465 0.00000 0.07267 0.07309 3.16861 R9 2.08315 0.01853 0.00000 0.00045 -0.00138 2.08178 R10 2.06392 0.00222 0.00000 0.00161 0.00161 2.06553 R11 2.60174 0.04800 0.00000 0.01989 0.02022 2.62196 R12 2.08387 0.00011 0.00000 -0.00394 -0.00394 2.07994 R13 2.66991 -0.01137 0.00000 -0.01013 -0.01022 2.65969 R14 2.08657 0.00030 0.00000 0.00050 0.00050 2.08707 R15 2.56772 0.04291 0.00000 0.00209 0.00165 2.56937 R16 2.08568 0.02163 0.00000 0.00888 0.00845 2.09413 R17 2.07219 0.00143 0.00000 -0.00335 -0.00335 2.06884 A1 2.02179 0.00309 0.00000 0.08672 0.08237 2.10416 A2 2.16836 -0.00552 0.00000 0.02159 0.01746 2.18582 A3 2.09278 0.00258 0.00000 -0.11185 -0.11591 1.97687 A4 1.32842 0.00955 0.00000 -0.06033 -0.05772 1.27070 A5 1.40566 0.03164 0.00000 -0.02852 -0.02803 1.37763 A6 2.05160 0.00345 0.00000 -0.06880 -0.06983 1.98177 A7 2.16479 -0.00265 0.00000 0.05301 0.05131 2.21611 A8 2.06579 -0.00109 0.00000 0.01178 0.01052 2.07631 A9 1.50781 0.03344 0.00000 0.05340 0.05821 1.56601 A10 1.92102 -0.02088 0.00000 0.03397 0.03282 1.95384 A11 1.58940 -0.02054 0.00000 -0.04369 -0.04332 1.54608 A12 1.46044 0.08170 0.00000 0.07205 0.07225 1.53269 A13 2.14792 -0.00742 0.00000 0.01093 0.01049 2.15840 A14 1.95445 0.00748 0.00000 -0.01830 -0.01880 1.93565 A15 2.14292 -0.01059 0.00000 -0.00955 -0.01015 2.13277 A16 1.56440 0.01627 0.00000 -0.00161 -0.00238 1.56203 A17 2.10505 -0.00088 0.00000 0.00777 0.00733 2.11239 A18 2.15998 -0.00113 0.00000 -0.02587 -0.02526 2.13473 A19 2.01549 0.00218 0.00000 0.01661 0.01619 2.03168 A20 2.02299 0.00160 0.00000 0.00238 0.00242 2.02541 A21 2.17714 -0.00134 0.00000 0.00020 0.00010 2.17723 A22 2.08237 -0.00079 0.00000 -0.00236 -0.00231 2.08007 A23 2.17200 0.01311 0.00000 -0.01665 -0.01721 2.15479 A24 2.11203 -0.00665 0.00000 0.00708 0.00728 2.11932 A25 1.99884 -0.00644 0.00000 0.01001 0.01021 2.00905 A26 1.70236 0.08423 0.00000 0.04039 0.04345 1.74581 D1 1.23865 -0.01189 0.00000 0.09641 0.10125 1.33990 D2 -1.92733 -0.00491 0.00000 -0.07421 -0.08093 -2.00826 D3 -1.61303 0.01744 0.00000 -0.06304 -0.06591 -1.67894 D4 1.55182 0.01091 0.00000 0.09784 0.09421 1.64603 D5 -3.12829 -0.03332 0.00000 0.04474 0.04273 -3.08556 D6 0.06234 -0.02626 0.00000 0.14234 0.14027 0.20260 D7 -0.01201 -0.02607 0.00000 -0.12972 -0.12541 -0.13742 D8 -3.10457 -0.01902 0.00000 -0.03213 -0.02787 -3.13244 D9 -0.12464 -0.01788 0.00000 -0.02942 -0.03009 -0.15472 D10 -2.32373 0.00587 0.00000 -0.03096 -0.03026 -2.35399 D11 1.81493 0.01811 0.00000 -0.02301 -0.02026 1.79466 D12 0.96366 -0.01078 0.00000 -0.10322 -0.10299 0.86067 D13 -1.40584 0.02580 0.00000 0.05501 0.05465 -1.35119 D14 1.68958 0.01911 0.00000 -0.03553 -0.03294 1.65665 D15 -0.96081 -0.00486 0.00000 0.02720 0.02718 -0.93363 D16 -0.46047 0.02920 0.00000 0.05849 0.06038 -0.40009 D17 1.37485 -0.01809 0.00000 0.03333 0.03451 1.40936 D18 -2.05228 -0.05826 0.00000 -0.03089 -0.02877 -2.08105 D19 1.44172 0.01389 0.00000 -0.02417 -0.02359 1.41813 D20 -1.61807 0.01111 0.00000 -0.00213 -0.00120 -1.61927 D21 -2.93697 0.02331 0.00000 0.04008 0.03880 -2.89817 D22 0.28643 0.02053 0.00000 0.06211 0.06118 0.34761 D23 -0.07997 -0.01613 0.00000 -0.02003 -0.01944 -0.09941 D24 -3.13975 -0.01892 0.00000 0.00200 0.00294 -3.13681 D25 3.09098 0.00605 0.00000 -0.01695 -0.01741 3.07358 D26 -0.01057 0.02155 0.00000 -0.02348 -0.02402 -0.03459 D27 0.02737 0.00352 0.00000 0.00431 0.00427 0.03165 D28 -3.07418 0.01901 0.00000 -0.00222 -0.00234 -3.07652 D29 -0.06883 -0.01077 0.00000 0.01684 0.01631 -0.05252 D30 3.10099 -0.01175 0.00000 -0.00353 -0.00331 3.09768 D31 3.11407 0.00516 0.00000 0.01001 0.00940 3.12347 D32 0.00070 0.00419 0.00000 -0.01036 -0.01022 -0.00952 D33 1.77138 -0.00687 0.00000 -0.02625 -0.02517 1.74621 D34 -1.39680 -0.00598 0.00000 -0.00707 -0.00669 -1.40349 Item Value Threshold Converged? Maximum Force 0.103227 0.000450 NO RMS Force 0.027028 0.000300 NO Maximum Displacement 0.157756 0.001800 NO RMS Displacement 0.055453 0.001200 NO Predicted change in Energy=-3.395059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561055 2.130680 -0.811030 2 1 0 -0.211480 2.383468 -1.784139 3 1 0 -1.353618 2.736016 -0.320346 4 6 0 -0.286556 0.960808 -0.151063 5 1 0 -0.799473 0.875130 0.837057 6 1 0 0.450549 0.209035 -0.429594 7 6 0 0.535799 3.546427 -0.631608 8 1 0 0.107531 3.456860 0.379407 9 1 0 0.286571 4.352926 -1.325987 10 6 0 1.710360 2.815575 -0.738255 11 1 0 2.394783 2.962310 -1.587652 12 6 0 2.031012 1.772925 0.151111 13 1 0 2.959334 1.216389 -0.068554 14 6 0 1.267897 1.396875 1.211723 15 1 0 0.333380 1.914577 1.506165 16 1 0 1.549478 0.550044 1.845868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064447 0.000000 3 H 1.111467 1.889830 0.000000 4 C 1.370951 2.167149 2.078134 0.000000 5 H 2.085530 3.080826 2.260432 1.116604 0.000000 6 H 2.204893 2.645985 3.106861 1.089066 1.900168 7 C 1.799895 1.799786 2.079314 2.755470 3.328025 8 H 1.903392 2.436159 1.773197 2.582050 2.774424 9 H 2.433522 2.082480 2.513151 3.635297 4.237134 10 C 2.373543 2.230260 3.093370 2.787944 3.542061 11 H 3.167291 2.676990 3.963305 3.641344 4.520930 12 C 2.787924 3.024356 3.550428 2.474261 3.047655 13 H 3.712188 3.789376 4.579762 3.256982 3.881394 14 C 2.824016 3.483837 3.318565 2.112740 2.164859 15 H 2.493212 3.367913 2.618562 2.010075 1.676756 16 H 3.743243 4.431633 4.230712 2.743626 2.577004 6 7 8 9 10 6 H 0.000000 7 C 3.344587 0.000000 8 H 3.364596 1.101629 0.000000 9 H 4.242904 1.093031 1.934775 0.000000 10 C 2.911434 1.387484 2.056569 2.176247 0.000000 11 H 3.563941 2.170492 3.057028 2.539063 1.100655 12 C 2.298006 2.448187 2.566619 3.446926 1.407448 13 H 2.727474 3.408757 3.654197 4.308440 2.136781 14 C 2.184707 2.924792 2.506539 4.017612 2.451714 15 H 2.582588 2.697032 1.923338 3.737488 2.783037 16 H 2.549835 4.017927 3.560800 5.110528 3.440379 11 12 13 14 15 11 H 0.000000 12 C 2.137818 0.000000 13 H 2.382146 1.104430 0.000000 14 C 3.399553 1.359653 2.129001 0.000000 15 H 3.862491 2.176739 3.140516 1.108166 0.000000 16 H 4.280494 2.144647 2.469154 1.094783 1.859097 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 0.933607 1.095676 -0.234441 2 1 0 1.566156 0.592228 -0.926877 3 1 0 1.360035 1.586212 0.667164 4 6 0 -0.383523 1.409280 -0.449681 5 1 0 -0.846394 1.988414 0.385280 6 1 0 -1.018978 1.049339 -1.257581 7 6 0 1.375666 -0.486411 0.501227 8 1 0 0.863260 0.020279 1.334469 9 1 0 2.453066 -0.668485 0.473379 10 6 0 0.479858 -1.234043 -0.249562 11 1 0 0.833626 -1.982134 -0.975269 12 6 0 -0.907327 -0.997949 -0.219805 13 1 0 -1.518163 -1.609131 -0.907630 14 6 0 -1.517754 -0.062654 0.555604 15 1 0 -0.976956 0.577046 1.281106 16 1 0 -2.598816 0.102832 0.505909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7489542 4.2551027 2.7196819 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 146.0627170734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998799 -0.012213 0.005241 0.047162 Ang= -5.62 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) = 0.197180552863 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0092 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 -0.039834397 -0.001581637 -0.000346849 2 1 -0.023438734 -0.021550678 -0.050554655 3 1 -0.023108509 -0.009183627 -0.015160264 4 6 -0.008595258 -0.012562421 0.017144947 5 1 -0.016558172 -0.023307930 -0.016391807 6 1 -0.014715635 -0.014244363 -0.015535484 7 6 0.031448742 -0.007987295 0.028227782 8 1 0.005442895 0.039659423 0.019142506 9 1 -0.002442379 0.003069264 0.001869550 10 6 0.043501662 0.005785830 0.004072049 11 1 -0.001233865 0.001730451 -0.001150892 12 6 0.031893201 0.024838127 -0.008812907 13 1 0.000203607 -0.000743408 0.000737782 14 6 -0.004533455 0.000897439 0.012279420 15 1 0.021944954 0.016662715 0.024114830 16 1 0.000025343 -0.001481889 0.000363994 ------------------------------------------------------------------- Cartesian Forces: Max 0.050554655 RMS 0.018981128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078727711 RMS 0.018866372 Search for a saddle point. Step number 4 out of a maximum of 87 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 --- -0.20686 -0.01877 0.00147 0.00808 0.01134 Eigenvalues --- 0.01385 0.01638 0.01855 0.02321 0.02822 Eigenvalues --- 0.03364 0.03944 0.04769 0.04928 0.06295 Eigenvalues --- 0.07653 0.09078 0.09759 0.10569 0.11566 Eigenvalues --- 0.12305 0.12661 0.14879 0.15428 0.17407 Eigenvalues --- 0.18205 0.19065 0.28635 0.29394 0.31824 Eigenvalues --- 0.33917 0.34238 0.35310 0.35928 0.36259 Eigenvalues --- 0.36993 0.38250 0.39808 0.62198 0.75918 Eigenvalues --- 0.78672 1.07152 Eigenvectors required to have negative eigenvalues: D5 D14 R13 D8 D29 1 0.26865 0.25318 -0.24926 -0.24370 -0.24250 D33 R3 D15 D3 A26 1 0.23381 0.22536 0.22130 -0.21861 -0.19122 RFO step: Lambda0=2.735077932D-03 Lambda=-6.50424537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.04024655 RMS(Int)= 0.00152907 Iteration 2 RMS(Cart)= 0.00184175 RMS(Int)= 0.00073740 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00073739 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01151 0.01863 0.00000 -0.00422 -0.00341 2.00811 R2 2.10037 -0.00258 0.00000 0.00285 0.00289 2.10326 R3 2.59072 0.02247 0.00000 -0.00285 -0.00215 2.58857 R4 3.40110 0.07873 0.00000 0.14074 0.14041 3.54152 R5 3.35086 0.02910 0.00000 0.16468 0.16458 3.51544 R6 2.11008 -0.00613 0.00000 -0.02354 -0.02269 2.08739 R7 2.05804 0.00385 0.00000 0.00470 0.00470 2.06274 R8 3.16861 0.05972 0.00000 0.14165 0.14186 3.31047 R9 2.08178 0.01446 0.00000 -0.00522 -0.00513 2.07665 R10 2.06553 0.00163 0.00000 0.00230 0.00230 2.06783 R11 2.62196 0.02999 0.00000 0.00490 0.00482 2.62679 R12 2.07994 0.00035 0.00000 0.00052 0.00052 2.08046 R13 2.65969 -0.00364 0.00000 0.00353 0.00275 2.66244 R14 2.08707 0.00040 0.00000 0.00113 0.00113 2.08820 R15 2.56937 0.02886 0.00000 0.00001 -0.00080 2.56858 R16 2.09413 0.01282 0.00000 -0.00181 -0.00195 2.09218 R17 2.06884 0.00136 0.00000 -0.00006 -0.00006 2.06878 A1 2.10416 -0.00199 0.00000 0.02975 0.02770 2.13186 A2 2.18582 -0.00790 0.00000 -0.02582 -0.02514 2.16069 A3 1.97687 0.01065 0.00000 -0.01592 -0.01701 1.95986 A4 1.27070 0.00376 0.00000 -0.04779 -0.04649 1.22421 A5 1.37763 0.02116 0.00000 -0.02675 -0.02606 1.35157 A6 1.98177 0.00995 0.00000 0.09295 0.09166 2.07343 A7 2.21611 -0.00673 0.00000 -0.04733 -0.04833 2.16778 A8 2.07631 -0.00343 0.00000 -0.03479 -0.03578 2.04053 A9 1.56601 0.02229 0.00000 -0.04734 -0.04417 1.52184 A10 1.95384 -0.01304 0.00000 0.01886 0.01839 1.97224 A11 1.54608 -0.01317 0.00000 -0.01009 -0.00942 1.53666 A12 1.53269 0.05359 0.00000 0.02620 0.02573 1.55842 A13 2.15840 -0.00932 0.00000 -0.00189 -0.00194 2.15646 A14 1.93565 0.00931 0.00000 0.01017 0.01006 1.94572 A15 2.13277 -0.00881 0.00000 -0.02141 -0.02207 2.11070 A16 1.56203 0.00947 0.00000 -0.02023 -0.01991 1.54212 A17 2.11239 -0.00257 0.00000 -0.01114 -0.01110 2.10129 A18 2.13473 0.00187 0.00000 0.01341 0.01319 2.14791 A19 2.03168 0.00077 0.00000 -0.00439 -0.00446 2.02722 A20 2.02541 0.00046 0.00000 -0.00389 -0.00344 2.02197 A21 2.17723 0.00099 0.00000 0.01231 0.01143 2.18867 A22 2.08007 -0.00176 0.00000 -0.00845 -0.00802 2.07204 A23 2.15479 0.01119 0.00000 0.00490 0.00462 2.15941 A24 2.11932 -0.00561 0.00000 -0.00265 -0.00262 2.11670 A25 2.00905 -0.00558 0.00000 -0.00209 -0.00207 2.00698 A26 1.74581 0.05358 0.00000 0.00830 0.00804 1.75384 D1 1.33990 -0.00642 0.00000 0.08490 0.08566 1.42556 D2 -2.00826 -0.00045 0.00000 0.00841 0.00766 -2.00059 D3 -1.67894 0.01055 0.00000 -0.07606 -0.07657 -1.75551 D4 1.64603 0.00716 0.00000 -0.00625 -0.00505 1.64097 D5 -3.08556 -0.02038 0.00000 0.09292 0.09347 -2.99209 D6 0.20260 -0.01856 0.00000 0.00654 0.00641 0.20902 D7 -0.13742 -0.01594 0.00000 0.02619 0.02712 -0.11030 D8 -3.13244 -0.01411 0.00000 -0.06019 -0.05994 3.09080 D9 -0.15472 -0.01691 0.00000 -0.00444 -0.00372 -0.15845 D10 -2.35399 0.00318 0.00000 -0.00244 -0.00180 -2.35579 D11 1.79466 0.01406 0.00000 0.01980 0.02115 1.81581 D12 0.86067 -0.00695 0.00000 -0.03316 -0.03370 0.82697 D13 -1.35119 0.01265 0.00000 -0.05282 -0.05467 -1.40586 D14 1.65665 0.01056 0.00000 0.02372 0.02390 1.68054 D15 -0.93363 -0.00461 0.00000 -0.03824 -0.03967 -0.97330 D16 -0.40009 0.02207 0.00000 0.02461 0.02428 -0.37581 D17 1.40936 -0.01108 0.00000 0.02486 0.02499 1.43435 D18 -2.08105 -0.03869 0.00000 -0.01842 -0.01876 -2.09981 D19 1.41813 0.00826 0.00000 -0.00518 -0.00497 1.41316 D20 -1.61927 0.00737 0.00000 0.02022 0.02044 -1.59883 D21 -2.89817 0.01665 0.00000 0.02677 0.02697 -2.87120 D22 0.34761 0.01576 0.00000 0.05217 0.05238 0.39999 D23 -0.09941 -0.01068 0.00000 -0.01135 -0.01100 -0.11041 D24 -3.13681 -0.01156 0.00000 0.01406 0.01440 -3.12241 D25 3.07358 0.00267 0.00000 -0.02360 -0.02337 3.05021 D26 -0.03459 0.01359 0.00000 -0.02250 -0.02213 -0.05672 D27 0.03165 0.00202 0.00000 0.00114 0.00147 0.03312 D28 -3.07652 0.01294 0.00000 0.00225 0.00271 -3.07381 D29 -0.05252 -0.00930 0.00000 0.00389 0.00412 -0.04839 D30 3.09768 -0.00865 0.00000 -0.02007 -0.02003 3.07765 D31 3.12347 0.00189 0.00000 0.00493 0.00530 3.12877 D32 -0.00952 0.00254 0.00000 -0.01903 -0.01885 -0.02837 D33 1.74621 -0.00455 0.00000 -0.02147 -0.02143 1.72478 D34 -1.40349 -0.00517 0.00000 0.00111 0.00134 -1.40215 Item Value Threshold Converged? Maximum Force 0.078728 0.000450 NO RMS Force 0.018866 0.000300 NO Maximum Displacement 0.109957 0.001800 NO RMS Displacement 0.040322 0.001200 NO Predicted change in Energy=-2.392033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.593141 2.146678 -0.828128 2 1 0 -0.257720 2.336152 -1.818484 3 1 0 -1.411804 2.735625 -0.357286 4 6 0 -0.315855 0.997257 -0.136517 5 1 0 -0.821479 0.822630 0.829914 6 1 0 0.419448 0.254261 -0.450806 7 6 0 0.541558 3.547684 -0.632922 8 1 0 0.114224 3.504030 0.378558 9 1 0 0.315773 4.341733 -1.351177 10 6 0 1.724780 2.823076 -0.717332 11 1 0 2.406251 2.966639 -1.569995 12 6 0 2.050685 1.777375 0.168841 13 1 0 2.978487 1.222798 -0.060756 14 6 0 1.303821 1.387681 1.235538 15 1 0 0.367863 1.890327 1.547112 16 1 0 1.591622 0.526100 1.846542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062644 0.000000 3 H 1.112996 1.904361 0.000000 4 C 1.369811 2.150589 2.066825 0.000000 5 H 2.134091 3.102029 2.327548 1.104599 0.000000 6 H 2.179208 2.581350 3.085352 1.091554 1.871679 7 C 1.813412 1.874089 2.133316 2.736101 3.379893 8 H 1.949066 2.515805 1.860289 2.595030 2.875616 9 H 2.432687 2.137668 2.559672 3.613844 4.293551 10 C 2.417137 2.319469 3.158393 2.799134 3.588759 11 H 3.196726 2.748818 4.012677 3.652832 4.557914 12 C 2.849587 3.096841 3.630962 2.510445 3.098045 13 H 3.768148 3.847363 4.653089 3.302922 3.923413 14 C 2.904008 3.558800 3.424714 2.158313 2.236228 15 H 2.575074 3.452151 2.740160 2.024759 1.751823 16 H 3.814882 4.486510 4.331215 2.791591 2.635245 6 7 8 9 10 6 H 0.000000 7 C 3.300713 0.000000 8 H 3.367789 1.098914 0.000000 9 H 4.186746 1.094249 1.932446 0.000000 10 C 2.893742 1.390035 2.063629 2.166421 0.000000 11 H 3.543581 2.166287 3.055984 2.511746 1.100930 12 C 2.316198 2.460545 2.602921 3.449101 1.408903 13 H 2.763854 3.416298 3.687956 4.299184 2.136297 14 C 2.215968 2.955977 2.574586 4.048920 2.459933 15 H 2.582836 2.744003 2.008455 3.796338 2.799813 16 H 2.593395 4.047264 3.633972 5.139285 3.444892 11 12 13 14 15 11 H 0.000000 12 C 2.136428 0.000000 13 H 2.376181 1.105028 0.000000 14 C 3.402863 1.359232 2.124164 0.000000 15 H 3.876832 2.178136 3.137864 1.107135 0.000000 16 H 4.276982 2.142688 2.458977 1.094750 1.856976 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 1.098956 0.994796 -0.225307 2 1 0 1.651335 0.462069 -0.960353 3 1 0 1.586063 1.455090 0.663297 4 6 0 -0.175668 1.458248 -0.417472 5 1 0 -0.620544 2.123272 0.344085 6 1 0 -0.812914 1.171580 -1.256059 7 6 0 1.300411 -0.653038 0.504434 8 1 0 0.871838 -0.114496 1.361119 9 1 0 2.343166 -0.981298 0.456576 10 6 0 0.315346 -1.291750 -0.239804 11 1 0 0.585469 -2.071677 -0.968360 12 6 0 -1.035836 -0.892739 -0.229578 13 1 0 -1.700945 -1.425699 -0.932907 14 6 0 -1.557377 0.101843 0.536132 15 1 0 -0.970347 0.680994 1.274866 16 1 0 -2.608115 0.396013 0.447303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7031967 4.1588213 2.6505201 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 145.3320957979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998061 -0.003277 0.005847 0.061881 Ang= -7.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.174969854245 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0081 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 -0.034706268 0.001347335 0.010512895 2 1 -0.018555511 -0.016923122 -0.045323520 3 1 -0.016398109 -0.005509839 -0.015819474 4 6 -0.001920877 -0.020161822 0.008179838 5 1 -0.015450191 -0.013647844 -0.011242935 6 1 -0.012144709 -0.012858694 -0.013084188 7 6 0.030652338 -0.011630123 0.025323012 8 1 0.002638757 0.034085906 0.016551154 9 1 -0.003277179 0.002627540 0.002360923 10 6 0.031290972 0.003316554 0.002153803 11 1 -0.000791115 0.001716704 -0.000987135 12 6 0.026228483 0.022914166 -0.006994781 13 1 0.000362920 -0.000403799 0.000514729 14 6 -0.007396225 0.001662093 0.007391436 15 1 0.019461889 0.014929505 0.020071980 16 1 0.000004824 -0.001464561 0.000392263 ------------------------------------------------------------------- Cartesian Forces: Max 0.045323520 RMS 0.016218934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064125058 RMS 0.015098944 Search for a saddle point. Step number 5 out of a maximum of 87 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 --- -0.20686 -0.00022 0.00712 0.01139 0.01331 Eigenvalues --- 0.01435 0.01848 0.02251 0.02327 0.03035 Eigenvalues --- 0.03349 0.03830 0.04732 0.05101 0.06354 Eigenvalues --- 0.07949 0.09171 0.09707 0.10548 0.11772 Eigenvalues --- 0.12323 0.12622 0.14800 0.15427 0.17395 Eigenvalues --- 0.18162 0.19058 0.28609 0.29347 0.31833 Eigenvalues --- 0.33912 0.34215 0.35319 0.35942 0.36259 Eigenvalues --- 0.36991 0.38243 0.39801 0.62257 0.75950 Eigenvalues --- 0.78689 1.07283 Eigenvectors required to have negative eigenvalues: D5 D14 R13 D29 D8 1 0.26327 0.25649 -0.25259 -0.24316 -0.24150 D33 R3 D15 D3 A26 1 0.23520 0.22825 0.22103 -0.22044 -0.19334 RFO step: Lambda0=9.858417983D-04 Lambda=-5.34805364D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.04900533 RMS(Int)= 0.00232422 Iteration 2 RMS(Cart)= 0.00285845 RMS(Int)= 0.00086336 Iteration 3 RMS(Cart)= 0.00000687 RMS(Int)= 0.00086334 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00811 0.01693 0.00000 -0.00370 -0.00377 2.00433 R2 2.10326 -0.00374 0.00000 -0.00708 -0.00740 2.09586 R3 2.58857 0.01941 0.00000 0.00816 0.00862 2.59719 R4 3.54152 0.06413 0.00000 0.19200 0.19143 3.73294 R5 3.51544 0.02273 0.00000 0.14849 0.14979 3.66523 R6 2.08739 -0.00389 0.00000 -0.00042 0.00010 2.08749 R7 2.06274 0.00434 0.00000 -0.00111 -0.00111 2.06162 R8 3.31047 0.04870 0.00000 0.09964 0.09889 3.40936 R9 2.07665 0.01310 0.00000 0.01130 0.01182 2.08847 R10 2.06783 0.00103 0.00000 0.00195 0.00195 2.06979 R11 2.62679 0.02039 0.00000 -0.00440 -0.00412 2.62267 R12 2.08046 0.00050 0.00000 -0.00296 -0.00296 2.07750 R13 2.66244 -0.00603 0.00000 -0.00223 -0.00262 2.65982 R14 2.08820 0.00040 0.00000 -0.00145 -0.00145 2.08675 R15 2.56858 0.02269 0.00000 -0.00144 -0.00210 2.56647 R16 2.09218 0.00811 0.00000 -0.00499 -0.00531 2.08688 R17 2.06878 0.00137 0.00000 0.00099 0.00099 2.06976 A1 2.13186 -0.00347 0.00000 -0.04684 -0.04795 2.08391 A2 2.16069 -0.00645 0.00000 -0.00607 -0.00571 2.15498 A3 1.95986 0.01087 0.00000 0.04388 0.04422 2.00408 A4 1.22421 0.00209 0.00000 -0.06168 -0.06362 1.16060 A5 1.35157 0.01708 0.00000 -0.00321 -0.00561 1.34595 A6 2.07343 0.00161 0.00000 -0.00422 -0.00391 2.06952 A7 2.16778 -0.00212 0.00000 0.00186 0.00168 2.16946 A8 2.04053 0.00041 0.00000 0.00244 0.00233 2.04286 A9 1.52184 0.01661 0.00000 0.00572 0.00676 1.52860 A10 1.97224 -0.00987 0.00000 0.02091 0.01998 1.99221 A11 1.53666 -0.01013 0.00000 -0.00359 -0.00383 1.53284 A12 1.55842 0.04163 0.00000 -0.01912 -0.01861 1.53981 A13 2.15646 -0.00929 0.00000 -0.02905 -0.02869 2.12777 A14 1.94572 0.00836 0.00000 0.02677 0.02714 1.97286 A15 2.11070 -0.00685 0.00000 0.00350 0.00303 2.11374 A16 1.54212 0.00620 0.00000 -0.08195 -0.08158 1.46054 A17 2.10129 -0.00102 0.00000 0.00945 0.00934 2.11062 A18 2.14791 -0.00052 0.00000 -0.03872 -0.03887 2.10905 A19 2.02722 0.00168 0.00000 0.03162 0.03167 2.05889 A20 2.02197 0.00124 0.00000 0.01257 0.01304 2.03501 A21 2.18867 -0.00135 0.00000 -0.01887 -0.01991 2.16875 A22 2.07204 -0.00014 0.00000 0.00604 0.00658 2.07863 A23 2.15941 0.00871 0.00000 0.00033 -0.00067 2.15875 A24 2.11670 -0.00435 0.00000 0.00000 0.00049 2.11718 A25 2.00698 -0.00434 0.00000 -0.00030 0.00021 2.00719 A26 1.75384 0.04097 0.00000 -0.00114 0.00029 1.75413 D1 1.42556 -0.00556 0.00000 0.04191 0.03887 1.46443 D2 -2.00059 0.00043 0.00000 0.00766 0.00671 -1.99388 D3 -1.75551 0.00768 0.00000 -0.12057 -0.11968 -1.87519 D4 1.64097 0.00462 0.00000 -0.08432 -0.08426 1.55672 D5 -2.99209 -0.01716 0.00000 0.01309 0.01415 -2.97794 D6 0.20902 -0.01495 0.00000 0.01137 0.01192 0.22094 D7 -0.11030 -0.01347 0.00000 -0.03064 -0.02966 -0.13996 D8 3.09080 -0.01127 0.00000 -0.03236 -0.03188 3.05892 D9 -0.15845 -0.01496 0.00000 0.04020 0.04111 -0.11734 D10 -2.35579 0.00310 0.00000 0.06894 0.07001 -2.28578 D11 1.81581 0.01157 0.00000 0.06441 0.06576 1.88157 D12 0.82697 -0.00453 0.00000 0.06869 0.06762 0.89459 D13 -1.40586 0.01351 0.00000 -0.01358 -0.01291 -1.41877 D14 1.68054 0.01137 0.00000 -0.01198 -0.01085 1.66969 D15 -0.97330 0.00021 0.00000 0.01043 0.01016 -0.96314 D16 -0.37581 0.01738 0.00000 -0.04638 -0.04453 -0.42033 D17 1.43435 -0.00953 0.00000 -0.05216 -0.05163 1.38271 D18 -2.09981 -0.03132 0.00000 -0.04662 -0.04566 -2.14547 D19 1.41316 0.00553 0.00000 -0.02806 -0.02826 1.38491 D20 -1.59883 0.00403 0.00000 -0.05279 -0.05261 -1.65144 D21 -2.87120 0.01396 0.00000 -0.00905 -0.01009 -2.88129 D22 0.39999 0.01246 0.00000 -0.03378 -0.03444 0.36555 D23 -0.11041 -0.00793 0.00000 -0.01225 -0.01239 -0.12280 D24 -3.12241 -0.00944 0.00000 -0.03698 -0.03674 3.12404 D25 3.05021 0.00282 0.00000 0.01266 0.01173 3.06194 D26 -0.05672 0.01132 0.00000 0.02137 0.02048 -0.03624 D27 0.03312 0.00156 0.00000 -0.00984 -0.01057 0.02255 D28 -3.07381 0.01006 0.00000 -0.00113 -0.00182 -3.07563 D29 -0.04839 -0.00741 0.00000 -0.01409 -0.01518 -0.06358 D30 3.07765 -0.00613 0.00000 -0.01181 -0.01237 3.06527 D31 3.12877 0.00129 0.00000 -0.00526 -0.00633 3.12244 D32 -0.02837 0.00257 0.00000 -0.00298 -0.00352 -0.03189 D33 1.72478 -0.00145 0.00000 0.00288 0.00222 1.72700 D34 -1.40215 -0.00263 0.00000 0.00073 -0.00043 -1.40258 Item Value Threshold Converged? Maximum Force 0.064125 0.000450 NO RMS Force 0.015099 0.000300 NO Maximum Displacement 0.203928 0.001800 NO RMS Displacement 0.050341 0.001200 NO Predicted change in Energy=-1.847550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604175 2.133787 -0.868746 2 1 0 -0.278282 2.282656 -1.867047 3 1 0 -1.425911 2.759852 -0.465200 4 6 0 -0.337874 0.995378 -0.146243 5 1 0 -0.844409 0.855699 0.825443 6 1 0 0.384912 0.233945 -0.442894 7 6 0 0.553486 3.522590 -0.573645 8 1 0 0.136986 3.456601 0.447908 9 1 0 0.292537 4.340666 -1.253575 10 6 0 1.738413 2.815795 -0.723739 11 1 0 2.389060 2.981887 -1.594187 12 6 0 2.077994 1.779346 0.165957 13 1 0 2.997492 1.212444 -0.063263 14 6 0 1.327626 1.415320 1.237833 15 1 0 0.405483 1.938874 1.546189 16 1 0 1.601175 0.555203 1.858310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.060647 0.000000 3 H 1.109080 1.873485 0.000000 4 C 1.374373 2.149837 2.097362 0.000000 5 H 2.135766 3.099388 2.372699 1.104654 0.000000 6 H 2.183814 2.581715 3.108020 1.090964 1.872562 7 C 1.831949 1.975389 2.124040 2.713668 3.320221 8 H 2.008166 2.628613 1.939554 2.576067 2.805415 9 H 2.412985 2.222068 2.464462 3.579742 4.214256 10 C 2.444152 2.378750 3.175362 2.821061 3.593454 11 H 3.194525 2.770936 3.984710 3.671366 4.564055 12 C 2.896596 3.152533 3.692845 2.559002 3.135041 13 H 3.803903 3.889690 4.703459 3.343452 3.959453 14 C 2.947155 3.601596 3.505718 2.205880 2.280564 15 H 2.624749 3.497985 2.841425 2.075353 1.804154 16 H 3.846080 4.516053 4.407088 2.823455 2.671702 6 7 8 9 10 6 H 0.000000 7 C 3.295557 0.000000 8 H 3.352686 1.105169 0.000000 9 H 4.186990 1.095283 1.923749 0.000000 10 C 2.928615 1.387855 2.085176 2.167144 0.000000 11 H 3.590720 2.168685 3.076904 2.521448 1.099366 12 C 2.371811 2.431056 2.580735 3.429764 1.407516 13 H 2.815520 3.401534 3.671516 4.303416 2.142952 14 C 2.260353 2.884672 2.491673 3.979468 2.444963 15 H 2.619857 2.650238 1.892567 3.690533 2.774575 16 H 2.622602 3.977115 3.542766 5.072089 3.434543 11 12 13 14 15 11 H 0.000000 12 C 2.154292 0.000000 13 H 2.417612 1.104263 0.000000 14 C 3.406041 1.358118 2.126608 0.000000 15 H 3.858032 2.174346 3.136327 1.104328 0.000000 16 H 4.292936 2.142415 2.464571 1.095272 1.855166 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 1.284738 0.801057 -0.234619 2 1 0 1.735239 0.220338 -0.999333 3 1 0 1.893238 1.121866 0.635362 4 6 0 0.106537 1.489118 -0.399892 5 1 0 -0.210402 2.191837 0.391308 6 1 0 -0.572221 1.352382 -1.242978 7 6 0 1.111013 -0.850528 0.538766 8 1 0 0.747111 -0.248281 1.390982 9 1 0 2.094332 -1.332847 0.548651 10 6 0 0.085886 -1.328659 -0.265377 11 1 0 0.267574 -2.129988 -0.995765 12 6 0 -1.181902 -0.717300 -0.257993 13 1 0 -1.921779 -1.104634 -0.980456 14 6 0 -1.520644 0.330873 0.536407 15 1 0 -0.847470 0.766626 1.295680 16 1 0 -2.499385 0.815330 0.452798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6650093 4.1083865 2.6474840 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 145.0127449753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996193 -0.005730 0.006019 0.086781 Ang= -10.00 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) = 0.157996729405 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0073 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 -0.026646744 -0.002171651 0.014013225 2 1 -0.011220318 -0.013815140 -0.042042932 3 1 -0.015664786 -0.006305549 -0.011269796 4 6 -0.003840950 -0.010213106 0.007996021 5 1 -0.012376305 -0.012007752 -0.010007898 6 1 -0.010215083 -0.010458981 -0.010957994 7 6 0.022599324 -0.007511128 0.018670893 8 1 0.003061698 0.029972540 0.010619592 9 1 -0.002105072 0.002300370 0.002105558 10 6 0.023455170 0.006750136 0.003401981 11 1 -0.000494715 0.000585497 -0.000516047 12 6 0.024102166 0.015093332 -0.006376371 13 1 0.000424436 -0.000246786 0.000348914 14 6 -0.007430401 -0.002809158 0.005602998 15 1 0.016250645 0.011832995 0.017923479 16 1 0.000100933 -0.000995618 0.000488379 ------------------------------------------------------------------- Cartesian Forces: Max 0.042042932 RMS 0.013347409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052085999 RMS 0.012190109 Search for a saddle point. Step number 6 out of a maximum of 87 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 --- -0.20528 0.00643 0.01068 0.01171 0.01284 Eigenvalues --- 0.01793 0.01850 0.02325 0.02626 0.02956 Eigenvalues --- 0.03411 0.04244 0.04673 0.04856 0.06279 Eigenvalues --- 0.07928 0.09286 0.10128 0.10568 0.11902 Eigenvalues --- 0.12328 0.12639 0.14931 0.15376 0.17436 Eigenvalues --- 0.18221 0.19072 0.28718 0.29305 0.31826 Eigenvalues --- 0.33906 0.34223 0.35320 0.35948 0.36258 Eigenvalues --- 0.36995 0.38237 0.39820 0.62234 0.75953 Eigenvalues --- 0.78664 1.07526 Eigenvectors required to have negative eigenvalues: D5 D14 R13 D29 D8 1 0.26377 0.26000 -0.25209 -0.24407 -0.24146 D33 R3 D15 D3 A26 1 0.23375 0.22733 0.22079 -0.20232 -0.19244 RFO step: Lambda0=1.113714085D-03 Lambda=-4.21301771D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.03693923 RMS(Int)= 0.00099375 Iteration 2 RMS(Cart)= 0.00091535 RMS(Int)= 0.00031882 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00031882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00433 0.01919 0.00000 0.02676 0.02651 2.03084 R2 2.09586 -0.00154 0.00000 -0.00316 -0.00373 2.09213 R3 2.59719 0.01297 0.00000 0.00139 0.00122 2.59841 R4 3.73294 0.05209 0.00000 0.18771 0.18786 3.92080 R5 3.66523 0.01858 0.00000 0.16027 0.16058 3.82580 R6 2.08749 -0.00343 0.00000 -0.00160 -0.00178 2.08572 R7 2.06162 0.00351 0.00000 0.00596 0.00596 2.06758 R8 3.40936 0.03812 0.00000 0.14186 0.14171 3.55106 R9 2.08847 0.00878 0.00000 -0.00292 -0.00280 2.08567 R10 2.06979 0.00091 0.00000 0.00100 0.00100 2.07079 R11 2.62267 0.01736 0.00000 -0.00916 -0.00910 2.61357 R12 2.07750 0.00020 0.00000 0.00249 0.00249 2.07999 R13 2.65982 -0.00010 0.00000 -0.00206 -0.00187 2.65795 R14 2.08675 0.00041 0.00000 -0.00074 -0.00074 2.08601 R15 2.56647 0.02061 0.00000 0.00427 0.00442 2.57089 R16 2.08688 0.00763 0.00000 -0.02057 -0.02057 2.06630 R17 2.06976 0.00108 0.00000 0.00498 0.00498 2.07474 A1 2.08391 -0.00093 0.00000 -0.00845 -0.00849 2.07541 A2 2.15498 -0.00675 0.00000 -0.02325 -0.02366 2.13132 A3 2.00408 0.00834 0.00000 0.02300 0.02303 2.02711 A4 1.16060 0.00293 0.00000 -0.01809 -0.01810 1.14250 A5 1.34595 0.01224 0.00000 0.00810 0.00761 1.35356 A6 2.06952 0.00548 0.00000 0.00911 0.00884 2.07836 A7 2.16946 -0.00429 0.00000 -0.02547 -0.02593 2.14353 A8 2.04286 -0.00117 0.00000 0.01889 0.01843 2.06129 A9 1.52860 0.01326 0.00000 0.00933 0.00942 1.53802 A10 1.99221 -0.00808 0.00000 0.00294 0.00296 1.99518 A11 1.53284 -0.00719 0.00000 -0.00158 -0.00146 1.53138 A12 1.53981 0.03185 0.00000 0.00650 0.00588 1.54569 A13 2.12777 -0.00750 0.00000 -0.02471 -0.02480 2.10297 A14 1.97286 0.00596 0.00000 0.02366 0.02380 1.99666 A15 2.11374 -0.00463 0.00000 -0.00165 -0.00165 2.11209 A16 1.46054 0.00891 0.00000 -0.00821 -0.00812 1.45242 A17 2.11062 -0.00237 0.00000 -0.00794 -0.00822 2.10241 A18 2.10905 0.00410 0.00000 0.01761 0.01776 2.12681 A19 2.05889 -0.00175 0.00000 -0.01202 -0.01219 2.04670 A20 2.03501 0.00003 0.00000 0.00837 0.00808 2.04309 A21 2.16875 0.00050 0.00000 -0.00592 -0.00573 2.16303 A22 2.07863 -0.00081 0.00000 -0.00351 -0.00376 2.07487 A23 2.15875 0.00681 0.00000 0.02624 0.02594 2.18469 A24 2.11718 -0.00338 0.00000 -0.01271 -0.01300 2.10419 A25 2.00719 -0.00341 0.00000 -0.01306 -0.01335 1.99384 A26 1.75413 0.03246 0.00000 -0.04113 -0.04058 1.71355 D1 1.46443 -0.00493 0.00000 0.03245 0.03190 1.49633 D2 -1.99388 -0.00087 0.00000 0.00324 0.00341 -1.99048 D3 -1.87519 0.00931 0.00000 -0.02377 -0.02369 -1.89888 D4 1.55672 0.00810 0.00000 0.01063 0.01097 1.56768 D5 -2.97794 -0.01262 0.00000 0.02765 0.02755 -2.95039 D6 0.22094 -0.01299 0.00000 -0.02722 -0.02691 0.19403 D7 -0.13996 -0.01012 0.00000 -0.00510 -0.00512 -0.14507 D8 3.05892 -0.01049 0.00000 -0.05998 -0.05957 2.99935 D9 -0.11734 -0.01222 0.00000 -0.02110 -0.02146 -0.13879 D10 -2.28578 0.00202 0.00000 0.00678 0.00645 -2.27933 D11 1.88157 0.00825 0.00000 0.00875 0.00839 1.88996 D12 0.89459 -0.00344 0.00000 -0.01015 -0.01096 0.88363 D13 -1.41877 0.00737 0.00000 -0.03302 -0.03325 -1.45202 D14 1.66969 0.00759 0.00000 0.01643 0.01718 1.68688 D15 -0.96314 0.00002 0.00000 0.03658 0.03693 -0.92621 D16 -0.42033 0.01432 0.00000 0.03413 0.03337 -0.38696 D17 1.38271 -0.00579 0.00000 0.01921 0.01871 1.40142 D18 -2.14547 -0.02310 0.00000 0.01253 0.01209 -2.13338 D19 1.38491 0.00497 0.00000 0.00423 0.00385 1.38876 D20 -1.65144 0.00533 0.00000 0.03175 0.03134 -1.62010 D21 -2.88129 0.01163 0.00000 0.01443 0.01425 -2.86704 D22 0.36555 0.01200 0.00000 0.04196 0.04174 0.40729 D23 -0.12280 -0.00626 0.00000 0.00203 0.00189 -0.12091 D24 3.12404 -0.00589 0.00000 0.02955 0.02938 -3.12976 D25 3.06194 0.00104 0.00000 -0.02883 -0.02907 3.03286 D26 -0.03624 0.00886 0.00000 0.00013 -0.00027 -0.03651 D27 0.02255 0.00144 0.00000 -0.00228 -0.00258 0.01997 D28 -3.07563 0.00926 0.00000 0.02668 0.02623 -3.04940 D29 -0.06358 -0.00808 0.00000 -0.07397 -0.07404 -0.13762 D30 3.06527 -0.00595 0.00000 -0.02662 -0.02640 3.03887 D31 3.12244 -0.00010 0.00000 -0.04460 -0.04502 3.07743 D32 -0.03189 0.00203 0.00000 0.00275 0.00262 -0.02927 D33 1.72700 -0.00172 0.00000 0.03014 0.03059 1.75759 D34 -1.40258 -0.00372 0.00000 -0.01448 -0.01438 -1.41696 Item Value Threshold Converged? Maximum Force 0.052086 0.000450 NO RMS Force 0.012190 0.000300 NO Maximum Displacement 0.130908 0.001800 NO RMS Displacement 0.037175 0.001200 NO Predicted change in Energy=-1.806621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633010 2.112733 -0.875878 2 1 0 -0.310930 2.222365 -1.895277 3 1 0 -1.462443 2.745672 -0.505587 4 6 0 -0.355056 0.985855 -0.138611 5 1 0 -0.858267 0.843006 0.833273 6 1 0 0.349830 0.218242 -0.471779 7 6 0 0.573265 3.546570 -0.565063 8 1 0 0.142333 3.525874 0.450810 9 1 0 0.315131 4.351618 -1.262252 10 6 0 1.753871 2.838808 -0.699398 11 1 0 2.401639 2.995294 -1.575419 12 6 0 2.096331 1.793099 0.176688 13 1 0 3.003776 1.212698 -0.064574 14 6 0 1.337191 1.413913 1.240060 15 1 0 0.453754 1.945152 1.604664 16 1 0 1.607099 0.529146 1.831444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074676 0.000000 3 H 1.107107 1.879114 0.000000 4 C 1.375019 2.148670 2.111382 0.000000 5 H 2.141061 3.105993 2.403687 1.103714 0.000000 6 H 2.172180 2.545478 3.110205 1.094118 1.884937 7 C 1.899366 2.074798 2.188397 2.756973 3.363612 8 H 2.087636 2.721894 2.024529 2.654527 2.888817 9 H 2.461882 2.307898 2.512245 3.611106 4.251875 10 C 2.501106 2.464454 3.223495 2.862778 3.627061 11 H 3.236875 2.838619 4.017211 3.701571 4.589240 12 C 2.942680 3.205030 3.746701 2.600069 3.172291 13 H 3.833339 3.918951 4.742533 3.367298 3.982233 14 C 2.974430 3.633213 3.557923 2.224336 2.304658 15 H 2.713342 3.593212 2.960709 2.147890 1.879141 16 H 3.854274 4.520429 4.449358 2.817757 2.678224 6 7 8 9 10 6 H 0.000000 7 C 3.337123 0.000000 8 H 3.440153 1.103688 0.000000 9 H 4.208426 1.095814 1.909527 0.000000 10 C 2.981696 1.383042 2.095733 2.162261 0.000000 11 H 3.624908 2.160481 3.080841 2.508228 1.100683 12 C 2.439457 2.438152 2.625979 3.433547 1.406525 13 H 2.863248 3.406587 3.715409 4.303030 2.146974 14 C 2.309741 2.896597 2.551663 3.992027 2.442426 15 H 2.702709 2.699358 1.981677 3.745597 2.792423 16 H 2.642390 3.989599 3.609996 5.084430 3.429467 11 12 13 14 15 11 H 0.000000 12 C 2.146710 0.000000 13 H 2.413062 1.103870 0.000000 14 C 3.400108 1.360455 2.126044 0.000000 15 H 3.874271 2.181810 3.134558 1.093440 0.000000 16 H 4.280174 2.138958 2.452108 1.097906 1.840301 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 1.354378 0.748663 -0.230090 2 1 0 1.762697 0.176875 -1.043271 3 1 0 2.007081 1.000486 0.627960 4 6 0 0.216731 1.508288 -0.369394 5 1 0 -0.058000 2.214984 0.432657 6 1 0 -0.436453 1.442823 -1.244700 7 6 0 1.042761 -0.961775 0.534689 8 1 0 0.752248 -0.374938 1.423144 9 1 0 1.991849 -1.509212 0.515893 10 6 0 -0.015971 -1.343260 -0.269277 11 1 0 0.113403 -2.133371 -1.024584 12 6 0 -1.236993 -0.645106 -0.269693 13 1 0 -1.990268 -0.951267 -1.016265 14 6 0 -1.502125 0.421636 0.531933 15 1 0 -0.857887 0.777324 1.340670 16 1 0 -2.437366 0.985621 0.419493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5467121 4.0467109 2.5867052 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 144.1782739236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999363 -0.008752 0.001723 0.034552 Ang= -4.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.139879639675 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021696376 -0.010601940 0.008970828 2 1 -0.008756220 -0.009782702 -0.026410684 3 1 -0.009783623 -0.004402546 -0.008780637 4 6 -0.004015141 -0.002409995 0.002143167 5 1 -0.008715548 -0.010009867 -0.008754228 6 1 -0.009109557 -0.007311595 -0.006147557 7 6 0.023795031 -0.002204356 0.017765071 8 1 0.000574439 0.021517736 0.006625549 9 1 -0.002475744 0.000657203 0.001294103 10 6 0.014960002 0.007359494 -0.002344746 11 1 -0.000351155 0.000981162 -0.000561810 12 6 0.014675310 0.009100470 0.000875479 13 1 0.000605575 0.000266787 0.000040726 14 6 0.001516986 -0.005750878 0.001976601 15 1 0.008669729 0.013054002 0.013292272 16 1 0.000106293 -0.000462975 0.000015865 ------------------------------------------------------------------- Cartesian Forces: Max 0.026410684 RMS 0.009818576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040070658 RMS 0.009089956 Search for a saddle point. Step number 7 out of a maximum of 87 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 --- -0.20260 0.00505 0.01002 0.01167 0.01299 Eigenvalues --- 0.01737 0.01845 0.02318 0.02625 0.03004 Eigenvalues --- 0.03402 0.04299 0.04744 0.05162 0.06413 Eigenvalues --- 0.08034 0.09296 0.10069 0.10546 0.11891 Eigenvalues --- 0.12336 0.12597 0.14841 0.15322 0.17409 Eigenvalues --- 0.18203 0.19114 0.28655 0.29242 0.31828 Eigenvalues --- 0.33898 0.34231 0.35280 0.35952 0.36261 Eigenvalues --- 0.36991 0.38260 0.39798 0.61921 0.75942 Eigenvalues --- 0.78658 1.06619 Eigenvectors required to have negative eigenvalues: D14 R13 D5 R4 R3 1 -0.26059 0.25426 -0.25403 0.24459 -0.23017 D33 D8 D29 D15 D3 1 -0.22524 0.21868 0.21754 -0.20836 0.19288 RFO step: Lambda0=2.542042179D-03 Lambda=-3.04382127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.03806339 RMS(Int)= 0.00107801 Iteration 2 RMS(Cart)= 0.00103275 RMS(Int)= 0.00050264 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00050263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 0.01019 0.00000 0.00140 0.00115 2.03200 R2 2.09213 -0.00237 0.00000 -0.00328 -0.00381 2.08832 R3 2.59841 0.00333 0.00000 0.00683 0.00674 2.60515 R4 3.92080 0.04007 0.00000 0.19153 0.19139 4.11219 R5 3.82580 0.01480 0.00000 0.12589 0.12649 3.95229 R6 2.08572 -0.00420 0.00000 -0.01958 -0.01970 2.06602 R7 2.06758 0.00113 0.00000 0.00762 0.00762 2.07521 R8 3.55106 0.02983 0.00000 0.16101 0.16081 3.71187 R9 2.08567 0.00662 0.00000 -0.00051 -0.00033 2.08534 R10 2.07079 0.00024 0.00000 0.00059 0.00059 2.07137 R11 2.61357 0.01010 0.00000 -0.00523 -0.00519 2.60838 R12 2.07999 0.00038 0.00000 0.00112 0.00112 2.08111 R13 2.65795 0.00270 0.00000 -0.01195 -0.01184 2.64610 R14 2.08601 0.00035 0.00000 -0.00219 -0.00219 2.08382 R15 2.57089 0.01187 0.00000 0.01271 0.01279 2.58367 R16 2.06630 0.01063 0.00000 0.00044 0.00047 2.06677 R17 2.07474 0.00041 0.00000 0.00405 0.00405 2.07879 A1 2.07541 -0.00150 0.00000 -0.01897 -0.01889 2.05653 A2 2.13132 -0.00253 0.00000 0.00932 0.00858 2.13990 A3 2.02711 0.00524 0.00000 0.00208 0.00248 2.02959 A4 1.14250 0.00434 0.00000 -0.01525 -0.01544 1.12706 A5 1.35356 0.00991 0.00000 0.01719 0.01673 1.37029 A6 2.07836 0.00399 0.00000 0.00974 0.00868 2.08704 A7 2.14353 -0.00171 0.00000 -0.00764 -0.00933 2.13420 A8 2.06129 -0.00228 0.00000 -0.00186 -0.00359 2.05770 A9 1.53802 0.00944 0.00000 -0.02568 -0.02492 1.51310 A10 1.99518 -0.00856 0.00000 -0.01361 -0.01363 1.98155 A11 1.53138 -0.00515 0.00000 -0.00964 -0.01004 1.52134 A12 1.54569 0.02344 0.00000 -0.00453 -0.00463 1.54107 A13 2.10297 -0.00589 0.00000 -0.03473 -0.03517 2.06780 A14 1.99666 0.00574 0.00000 0.04684 0.04688 2.04354 A15 2.11209 -0.00375 0.00000 -0.00085 -0.00093 2.11116 A16 1.45242 0.00732 0.00000 -0.00199 -0.00158 1.45085 A17 2.10241 -0.00115 0.00000 -0.00352 -0.00360 2.09880 A18 2.12681 0.00128 0.00000 -0.00635 -0.00641 2.12040 A19 2.04670 -0.00010 0.00000 0.00836 0.00843 2.05514 A20 2.04309 -0.00047 0.00000 0.01371 0.01347 2.05655 A21 2.16303 0.00034 0.00000 -0.01635 -0.01658 2.14645 A22 2.07487 -0.00021 0.00000 0.00024 0.00008 2.07495 A23 2.18469 0.00273 0.00000 0.02969 0.02856 2.21325 A24 2.10419 -0.00149 0.00000 -0.01517 -0.01573 2.08845 A25 1.99384 -0.00127 0.00000 -0.01658 -0.01711 1.97673 A26 1.71355 0.02460 0.00000 -0.05241 -0.05164 1.66191 D1 1.49633 -0.00520 0.00000 0.02069 0.01988 1.51621 D2 -1.99048 -0.00008 0.00000 -0.00473 -0.00524 -1.99572 D3 -1.89888 0.00828 0.00000 -0.02553 -0.02516 -1.92404 D4 1.56768 0.00489 0.00000 -0.00334 -0.00317 1.56452 D5 -2.95039 -0.01092 0.00000 0.05930 0.05962 -2.89077 D6 0.19403 -0.01056 0.00000 -0.04446 -0.04424 0.14980 D7 -0.14507 -0.00713 0.00000 0.03057 0.03087 -0.11421 D8 2.99935 -0.00677 0.00000 -0.07319 -0.07299 2.92636 D9 -0.13879 -0.00946 0.00000 -0.03244 -0.03258 -0.17138 D10 -2.27933 0.00187 0.00000 0.01482 0.01456 -2.26477 D11 1.88996 0.00679 0.00000 0.01489 0.01458 1.90453 D12 0.88363 -0.00165 0.00000 -0.00498 -0.00579 0.87783 D13 -1.45202 0.00614 0.00000 -0.03498 -0.03516 -1.48718 D14 1.68688 0.00580 0.00000 0.06387 0.06416 1.75104 D15 -0.92621 -0.00050 0.00000 0.04970 0.05035 -0.87586 D16 -0.38696 0.01050 0.00000 0.03354 0.03269 -0.35427 D17 1.40142 -0.00573 0.00000 -0.00918 -0.00910 1.39232 D18 -2.13338 -0.01665 0.00000 0.02117 0.02089 -2.11249 D19 1.38876 0.00464 0.00000 0.01159 0.01108 1.39983 D20 -1.62010 0.00435 0.00000 0.02469 0.02405 -1.59605 D21 -2.86704 0.00777 0.00000 0.00331 0.00284 -2.86420 D22 0.40729 0.00748 0.00000 0.01641 0.01581 0.42310 D23 -0.12091 -0.00372 0.00000 0.02553 0.02554 -0.09537 D24 -3.12976 -0.00402 0.00000 0.03863 0.03851 -3.09126 D25 3.03286 0.00165 0.00000 -0.01842 -0.01875 3.01412 D26 -0.03651 0.00730 0.00000 0.02076 0.02015 -0.01636 D27 0.01997 0.00144 0.00000 -0.00490 -0.00525 0.01472 D28 -3.04940 0.00710 0.00000 0.03428 0.03365 -3.01575 D29 -0.13762 -0.00534 0.00000 -0.09773 -0.09769 -0.23530 D30 3.03887 -0.00411 0.00000 -0.02098 -0.02058 3.01829 D31 3.07743 0.00042 0.00000 -0.05838 -0.05891 3.01852 D32 -0.02927 0.00165 0.00000 0.01836 0.01820 -0.01107 D33 1.75759 -0.00103 0.00000 0.07021 0.07094 1.82853 D34 -1.41696 -0.00220 0.00000 -0.00231 -0.00202 -1.41897 Item Value Threshold Converged? Maximum Force 0.040071 0.000450 NO RMS Force 0.009090 0.000300 NO Maximum Displacement 0.108475 0.001800 NO RMS Displacement 0.038002 0.001200 NO Predicted change in Energy=-1.307829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639712 2.081907 -0.884387 2 1 0 -0.331864 2.164963 -1.911312 3 1 0 -1.473347 2.721657 -0.542333 4 6 0 -0.366686 0.971409 -0.114482 5 1 0 -0.892963 0.829076 0.833177 6 1 0 0.297215 0.167499 -0.459307 7 6 0 0.605332 3.569421 -0.538548 8 1 0 0.147938 3.575788 0.465692 9 1 0 0.327560 4.360713 -1.244372 10 6 0 1.783429 2.865912 -0.688132 11 1 0 2.419095 3.029810 -1.572370 12 6 0 2.121028 1.813402 0.171502 13 1 0 3.013096 1.213682 -0.074507 14 6 0 1.330736 1.423461 1.216815 15 1 0 0.485043 1.973187 1.639610 16 1 0 1.588613 0.518158 1.786057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075287 0.000000 3 H 1.105092 1.867350 0.000000 4 C 1.378588 2.157401 2.114504 0.000000 5 H 2.140969 3.103489 2.410547 1.093291 0.000000 6 H 2.173358 2.548317 3.108940 1.098153 1.877424 7 C 1.970389 2.176079 2.244910 2.806121 3.411159 8 H 2.162125 2.805492 2.091463 2.717394 2.960228 9 H 2.501631 2.387670 2.534290 3.639507 4.275318 10 C 2.554367 2.542040 3.263228 2.922535 3.691362 11 H 3.275384 2.903553 4.038198 3.758062 4.647539 12 C 2.967942 3.237034 3.775450 2.641866 3.238959 13 H 3.840928 3.932880 4.756156 3.388690 4.028537 14 C 2.954872 3.619288 3.555671 2.204074 2.333519 15 H 2.765403 3.648720 3.025950 2.192222 1.964236 16 H 3.813400 4.480037 4.433104 2.764178 2.676354 6 7 8 9 10 6 H 0.000000 7 C 3.416765 0.000000 8 H 3.534733 1.103516 0.000000 9 H 4.266180 1.096124 1.890156 0.000000 10 C 3.089114 1.380294 2.123691 2.159488 0.000000 11 H 3.732842 2.156317 3.099991 2.500681 1.101277 12 C 2.536377 2.425924 2.661886 3.421991 1.400257 13 H 2.935741 3.400319 3.752398 4.299360 2.149065 14 C 2.335592 2.865773 2.568211 3.961219 2.431958 15 H 2.775110 2.703110 2.014957 3.747324 2.810897 16 H 2.613872 3.959903 3.628775 5.053611 3.416359 11 12 13 14 15 11 H 0.000000 12 C 2.146994 0.000000 13 H 2.427911 1.102710 0.000000 14 C 3.397711 1.367222 2.131163 0.000000 15 H 3.895359 2.203933 3.147395 1.093687 0.000000 16 H 4.275176 2.137267 2.444300 1.100050 1.832054 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 1.439245 0.608540 -0.245731 2 1 0 1.777422 0.030266 -1.086847 3 1 0 2.139325 0.750962 0.597379 4 6 0 0.397444 1.507199 -0.332720 5 1 0 0.243364 2.234086 0.469264 6 1 0 -0.236273 1.585757 -1.226124 7 6 0 0.891462 -1.114232 0.538119 8 1 0 0.713169 -0.519113 1.450146 9 1 0 1.779399 -1.755666 0.497896 10 6 0 -0.195350 -1.354067 -0.278295 11 1 0 -0.149071 -2.141743 -1.046563 12 6 0 -1.310687 -0.507460 -0.278873 13 1 0 -2.089932 -0.683061 -1.039077 14 6 0 -1.412077 0.590552 0.529450 15 1 0 -0.780174 0.832261 1.388767 16 1 0 -2.257455 1.283062 0.403454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253877 4.0442204 2.5524068 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 143.5980732590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998074 -0.007446 -0.000744 0.061586 Ang= -7.11 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) = 0.127168773417 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 -0.019580109 -0.015178998 0.013435711 2 1 -0.003521760 -0.006918608 -0.020971981 3 1 -0.006584818 -0.002096545 -0.006659255 4 6 0.000257753 0.001469695 -0.009182970 5 1 -0.008669456 -0.007990052 -0.001394622 6 1 -0.007821423 -0.003379909 -0.003520880 7 6 0.018175988 0.001704342 0.012465737 8 1 0.001328504 0.014695581 0.003574296 9 1 -0.001796808 0.000303668 0.000480304 10 6 0.007184436 0.010161638 -0.005126595 11 1 -0.000141559 0.000929372 -0.000219012 12 6 0.006718481 0.001236797 0.008494345 13 1 0.000969125 0.000425132 0.000151317 14 6 0.005787147 -0.007034743 0.000742092 15 1 0.007807472 0.011877652 0.008173275 16 1 -0.000112972 -0.000205021 -0.000441763 ------------------------------------------------------------------- Cartesian Forces: Max 0.020971981 RMS 0.008005698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029924859 RMS 0.006756342 Search for a saddle point. Step number 8 out of a maximum of 87 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 --- -0.19408 0.00704 0.00982 0.01132 0.01528 Eigenvalues --- 0.01830 0.02176 0.02368 0.02496 0.03193 Eigenvalues --- 0.03392 0.04132 0.04447 0.05099 0.06295 Eigenvalues --- 0.07978 0.09293 0.10083 0.10513 0.11912 Eigenvalues --- 0.12312 0.12560 0.14718 0.15295 0.17403 Eigenvalues --- 0.18280 0.19109 0.28577 0.29212 0.31879 Eigenvalues --- 0.33892 0.34216 0.35272 0.35957 0.36260 Eigenvalues --- 0.36986 0.38268 0.39767 0.61844 0.75920 Eigenvalues --- 0.78626 1.06368 Eigenvectors required to have negative eigenvalues: R4 R13 R5 D14 R3 1 -0.33963 -0.25063 -0.24645 0.23671 0.22922 D5 R8 D33 D15 D8 1 0.22645 -0.22376 0.19601 0.19078 -0.18664 RFO step: Lambda0=4.693157860D-03 Lambda=-1.87170158D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.04781268 RMS(Int)= 0.00280869 Iteration 2 RMS(Cart)= 0.00236984 RMS(Int)= 0.00138322 Iteration 3 RMS(Cart)= 0.00000739 RMS(Int)= 0.00138320 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00961 0.00000 0.02444 0.02426 2.05626 R2 2.08832 -0.00129 0.00000 0.00054 0.00026 2.08858 R3 2.60515 -0.00325 0.00000 0.01854 0.01810 2.62325 R4 4.11219 0.02992 0.00000 0.14363 0.14353 4.25572 R5 3.95229 0.01053 0.00000 0.13190 0.13230 4.08459 R6 2.06602 0.00217 0.00000 0.00705 0.00712 2.07314 R7 2.07521 -0.00115 0.00000 0.00375 0.00375 2.07895 R8 3.71187 0.02271 0.00000 0.16574 0.16544 3.87731 R9 2.08534 0.00429 0.00000 -0.00611 -0.00591 2.07944 R10 2.07137 0.00037 0.00000 0.00138 0.00138 2.07275 R11 2.60838 0.00545 0.00000 0.01593 0.01652 2.62490 R12 2.08111 0.00023 0.00000 -0.00048 -0.00048 2.08063 R13 2.64610 0.00914 0.00000 -0.01380 -0.01335 2.63275 R14 2.08382 0.00052 0.00000 -0.00125 -0.00125 2.08257 R15 2.58367 0.00358 0.00000 0.02346 0.02334 2.60701 R16 2.06677 0.00763 0.00000 -0.01782 -0.01827 2.04849 R17 2.07879 -0.00009 0.00000 0.00194 0.00194 2.08074 A1 2.05653 -0.00099 0.00000 0.01262 0.01275 2.06928 A2 2.13990 -0.00356 0.00000 -0.03076 -0.03217 2.10772 A3 2.02959 0.00592 0.00000 0.01286 0.01408 2.04367 A4 1.12706 0.00376 0.00000 -0.02937 -0.02871 1.09835 A5 1.37029 0.00700 0.00000 0.00846 0.00818 1.37847 A6 2.08704 0.00285 0.00000 0.00301 0.00145 2.08849 A7 2.13420 -0.00146 0.00000 -0.04575 -0.05046 2.08374 A8 2.05770 -0.00133 0.00000 0.02849 0.02264 2.08034 A9 1.51310 0.00692 0.00000 -0.02763 -0.02633 1.48677 A10 1.98155 -0.00669 0.00000 0.02879 0.02858 2.01013 A11 1.52134 -0.00368 0.00000 -0.01633 -0.01627 1.50507 A12 1.54107 0.01654 0.00000 0.02092 0.02014 1.56120 A13 2.06780 -0.00356 0.00000 -0.01350 -0.01340 2.05440 A14 2.04354 0.00280 0.00000 0.01895 0.01799 2.06154 A15 2.11116 -0.00168 0.00000 -0.01936 -0.01917 2.09198 A16 1.45085 0.00635 0.00000 -0.02456 -0.02429 1.42655 A17 2.09880 -0.00134 0.00000 -0.00646 -0.00639 2.09242 A18 2.12040 0.00203 0.00000 -0.00917 -0.00996 2.11044 A19 2.05514 -0.00064 0.00000 0.01169 0.01195 2.06709 A20 2.05655 -0.00133 0.00000 0.01532 0.01548 2.07203 A21 2.14645 0.00181 0.00000 -0.02276 -0.02462 2.12183 A22 2.07495 -0.00085 0.00000 0.00198 0.00227 2.07722 A23 2.21325 -0.00100 0.00000 0.00886 0.00391 2.21717 A24 2.08845 0.00038 0.00000 -0.01373 -0.01451 2.07394 A25 1.97673 0.00056 0.00000 -0.00621 -0.00699 1.96974 A26 1.66191 0.01811 0.00000 -0.10156 -0.10045 1.56146 D1 1.51621 -0.00494 0.00000 0.02454 0.02510 1.54131 D2 -1.99572 0.00057 0.00000 0.01122 0.01228 -1.98344 D3 -1.92404 0.00748 0.00000 -0.02758 -0.02730 -1.95134 D4 1.56452 0.00424 0.00000 -0.00577 -0.00510 1.55942 D5 -2.89077 -0.00944 0.00000 0.05187 0.05089 -2.83988 D6 0.14980 -0.00874 0.00000 -0.11544 -0.11341 0.03639 D7 -0.11421 -0.00534 0.00000 0.03889 0.03817 -0.07603 D8 2.92636 -0.00464 0.00000 -0.12843 -0.12612 2.80023 D9 -0.17138 -0.00628 0.00000 -0.00257 -0.00314 -0.17452 D10 -2.26477 0.00071 0.00000 0.01455 0.01431 -2.25047 D11 1.90453 0.00341 0.00000 0.03450 0.03420 1.93874 D12 0.87783 -0.00055 0.00000 -0.02111 -0.02187 0.85596 D13 -1.48718 0.00334 0.00000 -0.02802 -0.02882 -1.51601 D14 1.75104 0.00269 0.00000 0.13623 0.13936 1.89039 D15 -0.87586 -0.00339 0.00000 0.02610 0.03058 -0.84528 D16 -0.35427 0.00683 0.00000 0.01685 0.01697 -0.33730 D17 1.39232 -0.00392 0.00000 0.00711 0.00678 1.39911 D18 -2.11249 -0.01126 0.00000 -0.03684 -0.03705 -2.14954 D19 1.39983 0.00350 0.00000 0.01294 0.01219 1.41202 D20 -1.59605 0.00318 0.00000 0.04432 0.04329 -1.55276 D21 -2.86420 0.00560 0.00000 0.06147 0.06124 -2.80296 D22 0.42310 0.00528 0.00000 0.09284 0.09234 0.51544 D23 -0.09537 -0.00231 0.00000 0.01793 0.01793 -0.07744 D24 -3.09126 -0.00264 0.00000 0.04931 0.04903 -3.04222 D25 3.01412 0.00127 0.00000 -0.04723 -0.04761 2.96651 D26 -0.01636 0.00526 0.00000 0.01026 0.00954 -0.00682 D27 0.01472 0.00102 0.00000 -0.01520 -0.01551 -0.00078 D28 -3.01575 0.00501 0.00000 0.04229 0.04164 -2.97411 D29 -0.23530 -0.00409 0.00000 -0.18334 -0.18281 -0.41811 D30 3.01829 -0.00345 0.00000 -0.05251 -0.05218 2.96611 D31 3.01852 -0.00004 0.00000 -0.12606 -0.12629 2.89223 D32 -0.01107 0.00060 0.00000 0.00477 0.00434 -0.00673 D33 1.82853 -0.00161 0.00000 0.15223 0.15262 1.98116 D34 -1.41897 -0.00222 0.00000 0.02802 0.02808 -1.39089 Item Value Threshold Converged? Maximum Force 0.029925 0.000450 NO RMS Force 0.006756 0.000300 NO Maximum Displacement 0.138905 0.001800 NO RMS Displacement 0.047916 0.001200 NO Predicted change in Energy=-8.781193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655811 2.060591 -0.877265 2 1 0 -0.352333 2.092518 -1.921724 3 1 0 -1.492445 2.704482 -0.550179 4 6 0 -0.356626 0.961249 -0.084211 5 1 0 -0.896909 0.808585 0.858299 6 1 0 0.223710 0.129690 -0.510848 7 6 0 0.615898 3.572486 -0.527501 8 1 0 0.168426 3.632042 0.476033 9 1 0 0.331135 4.338431 -1.259159 10 6 0 1.820951 2.896038 -0.667832 11 1 0 2.452374 3.077605 -1.551341 12 6 0 2.151589 1.839580 0.178076 13 1 0 3.031340 1.221953 -0.064998 14 6 0 1.304984 1.430387 1.187551 15 1 0 0.540375 2.021713 1.678263 16 1 0 1.527855 0.492696 1.719938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088124 0.000000 3 H 1.105231 1.885601 0.000000 4 C 1.388164 2.157833 2.132152 0.000000 5 H 2.153563 3.110238 2.435754 1.097059 0.000000 6 H 2.153183 2.484973 3.094557 1.100135 1.895059 7 C 2.006341 2.252029 2.280143 2.821501 3.442118 8 H 2.231645 2.896647 2.161474 2.778973 3.041871 9 H 2.511664 2.439313 2.549095 3.641274 4.295525 10 C 2.622247 2.634588 3.321013 2.970836 3.751440 11 H 3.339088 2.995657 4.086948 3.810763 4.708770 12 C 3.007339 3.277616 3.815415 2.670469 3.289224 13 H 3.867580 3.956585 4.785178 3.398037 4.056414 14 C 2.916391 3.585067 3.531094 2.144392 2.311574 15 H 2.821895 3.709697 3.092649 2.243995 2.051781 16 H 3.737935 4.399573 4.378086 2.650616 2.592622 6 7 8 9 10 6 H 0.000000 7 C 3.465102 0.000000 8 H 3.639156 1.100390 0.000000 9 H 4.276097 1.096853 1.880519 0.000000 10 C 3.198203 1.389039 2.140320 2.156321 0.000000 11 H 3.839240 2.160047 3.103879 2.484896 1.101022 12 C 2.667406 2.420568 2.689728 3.409393 1.393193 13 H 3.045424 3.401952 3.781207 4.292968 2.151979 14 C 2.396982 2.829281 2.577849 3.923199 2.420083 15 H 2.910710 2.697404 2.043737 3.746920 2.812202 16 H 2.609401 3.920173 3.640171 5.009675 3.400501 11 12 13 14 15 11 H 0.000000 12 C 2.148037 0.000000 13 H 2.447011 1.102048 0.000000 14 C 3.395786 1.379572 2.143042 0.000000 15 H 3.898844 2.209014 3.143800 1.084016 0.000000 16 H 4.270569 2.140205 2.445052 1.101078 1.820645 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 1.575069 0.131339 -0.249332 2 1 0 1.709232 -0.481208 -1.138602 3 1 0 2.291070 0.016028 0.584683 4 6 0 0.856219 1.317526 -0.306034 5 1 0 0.962853 2.055947 0.498268 6 1 0 0.389542 1.621169 -1.254881 7 6 0 0.466394 -1.350065 0.526353 8 1 0 0.490951 -0.787124 1.471526 9 1 0 1.106685 -2.236828 0.444111 10 6 0 -0.662622 -1.235513 -0.274666 11 1 0 -0.871821 -1.998594 -1.040297 12 6 0 -1.425440 -0.069710 -0.274154 13 1 0 -2.210263 0.049926 -1.038516 14 6 0 -1.097303 1.007830 0.522372 15 1 0 -0.517339 0.990259 1.438027 16 1 0 -1.624811 1.961987 0.368448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4054773 4.0079797 2.5278573 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 143.1753386784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986105 -0.004516 -0.001441 0.166055 Ang= -19.12 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) = 0.118690195599 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.003987422 -0.000900289 0.010551341 2 1 -0.005509594 -0.004601067 -0.010327044 3 1 -0.003770336 -0.002761804 -0.006710700 4 6 0.005045531 0.002205040 -0.004560785 5 1 -0.006235614 -0.007065846 -0.003510017 6 1 -0.005169362 -0.002108156 0.001914471 7 6 0.009208384 -0.004901403 0.005109744 8 1 0.000500540 0.010485710 0.003012795 9 1 -0.001727362 0.000658264 0.000694074 10 6 0.002621840 0.005008407 -0.003337900 11 1 0.000332260 0.001148117 0.000242691 12 6 0.000273772 0.001792773 0.004627924 13 1 0.000990668 0.001020899 0.000696183 14 6 0.005030585 -0.014204083 -0.006285881 15 1 0.001969931 0.014508519 0.008037076 16 1 0.000426176 -0.000285079 -0.000153971 ------------------------------------------------------------------- Cartesian Forces: Max 0.014508519 RMS 0.005431222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011889450 RMS 0.003201557 Search for a saddle point. Step number 9 out of a maximum of 87 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 --- -0.19033 0.00795 0.01011 0.01131 0.01470 Eigenvalues --- 0.01951 0.02067 0.02345 0.02422 0.02960 Eigenvalues --- 0.03455 0.03773 0.04448 0.05030 0.06354 Eigenvalues --- 0.08097 0.09189 0.09952 0.10406 0.11888 Eigenvalues --- 0.12241 0.12471 0.14520 0.15284 0.17274 Eigenvalues --- 0.18275 0.19062 0.28446 0.29121 0.31860 Eigenvalues --- 0.33900 0.34232 0.35264 0.35956 0.36251 Eigenvalues --- 0.36986 0.38245 0.39708 0.61789 0.75859 Eigenvalues --- 0.78511 1.06203 Eigenvectors required to have negative eigenvalues: R4 R5 R13 D14 R8 1 0.34894 0.25731 0.24788 -0.23497 0.23299 D5 R3 D15 D33 R15 1 -0.22735 -0.22658 -0.20344 -0.19470 -0.18681 RFO step: Lambda0=6.627010122D-04 Lambda=-1.21950770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.04351073 RMS(Int)= 0.00211295 Iteration 2 RMS(Cart)= 0.00230372 RMS(Int)= 0.00100455 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00100454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05626 0.00420 0.00000 0.01617 0.01653 2.07279 R2 2.08858 -0.00173 0.00000 -0.00964 -0.01024 2.07834 R3 2.62325 0.00023 0.00000 0.00873 0.00924 2.63249 R4 4.25572 0.01189 0.00000 0.12258 0.12282 4.37854 R5 4.08459 0.00516 0.00000 0.10547 0.10505 4.18964 R6 2.07314 -0.00044 0.00000 -0.00949 -0.00871 2.06443 R7 2.07895 -0.00188 0.00000 -0.00234 -0.00234 2.07661 R8 3.87731 0.01073 0.00000 0.18937 0.18956 4.06686 R9 2.07944 0.00267 0.00000 0.00839 0.00893 2.08837 R10 2.07275 0.00045 0.00000 0.00341 0.00341 2.07616 R11 2.62490 0.00126 0.00000 0.00677 0.00695 2.63185 R12 2.08063 0.00019 0.00000 0.00020 0.00020 2.08084 R13 2.63275 0.00401 0.00000 -0.00529 -0.00580 2.62696 R14 2.08257 0.00007 0.00000 -0.00033 -0.00033 2.08224 R15 2.60701 0.00048 0.00000 0.00486 0.00416 2.61118 R16 2.04849 0.01117 0.00000 0.02666 0.02621 2.07470 R17 2.08074 0.00025 0.00000 -0.00426 -0.00426 2.07648 A1 2.06928 -0.00281 0.00000 -0.02941 -0.03004 2.03924 A2 2.10772 -0.00100 0.00000 -0.00551 -0.00634 2.10138 A3 2.04367 0.00360 0.00000 0.01109 0.01025 2.05392 A4 1.09835 0.00024 0.00000 -0.04316 -0.04322 1.05514 A5 1.37847 0.00224 0.00000 -0.00326 -0.00389 1.37458 A6 2.08849 0.00064 0.00000 0.01947 0.01874 2.10722 A7 2.08374 0.00274 0.00000 0.01534 0.01234 2.09608 A8 2.08034 -0.00376 0.00000 -0.06236 -0.06431 2.01603 A9 1.48677 0.00054 0.00000 -0.07060 -0.07004 1.41673 A10 2.01013 -0.00199 0.00000 0.02074 0.01961 2.02974 A11 1.50507 -0.00077 0.00000 -0.01506 -0.01454 1.49053 A12 1.56120 0.00542 0.00000 0.00936 0.00937 1.57058 A13 2.05440 -0.00371 0.00000 -0.04423 -0.04386 2.01054 A14 2.06154 0.00317 0.00000 0.03727 0.03633 2.09786 A15 2.09198 -0.00070 0.00000 0.00014 0.00035 2.09233 A16 1.42655 0.00097 0.00000 -0.03227 -0.03139 1.39516 A17 2.09242 -0.00074 0.00000 -0.00701 -0.00626 2.08615 A18 2.11044 0.00119 0.00000 -0.00326 -0.00433 2.10611 A19 2.06709 -0.00048 0.00000 0.00869 0.00902 2.07611 A20 2.07203 -0.00139 0.00000 -0.00386 -0.00272 2.06931 A21 2.12183 0.00195 0.00000 -0.00773 -0.00973 2.11209 A22 2.07722 -0.00078 0.00000 0.01255 0.01332 2.09054 A23 2.21717 -0.00492 0.00000 -0.05977 -0.06145 2.15572 A24 2.07394 0.00184 0.00000 0.01844 0.01773 2.09167 A25 1.96974 0.00257 0.00000 0.02499 0.02432 1.99406 A26 1.56146 0.00486 0.00000 -0.05742 -0.06063 1.50083 D1 1.54131 -0.00068 0.00000 0.04342 0.04236 1.58367 D2 -1.98344 -0.00052 0.00000 -0.02428 -0.02435 -2.00779 D3 -1.95134 0.00072 0.00000 -0.06192 -0.06129 -2.01263 D4 1.55942 0.00150 0.00000 0.00653 0.00688 1.56630 D5 -2.83988 -0.00068 0.00000 0.09762 0.09816 -2.74172 D6 0.03639 -0.00291 0.00000 -0.02883 -0.02957 0.00682 D7 -0.07603 -0.00185 0.00000 0.02237 0.02238 -0.05365 D8 2.80023 -0.00408 0.00000 -0.10408 -0.10535 2.69488 D9 -0.17452 -0.00404 0.00000 -0.02970 -0.02989 -0.20441 D10 -2.25047 0.00086 0.00000 0.02355 0.02341 -2.22705 D11 1.93874 0.00197 0.00000 0.02344 0.02318 1.96192 D12 0.85596 0.00022 0.00000 -0.00965 -0.01019 0.84577 D13 -1.51601 -0.00044 0.00000 -0.03249 -0.03219 -1.54819 D14 1.89039 0.00080 0.00000 0.08190 0.07897 1.96936 D15 -0.84528 -0.00082 0.00000 -0.01090 -0.00919 -0.85447 D16 -0.33730 0.00324 0.00000 0.02166 0.02141 -0.31589 D17 1.39911 -0.00104 0.00000 -0.00964 -0.01017 1.38894 D18 -2.14954 -0.00438 0.00000 -0.02718 -0.02855 -2.17809 D19 1.41202 0.00195 0.00000 0.02820 0.02893 1.44095 D20 -1.55276 0.00217 0.00000 0.03780 0.03812 -1.51464 D21 -2.80296 0.00378 0.00000 0.06847 0.06955 -2.73341 D22 0.51544 0.00400 0.00000 0.07808 0.07874 0.59418 D23 -0.07744 -0.00033 0.00000 0.04019 0.04033 -0.03711 D24 -3.04222 -0.00011 0.00000 0.04980 0.04952 -2.99270 D25 2.96651 0.00066 0.00000 -0.00106 0.00009 2.96659 D26 -0.00682 0.00225 0.00000 -0.00887 -0.00725 -0.01408 D27 -0.00078 0.00091 0.00000 0.00994 0.01073 0.00994 D28 -2.97411 0.00250 0.00000 0.00213 0.00339 -2.97073 D29 -0.41811 -0.00348 0.00000 -0.09037 -0.08895 -0.50707 D30 2.96611 -0.00124 0.00000 -0.00719 -0.00736 2.95875 D31 2.89223 -0.00184 0.00000 -0.09666 -0.09484 2.79738 D32 -0.00673 0.00041 0.00000 -0.01348 -0.01325 -0.01998 D33 1.98116 0.00078 0.00000 0.09796 0.09672 2.07787 D34 -1.39089 -0.00136 0.00000 0.01902 0.01926 -1.37164 Item Value Threshold Converged? Maximum Force 0.011889 0.000450 NO RMS Force 0.003202 0.000300 NO Maximum Displacement 0.137773 0.001800 NO RMS Displacement 0.043460 0.001200 NO Predicted change in Energy=-6.030201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648125 2.053435 -0.875345 2 1 0 -0.364068 2.037907 -1.934683 3 1 0 -1.496503 2.696065 -0.598095 4 6 0 -0.365418 0.964621 -0.053666 5 1 0 -0.938261 0.791251 0.860248 6 1 0 0.150804 0.084966 -0.462680 7 6 0 0.625755 3.572682 -0.508742 8 1 0 0.165332 3.680742 0.490064 9 1 0 0.319498 4.324753 -1.248771 10 6 0 1.846125 2.916699 -0.650312 11 1 0 2.480056 3.132507 -1.524409 12 6 0 2.173150 1.842655 0.169405 13 1 0 3.065204 1.244521 -0.076768 14 6 0 1.306408 1.408909 1.154253 15 1 0 0.594381 2.067795 1.668295 16 1 0 1.500176 0.460536 1.674307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096871 0.000000 3 H 1.099812 1.871376 0.000000 4 C 1.393053 2.165680 2.138610 0.000000 5 H 2.165542 3.113758 2.463070 1.092449 0.000000 6 H 2.164128 2.499173 3.090274 1.098895 1.853386 7 C 2.016253 2.317021 2.297916 2.826924 3.472267 8 H 2.274682 2.976334 2.217065 2.820399 3.115142 9 H 2.496923 2.483425 2.524652 3.631512 4.302971 10 C 2.648990 2.703116 3.350309 3.009571 3.814725 11 H 3.372121 3.074982 4.106283 3.867757 4.780477 12 C 3.015879 3.301936 3.844960 2.695373 3.356128 13 H 3.883411 3.980102 4.815385 3.442099 4.136566 14 C 2.890482 3.567584 3.547366 2.109850 2.346589 15 H 2.830924 3.728400 3.146910 2.259062 2.152091 16 H 3.695030 4.357558 4.375098 2.592380 2.591918 6 7 8 9 10 6 H 0.000000 7 C 3.520207 0.000000 8 H 3.719884 1.105115 0.000000 9 H 4.315344 1.098657 1.860663 0.000000 10 C 3.305757 1.392716 2.170088 2.161333 0.000000 11 H 3.979974 2.159576 3.117148 2.483030 1.101130 12 C 2.752978 2.418121 2.740933 3.407060 1.390126 13 H 3.160257 3.399684 3.829586 4.289560 2.147391 14 C 2.388037 2.812607 2.627627 3.905210 2.412712 15 H 2.944389 2.646727 2.043015 3.698473 2.768292 16 H 2.555107 3.900739 3.681571 4.987039 3.399451 11 12 13 14 15 11 H 0.000000 12 C 2.151027 0.000000 13 H 2.450012 1.101874 0.000000 14 C 3.394624 1.381776 2.153090 0.000000 15 H 3.857816 2.188578 3.134963 1.097885 0.000000 16 H 4.281516 2.151250 2.475925 1.098823 1.844934 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 1.540553 -0.338018 -0.265890 2 1 0 1.509171 -0.918176 -1.196243 3 1 0 2.215468 -0.700857 0.523049 4 6 0 1.218265 1.017237 -0.269033 5 1 0 1.585427 1.680264 0.517754 6 1 0 0.923981 1.511502 -1.205339 7 6 0 0.035221 -1.426744 0.517646 8 1 0 0.238971 -0.953316 1.495210 9 1 0 0.404222 -2.456015 0.410473 10 6 0 -1.028047 -0.985659 -0.266295 11 1 0 -1.468612 -1.663262 -1.014122 12 6 0 -1.394548 0.355259 -0.274526 13 1 0 -2.124324 0.697344 -1.025879 14 6 0 -0.726845 1.280625 0.504688 15 1 0 -0.239494 1.032508 1.456675 16 1 0 -0.912399 2.353809 0.358885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4247715 3.9716907 2.5061588 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 142.9087375614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988389 -0.004841 -0.001626 0.151861 Ang= -17.48 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) = 0.113088917779 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 0.005093708 0.008196534 0.004145652 2 1 -0.003689016 -0.003670897 -0.003268033 3 1 -0.005268753 -0.000922394 -0.003636379 4 6 0.013501905 -0.001980252 0.000682789 5 1 -0.007276756 -0.002227392 0.001117416 6 1 -0.002154561 -0.001113775 -0.001655014 7 6 -0.006257820 -0.008038910 0.002205161 8 1 0.003824866 0.005784908 0.000296681 9 1 0.000469554 0.000732459 0.000108281 10 6 0.002572298 -0.000447909 -0.000386588 11 1 0.000499835 0.000865189 0.000598345 12 6 0.004927786 0.005730930 -0.004367913 13 1 0.000400120 0.000142581 0.001018418 14 6 -0.013379345 -0.008915651 -0.002732039 15 1 0.006062891 0.005912234 0.005542540 16 1 0.000673287 -0.000047657 0.000330684 ------------------------------------------------------------------- Cartesian Forces: Max 0.013501905 RMS 0.004691943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007394041 RMS 0.002133489 Search for a saddle point. Step number 10 out of a maximum of 87 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 --- -0.19813 0.00817 0.01069 0.01192 0.01569 Eigenvalues --- 0.02005 0.02233 0.02338 0.02631 0.03125 Eigenvalues --- 0.03488 0.03651 0.04426 0.05110 0.06268 Eigenvalues --- 0.08051 0.09088 0.09824 0.10289 0.11879 Eigenvalues --- 0.12242 0.12436 0.14345 0.15131 0.17106 Eigenvalues --- 0.18238 0.18999 0.28341 0.29133 0.31842 Eigenvalues --- 0.33892 0.34283 0.35275 0.35957 0.36251 Eigenvalues --- 0.37019 0.38220 0.39673 0.61986 0.75812 Eigenvalues --- 0.78420 1.06184 Eigenvectors required to have negative eigenvalues: R4 D5 D14 R13 D33 1 -0.30072 0.25535 0.25191 -0.24464 0.22489 R3 R5 D8 D15 D3 1 0.22439 -0.21343 -0.20787 0.20320 -0.20068 RFO step: Lambda0=5.433969884D-04 Lambda=-5.02044885D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.04282107 RMS(Int)= 0.00252009 Iteration 2 RMS(Cart)= 0.00259583 RMS(Int)= 0.00083157 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00083153 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07279 0.00128 0.00000 0.02375 0.02417 2.09696 R2 2.07834 0.00226 0.00000 -0.00434 -0.00453 2.07381 R3 2.63249 0.00370 0.00000 -0.01500 -0.01466 2.61783 R4 4.37854 -0.00007 0.00000 0.12429 0.12445 4.50298 R5 4.18964 0.00161 0.00000 0.11275 0.11268 4.30232 R6 2.06443 0.00536 0.00000 0.03926 0.03987 2.10430 R7 2.07661 0.00050 0.00000 -0.00679 -0.00679 2.06983 R8 4.06686 0.00089 0.00000 0.15854 0.15832 4.22518 R9 2.08837 -0.00165 0.00000 -0.00467 -0.00452 2.08384 R10 2.07616 0.00030 0.00000 0.00183 0.00183 2.07799 R11 2.63185 0.00137 0.00000 -0.01452 -0.01425 2.61760 R12 2.08084 -0.00002 0.00000 0.00175 0.00175 2.08258 R13 2.62696 -0.00125 0.00000 0.01765 0.01731 2.64427 R14 2.08224 0.00002 0.00000 0.00117 0.00117 2.08341 R15 2.61118 0.00739 0.00000 0.00065 0.00002 2.61120 R16 2.07470 0.00060 0.00000 -0.01068 -0.01098 2.06372 R17 2.07648 0.00032 0.00000 -0.00482 -0.00482 2.07165 A1 2.03924 -0.00157 0.00000 -0.04780 -0.04764 1.99160 A2 2.10138 -0.00238 0.00000 -0.03187 -0.03207 2.06931 A3 2.05392 0.00272 0.00000 0.08526 0.08550 2.13943 A4 1.05514 -0.00275 0.00000 0.00513 0.00562 1.06076 A5 1.37458 -0.00174 0.00000 0.01477 0.01488 1.38945 A6 2.10722 -0.00353 0.00000 -0.02661 -0.02541 2.08182 A7 2.09608 0.00049 0.00000 -0.00399 -0.00475 2.09133 A8 2.01603 0.00147 0.00000 0.01967 0.01887 2.03490 A9 1.41673 -0.00131 0.00000 0.00337 0.00229 1.41902 A10 2.02974 0.00261 0.00000 0.00116 0.00052 2.03027 A11 1.49053 0.00065 0.00000 0.01434 0.01478 1.50531 A12 1.57058 -0.00163 0.00000 0.01531 0.01585 1.58643 A13 2.01054 -0.00134 0.00000 -0.01566 -0.01576 1.99478 A14 2.09786 0.00121 0.00000 0.01445 0.01376 2.11162 A15 2.09233 -0.00064 0.00000 -0.01406 -0.01405 2.07828 A16 1.39516 -0.00169 0.00000 -0.01202 -0.01134 1.38382 A17 2.08615 0.00020 0.00000 -0.00725 -0.00649 2.07966 A18 2.10611 -0.00061 0.00000 0.01601 0.01471 2.12082 A19 2.07611 0.00025 0.00000 -0.00771 -0.00719 2.06892 A20 2.06931 -0.00005 0.00000 -0.00866 -0.00754 2.06177 A21 2.11209 0.00076 0.00000 0.00499 0.00276 2.11485 A22 2.09054 -0.00081 0.00000 0.00480 0.00579 2.09633 A23 2.15572 -0.00278 0.00000 -0.08423 -0.08703 2.06869 A24 2.09167 0.00059 0.00000 0.01846 0.01702 2.10869 A25 1.99406 0.00102 0.00000 0.03462 0.03254 2.02660 A26 1.50083 -0.00631 0.00000 -0.10322 -0.10519 1.39564 D1 1.58367 0.00213 0.00000 -0.01713 -0.01715 1.56651 D2 -2.00779 -0.00010 0.00000 0.01809 0.01822 -1.98956 D3 -2.01263 -0.00302 0.00000 0.01364 0.01349 -1.99915 D4 1.56630 0.00046 0.00000 0.00919 0.00933 1.57563 D5 -2.74172 0.00440 0.00000 -0.01496 -0.01553 -2.75725 D6 0.00682 0.00010 0.00000 -0.04284 -0.04280 -0.03598 D7 -0.05365 0.00106 0.00000 -0.01300 -0.01341 -0.06706 D8 2.69488 -0.00324 0.00000 -0.04087 -0.04068 2.65421 D9 -0.20441 -0.00123 0.00000 -0.03887 -0.03899 -0.24340 D10 -2.22705 -0.00045 0.00000 -0.02874 -0.02890 -2.25596 D11 1.96192 0.00008 0.00000 -0.01252 -0.01306 1.94886 D12 0.84577 -0.00077 0.00000 0.01628 0.01621 0.86199 D13 -1.54819 -0.00172 0.00000 -0.00155 -0.00152 -1.54972 D14 1.96936 0.00253 0.00000 0.02960 0.02954 1.99891 D15 -0.85447 0.00218 0.00000 -0.01406 -0.01220 -0.86667 D16 -0.31589 -0.00004 0.00000 0.02362 0.02342 -0.29247 D17 1.38894 0.00143 0.00000 0.03323 0.03310 1.42204 D18 -2.17809 -0.00065 0.00000 -0.00787 -0.00825 -2.18635 D19 1.44095 -0.00017 0.00000 0.05868 0.05919 1.50014 D20 -1.51464 0.00074 0.00000 0.05301 0.05349 -1.46115 D21 -2.73341 0.00230 0.00000 0.07547 0.07594 -2.65747 D22 0.59418 0.00322 0.00000 0.06981 0.07024 0.66442 D23 -0.03711 -0.00001 0.00000 0.03252 0.03270 -0.00441 D24 -2.99270 0.00090 0.00000 0.02686 0.02700 -2.96570 D25 2.96659 -0.00127 0.00000 -0.00063 -0.00024 2.96635 D26 -0.01408 -0.00051 0.00000 -0.00909 -0.00810 -0.02217 D27 0.00994 -0.00036 0.00000 -0.00629 -0.00597 0.00398 D28 -2.97073 0.00041 0.00000 -0.01475 -0.01382 -2.98454 D29 -0.50707 -0.00448 0.00000 -0.11385 -0.11302 -0.62009 D30 2.95875 -0.00029 0.00000 -0.00307 -0.00415 2.95461 D31 2.79738 -0.00378 0.00000 -0.12118 -0.11981 2.67757 D32 -0.01998 0.00041 0.00000 -0.01041 -0.01094 -0.03092 D33 2.07787 0.00274 0.00000 0.09798 0.09571 2.17358 D34 -1.37164 -0.00126 0.00000 -0.00843 -0.00943 -1.38106 Item Value Threshold Converged? Maximum Force 0.007394 0.000450 NO RMS Force 0.002133 0.000300 NO Maximum Displacement 0.169494 0.001800 NO RMS Displacement 0.043402 0.001200 NO Predicted change in Energy=-2.559055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685606 2.020988 -0.857972 2 1 0 -0.408902 1.986936 -1.932042 3 1 0 -1.521855 2.694613 -0.631617 4 6 0 -0.360848 0.939330 -0.055729 5 1 0 -0.924477 0.774322 0.890359 6 1 0 0.127549 0.062718 -0.494717 7 6 0 0.633799 3.591766 -0.512396 8 1 0 0.165977 3.749601 0.473619 9 1 0 0.353832 4.337455 -1.270515 10 6 0 1.848999 2.937174 -0.628613 11 1 0 2.507286 3.174261 -1.480065 12 6 0 2.168456 1.839280 0.177975 13 1 0 3.071058 1.256938 -0.070385 14 6 0 1.291253 1.380833 1.142172 15 1 0 0.684073 2.109397 1.683610 16 1 0 1.463920 0.424434 1.649419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109662 0.000000 3 H 1.097415 1.852181 0.000000 4 C 1.385296 2.149497 2.181881 0.000000 5 H 2.160531 3.114834 2.522060 1.113547 0.000000 6 H 2.151279 2.460955 3.109043 1.095304 1.879248 7 C 2.080288 2.382876 2.337935 2.869370 3.511970 8 H 2.342314 3.037215 2.276692 2.907813 3.196099 9 H 2.572284 2.558187 2.573970 3.678821 4.358826 10 C 2.704853 2.774887 3.379571 3.033644 3.831106 11 H 3.451318 3.180908 4.145347 3.905104 4.812028 12 C 3.041690 3.334179 3.873684 2.694792 3.347814 13 H 3.913642 4.013575 4.845280 3.446602 4.137662 14 C 2.884154 3.564923 3.575741 2.087900 2.311000 15 H 2.888508 3.779223 3.250981 2.342268 2.235868 16 H 3.668305 4.333098 4.389954 2.549985 2.530422 6 7 8 9 10 6 H 0.000000 7 C 3.565219 0.000000 8 H 3.812121 1.102721 0.000000 9 H 4.350453 1.099626 1.850098 0.000000 10 C 3.353180 1.385175 2.169681 2.146706 0.000000 11 H 4.039277 2.149569 3.103163 2.456480 1.102054 12 C 2.788187 2.429607 2.783281 3.410551 1.399288 13 H 3.204756 3.403972 3.866368 4.279394 2.151334 14 C 2.402299 2.838673 2.706339 3.929558 2.422593 15 H 3.040350 2.649979 2.103039 3.714856 2.718205 16 H 2.552262 3.923587 3.758178 5.006999 3.413440 11 12 13 14 15 11 H 0.000000 12 C 2.155476 0.000000 13 H 2.445642 1.102495 0.000000 14 C 3.401653 1.381786 2.157163 0.000000 15 H 3.803535 2.131500 3.082350 1.092075 0.000000 16 H 4.294628 2.159469 2.496734 1.096272 1.856995 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 1.480598 -0.617145 -0.249115 2 1 0 1.359550 -1.158429 -1.210212 3 1 0 2.041116 -1.174773 0.511929 4 6 0 1.401875 0.765906 -0.253406 5 1 0 1.869795 1.340601 0.577716 6 1 0 1.257312 1.300373 -1.198465 7 6 0 -0.282406 -1.433396 0.494626 8 1 0 -0.007198 -1.075960 1.500853 9 1 0 -0.150200 -2.515007 0.346923 10 6 0 -1.220438 -0.759283 -0.269818 11 1 0 -1.811086 -1.319940 -1.012329 12 6 0 -1.289783 0.638264 -0.277648 13 1 0 -1.937884 1.122370 -1.026716 14 6 0 -0.439094 1.400945 0.499513 15 1 0 -0.150029 1.022140 1.482151 16 1 0 -0.375887 2.486876 0.363237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3844515 3.9174414 2.4628893 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 142.4183276597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994743 -0.006925 0.005267 0.102028 Ang= -11.75 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) = 0.112452377842 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 0.009316060 0.010029268 -0.012589798 2 1 -0.002906954 -0.000880869 0.004027017 3 1 -0.003146625 -0.002581054 0.002497165 4 6 -0.000070939 0.001241994 0.018025967 5 1 -0.000062539 -0.002347936 -0.009306867 6 1 -0.000054832 -0.002465336 -0.000374631 7 6 -0.005555915 -0.001560407 0.002585450 8 1 0.001061582 0.000369369 0.000065353 9 1 -0.001270103 -0.000774632 -0.000479744 10 6 0.005922022 -0.009541825 0.003738036 11 1 0.000275266 -0.000518215 0.000278148 12 6 0.006221787 0.008898193 -0.011324404 13 1 -0.000750160 -0.000239571 0.000087720 14 6 -0.005621078 -0.001901751 -0.005021321 15 1 -0.004047539 0.003045900 0.007024314 16 1 0.000689967 -0.000773128 0.000767594 ------------------------------------------------------------------- Cartesian Forces: Max 0.018025967 RMS 0.005375520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010904818 RMS 0.002869039 Search for a saddle point. Step number 11 out of a maximum of 87 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 --- -0.18797 0.00723 0.01116 0.01226 0.01573 Eigenvalues --- 0.01965 0.02269 0.02410 0.02779 0.03047 Eigenvalues --- 0.03483 0.04394 0.04407 0.05580 0.06303 Eigenvalues --- 0.08099 0.09075 0.09745 0.10048 0.11826 Eigenvalues --- 0.12244 0.12451 0.14133 0.15137 0.17209 Eigenvalues --- 0.18433 0.19135 0.28239 0.29203 0.32471 Eigenvalues --- 0.33899 0.34448 0.35289 0.35993 0.36241 Eigenvalues --- 0.37072 0.38208 0.39682 0.62018 0.75813 Eigenvalues --- 0.78348 1.06285 Eigenvectors required to have negative eigenvalues: D33 D14 R4 D5 R13 1 0.26692 0.26594 -0.25233 0.24644 -0.23256 D8 D29 R3 D15 A26 1 -0.22866 -0.22862 0.21657 0.20444 -0.19427 RFO step: Lambda0=1.365752899D-03 Lambda=-2.48889237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02610259 RMS(Int)= 0.00072093 Iteration 2 RMS(Cart)= 0.00096559 RMS(Int)= 0.00029551 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00029551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09696 -0.00337 0.00000 -0.00989 -0.00980 2.08716 R2 2.07381 0.00074 0.00000 0.00362 0.00363 2.07744 R3 2.61783 0.00571 0.00000 -0.00968 -0.00956 2.60828 R4 4.50298 -0.00420 0.00000 0.04773 0.04772 4.55070 R5 4.30232 0.00068 0.00000 0.02945 0.02949 4.33181 R6 2.10430 -0.00829 0.00000 -0.03336 -0.03318 2.07112 R7 2.06983 0.00210 0.00000 0.00385 0.00385 2.07368 R8 4.22518 -0.00108 0.00000 0.05818 0.05809 4.28327 R9 2.08384 -0.00095 0.00000 -0.00293 -0.00287 2.08097 R10 2.07799 0.00013 0.00000 0.00036 0.00036 2.07836 R11 2.61760 0.00468 0.00000 -0.01267 -0.01260 2.60500 R12 2.08258 -0.00016 0.00000 0.00077 0.00077 2.08335 R13 2.64427 -0.01090 0.00000 -0.00126 -0.00138 2.64289 R14 2.08341 -0.00051 0.00000 -0.00087 -0.00087 2.08255 R15 2.61120 0.00800 0.00000 0.00132 0.00112 2.61232 R16 2.06372 0.00724 0.00000 0.03144 0.03136 2.09509 R17 2.07165 0.00114 0.00000 0.00352 0.00352 2.07518 A1 1.99160 0.00100 0.00000 -0.00639 -0.00651 1.98509 A2 2.06931 0.00365 0.00000 0.02910 0.02908 2.09839 A3 2.13943 -0.00595 0.00000 -0.02722 -0.02709 2.11234 A4 1.06076 -0.00127 0.00000 0.01626 0.01631 1.07706 A5 1.38945 -0.00201 0.00000 -0.00014 -0.00019 1.38926 A6 2.08182 0.00086 0.00000 0.00756 0.00781 2.08963 A7 2.09133 0.00035 0.00000 0.02793 0.02782 2.11915 A8 2.03490 -0.00244 0.00000 -0.03619 -0.03630 1.99859 A9 1.41902 -0.00269 0.00000 -0.02369 -0.02360 1.39542 A10 2.03027 0.00125 0.00000 -0.03106 -0.03101 1.99926 A11 1.50531 -0.00022 0.00000 -0.01145 -0.01144 1.49386 A12 1.58643 -0.00232 0.00000 -0.02193 -0.02114 1.56529 A13 1.99478 -0.00047 0.00000 -0.01910 -0.02023 1.97455 A14 2.11162 0.00146 0.00000 0.02648 0.02550 2.13712 A15 2.07828 -0.00046 0.00000 0.02476 0.02397 2.10225 A16 1.38382 -0.00100 0.00000 0.02772 0.02781 1.41163 A17 2.07966 0.00139 0.00000 0.00407 0.00418 2.08384 A18 2.12082 -0.00156 0.00000 0.00173 0.00147 2.12228 A19 2.06892 0.00010 0.00000 -0.00386 -0.00378 2.06514 A20 2.06177 0.00132 0.00000 -0.00068 -0.00042 2.06135 A21 2.11485 -0.00193 0.00000 0.01201 0.01149 2.12634 A22 2.09633 0.00055 0.00000 -0.01187 -0.01163 2.08470 A23 2.06869 0.00320 0.00000 0.03884 0.03855 2.10723 A24 2.10869 -0.00218 0.00000 -0.01255 -0.01242 2.09627 A25 2.02660 -0.00136 0.00000 -0.01904 -0.01899 2.00761 A26 1.39564 -0.00292 0.00000 0.03709 0.03672 1.43235 D1 1.56651 0.00287 0.00000 0.00280 0.00267 1.56918 D2 -1.98956 -0.00172 0.00000 -0.01504 -0.01527 -2.00483 D3 -1.99915 -0.00253 0.00000 0.01440 0.01469 -1.98446 D4 1.57563 -0.00038 0.00000 0.01779 0.01776 1.59338 D5 -2.75725 0.00580 0.00000 0.04611 0.04623 -2.71102 D6 -0.03598 0.00195 0.00000 0.03563 0.03570 -0.00028 D7 -0.06706 0.00281 0.00000 0.03350 0.03348 -0.03358 D8 2.65421 -0.00104 0.00000 0.02301 0.02295 2.67715 D9 -0.24340 0.00088 0.00000 -0.01854 -0.01849 -0.26189 D10 -2.25596 0.00133 0.00000 0.01392 0.01395 -2.24201 D11 1.94886 0.00163 0.00000 -0.01257 -0.01218 1.93668 D12 0.86199 -0.00144 0.00000 -0.00345 -0.00364 0.85835 D13 -1.54972 -0.00077 0.00000 -0.02554 -0.02564 -1.57535 D14 1.99891 0.00233 0.00000 -0.03014 -0.03017 1.96873 D15 -0.86667 0.00573 0.00000 0.02938 0.02968 -0.83699 D16 -0.29247 -0.00063 0.00000 0.01552 0.01521 -0.27726 D17 1.42204 -0.00050 0.00000 -0.02579 -0.02506 1.39698 D18 -2.18635 0.00051 0.00000 0.05128 0.05114 -2.13521 D19 1.50014 -0.00073 0.00000 -0.00300 -0.00294 1.49720 D20 -1.46115 -0.00030 0.00000 -0.01519 -0.01516 -1.47632 D21 -2.65747 -0.00029 0.00000 -0.04656 -0.04696 -2.70443 D22 0.66442 0.00015 0.00000 -0.05875 -0.05918 0.60524 D23 -0.00441 0.00080 0.00000 0.02283 0.02334 0.01893 D24 -2.96570 0.00123 0.00000 0.01064 0.01112 -2.95459 D25 2.96635 -0.00049 0.00000 0.01921 0.01924 2.98559 D26 -0.02217 -0.00015 0.00000 0.02438 0.02450 0.00233 D27 0.00398 -0.00019 0.00000 0.00630 0.00635 0.01033 D28 -2.98454 0.00016 0.00000 0.01147 0.01161 -2.97293 D29 -0.62009 -0.00073 0.00000 0.03217 0.03226 -0.58784 D30 2.95461 0.00046 0.00000 0.01772 0.01760 2.97220 D31 2.67757 -0.00044 0.00000 0.03641 0.03658 2.71415 D32 -0.03092 0.00075 0.00000 0.02197 0.02192 -0.00900 D33 2.17358 0.00224 0.00000 -0.04286 -0.04322 2.13036 D34 -1.38106 0.00083 0.00000 -0.02836 -0.02857 -1.40964 Item Value Threshold Converged? Maximum Force 0.010905 0.000450 NO RMS Force 0.002869 0.000300 NO Maximum Displacement 0.093548 0.001800 NO RMS Displacement 0.026254 0.001200 NO Predicted change in Energy=-6.047266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679131 2.013584 -0.863379 2 1 0 -0.403723 1.997292 -1.932845 3 1 0 -1.523122 2.679565 -0.633847 4 6 0 -0.381600 0.936848 -0.052714 5 1 0 -0.973980 0.757492 0.851781 6 1 0 0.129362 0.048835 -0.445793 7 6 0 0.660924 3.617832 -0.504748 8 1 0 0.169681 3.761147 0.470334 9 1 0 0.352061 4.358178 -1.257138 10 6 0 1.854329 2.941113 -0.639328 11 1 0 2.507178 3.161286 -1.499987 12 6 0 2.171155 1.846022 0.170832 13 1 0 3.067001 1.255726 -0.081151 14 6 0 1.305069 1.384671 1.144497 15 1 0 0.653023 2.087102 1.701792 16 1 0 1.506286 0.433351 1.654795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104478 0.000000 3 H 1.099335 1.845521 0.000000 4 C 1.380240 2.158685 2.162834 0.000000 5 H 2.146271 3.101039 2.490585 1.095991 0.000000 6 H 2.165244 2.508384 3.112365 1.097343 1.844792 7 C 2.120843 2.408129 2.380561 2.911849 3.562952 8 H 2.356534 3.035663 2.292296 2.924748 3.236573 9 H 2.591433 2.569353 2.592787 3.700594 4.378455 10 C 2.707200 2.768173 3.387568 3.059505 3.871814 11 H 3.446020 3.164741 4.150370 3.922723 4.840196 12 C 3.036742 3.328413 3.871691 2.719031 3.397126 13 H 3.901248 4.003075 4.837564 3.463429 4.177096 14 C 2.892084 3.572857 3.583006 2.116297 2.381827 15 H 2.891392 3.786207 3.246819 2.339193 2.266610 16 H 3.689768 4.354906 4.411426 2.594843 2.627093 6 7 8 9 10 6 H 0.000000 7 C 3.608847 0.000000 8 H 3.823895 1.101201 0.000000 9 H 4.390708 1.099818 1.836810 0.000000 10 C 3.373165 1.378504 2.177577 2.155590 0.000000 11 H 4.056191 2.146529 3.115427 2.477106 1.102461 12 C 2.789091 2.424152 2.786270 3.414547 1.398557 13 H 3.196759 3.398262 3.869849 4.287079 2.150038 14 C 2.386580 2.849902 2.718684 3.939267 2.430274 15 H 3.006805 2.685519 2.133666 3.742143 2.766462 16 H 2.540913 3.939439 3.776729 5.021539 3.416578 11 12 13 14 15 11 H 0.000000 12 C 2.152781 0.000000 13 H 2.440830 1.102036 0.000000 14 C 3.405102 1.382380 2.150173 0.000000 15 H 3.852680 2.169489 3.114059 1.108671 0.000000 16 H 4.289063 2.154028 2.475003 1.098135 1.861494 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 1.402017 -0.776589 -0.258468 2 1 0 1.214468 -1.310360 -1.207039 3 1 0 1.903872 -1.390458 0.503007 4 6 0 1.505471 0.599695 -0.244267 5 1 0 2.069868 1.094053 0.554646 6 1 0 1.405463 1.190366 -1.163652 7 6 0 -0.476678 -1.397389 0.505134 8 1 0 -0.135392 -1.077303 1.501986 9 1 0 -0.441256 -2.487772 0.365809 10 6 0 -1.300520 -0.619208 -0.279718 11 1 0 -1.938857 -1.101464 -1.038254 12 6 0 -1.207576 0.776257 -0.280719 13 1 0 -1.785450 1.334539 -1.034953 14 6 0 -0.285199 1.446070 0.501294 15 1 0 0.007982 1.051529 1.495041 16 1 0 -0.125790 2.523848 0.363873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3588620 3.8651434 2.4396145 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 142.1125887034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998319 -0.000547 0.001435 0.057935 Ang= -6.64 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) = 0.112088074829 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878245 -0.000535458 -0.007790359 2 1 0.000607297 -0.000706513 0.002803219 3 1 -0.000604769 -0.000391366 0.002180019 4 6 -0.000039715 0.000523529 0.000035940 5 1 -0.002525198 -0.000615920 0.002732724 6 1 0.000735407 -0.000172898 -0.002484631 7 6 -0.002863293 0.002694532 0.001283311 8 1 0.001671077 -0.001599027 0.001099552 9 1 0.000851056 -0.000965992 -0.001113246 10 6 0.001162883 -0.000901681 0.001007808 11 1 -0.000126868 -0.000556802 -0.000037394 12 6 0.000177347 -0.000436571 0.001585085 13 1 -0.000272565 -0.000449771 -0.000429952 14 6 -0.000665609 0.007286461 0.001048145 15 1 0.003519576 -0.002955364 -0.001503784 16 1 -0.000748381 -0.000217161 -0.000416437 ------------------------------------------------------------------- Cartesian Forces: Max 0.007790359 RMS 0.002086930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251287 RMS 0.001255130 Search for a saddle point. Step number 12 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19197 0.00233 0.01141 0.01174 0.01447 Eigenvalues --- 0.01903 0.02250 0.02471 0.02769 0.03089 Eigenvalues --- 0.03590 0.04403 0.04497 0.05405 0.06358 Eigenvalues --- 0.08793 0.09206 0.09836 0.10117 0.11840 Eigenvalues --- 0.12289 0.12487 0.14271 0.15701 0.17241 Eigenvalues --- 0.18421 0.19147 0.28385 0.29243 0.32529 Eigenvalues --- 0.33916 0.34997 0.35356 0.36067 0.36254 Eigenvalues --- 0.37508 0.38371 0.39642 0.62160 0.75843 Eigenvalues --- 0.78475 1.06323 Eigenvectors required to have negative eigenvalues: R4 D33 D14 D5 D8 1 -0.26761 0.26255 0.25621 0.24714 -0.23559 R13 D29 R3 D31 D15 1 -0.23125 -0.22464 0.21815 -0.19425 0.19399 RFO step: Lambda0=2.650359888D-06 Lambda=-1.10044143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04019532 RMS(Int)= 0.00157282 Iteration 2 RMS(Cart)= 0.00193961 RMS(Int)= 0.00074309 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00074309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08716 -0.00338 0.00000 -0.02785 -0.02827 2.05889 R2 2.07744 0.00040 0.00000 0.00770 0.00756 2.08500 R3 2.60828 -0.00073 0.00000 -0.00409 -0.00435 2.60393 R4 4.55070 0.00102 0.00000 0.10829 0.10825 4.65895 R5 4.33181 0.00092 0.00000 -0.00243 -0.00195 4.32986 R6 2.07112 0.00316 0.00000 0.00444 0.00390 2.07503 R7 2.07368 0.00137 0.00000 0.00830 0.00830 2.08197 R8 4.28327 0.00222 0.00000 0.20509 0.20485 4.48812 R9 2.08097 -0.00053 0.00000 -0.01101 -0.01111 2.06986 R10 2.07836 -0.00013 0.00000 0.00016 0.00016 2.07851 R11 2.60500 0.00134 0.00000 -0.00587 -0.00606 2.59893 R12 2.08335 -0.00016 0.00000 0.00005 0.00005 2.08340 R13 2.64289 -0.00121 0.00000 -0.00033 -0.00005 2.64284 R14 2.08255 0.00012 0.00000 -0.00142 -0.00142 2.08113 R15 2.61232 -0.00226 0.00000 0.00641 0.00686 2.61918 R16 2.09509 -0.00525 0.00000 -0.03984 -0.03938 2.05571 R17 2.07518 -0.00014 0.00000 0.00608 0.00608 2.08125 A1 1.98509 0.00235 0.00000 0.01730 0.01693 2.00202 A2 2.09839 -0.00015 0.00000 0.02024 0.01955 2.11794 A3 2.11234 -0.00183 0.00000 -0.02986 -0.02881 2.08352 A4 1.07706 -0.00002 0.00000 0.02088 0.01990 1.09696 A5 1.38926 0.00063 0.00000 0.04148 0.04126 1.43052 A6 2.08963 0.00020 0.00000 -0.00972 -0.00983 2.07980 A7 2.11915 -0.00219 0.00000 -0.02073 -0.02108 2.09807 A8 1.99859 0.00211 0.00000 0.01368 0.01303 2.01163 A9 1.39542 0.00089 0.00000 -0.02702 -0.02680 1.36861 A10 1.99926 0.00003 0.00000 -0.04566 -0.04532 1.95394 A11 1.49386 -0.00108 0.00000 -0.03162 -0.03196 1.46191 A12 1.56529 0.00098 0.00000 0.00287 0.00284 1.56812 A13 1.97455 0.00208 0.00000 0.00795 0.00691 1.98146 A14 2.13712 -0.00159 0.00000 0.02775 0.02683 2.16395 A15 2.10225 -0.00050 0.00000 -0.00882 -0.00941 2.09285 A16 1.41163 -0.00004 0.00000 0.05410 0.05288 1.46450 A17 2.08384 0.00038 0.00000 0.00287 0.00278 2.08662 A18 2.12228 -0.00037 0.00000 -0.00039 -0.00066 2.12162 A19 2.06514 -0.00002 0.00000 -0.00021 0.00004 2.06518 A20 2.06135 0.00049 0.00000 0.01611 0.01498 2.07633 A21 2.12634 -0.00107 0.00000 -0.02161 -0.02173 2.10460 A22 2.08470 0.00053 0.00000 -0.00386 -0.00457 2.08014 A23 2.10723 0.00211 0.00000 0.02498 0.02308 2.13031 A24 2.09627 -0.00070 0.00000 -0.02518 -0.02582 2.07044 A25 2.00761 -0.00111 0.00000 -0.02854 -0.02901 1.97860 A26 1.43235 0.00086 0.00000 -0.06657 -0.06423 1.36812 D1 1.56918 0.00021 0.00000 -0.01609 -0.01692 1.55226 D2 -2.00483 0.00063 0.00000 -0.00598 -0.00575 -2.01058 D3 -1.98446 -0.00029 0.00000 0.04001 0.04069 -1.94377 D4 1.59338 -0.00118 0.00000 0.01593 0.01676 1.61014 D5 -2.71102 -0.00149 0.00000 0.06924 0.06940 -2.64162 D6 -0.00028 -0.00065 0.00000 0.02726 0.02759 0.02731 D7 -0.03358 0.00004 0.00000 0.09300 0.09318 0.05959 D8 2.67715 0.00087 0.00000 0.05103 0.05137 2.72852 D9 -0.26189 0.00107 0.00000 -0.06592 -0.06533 -0.32723 D10 -2.24201 -0.00074 0.00000 -0.05481 -0.05548 -2.29749 D11 1.93668 -0.00020 0.00000 -0.04733 -0.04760 1.88908 D12 0.85835 -0.00128 0.00000 -0.05102 -0.05334 0.80501 D13 -1.57535 0.00083 0.00000 -0.00942 -0.00956 -1.58492 D14 1.96873 0.00103 0.00000 0.03751 0.03800 2.00673 D15 -0.83699 -0.00050 0.00000 0.03123 0.03153 -0.80546 D16 -0.27726 -0.00026 0.00000 0.05314 0.05231 -0.22495 D17 1.39698 -0.00049 0.00000 -0.00252 -0.00341 1.39357 D18 -2.13521 -0.00055 0.00000 0.06725 0.06790 -2.06731 D19 1.49720 -0.00090 0.00000 -0.00184 -0.00244 1.49476 D20 -1.47632 -0.00084 0.00000 -0.01769 -0.01833 -1.49465 D21 -2.70443 -0.00071 0.00000 -0.04646 -0.04749 -2.75192 D22 0.60524 -0.00065 0.00000 -0.06231 -0.06339 0.54185 D23 0.01893 -0.00025 0.00000 0.03266 0.03229 0.05123 D24 -2.95459 -0.00019 0.00000 0.01682 0.01640 -2.93819 D25 2.98559 -0.00067 0.00000 0.00134 0.00056 2.98615 D26 0.00233 -0.00041 0.00000 0.06967 0.06842 0.07075 D27 0.01033 -0.00065 0.00000 -0.01464 -0.01540 -0.00507 D28 -2.97293 -0.00038 0.00000 0.05370 0.05246 -2.92047 D29 -0.58784 0.00000 0.00000 -0.11915 -0.11916 -0.70700 D30 2.97220 -0.00057 0.00000 -0.03291 -0.03219 2.94001 D31 2.71415 0.00027 0.00000 -0.05165 -0.05287 2.66128 D32 -0.00900 -0.00029 0.00000 0.03459 0.03410 0.02510 D33 2.13036 0.00047 0.00000 0.07787 0.07909 2.20945 D34 -1.40964 0.00105 0.00000 -0.00429 -0.00382 -1.41346 Item Value Threshold Converged? Maximum Force 0.005251 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.138735 0.001800 NO RMS Displacement 0.040548 0.001200 NO Predicted change in Energy=-6.438786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692761 1.989381 -0.858191 2 1 0 -0.459397 2.001487 -1.922355 3 1 0 -1.522480 2.652896 -0.560432 4 6 0 -0.375881 0.906595 -0.067069 5 1 0 -0.991449 0.690897 0.816265 6 1 0 0.146807 0.038340 -0.499212 7 6 0 0.695423 3.649982 -0.498587 8 1 0 0.182580 3.795191 0.458300 9 1 0 0.383132 4.361958 -1.276627 10 6 0 1.868790 2.947292 -0.643071 11 1 0 2.513451 3.139047 -1.516637 12 6 0 2.183488 1.868884 0.189931 13 1 0 3.057591 1.244610 -0.053079 14 6 0 1.276828 1.422389 1.138424 15 1 0 0.678483 2.108950 1.733400 16 1 0 1.469909 0.462146 1.642041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089518 0.000000 3 H 1.103334 1.846433 0.000000 4 C 1.377938 2.155887 2.146547 0.000000 5 H 2.139878 3.082331 2.454939 1.098057 0.000000 6 H 2.154136 2.499353 3.102607 1.101733 1.857939 7 C 2.194075 2.465412 2.432509 2.976587 3.651103 8 H 2.400068 3.049103 2.291262 2.988625 3.338132 9 H 2.638514 2.588174 2.658042 3.738806 4.443688 10 C 2.743249 2.819852 3.405027 3.087842 3.924531 11 H 3.469161 3.208812 4.176052 3.928528 4.870339 12 C 3.063640 3.385879 3.861595 2.746346 3.443860 13 H 3.907432 4.054165 4.818477 3.450098 4.178167 14 C 2.861335 3.566259 3.498055 2.109669 2.404984 15 H 2.934443 3.830256 3.225179 2.408118 2.375013 16 H 3.641531 4.335517 4.313312 2.554512 2.606245 6 7 8 9 10 6 H 0.000000 7 C 3.653072 0.000000 8 H 3.877118 1.095321 0.000000 9 H 4.399306 1.099901 1.836143 0.000000 10 C 3.383478 1.375296 2.185236 2.147056 0.000000 11 H 4.031196 2.145392 3.124719 2.468071 1.102487 12 C 2.823806 2.420889 2.790397 3.406977 1.398532 13 H 3.182261 3.400607 3.877198 4.285751 2.158811 14 C 2.423715 2.824891 2.700026 3.907971 2.418569 15 H 3.091062 2.712349 2.171453 3.771411 2.786981 16 H 2.552484 3.917195 3.763994 4.990816 3.399528 11 12 13 14 15 11 H 0.000000 12 C 2.152804 0.000000 13 H 2.454992 1.101285 0.000000 14 C 3.394923 1.386012 2.149977 0.000000 15 H 3.871815 2.169094 3.098184 1.087832 0.000000 16 H 4.269898 2.143999 2.450799 1.101352 1.829389 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 1.315059 -0.945110 -0.245075 2 1 0 1.093357 -1.482005 -1.166835 3 1 0 1.705844 -1.574429 0.572599 4 6 0 1.591820 0.404737 -0.250543 5 1 0 2.243983 0.820404 0.528964 6 1 0 1.567556 0.971792 -1.194829 7 6 0 -0.712532 -1.321778 0.503897 8 1 0 -0.328768 -1.072486 1.499039 9 1 0 -0.807786 -2.403381 0.328278 10 6 0 -1.379412 -0.433896 -0.307506 11 1 0 -2.044682 -0.815167 -1.099671 12 6 0 -1.102417 0.936573 -0.276198 13 1 0 -1.550555 1.588892 -1.042017 14 6 0 -0.081975 1.431791 0.520350 15 1 0 0.100688 1.055921 1.524708 16 1 0 0.237104 2.476552 0.380216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3887983 3.7618273 2.4205592 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 141.8161779297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997639 -0.002615 0.005679 0.068389 Ang= -7.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112811354810 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.008239774 -0.001812057 0.005849074 2 1 0.004800528 0.001275164 -0.004706095 3 1 0.002211899 0.000188154 -0.000285874 4 6 -0.001784052 0.001523210 -0.005858604 5 1 0.001513688 -0.000190141 0.003308985 6 1 0.000803410 0.001640253 0.001289640 7 6 -0.000075323 0.001120496 -0.006509585 8 1 0.000828558 -0.002579660 0.003211475 9 1 0.000578001 -0.000121671 -0.000267176 10 6 -0.000593840 0.005415309 0.001203265 11 1 -0.000151244 -0.000318889 -0.000079439 12 6 -0.009030624 -0.007056018 0.003512937 13 1 0.000330289 0.000652661 -0.000604598 14 6 0.017310614 -0.004993019 0.000217439 15 1 -0.007872515 0.006049893 0.000259786 16 1 -0.000629615 -0.000793686 -0.000541228 ------------------------------------------------------------------- Cartesian Forces: Max 0.017310614 RMS 0.004275578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008919519 RMS 0.002047849 Search for a saddle point. Step number 13 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19647 0.00811 0.01143 0.01222 0.01731 Eigenvalues --- 0.01953 0.02462 0.02632 0.02847 0.03248 Eigenvalues --- 0.03618 0.04389 0.04465 0.05352 0.06392 Eigenvalues --- 0.08918 0.09128 0.09871 0.10018 0.11832 Eigenvalues --- 0.12190 0.12528 0.14043 0.15800 0.17121 Eigenvalues --- 0.18547 0.19195 0.28400 0.29272 0.32748 Eigenvalues --- 0.33934 0.34998 0.35639 0.36064 0.36256 Eigenvalues --- 0.37592 0.38400 0.39574 0.62162 0.75858 Eigenvalues --- 0.78499 1.06357 Eigenvectors required to have negative eigenvalues: R4 D14 D33 D8 R13 1 -0.29825 0.24863 0.24701 -0.24400 -0.22764 D5 R3 D3 D22 D29 1 0.21746 0.21514 -0.19967 0.19623 -0.19138 RFO step: Lambda0=4.419852836D-04 Lambda=-2.37374304D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02528626 RMS(Int)= 0.00080810 Iteration 2 RMS(Cart)= 0.00093574 RMS(Int)= 0.00044335 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00044334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05889 0.00600 0.00000 0.02418 0.02403 2.08292 R2 2.08500 -0.00178 0.00000 -0.00356 -0.00362 2.08138 R3 2.60393 -0.00110 0.00000 0.00755 0.00741 2.61133 R4 4.65895 -0.00064 0.00000 -0.08989 -0.08999 4.56897 R5 4.32986 -0.00032 0.00000 0.00472 0.00506 4.33492 R6 2.07503 0.00269 0.00000 0.00108 0.00080 2.07583 R7 2.08197 -0.00142 0.00000 -0.00364 -0.00364 2.07833 R8 4.48812 -0.00016 0.00000 -0.11252 -0.11267 4.37546 R9 2.06986 0.00232 0.00000 0.00742 0.00729 2.07714 R10 2.07851 -0.00005 0.00000 -0.00038 -0.00038 2.07813 R11 2.59893 -0.00146 0.00000 0.01017 0.01008 2.60901 R12 2.08340 -0.00008 0.00000 -0.00085 -0.00085 2.08255 R13 2.64284 0.00462 0.00000 -0.00212 -0.00197 2.64087 R14 2.08113 0.00003 0.00000 0.00153 0.00153 2.08266 R15 2.61918 -0.00675 0.00000 -0.00684 -0.00661 2.61257 R16 2.05571 0.00892 0.00000 0.02432 0.02455 2.08026 R17 2.08125 0.00033 0.00000 -0.00415 -0.00415 2.07710 A1 2.00202 0.00062 0.00000 0.00822 0.00785 2.00987 A2 2.11794 -0.00087 0.00000 -0.02168 -0.02193 2.09600 A3 2.08352 0.00106 0.00000 0.01275 0.01344 2.09696 A4 1.09696 0.00045 0.00000 -0.01647 -0.01691 1.08006 A5 1.43052 -0.00046 0.00000 -0.03055 -0.03047 1.40005 A6 2.07980 0.00182 0.00000 0.01851 0.01859 2.09839 A7 2.09807 -0.00052 0.00000 -0.00699 -0.00700 2.09107 A8 2.01163 -0.00035 0.00000 -0.00833 -0.00845 2.00318 A9 1.36861 0.00139 0.00000 0.00479 0.00495 1.37356 A10 1.95394 0.00012 0.00000 0.04543 0.04568 1.99962 A11 1.46191 -0.00036 0.00000 0.01335 0.01297 1.47487 A12 1.56812 0.00112 0.00000 0.00522 0.00555 1.57367 A13 1.98146 0.00190 0.00000 0.01345 0.01254 1.99400 A14 2.16395 -0.00281 0.00000 -0.03237 -0.03308 2.13087 A15 2.09285 0.00074 0.00000 -0.00055 -0.00112 2.09172 A16 1.46450 0.00033 0.00000 -0.04341 -0.04397 1.42054 A17 2.08662 -0.00073 0.00000 0.00013 0.00001 2.08663 A18 2.12162 0.00158 0.00000 -0.00281 -0.00290 2.11872 A19 2.06518 -0.00086 0.00000 0.00043 0.00052 2.06570 A20 2.07633 -0.00195 0.00000 -0.01037 -0.01085 2.06549 A21 2.10460 0.00245 0.00000 0.01201 0.01207 2.11667 A22 2.08014 -0.00019 0.00000 0.00642 0.00614 2.08627 A23 2.13031 -0.00136 0.00000 -0.01601 -0.01708 2.11323 A24 2.07044 0.00149 0.00000 0.02156 0.02106 2.09150 A25 1.97860 0.00125 0.00000 0.02296 0.02252 2.00112 A26 1.36812 0.00141 0.00000 0.03680 0.03805 1.40617 D1 1.55226 0.00011 0.00000 0.01621 0.01582 1.56808 D2 -2.01058 0.00241 0.00000 0.01806 0.01795 -1.99263 D3 -1.94377 0.00099 0.00000 -0.02952 -0.02918 -1.97295 D4 1.61014 -0.00077 0.00000 -0.02241 -0.02213 1.58801 D5 -2.64162 -0.00264 0.00000 -0.03397 -0.03375 -2.67536 D6 0.02731 -0.00049 0.00000 -0.02854 -0.02843 -0.00112 D7 0.05959 -0.00036 0.00000 -0.03362 -0.03340 0.02619 D8 2.72852 0.00179 0.00000 -0.02820 -0.02809 2.70043 D9 -0.32723 0.00174 0.00000 0.06139 0.06168 -0.26554 D10 -2.29749 -0.00018 0.00000 0.03931 0.03906 -2.25843 D11 1.88908 -0.00081 0.00000 0.04143 0.04162 1.93070 D12 0.80501 0.00097 0.00000 0.03194 0.03037 0.83538 D13 -1.58492 -0.00019 0.00000 0.00114 0.00125 -1.58366 D14 2.00673 -0.00216 0.00000 -0.00392 -0.00372 2.00302 D15 -0.80546 -0.00379 0.00000 -0.04542 -0.04533 -0.85079 D16 -0.22495 -0.00030 0.00000 -0.04143 -0.04224 -0.26719 D17 1.39357 0.00015 0.00000 0.00058 0.00059 1.39416 D18 -2.06731 -0.00020 0.00000 -0.06575 -0.06534 -2.13265 D19 1.49476 -0.00028 0.00000 -0.01328 -0.01353 1.48123 D20 -1.49465 -0.00016 0.00000 0.00406 0.00381 -1.49084 D21 -2.75192 -0.00022 0.00000 0.03666 0.03583 -2.71609 D22 0.54185 -0.00011 0.00000 0.05400 0.05317 0.59502 D23 0.05123 -0.00045 0.00000 -0.03179 -0.03180 0.01943 D24 -2.93819 -0.00034 0.00000 -0.01445 -0.01446 -2.95265 D25 2.98615 0.00046 0.00000 -0.00225 -0.00272 2.98343 D26 0.07075 -0.00112 0.00000 -0.04360 -0.04429 0.02647 D27 -0.00507 0.00056 0.00000 0.01490 0.01446 0.00939 D28 -2.92047 -0.00102 0.00000 -0.02645 -0.02711 -2.94758 D29 -0.70700 0.00338 0.00000 0.08048 0.08040 -0.62659 D30 2.94001 -0.00012 0.00000 0.00896 0.00929 2.94930 D31 2.66128 0.00202 0.00000 0.04119 0.04051 2.70178 D32 0.02510 -0.00148 0.00000 -0.03033 -0.03061 -0.00551 D33 2.20945 -0.00356 0.00000 -0.05189 -0.05122 2.15822 D34 -1.41346 -0.00011 0.00000 0.01658 0.01680 -1.39666 Item Value Threshold Converged? Maximum Force 0.008920 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.065360 0.001800 NO RMS Displacement 0.025484 0.001200 NO Predicted change in Energy=-1.052339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691211 2.013035 -0.862289 2 1 0 -0.425600 2.001441 -1.931979 3 1 0 -1.528898 2.676338 -0.595019 4 6 0 -0.376904 0.933755 -0.058614 5 1 0 -0.975773 0.717896 0.836608 6 1 0 0.138067 0.062773 -0.489623 7 6 0 0.666496 3.618388 -0.504210 8 1 0 0.185368 3.763557 0.473354 9 1 0 0.359934 4.344838 -1.270782 10 6 0 1.860255 2.938292 -0.640389 11 1 0 2.506517 3.143113 -1.509228 12 6 0 2.179434 1.855710 0.183693 13 1 0 3.070023 1.255156 -0.062886 14 6 0 1.298094 1.403434 1.148076 15 1 0 0.660767 2.104198 1.708930 16 1 0 1.487945 0.448120 1.657459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102235 0.000000 3 H 1.101418 1.860165 0.000000 4 C 1.381857 2.156808 2.156714 0.000000 5 H 2.155136 3.100847 2.488171 1.098481 0.000000 6 H 2.151767 2.481238 3.101709 1.099805 1.851678 7 C 2.132780 2.417792 2.390703 2.914532 3.592728 8 H 2.369950 3.043676 2.293943 2.933756 3.279672 9 H 2.590189 2.558468 2.609259 3.694289 4.402262 10 C 2.723109 2.787657 3.399564 3.059660 3.892908 11 H 3.452691 3.174814 4.163920 3.911478 4.848811 12 C 3.059319 3.359093 3.877053 2.728292 3.417052 13 H 3.919223 4.033588 4.842829 3.461882 4.179259 14 C 2.893184 3.579871 3.556761 2.117149 2.395297 15 H 2.906427 3.800917 3.229575 2.360277 2.315392 16 H 3.680599 4.354139 4.374923 2.580390 2.610839 6 7 8 9 10 6 H 0.000000 7 C 3.594697 0.000000 8 H 3.824312 1.099177 0.000000 9 H 4.358384 1.099701 1.846719 0.000000 10 C 3.355186 1.380629 2.174106 2.150983 0.000000 11 H 4.017168 2.149797 3.115015 2.471602 1.102037 12 C 2.799134 2.422648 2.774902 3.409081 1.397487 13 H 3.193783 3.399497 3.860164 4.283658 2.151742 14 C 2.413523 2.834605 2.695104 3.922100 2.422895 15 H 3.045367 2.681565 2.122763 3.740274 2.766547 16 H 2.565273 3.924053 3.753789 5.003140 3.408765 11 12 13 14 15 11 H 0.000000 12 C 2.151829 0.000000 13 H 2.444141 1.102096 0.000000 14 C 3.398239 1.382515 2.151313 0.000000 15 H 3.852619 2.166666 3.108813 1.100824 0.000000 16 H 4.281166 2.152081 2.472623 1.099154 1.851882 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 1.432836 -0.747286 -0.248044 2 1 0 1.268347 -1.295083 -1.190267 3 1 0 1.937649 -1.321022 0.545122 4 6 0 1.491518 0.633322 -0.250441 5 1 0 2.061937 1.163953 0.523970 6 1 0 1.374684 1.183870 -1.195332 7 6 0 -0.451313 -1.403330 0.505838 8 1 0 -0.131483 -1.069154 1.502946 9 1 0 -0.386932 -2.490256 0.351606 10 6 0 -1.288050 -0.644987 -0.288469 11 1 0 -1.899972 -1.139074 -1.060425 12 6 0 -1.234083 0.751414 -0.277471 13 1 0 -1.812868 1.303390 -1.035724 14 6 0 -0.318682 1.428170 0.506996 15 1 0 -0.034019 1.051370 1.501381 16 1 0 -0.170695 2.508188 0.366273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771375 3.8314637 2.4364883 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 142.0459415376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996814 0.003571 -0.004343 -0.079561 Ang= 9.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111769052941 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000941575 0.000295049 -0.001446246 2 1 0.000231556 0.000415418 0.002082473 3 1 0.000570073 -0.000728408 -0.000198146 4 6 -0.000109252 -0.000528264 -0.002343741 5 1 -0.000235965 0.000639433 0.001510522 6 1 0.000973299 0.000217193 0.000155628 7 6 0.000030567 0.000623651 -0.001824967 8 1 0.000537110 -0.000830178 0.001194637 9 1 0.000074739 -0.000383118 -0.000044171 10 6 -0.000505708 0.001138567 0.000951970 11 1 -0.000011354 -0.000103705 -0.000018279 12 6 -0.001428486 -0.002012090 -0.000054601 13 1 -0.000178006 -0.000038248 -0.000151966 14 6 0.001755678 0.001316613 0.000745977 15 1 -0.000389055 0.000086646 -0.000254467 16 1 -0.000373621 -0.000108559 -0.000304624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343741 RMS 0.000899184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632766 RMS 0.000528950 Search for a saddle point. Step number 14 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18953 0.00773 0.01157 0.01443 0.01695 Eigenvalues --- 0.01979 0.02460 0.02673 0.02984 0.03107 Eigenvalues --- 0.03582 0.04397 0.04573 0.05387 0.06372 Eigenvalues --- 0.08804 0.09177 0.09894 0.10093 0.11861 Eigenvalues --- 0.12231 0.12497 0.14296 0.15422 0.17216 Eigenvalues --- 0.18594 0.19180 0.28493 0.29245 0.32743 Eigenvalues --- 0.33944 0.35040 0.35741 0.36080 0.36251 Eigenvalues --- 0.37748 0.38574 0.39582 0.62171 0.75861 Eigenvalues --- 0.78486 1.06490 Eigenvectors required to have negative eigenvalues: R4 D8 D33 D14 R13 1 -0.28459 -0.25417 0.24830 0.24339 -0.22778 R3 D5 D3 D22 D29 1 0.21490 0.21267 -0.20337 0.20100 -0.19629 RFO step: Lambda0=4.854600737D-06 Lambda=-1.59838280D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00990056 RMS(Int)= 0.00009485 Iteration 2 RMS(Cart)= 0.00009355 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08292 -0.00163 0.00000 -0.00421 -0.00420 2.07872 R2 2.08138 -0.00083 0.00000 -0.00294 -0.00294 2.07844 R3 2.61133 -0.00058 0.00000 0.00165 0.00168 2.61301 R4 4.56897 -0.00085 0.00000 -0.02195 -0.02195 4.54701 R5 4.33492 0.00058 0.00000 -0.00324 -0.00322 4.33170 R6 2.07583 0.00154 0.00000 0.00529 0.00532 2.08115 R7 2.07833 0.00022 0.00000 -0.00082 -0.00082 2.07751 R8 4.37546 -0.00019 0.00000 -0.04465 -0.04466 4.33080 R9 2.07714 0.00032 0.00000 0.00295 0.00296 2.08010 R10 2.07813 -0.00024 0.00000 -0.00058 -0.00058 2.07755 R11 2.60901 -0.00082 0.00000 0.00135 0.00135 2.61036 R12 2.08255 -0.00001 0.00000 -0.00044 -0.00044 2.08211 R13 2.64087 0.00050 0.00000 -0.00016 -0.00019 2.64068 R14 2.08266 -0.00009 0.00000 -0.00012 -0.00012 2.08254 R15 2.61257 -0.00124 0.00000 0.00000 -0.00002 2.61255 R16 2.08026 -0.00019 0.00000 -0.00202 -0.00201 2.07824 R17 2.07710 -0.00011 0.00000 -0.00039 -0.00039 2.07671 A1 2.00987 0.00026 0.00000 -0.00101 -0.00103 2.00885 A2 2.09600 0.00003 0.00000 -0.00128 -0.00130 2.09470 A3 2.09696 -0.00017 0.00000 -0.00033 -0.00032 2.09664 A4 1.08006 0.00012 0.00000 -0.00320 -0.00319 1.07687 A5 1.40005 0.00004 0.00000 -0.00724 -0.00723 1.39281 A6 2.09839 -0.00083 0.00000 -0.00796 -0.00804 2.09034 A7 2.09107 0.00048 0.00000 0.01093 0.01082 2.10189 A8 2.00318 0.00065 0.00000 0.00752 0.00741 2.01059 A9 1.37356 0.00055 0.00000 0.01817 0.01825 1.39181 A10 1.99962 0.00009 0.00000 0.00456 0.00454 2.00416 A11 1.47487 -0.00008 0.00000 0.00128 0.00128 1.47616 A12 1.57367 -0.00033 0.00000 -0.00080 -0.00078 1.57289 A13 1.99400 0.00055 0.00000 -0.00241 -0.00240 1.99160 A14 2.13087 -0.00068 0.00000 -0.00323 -0.00324 2.12763 A15 2.09172 0.00031 0.00000 0.00422 0.00422 2.09594 A16 1.42054 -0.00056 0.00000 -0.00740 -0.00741 1.41312 A17 2.08663 0.00010 0.00000 0.00288 0.00288 2.08952 A18 2.11872 -0.00029 0.00000 -0.00403 -0.00409 2.11463 A19 2.06570 0.00014 0.00000 -0.00031 -0.00029 2.06540 A20 2.06549 0.00002 0.00000 -0.00015 -0.00012 2.06537 A21 2.11667 -0.00014 0.00000 0.00058 0.00051 2.11718 A22 2.08627 0.00020 0.00000 0.00068 0.00071 2.08698 A23 2.11323 0.00021 0.00000 0.00375 0.00366 2.11689 A24 2.09150 0.00006 0.00000 0.00160 0.00155 2.09305 A25 2.00112 0.00000 0.00000 0.00210 0.00205 2.00317 A26 1.40617 -0.00127 0.00000 0.00902 0.00900 1.41517 D1 1.56808 0.00028 0.00000 0.00558 0.00553 1.57361 D2 -1.99263 0.00056 0.00000 -0.00097 -0.00102 -1.99365 D3 -1.97295 -0.00036 0.00000 -0.00911 -0.00907 -1.98202 D4 1.58801 -0.00069 0.00000 -0.00232 -0.00226 1.58575 D5 -2.67536 -0.00049 0.00000 -0.02768 -0.02767 -2.70303 D6 -0.00112 0.00040 0.00000 -0.00026 -0.00024 -0.00137 D7 0.02619 -0.00009 0.00000 -0.03473 -0.03474 -0.00854 D8 2.70043 0.00079 0.00000 -0.00731 -0.00731 2.69313 D9 -0.26554 0.00048 0.00000 0.01073 0.01074 -0.25480 D10 -2.25843 -0.00010 0.00000 0.01235 0.01235 -2.24608 D11 1.93070 -0.00045 0.00000 0.00808 0.00809 1.93879 D12 0.83538 -0.00002 0.00000 0.00638 0.00634 0.84172 D13 -1.58366 0.00042 0.00000 0.01118 0.01110 -1.57256 D14 2.00302 -0.00040 0.00000 -0.01608 -0.01610 1.98692 D15 -0.85079 -0.00009 0.00000 0.00587 0.00586 -0.84492 D16 -0.26719 -0.00017 0.00000 -0.00832 -0.00833 -0.27552 D17 1.39416 0.00006 0.00000 -0.00573 -0.00575 1.38841 D18 -2.13265 0.00066 0.00000 -0.00870 -0.00870 -2.14135 D19 1.48123 -0.00030 0.00000 -0.00641 -0.00640 1.47483 D20 -1.49084 -0.00002 0.00000 0.00370 0.00370 -1.48714 D21 -2.71609 -0.00067 0.00000 -0.00252 -0.00253 -2.71863 D22 0.59502 -0.00039 0.00000 0.00759 0.00758 0.60260 D23 0.01943 0.00000 0.00000 -0.00717 -0.00718 0.01224 D24 -2.95265 0.00028 0.00000 0.00293 0.00293 -2.94972 D25 2.98343 -0.00044 0.00000 -0.01437 -0.01436 2.96907 D26 0.02647 -0.00094 0.00000 -0.02136 -0.02135 0.00512 D27 0.00939 -0.00015 0.00000 -0.00469 -0.00470 0.00469 D28 -2.94758 -0.00066 0.00000 -0.01167 -0.01168 -2.95926 D29 -0.62659 0.00078 0.00000 0.02389 0.02391 -0.60269 D30 2.94930 0.00004 0.00000 0.00353 0.00352 2.95282 D31 2.70178 0.00028 0.00000 0.01691 0.01692 2.71870 D32 -0.00551 -0.00045 0.00000 -0.00346 -0.00346 -0.00898 D33 2.15822 -0.00022 0.00000 -0.01536 -0.01538 2.14284 D34 -1.39666 0.00049 0.00000 0.00387 0.00387 -1.39278 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.043577 0.001800 NO RMS Displacement 0.009884 0.001200 NO Predicted change in Energy=-7.818785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684258 2.016560 -0.867439 2 1 0 -0.413356 2.004609 -1.933506 3 1 0 -1.526134 2.674814 -0.607360 4 6 0 -0.373969 0.935769 -0.062706 5 1 0 -0.967753 0.740956 0.844112 6 1 0 0.142349 0.060040 -0.481192 7 6 0 0.660990 3.612308 -0.501456 8 1 0 0.181226 3.750942 0.479483 9 1 0 0.348463 4.342637 -1.261465 10 6 0 1.859155 2.938917 -0.639488 11 1 0 2.504937 3.145466 -1.507981 12 6 0 2.175711 1.851265 0.178740 13 1 0 3.061239 1.246242 -0.074762 14 6 0 1.300366 1.405393 1.151510 15 1 0 0.659072 2.105189 1.706934 16 1 0 1.486478 0.448937 1.659678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100013 0.000000 3 H 1.099861 1.856371 0.000000 4 C 1.382745 2.154962 2.156018 0.000000 5 H 2.153356 3.101505 2.481606 1.101295 0.000000 6 H 2.158805 2.489854 3.104319 1.099370 1.858064 7 C 2.118973 2.406175 2.381937 2.903016 3.564831 8 H 2.360369 3.037387 2.292238 2.920173 3.242394 9 H 2.575345 2.549192 2.592990 3.683162 4.374698 10 C 2.715079 2.776998 3.395727 3.054852 3.876017 11 H 3.443209 3.162129 4.157182 3.906364 4.834624 12 C 3.049793 3.344901 3.872963 2.719797 3.399540 13 H 3.905186 4.012836 4.834094 3.449231 4.163222 14 C 2.896276 3.579557 3.562886 2.120912 2.383345 15 H 2.905132 3.796449 3.233506 2.359311 2.291759 16 H 3.681828 4.352063 4.378336 2.581642 2.602629 6 7 8 9 10 6 H 0.000000 7 C 3.589987 0.000000 8 H 3.814075 1.100744 0.000000 9 H 4.357975 1.099394 1.846341 0.000000 10 C 3.355654 1.381342 2.174150 2.153944 0.000000 11 H 4.019449 2.152016 3.117090 2.478784 1.101806 12 C 2.789007 2.420396 2.770774 3.408806 1.397388 13 H 3.176819 3.397282 3.856836 4.284283 2.151527 14 C 2.411783 2.830472 2.684342 3.918669 2.423142 15 H 3.039332 2.673649 2.107955 3.730154 2.764236 16 H 2.557587 3.919036 3.741628 4.998905 3.409553 11 12 13 14 15 11 H 0.000000 12 C 2.151366 0.000000 13 H 2.443489 1.102032 0.000000 14 C 3.398785 1.382502 2.151685 0.000000 15 H 3.850334 2.167960 3.111694 1.099758 0.000000 16 H 4.282825 2.152845 2.474642 1.098945 1.852027 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 1.447074 -0.708544 -0.251213 2 1 0 1.293536 -1.258167 -1.191623 3 1 0 1.975229 -1.267627 0.535026 4 6 0 1.468941 0.674026 -0.253686 5 1 0 2.010368 1.213727 0.539050 6 1 0 1.334880 1.231344 -1.191791 7 6 0 -0.402276 -1.410438 0.508587 8 1 0 -0.091492 -1.058658 1.504228 9 1 0 -0.302108 -2.495706 0.364268 10 6 0 -1.267672 -0.683203 -0.285342 11 1 0 -1.865066 -1.197175 -1.055361 12 6 0 -1.250411 0.714075 -0.282253 13 1 0 -1.838619 1.246158 -1.047351 14 6 0 -0.363874 1.419773 0.509804 15 1 0 -0.063369 1.049106 1.500648 16 1 0 -0.244047 2.502861 0.367530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781224 3.8495997 2.4474155 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 142.1524709567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000613 -0.000453 -0.014748 Ang= 1.69 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) = 0.111708978346 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044218 -0.001228438 -0.001009647 2 1 0.000235603 0.000013719 0.000257230 3 1 -0.000443506 -0.000149120 0.000245644 4 6 -0.000865530 0.000678514 0.000795759 5 1 0.000007952 -0.000285471 -0.000598346 6 1 0.000329725 0.000512961 -0.000169181 7 6 -0.000575797 0.001047408 -0.000608975 8 1 0.001064256 -0.000506878 0.000602194 9 1 0.000459062 -0.000188257 -0.000286108 10 6 -0.000721884 0.000143625 0.000544162 11 1 -0.000059286 0.000162668 -0.000014887 12 6 -0.000586105 -0.001116134 0.000819419 13 1 -0.000085702 -0.000004232 0.000014857 14 6 0.001517551 0.000299589 -0.000946089 15 1 -0.000083360 0.000638824 0.000467853 16 1 -0.000148761 -0.000018778 -0.000113885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517551 RMS 0.000587856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426698 RMS 0.000321316 Search for a saddle point. Step number 15 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18366 0.00705 0.01261 0.01396 0.01541 Eigenvalues --- 0.02060 0.02513 0.02531 0.03089 0.03106 Eigenvalues --- 0.03538 0.04466 0.04493 0.05456 0.06373 Eigenvalues --- 0.08478 0.09164 0.09888 0.10134 0.11786 Eigenvalues --- 0.12161 0.12523 0.14111 0.14744 0.17247 Eigenvalues --- 0.18263 0.19169 0.28149 0.29253 0.32627 Eigenvalues --- 0.33951 0.35054 0.35799 0.36097 0.36230 Eigenvalues --- 0.37853 0.38523 0.39529 0.62141 0.75864 Eigenvalues --- 0.78443 1.05715 Eigenvectors required to have negative eigenvalues: D8 R4 D33 D14 D5 1 -0.26331 -0.25822 0.25641 0.24625 0.22996 R13 D31 R3 D29 D3 1 -0.22838 -0.21390 0.21260 -0.21112 -0.20100 RFO step: Lambda0=6.446327182D-06 Lambda=-6.14016849D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378256 RMS(Int)= 0.00003065 Iteration 2 RMS(Cart)= 0.00004079 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07872 -0.00013 0.00000 0.00141 0.00141 2.08014 R2 2.07844 0.00018 0.00000 0.00050 0.00051 2.07894 R3 2.61301 -0.00075 0.00000 0.00063 0.00064 2.61365 R4 4.54701 -0.00005 0.00000 -0.01401 -0.01402 4.53299 R5 4.33170 0.00066 0.00000 0.01131 0.01132 4.34303 R6 2.08115 -0.00047 0.00000 -0.00396 -0.00395 2.07719 R7 2.07751 -0.00019 0.00000 0.00027 0.00027 2.07778 R8 4.33080 0.00040 0.00000 0.01374 0.01374 4.34453 R9 2.08010 -0.00011 0.00000 0.00000 0.00000 2.08010 R10 2.07755 -0.00006 0.00000 -0.00069 -0.00069 2.07686 R11 2.61036 -0.00044 0.00000 0.00120 0.00120 2.61155 R12 2.08211 0.00001 0.00000 0.00020 0.00020 2.08231 R13 2.64068 0.00037 0.00000 -0.00089 -0.00090 2.63978 R14 2.08254 -0.00007 0.00000 -0.00031 -0.00031 2.08223 R15 2.61255 -0.00143 0.00000 -0.00065 -0.00066 2.61189 R16 2.07824 0.00066 0.00000 0.00250 0.00251 2.08075 R17 2.07671 -0.00006 0.00000 -0.00009 -0.00009 2.07661 A1 2.00885 0.00033 0.00000 0.00335 0.00332 2.01217 A2 2.09470 0.00022 0.00000 -0.00082 -0.00084 2.09386 A3 2.09664 -0.00043 0.00000 0.00145 0.00145 2.09809 A4 1.07687 0.00011 0.00000 0.00317 0.00316 1.08002 A5 1.39281 -0.00020 0.00000 -0.00340 -0.00340 1.38941 A6 2.09034 0.00032 0.00000 0.00368 0.00367 2.09401 A7 2.10189 -0.00060 0.00000 -0.00637 -0.00638 2.09550 A8 2.01059 0.00032 0.00000 -0.00098 -0.00099 2.00959 A9 1.39181 0.00006 0.00000 -0.00499 -0.00497 1.38685 A10 2.00416 0.00009 0.00000 0.00799 0.00799 2.01214 A11 1.47616 0.00002 0.00000 0.00121 0.00118 1.47734 A12 1.57289 -0.00010 0.00000 0.00245 0.00250 1.57539 A13 1.99160 0.00071 0.00000 0.00985 0.00980 2.00140 A14 2.12763 -0.00057 0.00000 -0.01057 -0.01059 2.11705 A15 2.09594 -0.00012 0.00000 -0.00384 -0.00386 2.09208 A16 1.41312 -0.00003 0.00000 -0.00742 -0.00744 1.40569 A17 2.08952 -0.00036 0.00000 -0.00251 -0.00251 2.08701 A18 2.11463 0.00035 0.00000 0.00007 0.00006 2.11469 A19 2.06540 0.00001 0.00000 0.00263 0.00264 2.06805 A20 2.06537 0.00014 0.00000 0.00081 0.00082 2.06619 A21 2.11718 -0.00024 0.00000 -0.00202 -0.00204 2.11513 A22 2.08698 0.00011 0.00000 0.00108 0.00109 2.08808 A23 2.11689 0.00011 0.00000 0.00130 0.00129 2.11818 A24 2.09305 0.00002 0.00000 0.00082 0.00083 2.09387 A25 2.00317 -0.00006 0.00000 -0.00075 -0.00075 2.00243 A26 1.41517 -0.00026 0.00000 -0.00205 -0.00203 1.41315 D1 1.57361 0.00012 0.00000 -0.00211 -0.00213 1.57148 D2 -1.99365 0.00029 0.00000 0.00793 0.00791 -1.98574 D3 -1.98202 0.00006 0.00000 0.00328 0.00330 -1.97873 D4 1.58575 -0.00028 0.00000 -0.00618 -0.00617 1.57957 D5 -2.70303 -0.00007 0.00000 -0.00013 -0.00012 -2.70315 D6 -0.00137 0.00008 0.00000 -0.00986 -0.00985 -0.01122 D7 -0.00854 0.00030 0.00000 0.01083 0.01084 0.00229 D8 2.69313 0.00046 0.00000 0.00110 0.00111 2.69423 D9 -0.25480 0.00048 0.00000 0.01313 0.01314 -0.24166 D10 -2.24608 -0.00032 0.00000 0.00084 0.00085 -2.24523 D11 1.93879 -0.00020 0.00000 0.00503 0.00505 1.94384 D12 0.84172 0.00003 0.00000 0.00591 0.00588 0.84760 D13 -1.57256 -0.00030 0.00000 -0.00523 -0.00525 -1.57781 D14 1.98692 -0.00022 0.00000 0.00540 0.00541 1.99233 D15 -0.84492 -0.00025 0.00000 -0.00391 -0.00392 -0.84885 D16 -0.27552 -0.00023 0.00000 -0.00799 -0.00802 -0.28354 D17 1.38841 0.00019 0.00000 0.00240 0.00246 1.39087 D18 -2.14135 0.00022 0.00000 -0.01053 -0.01051 -2.15186 D19 1.47483 0.00001 0.00000 0.00259 0.00258 1.47741 D20 -1.48714 0.00003 0.00000 0.00107 0.00107 -1.48607 D21 -2.71863 -0.00015 0.00000 0.01040 0.01037 -2.70826 D22 0.60260 -0.00014 0.00000 0.00889 0.00885 0.61145 D23 0.01224 0.00004 0.00000 -0.00048 -0.00046 0.01179 D24 -2.94972 0.00006 0.00000 -0.00199 -0.00197 -2.95169 D25 2.96907 -0.00015 0.00000 -0.00682 -0.00683 2.96224 D26 0.00512 -0.00023 0.00000 -0.00612 -0.00613 -0.00101 D27 0.00469 -0.00009 0.00000 -0.00781 -0.00781 -0.00312 D28 -2.95926 -0.00017 0.00000 -0.00710 -0.00711 -2.96638 D29 -0.60269 0.00010 0.00000 0.00177 0.00176 -0.60092 D30 2.95282 -0.00007 0.00000 -0.00193 -0.00193 2.95089 D31 2.71870 0.00002 0.00000 0.00252 0.00251 2.72121 D32 -0.00898 -0.00016 0.00000 -0.00118 -0.00119 -0.01016 D33 2.14284 -0.00006 0.00000 -0.00037 -0.00037 2.14247 D34 -1.39278 0.00011 0.00000 0.00347 0.00347 -1.38932 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.012771 0.001800 NO RMS Displacement 0.003793 0.001200 NO Predicted change in Energy=-2.756987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687892 2.016324 -0.867534 2 1 0 -0.410357 2.004880 -1.932672 3 1 0 -1.529144 2.676098 -0.608150 4 6 0 -0.374800 0.937738 -0.060354 5 1 0 -0.968842 0.736574 0.842362 6 1 0 0.141667 0.064364 -0.483919 7 6 0 0.657769 3.607939 -0.503220 8 1 0 0.187984 3.745384 0.482704 9 1 0 0.349393 4.338489 -1.264180 10 6 0 1.858949 2.938177 -0.639021 11 1 0 2.505156 3.150627 -1.505909 12 6 0 2.176830 1.850987 0.178494 13 1 0 3.060862 1.244703 -0.076499 14 6 0 1.301914 1.407850 1.152405 15 1 0 0.659900 2.108979 1.707945 16 1 0 1.485125 0.450932 1.660650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100761 0.000000 3 H 1.100130 1.859187 0.000000 4 C 1.383082 2.155373 2.157426 0.000000 5 H 2.154168 3.101825 2.485896 1.099204 0.000000 6 H 2.155337 2.483792 3.102934 1.099512 1.855833 7 C 2.115837 2.398755 2.379481 2.896947 3.563873 8 H 2.362192 3.036677 2.298231 2.914535 3.243538 9 H 2.574051 2.543587 2.592841 3.679506 4.375963 10 C 2.718166 2.773864 3.398354 3.053890 3.877879 11 H 3.448147 3.161499 4.160136 3.909048 4.838459 12 C 3.054201 3.342789 3.877352 2.720641 3.402629 13 H 3.908234 4.009066 4.837324 3.449386 4.164254 14 C 2.899952 3.578550 3.566917 2.122065 2.388110 15 H 2.908302 3.796101 3.236949 2.359935 2.299028 16 H 3.682957 4.349663 4.380027 2.580340 2.602525 6 7 8 9 10 6 H 0.000000 7 C 3.581014 0.000000 8 H 3.806102 1.100743 0.000000 9 H 4.349725 1.099027 1.851872 0.000000 10 C 3.351405 1.381975 2.168404 2.151850 0.000000 11 H 4.019399 2.151130 3.110885 2.473209 1.101913 12 C 2.787956 2.420570 2.763475 3.407125 1.396912 13 H 3.175042 3.397327 3.849616 4.281841 2.151484 14 C 2.414267 2.827792 2.674584 3.916098 2.421032 15 H 3.041921 2.671355 2.098033 3.728359 2.762886 16 H 2.559979 3.915807 3.731426 4.995760 3.408023 11 12 13 14 15 11 H 0.000000 12 C 2.152690 0.000000 13 H 2.446338 1.101869 0.000000 14 C 3.398779 1.382155 2.151912 0.000000 15 H 3.849527 2.169529 3.113813 1.101084 0.000000 16 H 4.284380 2.152997 2.476027 1.098896 1.852661 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 1.461956 -0.684383 -0.250558 2 1 0 1.310894 -1.236497 -1.190784 3 1 0 1.999290 -1.234360 0.536260 4 6 0 1.456114 0.698685 -0.252906 5 1 0 1.991409 1.251519 0.532003 6 1 0 1.311266 1.247292 -1.194701 7 6 0 -0.373170 -1.414824 0.508084 8 1 0 -0.077289 -1.050017 1.503577 9 1 0 -0.258071 -2.498221 0.363640 10 6 0 -1.255933 -0.704921 -0.283510 11 1 0 -1.847378 -1.234040 -1.047996 12 6 0 -1.264348 0.691966 -0.283370 13 1 0 -1.860299 1.212262 -1.050344 14 6 0 -0.391132 1.412911 0.509147 15 1 0 -0.083312 1.048006 1.501356 16 1 0 -0.287433 2.497453 0.365667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3844202 3.8470562 2.4474280 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 142.1649941671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000567 -0.000151 -0.008919 Ang= 1.02 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) = 0.111688714441 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.001040829 -0.000005783 -0.000775102 2 1 -0.000410142 -0.000174482 0.000601940 3 1 -0.000405954 -0.000493523 -0.000002878 4 6 -0.000141330 0.000322673 -0.000655134 5 1 -0.000548917 -0.000149365 0.000561477 6 1 0.000548198 0.000303650 0.000078156 7 6 0.000252701 0.000797415 0.000105806 8 1 0.000170322 -0.000014486 0.000195121 9 1 -0.000113841 -0.000011328 -0.000027007 10 6 -0.000330980 0.000175779 -0.000277407 11 1 0.000008219 -0.000171507 0.000017426 12 6 -0.000496604 -0.000703068 0.000386791 13 1 0.000050015 0.000022996 0.000109866 14 6 -0.000133184 -0.000040152 -0.000326838 15 1 0.000556249 0.000125542 0.000058630 16 1 -0.000045582 0.000015640 -0.000050847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040829 RMS 0.000372185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846480 RMS 0.000276834 Search for a saddle point. Step number 16 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18420 0.00574 0.01254 0.01369 0.01891 Eigenvalues --- 0.02173 0.02234 0.02653 0.03072 0.03205 Eigenvalues --- 0.03525 0.04451 0.04529 0.05495 0.06423 Eigenvalues --- 0.08379 0.09179 0.09908 0.10152 0.11778 Eigenvalues --- 0.12145 0.12604 0.14090 0.14655 0.17233 Eigenvalues --- 0.18168 0.19196 0.28107 0.29265 0.32575 Eigenvalues --- 0.33961 0.35043 0.35830 0.36105 0.36222 Eigenvalues --- 0.37933 0.38636 0.39542 0.62435 0.75862 Eigenvalues --- 0.78427 1.05337 Eigenvectors required to have negative eigenvalues: D8 R4 D33 D14 D5 1 0.26332 0.26076 -0.25088 -0.24632 -0.23405 R13 R3 D31 D29 D3 1 0.22847 -0.21367 0.21007 0.20521 0.20278 RFO step: Lambda0=1.899538619D-07 Lambda=-2.40124551D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00356696 RMS(Int)= 0.00001412 Iteration 2 RMS(Cart)= 0.00001278 RMS(Int)= 0.00000721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08014 -0.00066 0.00000 -0.00061 -0.00060 2.07954 R2 2.07894 0.00009 0.00000 -0.00015 -0.00014 2.07881 R3 2.61365 -0.00038 0.00000 0.00033 0.00033 2.61398 R4 4.53299 -0.00022 0.00000 0.00047 0.00046 4.53345 R5 4.34303 0.00047 0.00000 0.01443 0.01443 4.35746 R6 2.07719 0.00084 0.00000 0.00222 0.00222 2.07941 R7 2.07778 -0.00001 0.00000 -0.00002 -0.00002 2.07775 R8 4.34453 -0.00008 0.00000 0.01222 0.01223 4.35676 R9 2.08010 -0.00008 0.00000 0.00005 0.00004 2.08015 R10 2.07686 0.00004 0.00000 0.00024 0.00024 2.07710 R11 2.61155 -0.00002 0.00000 0.00080 0.00080 2.61236 R12 2.08231 -0.00004 0.00000 -0.00043 -0.00043 2.08188 R13 2.63978 0.00051 0.00000 0.00105 0.00105 2.64083 R14 2.08223 0.00000 0.00000 -0.00010 -0.00010 2.08213 R15 2.61189 -0.00057 0.00000 -0.00036 -0.00036 2.61154 R16 2.08075 -0.00023 0.00000 -0.00076 -0.00077 2.07998 R17 2.07661 -0.00004 0.00000 -0.00035 -0.00035 2.07626 A1 2.01217 0.00005 0.00000 0.00358 0.00356 2.01573 A2 2.09386 0.00015 0.00000 -0.00113 -0.00114 2.09273 A3 2.09809 -0.00027 0.00000 -0.00496 -0.00496 2.09312 A4 1.08002 -0.00009 0.00000 -0.00040 -0.00038 1.07964 A5 1.38941 -0.00013 0.00000 -0.00637 -0.00636 1.38305 A6 2.09401 -0.00014 0.00000 0.00058 0.00058 2.09459 A7 2.09550 -0.00009 0.00000 -0.00092 -0.00092 2.09458 A8 2.00959 0.00028 0.00000 0.00102 0.00102 2.01061 A9 1.38685 -0.00020 0.00000 -0.00210 -0.00210 1.38475 A10 2.01214 0.00016 0.00000 0.00036 0.00035 2.01250 A11 1.47734 0.00016 0.00000 -0.00147 -0.00147 1.47587 A12 1.57539 -0.00072 0.00000 -0.00256 -0.00255 1.57283 A13 2.00140 -0.00005 0.00000 -0.00368 -0.00368 1.99771 A14 2.11705 0.00007 0.00000 0.00316 0.00315 2.12020 A15 2.09208 0.00018 0.00000 0.00211 0.00211 2.09420 A16 1.40569 -0.00022 0.00000 0.00069 0.00069 1.40638 A17 2.08701 0.00017 0.00000 0.00158 0.00159 2.08859 A18 2.11469 -0.00011 0.00000 -0.00168 -0.00168 2.11301 A19 2.06805 -0.00008 0.00000 -0.00002 -0.00002 2.06803 A20 2.06619 0.00002 0.00000 0.00026 0.00026 2.06645 A21 2.11513 0.00007 0.00000 -0.00111 -0.00111 2.11402 A22 2.08808 -0.00006 0.00000 0.00097 0.00097 2.08904 A23 2.11818 -0.00024 0.00000 -0.00383 -0.00383 2.11435 A24 2.09387 0.00009 0.00000 0.00155 0.00155 2.09542 A25 2.00243 0.00010 0.00000 0.00193 0.00192 2.00435 A26 1.41315 -0.00085 0.00000 -0.00419 -0.00418 1.40897 D1 1.57148 0.00025 0.00000 0.00910 0.00912 1.58060 D2 -1.98574 0.00000 0.00000 0.00168 0.00168 -1.98406 D3 -1.97873 -0.00027 0.00000 -0.00328 -0.00331 -1.98204 D4 1.57957 -0.00012 0.00000 0.00317 0.00315 1.58272 D5 -2.70315 0.00022 0.00000 -0.00303 -0.00304 -2.70619 D6 -0.01122 0.00041 0.00000 -0.00107 -0.00108 -0.01229 D7 0.00229 0.00004 0.00000 -0.00874 -0.00873 -0.00644 D8 2.69423 0.00023 0.00000 -0.00677 -0.00676 2.68747 D9 -0.24166 0.00004 0.00000 0.00319 0.00319 -0.23847 D10 -2.24523 0.00001 0.00000 0.00794 0.00794 -2.23729 D11 1.94384 -0.00024 0.00000 0.00547 0.00547 1.94931 D12 0.84760 -0.00014 0.00000 -0.00331 -0.00331 0.84429 D13 -1.57781 -0.00034 0.00000 -0.00077 -0.00076 -1.57857 D14 1.99233 -0.00044 0.00000 -0.00217 -0.00216 1.99017 D15 -0.84885 0.00001 0.00000 -0.00117 -0.00116 -0.85001 D16 -0.28354 -0.00004 0.00000 0.00021 0.00022 -0.28332 D17 1.39087 0.00020 0.00000 -0.00332 -0.00331 1.38756 D18 -2.15186 0.00075 0.00000 0.00125 0.00126 -2.15060 D19 1.47741 -0.00008 0.00000 -0.00035 -0.00034 1.47707 D20 -1.48607 0.00006 0.00000 0.00036 0.00037 -1.48570 D21 -2.70826 -0.00037 0.00000 -0.00058 -0.00058 -2.70884 D22 0.61145 -0.00022 0.00000 0.00012 0.00012 0.61157 D23 0.01179 0.00016 0.00000 0.00295 0.00296 0.01475 D24 -2.95169 0.00031 0.00000 0.00366 0.00367 -2.94802 D25 2.96224 -0.00010 0.00000 -0.00190 -0.00190 2.96034 D26 -0.00101 -0.00025 0.00000 -0.00277 -0.00276 -0.00377 D27 -0.00312 0.00002 0.00000 -0.00137 -0.00136 -0.00448 D28 -2.96638 -0.00013 0.00000 -0.00223 -0.00222 -2.96860 D29 -0.60092 -0.00004 0.00000 -0.00132 -0.00132 -0.60224 D30 2.95089 0.00007 0.00000 -0.00076 -0.00077 2.95012 D31 2.72121 -0.00020 0.00000 -0.00212 -0.00211 2.71910 D32 -0.01016 -0.00008 0.00000 -0.00156 -0.00156 -0.01172 D33 2.14247 0.00016 0.00000 0.00262 0.00261 2.14508 D34 -1.38932 0.00006 0.00000 0.00209 0.00209 -1.38723 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.011438 0.001800 NO RMS Displacement 0.003565 0.001200 NO Predicted change in Energy=-1.192132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686772 2.017088 -0.869150 2 1 0 -0.405257 2.004016 -1.932897 3 1 0 -1.533769 2.670045 -0.611529 4 6 0 -0.375322 0.939231 -0.060061 5 1 0 -0.970661 0.739108 0.843462 6 1 0 0.142468 0.066068 -0.482413 7 6 0 0.658545 3.607743 -0.500564 8 1 0 0.186959 3.744564 0.484612 9 1 0 0.345697 4.337911 -1.260245 10 6 0 1.860192 2.938475 -0.638964 11 1 0 2.506326 3.151439 -1.505490 12 6 0 2.177171 1.849284 0.177190 13 1 0 3.059629 1.241480 -0.079408 14 6 0 1.302212 1.408454 1.151841 15 1 0 0.665866 2.114385 1.707016 16 1 0 1.481230 0.450752 1.659702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100445 0.000000 3 H 1.100057 1.860953 0.000000 4 C 1.383258 2.154571 2.154492 0.000000 5 H 2.155660 3.102877 2.482461 1.100379 0.000000 6 H 2.154921 2.481844 3.099538 1.099500 1.857414 7 C 2.115636 2.398998 2.387012 2.895492 3.562272 8 H 2.362256 3.037200 2.305867 2.912512 3.240622 9 H 2.570052 2.542334 2.595188 3.675777 4.371472 10 C 2.718265 2.771233 3.404670 3.054443 3.879244 11 H 3.447833 3.158571 4.165726 3.909862 4.840079 12 C 3.053712 3.338464 3.881598 2.720240 3.403713 13 H 3.906505 4.002789 4.839758 3.448277 4.165010 14 C 2.900155 3.575718 3.569857 2.122027 2.389367 15 H 2.911310 3.795847 3.243887 2.363815 2.305500 16 H 3.680861 4.344909 4.378810 2.577399 2.600225 6 7 8 9 10 6 H 0.000000 7 C 3.579123 0.000000 8 H 3.803742 1.100766 0.000000 9 H 4.346834 1.099152 1.849806 0.000000 10 C 3.350493 1.382400 2.170694 2.153626 0.000000 11 H 4.019207 2.152298 3.113160 2.477131 1.101686 12 C 2.784772 2.420279 2.765418 3.407899 1.397469 13 H 3.170778 3.397319 3.851724 4.283420 2.152102 14 C 2.412011 2.825176 2.673274 3.913412 2.420596 15 H 3.043542 2.665254 2.093109 3.721721 2.758470 16 H 2.555176 3.912818 3.728964 4.992547 3.408261 11 12 13 14 15 11 H 0.000000 12 C 2.152989 0.000000 13 H 2.446998 1.101817 0.000000 14 C 3.398425 1.381965 2.152293 0.000000 15 H 3.844863 2.166723 3.111812 1.100679 0.000000 16 H 4.285204 2.153618 2.478124 1.098710 1.853303 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 1.463425 -0.680553 -0.252396 2 1 0 1.310631 -1.229894 -1.193596 3 1 0 2.010726 -1.225931 0.530643 4 6 0 1.453977 0.702672 -0.251887 5 1 0 1.988419 1.256426 0.534600 6 1 0 1.305538 1.251944 -1.192721 7 6 0 -0.368747 -1.414328 0.509597 8 1 0 -0.071826 -1.049207 1.504690 9 1 0 -0.245822 -2.497209 0.366798 10 6 0 -1.254514 -0.708958 -0.283435 11 1 0 -1.844536 -1.240028 -1.047339 12 6 0 -1.266027 0.688462 -0.284703 13 1 0 -1.861839 1.206902 -1.052966 14 6 0 -0.395831 1.410718 0.509610 15 1 0 -0.093346 1.043790 1.502264 16 1 0 -0.291640 2.495128 0.366909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869066 3.8455733 2.4487831 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 142.1699282367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000056 -0.000087 -0.001552 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111678871430 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.000896140 -0.000349402 -0.000231968 2 1 -0.000507486 -0.000000640 0.000416397 3 1 -0.000120326 0.000046099 -0.000229702 4 6 -0.000021493 0.000136866 0.000071952 5 1 -0.000133939 -0.000015418 -0.000177870 6 1 0.000476029 0.000203373 0.000174665 7 6 -0.000204399 0.000604563 -0.000352978 8 1 0.000438318 -0.000173186 0.000289078 9 1 0.000261986 0.000021142 -0.000092420 10 6 -0.000719956 -0.000153458 0.000351760 11 1 -0.000038212 -0.000083485 -0.000049736 12 6 -0.000251725 -0.000123166 -0.000242643 13 1 0.000032121 0.000025448 0.000092465 14 6 -0.000291974 -0.000182916 -0.000386986 15 1 0.000130940 0.000033275 0.000321885 16 1 0.000053974 0.000010906 0.000046100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896140 RMS 0.000288196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900145 RMS 0.000240938 Search for a saddle point. Step number 17 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18486 0.00493 0.01040 0.01357 0.01895 Eigenvalues --- 0.02239 0.02463 0.02639 0.03081 0.03410 Eigenvalues --- 0.03800 0.04450 0.04644 0.05470 0.06516 Eigenvalues --- 0.08425 0.09211 0.09929 0.10187 0.11786 Eigenvalues --- 0.12175 0.12642 0.14089 0.14740 0.17228 Eigenvalues --- 0.18139 0.19199 0.28066 0.29348 0.32724 Eigenvalues --- 0.33966 0.35048 0.35866 0.36116 0.36221 Eigenvalues --- 0.37964 0.38768 0.39533 0.62338 0.75895 Eigenvalues --- 0.78572 1.05019 Eigenvectors required to have negative eigenvalues: D8 R4 D33 D14 D5 1 -0.26887 -0.26700 0.24730 0.24644 0.23185 R13 R3 D31 D3 D29 1 -0.22871 0.21464 -0.20641 -0.20559 -0.20010 RFO step: Lambda0=1.306972137D-07 Lambda=-1.69339174D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00354064 RMS(Int)= 0.00001325 Iteration 2 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07954 -0.00042 0.00000 -0.00110 -0.00110 2.07844 R2 2.07881 0.00016 0.00000 -0.00023 -0.00022 2.07859 R3 2.61398 -0.00005 0.00000 -0.00010 -0.00010 2.61388 R4 4.53345 -0.00038 0.00000 -0.00347 -0.00346 4.52999 R5 4.35746 0.00032 0.00000 0.01837 0.01837 4.37583 R6 2.07941 0.00013 0.00000 -0.00084 -0.00084 2.07857 R7 2.07775 0.00000 0.00000 0.00046 0.00046 2.07822 R8 4.35676 -0.00033 0.00000 0.01868 0.01868 4.37545 R9 2.08015 -0.00011 0.00000 0.00047 0.00047 2.08062 R10 2.07710 0.00000 0.00000 -0.00025 -0.00025 2.07685 R11 2.61236 -0.00056 0.00000 -0.00064 -0.00064 2.61172 R12 2.08188 0.00000 0.00000 0.00010 0.00010 2.08198 R13 2.64083 -0.00008 0.00000 -0.00022 -0.00022 2.64061 R14 2.08213 -0.00001 0.00000 0.00000 0.00000 2.08213 R15 2.61154 -0.00015 0.00000 0.00071 0.00071 2.61225 R16 2.07998 0.00006 0.00000 0.00038 0.00038 2.08036 R17 2.07626 0.00002 0.00000 0.00029 0.00029 2.07655 A1 2.01573 -0.00022 0.00000 -0.00304 -0.00305 2.01268 A2 2.09273 0.00002 0.00000 0.00044 0.00044 2.09317 A3 2.09312 0.00015 0.00000 0.00398 0.00398 2.09710 A4 1.07964 -0.00008 0.00000 0.00287 0.00286 1.08250 A5 1.38305 -0.00013 0.00000 -0.00284 -0.00284 1.38020 A6 2.09459 -0.00011 0.00000 -0.00047 -0.00047 2.09412 A7 2.09458 0.00005 0.00000 0.00169 0.00169 2.09627 A8 2.01061 0.00005 0.00000 -0.00171 -0.00171 2.00890 A9 1.38475 -0.00010 0.00000 -0.00220 -0.00220 1.38255 A10 2.01250 0.00025 0.00000 0.00516 0.00515 2.01765 A11 1.47587 0.00024 0.00000 0.00142 0.00140 1.47727 A12 1.57283 -0.00069 0.00000 -0.00215 -0.00214 1.57069 A13 1.99771 0.00018 0.00000 0.00279 0.00278 2.00049 A14 2.12020 -0.00008 0.00000 -0.00456 -0.00457 2.11563 A15 2.09420 0.00000 0.00000 0.00028 0.00028 2.09447 A16 1.40638 -0.00034 0.00000 -0.00744 -0.00745 1.39893 A17 2.08859 -0.00007 0.00000 0.00173 0.00173 2.09032 A18 2.11301 0.00016 0.00000 -0.00075 -0.00076 2.11225 A19 2.06803 -0.00010 0.00000 -0.00170 -0.00170 2.06633 A20 2.06645 -0.00001 0.00000 -0.00001 -0.00001 2.06644 A21 2.11402 0.00010 0.00000 0.00029 0.00029 2.11431 A22 2.08904 -0.00008 0.00000 0.00011 0.00011 2.08915 A23 2.11435 -0.00004 0.00000 0.00167 0.00167 2.11602 A24 2.09542 0.00001 0.00000 -0.00085 -0.00085 2.09457 A25 2.00435 -0.00001 0.00000 -0.00186 -0.00186 2.00249 A26 1.40897 -0.00090 0.00000 -0.00431 -0.00430 1.40466 D1 1.58060 0.00003 0.00000 -0.00193 -0.00192 1.57868 D2 -1.98406 -0.00004 0.00000 0.00241 0.00241 -1.98165 D3 -1.98204 -0.00021 0.00000 0.00146 0.00147 -1.98056 D4 1.58272 -0.00010 0.00000 -0.00195 -0.00194 1.58078 D5 -2.70619 0.00046 0.00000 -0.00094 -0.00095 -2.70714 D6 -0.01229 0.00044 0.00000 -0.00263 -0.00264 -0.01493 D7 -0.00644 0.00030 0.00000 0.00184 0.00184 -0.00459 D8 2.68747 0.00027 0.00000 0.00015 0.00015 2.68762 D9 -0.23847 0.00009 0.00000 0.00797 0.00799 -0.23047 D10 -2.23729 -0.00026 0.00000 0.00363 0.00363 -2.23366 D11 1.94931 -0.00032 0.00000 0.00319 0.00319 1.95251 D12 0.84429 0.00016 0.00000 0.00762 0.00761 0.85190 D13 -1.57857 -0.00029 0.00000 -0.00474 -0.00475 -1.58332 D14 1.99017 -0.00028 0.00000 -0.00395 -0.00396 1.98621 D15 -0.85001 0.00023 0.00000 0.00515 0.00514 -0.84487 D16 -0.28332 -0.00018 0.00000 -0.00575 -0.00575 -0.28906 D17 1.38756 0.00033 0.00000 0.00003 0.00005 1.38761 D18 -2.15060 0.00061 0.00000 -0.00376 -0.00375 -2.15436 D19 1.47707 -0.00004 0.00000 -0.00266 -0.00267 1.47440 D20 -1.48570 0.00007 0.00000 0.00226 0.00226 -1.48344 D21 -2.70884 -0.00025 0.00000 0.00050 0.00049 -2.70835 D22 0.61157 -0.00014 0.00000 0.00542 0.00543 0.61700 D23 0.01475 0.00009 0.00000 -0.00304 -0.00304 0.01171 D24 -2.94802 0.00019 0.00000 0.00189 0.00190 -2.94613 D25 2.96034 -0.00007 0.00000 -0.00262 -0.00262 2.95772 D26 -0.00377 -0.00016 0.00000 -0.00512 -0.00512 -0.00889 D27 -0.00448 0.00003 0.00000 0.00191 0.00191 -0.00258 D28 -2.96860 -0.00006 0.00000 -0.00059 -0.00059 -2.96919 D29 -0.60224 -0.00006 0.00000 -0.00220 -0.00220 -0.60445 D30 2.95012 0.00005 0.00000 0.00116 0.00117 2.95129 D31 2.71910 -0.00016 0.00000 -0.00472 -0.00472 2.71437 D32 -0.01172 -0.00005 0.00000 -0.00135 -0.00135 -0.01308 D33 2.14508 -0.00004 0.00000 -0.00032 -0.00031 2.14476 D34 -1.38723 -0.00014 0.00000 -0.00335 -0.00335 -1.39058 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.014227 0.001800 NO RMS Displacement 0.003541 0.001200 NO Predicted change in Energy=-8.414603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686875 2.015499 -0.870143 2 1 0 -0.400378 2.003521 -1.931967 3 1 0 -1.534740 2.669677 -0.619058 4 6 0 -0.375969 0.938908 -0.059255 5 1 0 -0.974653 0.738097 0.841360 6 1 0 0.144632 0.065259 -0.477768 7 6 0 0.657686 3.608395 -0.499735 8 1 0 0.191589 3.744480 0.488430 9 1 0 0.343989 4.339005 -1.258450 10 6 0 1.859420 2.940157 -0.638969 11 1 0 2.505181 3.150937 -1.506375 12 6 0 2.175347 1.849234 0.175074 13 1 0 3.056602 1.240440 -0.083297 14 6 0 1.301826 1.409651 1.152108 15 1 0 0.669842 2.115686 1.712508 16 1 0 1.481015 0.451099 1.658640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099861 0.000000 3 H 1.099940 1.858567 0.000000 4 C 1.383203 2.154309 2.156779 0.000000 5 H 2.154951 3.102005 2.485462 1.099934 0.000000 6 H 2.156107 2.483665 3.102136 1.099745 1.856235 7 C 2.117159 2.397167 2.387920 2.896312 3.563941 8 H 2.367868 3.039686 2.315587 2.914330 3.243920 9 H 2.571409 2.542084 2.593280 3.676557 4.372020 10 C 2.718833 2.766915 3.404978 3.055819 3.882320 11 H 3.447207 3.152771 4.164121 3.910020 4.841787 12 C 3.051629 3.331334 3.881819 2.718973 3.406033 13 H 3.903007 3.993818 4.838407 3.445873 4.166335 14 C 2.900256 3.572352 3.573626 2.122262 2.393722 15 H 2.919042 3.800020 3.256269 2.370163 2.315386 16 H 3.679923 4.340750 4.382325 2.576336 2.603962 6 7 8 9 10 6 H 0.000000 7 C 3.580156 0.000000 8 H 3.804262 1.101016 0.000000 9 H 4.349035 1.099020 1.851561 0.000000 10 C 3.351347 1.382061 2.167862 2.153383 0.000000 11 H 4.018910 2.153098 3.111953 2.478653 1.101739 12 C 2.780750 2.419361 2.761421 3.407025 1.397351 13 H 3.164842 3.396385 3.847777 4.282564 2.151989 14 C 2.408938 2.824531 2.669180 3.912717 2.421016 15 H 3.045883 2.668772 2.092860 3.725039 2.761212 16 H 2.549320 3.912156 3.725368 4.991798 3.408461 11 12 13 14 15 11 H 0.000000 12 C 2.151858 0.000000 13 H 2.445244 1.101815 0.000000 14 C 3.398187 1.382341 2.152694 0.000000 15 H 3.847261 2.168235 3.112489 1.100880 0.000000 16 H 4.284315 2.153565 2.477877 1.098865 1.852499 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 1.458102 -0.691931 -0.253198 2 1 0 1.296043 -1.238598 -1.193722 3 1 0 2.001315 -1.246848 0.525811 4 6 0 1.460228 0.691268 -0.250479 5 1 0 2.002478 1.238598 0.534537 6 1 0 1.314182 1.244996 -1.189358 7 6 0 -0.380904 -1.411041 0.510543 8 1 0 -0.086685 -1.044834 1.506316 9 1 0 -0.266484 -2.494899 0.369099 10 6 0 -1.260554 -0.699524 -0.283213 11 1 0 -1.853383 -1.224523 -1.049215 12 6 0 -1.258494 0.697821 -0.286855 13 1 0 -1.847803 1.220702 -1.057118 14 6 0 -0.384722 1.413487 0.510147 15 1 0 -0.090567 1.048022 1.506062 16 1 0 -0.271037 2.496896 0.365910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3859735 3.8449568 2.4493214 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 142.1658316255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000035 0.000266 0.004104 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111674225788 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.001151617 -0.000145096 -0.000092837 2 1 -0.000370207 -0.000179369 -0.000046381 3 1 -0.000138621 -0.000097480 0.000135063 4 6 -0.000007241 0.000268663 -0.000025926 5 1 -0.000140616 0.000069322 0.000211998 6 1 0.000358015 0.000388886 0.000016904 7 6 -0.000166112 0.000974991 0.000103599 8 1 0.000014737 -0.000194485 -0.000064504 9 1 0.000139736 0.000041642 -0.000033137 10 6 -0.000481019 -0.000746356 -0.000172032 11 1 -0.000101770 0.000087280 -0.000052044 12 6 -0.000296072 -0.000124627 0.000505505 13 1 -0.000025413 -0.000026847 0.000084236 14 6 -0.000038182 -0.000274567 -0.000448061 15 1 0.000045226 -0.000064236 -0.000116182 16 1 0.000055924 0.000022280 -0.000006201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001151617 RMS 0.000308108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791445 RMS 0.000241195 Search for a saddle point. Step number 18 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18504 0.00528 0.01177 0.01365 0.01938 Eigenvalues --- 0.02320 0.02455 0.02798 0.03083 0.03428 Eigenvalues --- 0.03732 0.04448 0.04666 0.05448 0.06521 Eigenvalues --- 0.08386 0.09270 0.09958 0.10190 0.11781 Eigenvalues --- 0.12179 0.12670 0.14137 0.14753 0.17178 Eigenvalues --- 0.18158 0.19188 0.28041 0.29353 0.32664 Eigenvalues --- 0.33973 0.35034 0.35866 0.36118 0.36222 Eigenvalues --- 0.37974 0.38804 0.39523 0.62259 0.75905 Eigenvalues --- 0.78589 1.04918 Eigenvectors required to have negative eigenvalues: D8 R4 D33 D14 D5 1 -0.27213 -0.26917 0.24534 0.24440 0.23188 R13 R3 D31 D3 D29 1 -0.22930 0.21495 -0.20714 -0.20550 -0.19880 RFO step: Lambda0=6.377178620D-08 Lambda=-1.15374770D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200516 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07844 -0.00006 0.00000 0.00035 0.00035 2.07878 R2 2.07859 0.00024 0.00000 0.00029 0.00029 2.07888 R3 2.61388 -0.00029 0.00000 0.00008 0.00008 2.61396 R4 4.52999 -0.00028 0.00000 0.00041 0.00041 4.53040 R5 4.37583 0.00001 0.00000 0.00526 0.00526 4.38109 R6 2.07857 0.00038 0.00000 0.00068 0.00068 2.07925 R7 2.07822 -0.00015 0.00000 -0.00041 -0.00041 2.07781 R8 4.37545 -0.00053 0.00000 0.00067 0.00067 4.37612 R9 2.08062 -0.00018 0.00000 -0.00037 -0.00037 2.08025 R10 2.07685 0.00001 0.00000 0.00003 0.00003 2.07688 R11 2.61172 -0.00004 0.00000 0.00061 0.00061 2.61233 R12 2.08198 0.00000 0.00000 -0.00002 -0.00002 2.08196 R13 2.64061 0.00021 0.00000 0.00030 0.00031 2.64092 R14 2.08213 -0.00003 0.00000 -0.00006 -0.00006 2.08207 R15 2.61225 -0.00058 0.00000 -0.00053 -0.00053 2.61172 R16 2.08036 -0.00003 0.00000 0.00021 0.00021 2.08057 R17 2.07655 -0.00001 0.00000 -0.00020 -0.00020 2.07635 A1 2.01268 -0.00002 0.00000 0.00112 0.00112 2.01380 A2 2.09317 0.00003 0.00000 -0.00051 -0.00051 2.09266 A3 2.09710 -0.00010 0.00000 -0.00214 -0.00214 2.09497 A4 1.08250 -0.00024 0.00000 -0.00136 -0.00136 1.08114 A5 1.38020 -0.00016 0.00000 -0.00320 -0.00319 1.37701 A6 2.09412 -0.00006 0.00000 0.00054 0.00054 2.09466 A7 2.09627 -0.00023 0.00000 -0.00199 -0.00199 2.09428 A8 2.00890 0.00026 0.00000 0.00202 0.00202 2.01092 A9 1.38255 -0.00026 0.00000 -0.00113 -0.00113 1.38141 A10 2.01765 0.00029 0.00000 0.00060 0.00060 2.01825 A11 1.47727 0.00021 0.00000 0.00175 0.00175 1.47902 A12 1.57069 -0.00079 0.00000 -0.00326 -0.00326 1.56743 A13 2.00049 0.00004 0.00000 -0.00065 -0.00065 1.99984 A14 2.11563 0.00004 0.00000 0.00168 0.00168 2.11731 A15 2.09447 0.00006 0.00000 -0.00069 -0.00069 2.09379 A16 1.39893 -0.00021 0.00000 -0.00022 -0.00023 1.39871 A17 2.09032 -0.00023 0.00000 -0.00219 -0.00219 2.08813 A18 2.11225 0.00015 0.00000 0.00072 0.00072 2.11296 A19 2.06633 0.00008 0.00000 0.00207 0.00207 2.06839 A20 2.06644 0.00005 0.00000 0.00070 0.00070 2.06714 A21 2.11431 0.00006 0.00000 -0.00045 -0.00045 2.11386 A22 2.08915 -0.00011 0.00000 -0.00061 -0.00061 2.08854 A23 2.11602 -0.00025 0.00000 -0.00145 -0.00145 2.11458 A24 2.09457 0.00006 0.00000 0.00044 0.00044 2.09501 A25 2.00249 0.00014 0.00000 0.00088 0.00088 2.00337 A26 1.40466 -0.00067 0.00000 0.00074 0.00075 1.40541 D1 1.57868 0.00016 0.00000 0.00436 0.00436 1.58304 D2 -1.98165 -0.00008 0.00000 0.00009 0.00009 -1.98156 D3 -1.98056 -0.00027 0.00000 -0.00293 -0.00293 -1.98349 D4 1.58078 -0.00006 0.00000 0.00093 0.00092 1.58171 D5 -2.70714 0.00040 0.00000 -0.00013 -0.00013 -2.70727 D6 -0.01493 0.00038 0.00000 0.00183 0.00183 -0.01310 D7 -0.00459 0.00016 0.00000 -0.00380 -0.00380 -0.00839 D8 2.68762 0.00015 0.00000 -0.00185 -0.00185 2.68577 D9 -0.23047 0.00003 0.00000 0.00186 0.00187 -0.22861 D10 -2.23366 -0.00016 0.00000 0.00167 0.00167 -2.23198 D11 1.95251 -0.00029 0.00000 0.00211 0.00211 1.95462 D12 0.85190 -0.00007 0.00000 -0.00085 -0.00085 0.85106 D13 -1.58332 -0.00041 0.00000 -0.00169 -0.00168 -1.58500 D14 1.98621 -0.00028 0.00000 -0.00258 -0.00258 1.98364 D15 -0.84487 -0.00001 0.00000 -0.00054 -0.00054 -0.84540 D16 -0.28906 -0.00009 0.00000 -0.00058 -0.00058 -0.28964 D17 1.38761 0.00033 0.00000 0.00152 0.00152 1.38912 D18 -2.15436 0.00072 0.00000 0.00222 0.00222 -2.15213 D19 1.47440 -0.00004 0.00000 0.00095 0.00095 1.47534 D20 -1.48344 -0.00008 0.00000 -0.00310 -0.00310 -1.48653 D21 -2.70835 -0.00023 0.00000 -0.00001 -0.00001 -2.70836 D22 0.61700 -0.00026 0.00000 -0.00406 -0.00405 0.61295 D23 0.01171 0.00018 0.00000 0.00078 0.00078 0.01249 D24 -2.94613 0.00014 0.00000 -0.00327 -0.00327 -2.94939 D25 2.95772 -0.00001 0.00000 0.00059 0.00059 2.95831 D26 -0.00889 -0.00003 0.00000 0.00297 0.00297 -0.00592 D27 -0.00258 -0.00002 0.00000 -0.00297 -0.00297 -0.00555 D28 -2.96919 -0.00004 0.00000 -0.00059 -0.00059 -2.96978 D29 -0.60445 -0.00005 0.00000 -0.00061 -0.00061 -0.60506 D30 2.95129 0.00004 0.00000 -0.00044 -0.00044 2.95085 D31 2.71437 -0.00009 0.00000 0.00167 0.00167 2.71604 D32 -0.01308 0.00001 0.00000 0.00184 0.00184 -0.01124 D33 2.14476 0.00004 0.00000 -0.00103 -0.00103 2.14373 D34 -1.39058 -0.00007 0.00000 -0.00125 -0.00125 -1.39183 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.005557 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-5.735820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685799 2.016301 -0.871131 2 1 0 -0.397583 2.002627 -1.932660 3 1 0 -1.536595 2.667619 -0.621852 4 6 0 -0.376138 0.940509 -0.058633 5 1 0 -0.975853 0.740291 0.841866 6 1 0 0.146368 0.068200 -0.476994 7 6 0 0.657143 3.608317 -0.498518 8 1 0 0.190238 3.744044 0.489097 9 1 0 0.344585 4.340220 -1.256478 10 6 0 1.858110 2.938399 -0.639480 11 1 0 2.502296 3.151516 -1.507470 12 6 0 2.175622 1.848178 0.175165 13 1 0 3.055967 1.238416 -0.083896 14 6 0 1.302759 1.408723 1.152452 15 1 0 0.671236 2.116014 1.712008 16 1 0 1.482157 0.450671 1.659625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100045 0.000000 3 H 1.100095 1.859511 0.000000 4 C 1.383247 2.154190 2.155641 0.000000 5 H 2.155619 3.102560 2.484250 1.100292 0.000000 6 H 2.154749 2.481301 3.100053 1.099528 1.857546 7 C 2.115857 2.397385 2.390107 2.894541 3.562145 8 H 2.367015 3.040226 2.318373 2.912147 3.241412 9 H 2.571144 2.544087 2.595994 3.675910 4.371052 10 C 2.715769 2.763356 3.405534 3.053001 3.880388 11 H 3.443485 3.148020 4.163066 3.908077 4.840548 12 C 3.051349 3.329890 3.884234 2.718455 3.406419 13 H 3.902007 3.991110 4.839799 3.445103 4.166622 14 C 2.901448 3.572366 3.576997 2.122414 2.394856 15 H 2.919605 3.799847 3.259707 2.369382 2.315742 16 H 3.681841 4.341255 4.385529 2.577908 2.606611 6 7 8 9 10 6 H 0.000000 7 C 3.576840 0.000000 8 H 3.800933 1.100820 0.000000 9 H 4.347073 1.099035 1.851021 0.000000 10 C 3.345819 1.382383 2.168997 2.153265 0.000000 11 H 4.014862 2.152032 3.111749 2.476234 1.101727 12 C 2.776959 2.420272 2.763080 3.407723 1.397513 13 H 3.160649 3.397455 3.849532 4.283425 2.152551 14 C 2.406103 2.825019 2.670481 3.913402 2.420608 15 H 3.043149 2.667132 2.092213 3.723668 2.759436 16 H 2.548677 3.912666 3.726325 4.992626 3.408227 11 12 13 14 15 11 H 0.000000 12 C 2.153293 0.000000 13 H 2.448074 1.101785 0.000000 14 C 3.398735 1.382063 2.152046 0.000000 15 H 3.845788 2.167210 3.111654 1.100993 0.000000 16 H 4.285527 2.153494 2.477355 1.098759 1.853025 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 1.464254 -0.677230 -0.254260 2 1 0 1.306749 -1.223883 -1.195781 3 1 0 2.017620 -1.225557 0.522486 4 6 0 1.452087 0.705956 -0.249667 5 1 0 1.989407 1.258499 0.535589 6 1 0 1.297461 1.257389 -1.188269 7 6 0 -0.364980 -1.414548 0.511973 8 1 0 -0.073481 -1.045246 1.507186 9 1 0 -0.240416 -2.497443 0.371608 10 6 0 -1.251126 -0.712599 -0.283637 11 1 0 -1.837727 -1.246624 -1.048174 12 6 0 -1.266029 0.684831 -0.287049 13 1 0 -1.860004 1.201329 -1.057992 14 6 0 -0.400495 1.410247 0.509646 15 1 0 -0.102810 1.046761 1.505360 16 1 0 -0.299066 2.494836 0.365946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3844883 3.8482125 2.4506343 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 142.1758821028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000113 -0.000079 -0.005363 Ang= 0.61 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) = 0.111667417302 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000890177 -0.000023120 -0.000062043 2 1 -0.000440879 -0.000101055 0.000076461 3 1 0.000035771 0.000048603 0.000005550 4 6 0.000131208 0.000142499 0.000170727 5 1 0.000030045 0.000074978 -0.000068550 6 1 0.000292879 0.000088480 0.000084506 7 6 -0.000164905 0.000555906 -0.000089399 8 1 0.000097012 -0.000186523 0.000083639 9 1 0.000115390 0.000025048 -0.000067469 10 6 -0.000416734 -0.000384267 0.000211736 11 1 -0.000002606 -0.000128717 -0.000011829 12 6 -0.000276309 0.000065335 -0.000213800 13 1 0.000054472 0.000065979 0.000038705 14 6 -0.000409161 -0.000053417 -0.000153019 15 1 0.000052812 -0.000176848 -0.000010801 16 1 0.000010827 -0.000012878 0.000005586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890177 RMS 0.000221249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791812 RMS 0.000204409 Search for a saddle point. Step number 19 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18834 0.00790 0.01195 0.01547 0.01968 Eigenvalues --- 0.02260 0.02452 0.02806 0.03107 0.03389 Eigenvalues --- 0.03859 0.04440 0.04720 0.05420 0.06532 Eigenvalues --- 0.08566 0.09322 0.09947 0.10225 0.11806 Eigenvalues --- 0.12175 0.12838 0.13919 0.14705 0.17006 Eigenvalues --- 0.18138 0.19187 0.28041 0.29590 0.32816 Eigenvalues --- 0.33974 0.35028 0.35888 0.36114 0.36222 Eigenvalues --- 0.38013 0.38813 0.39451 0.61316 0.75885 Eigenvalues --- 0.78622 1.03287 Eigenvectors required to have negative eigenvalues: D8 R4 D33 R13 D3 1 -0.28802 -0.27032 0.23079 -0.23019 -0.22948 D5 R3 D14 D29 D31 1 0.22787 0.21684 0.21557 -0.20149 -0.19401 RFO step: Lambda0=1.188567764D-06 Lambda=-9.25993655D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00296989 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07878 -0.00017 0.00000 -0.00036 -0.00036 2.07842 R2 2.07888 0.00014 0.00000 0.00013 0.00013 2.07901 R3 2.61396 -0.00001 0.00000 -0.00016 -0.00016 2.61379 R4 4.53040 -0.00029 0.00000 0.00223 0.00223 4.53263 R5 4.38109 0.00001 0.00000 0.01004 0.01004 4.39113 R6 2.07925 0.00010 0.00000 -0.00013 -0.00013 2.07912 R7 2.07781 0.00004 0.00000 0.00024 0.00024 2.07805 R8 4.37612 -0.00054 0.00000 0.00292 0.00292 4.37904 R9 2.08025 -0.00009 0.00000 0.00000 0.00000 2.08024 R10 2.07688 0.00003 0.00000 -0.00005 -0.00005 2.07682 R11 2.61233 -0.00028 0.00000 -0.00054 -0.00054 2.61178 R12 2.08196 -0.00002 0.00000 0.00000 0.00000 2.08197 R13 2.64092 -0.00025 0.00000 -0.00001 -0.00001 2.64091 R14 2.08207 0.00000 0.00000 0.00007 0.00007 2.08214 R15 2.61172 -0.00009 0.00000 -0.00001 -0.00001 2.61172 R16 2.08057 -0.00018 0.00000 -0.00036 -0.00036 2.08021 R17 2.07635 0.00002 0.00000 0.00013 0.00013 2.07649 A1 2.01380 -0.00011 0.00000 -0.00124 -0.00124 2.01255 A2 2.09266 0.00001 0.00000 0.00015 0.00015 2.09281 A3 2.09497 0.00003 0.00000 0.00007 0.00007 2.09504 A4 1.08114 -0.00019 0.00000 -0.00064 -0.00064 1.08050 A5 1.37701 -0.00008 0.00000 -0.00269 -0.00270 1.37431 A6 2.09466 -0.00016 0.00000 -0.00077 -0.00077 2.09389 A7 2.09428 0.00007 0.00000 0.00108 0.00107 2.09535 A8 2.01092 0.00004 0.00000 0.00082 0.00082 2.01174 A9 1.38141 -0.00013 0.00000 0.00003 0.00003 1.38144 A10 2.01825 0.00026 0.00000 0.00171 0.00170 2.01995 A11 1.47902 0.00016 0.00000 0.00252 0.00252 1.48154 A12 1.56743 -0.00063 0.00000 -0.00494 -0.00494 1.56249 A13 1.99984 0.00008 0.00000 0.00032 0.00032 2.00016 A14 2.11731 -0.00004 0.00000 -0.00052 -0.00052 2.11679 A15 2.09379 0.00007 0.00000 0.00074 0.00074 2.09452 A16 1.39871 -0.00027 0.00000 -0.00315 -0.00315 1.39556 A17 2.08813 0.00005 0.00000 0.00086 0.00086 2.08900 A18 2.11296 0.00005 0.00000 0.00016 0.00015 2.11312 A19 2.06839 -0.00011 0.00000 -0.00102 -0.00102 2.06737 A20 2.06714 -0.00008 0.00000 -0.00072 -0.00072 2.06642 A21 2.11386 0.00011 0.00000 0.00062 0.00061 2.11448 A22 2.08854 -0.00001 0.00000 0.00004 0.00004 2.08858 A23 2.11458 -0.00009 0.00000 0.00107 0.00107 2.11565 A24 2.09501 0.00003 0.00000 -0.00042 -0.00042 2.09459 A25 2.00337 0.00003 0.00000 -0.00063 -0.00063 2.00274 A26 1.40541 -0.00079 0.00000 0.00044 0.00044 1.40584 D1 1.58304 0.00006 0.00000 0.00168 0.00168 1.58472 D2 -1.98156 -0.00011 0.00000 -0.00082 -0.00081 -1.98237 D3 -1.98349 -0.00024 0.00000 -0.00260 -0.00260 -1.98609 D4 1.58171 -0.00007 0.00000 -0.00012 -0.00012 1.58158 D5 -2.70727 0.00046 0.00000 -0.00017 -0.00017 -2.70744 D6 -0.01310 0.00034 0.00000 0.00289 0.00289 -0.01021 D7 -0.00839 0.00025 0.00000 -0.00309 -0.00309 -0.01149 D8 2.68577 0.00013 0.00000 -0.00003 -0.00003 2.68574 D9 -0.22861 0.00003 0.00000 0.00450 0.00450 -0.22411 D10 -2.23198 -0.00017 0.00000 0.00271 0.00271 -2.22927 D11 1.95462 -0.00030 0.00000 0.00158 0.00158 1.95620 D12 0.85106 0.00004 0.00000 0.00352 0.00352 0.85458 D13 -1.58500 -0.00019 0.00000 -0.00213 -0.00213 -1.58713 D14 1.98364 -0.00008 0.00000 -0.00514 -0.00514 1.97850 D15 -0.84540 0.00017 0.00000 0.00321 0.00321 -0.84220 D16 -0.28964 -0.00012 0.00000 -0.00310 -0.00310 -0.29274 D17 1.38912 0.00026 0.00000 0.00102 0.00102 1.39015 D18 -2.15213 0.00056 0.00000 0.00262 0.00262 -2.14951 D19 1.47534 -0.00008 0.00000 -0.00337 -0.00337 1.47197 D20 -1.48653 0.00000 0.00000 -0.00322 -0.00322 -1.48976 D21 -2.70836 -0.00022 0.00000 -0.00494 -0.00494 -2.71330 D22 0.61295 -0.00014 0.00000 -0.00479 -0.00479 0.60816 D23 0.01249 0.00010 0.00000 -0.00337 -0.00336 0.00912 D24 -2.94939 0.00018 0.00000 -0.00322 -0.00321 -2.95261 D25 2.95831 -0.00003 0.00000 0.00215 0.00215 2.96046 D26 -0.00592 -0.00012 0.00000 0.00257 0.00257 -0.00335 D27 -0.00555 0.00003 0.00000 0.00211 0.00211 -0.00344 D28 -2.96978 -0.00006 0.00000 0.00253 0.00253 -2.96725 D29 -0.60506 -0.00004 0.00000 -0.00020 -0.00020 -0.60526 D30 2.95085 0.00003 0.00000 -0.00012 -0.00012 2.95073 D31 2.71604 -0.00012 0.00000 0.00030 0.00030 2.71634 D32 -0.01124 -0.00005 0.00000 0.00038 0.00038 -0.01086 D33 2.14373 0.00004 0.00000 -0.00313 -0.00314 2.14060 D34 -1.39183 -0.00003 0.00000 -0.00319 -0.00320 -1.39503 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.009790 0.001800 NO RMS Displacement 0.002972 0.001200 NO Predicted change in Energy=-4.035561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683939 2.016267 -0.872605 2 1 0 -0.393786 2.001897 -1.933398 3 1 0 -1.536851 2.666339 -0.627033 4 6 0 -0.376007 0.941121 -0.058741 5 1 0 -0.977838 0.742442 0.840600 6 1 0 0.149655 0.068967 -0.473798 7 6 0 0.656849 3.609793 -0.496754 8 1 0 0.191487 3.743584 0.491850 9 1 0 0.344012 4.343553 -1.252760 10 6 0 1.855898 2.937629 -0.640507 11 1 0 2.498320 3.147628 -1.510566 12 6 0 2.174158 1.847944 0.174554 13 1 0 3.053984 1.237996 -0.085990 14 6 0 1.302941 1.408799 1.153444 15 1 0 0.671970 2.115240 1.714319 16 1 0 1.483658 0.450845 1.660486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099853 0.000000 3 H 1.100163 1.858674 0.000000 4 C 1.383160 2.154042 2.155665 0.000000 5 H 2.155012 3.102001 2.483510 1.100222 0.000000 6 H 2.155435 2.482333 3.100665 1.099657 1.858077 7 C 2.116200 2.398564 2.391526 2.894901 3.561238 8 H 2.368909 3.042671 2.323684 2.911871 3.239722 9 H 2.572443 2.547738 2.596579 3.677043 4.370062 10 C 2.711743 2.758304 3.403605 3.050557 3.878478 11 H 3.437112 3.139389 4.158711 3.903616 4.837000 12 C 3.048539 3.325884 3.883800 2.716633 3.405999 13 H 3.898273 3.985421 4.838250 3.442922 4.166501 14 C 2.901996 3.572008 3.579934 2.122965 2.396634 15 H 2.922406 3.801910 3.265659 2.370770 2.317288 16 H 3.683146 4.341262 4.389150 2.579625 2.610786 6 7 8 9 10 6 H 0.000000 7 C 3.577040 0.000000 8 H 3.799609 1.100818 0.000000 9 H 4.349326 1.099007 1.851186 0.000000 10 C 3.341898 1.382095 2.168424 2.153434 0.000000 11 H 4.008648 2.152307 3.112284 2.477448 1.101729 12 C 2.771954 2.420122 2.761360 3.408039 1.397508 13 H 3.154703 3.397117 3.847825 4.283666 2.152128 14 C 2.402734 2.825767 2.669130 3.914351 2.421021 15 H 3.041036 2.668850 2.092079 3.725116 2.761017 16 H 2.545694 3.913598 3.725258 4.993894 3.408406 11 12 13 14 15 11 H 0.000000 12 C 2.152647 0.000000 13 H 2.446400 1.101823 0.000000 14 C 3.398441 1.382060 2.152097 0.000000 15 H 3.847240 2.167692 3.112019 1.100802 0.000000 16 H 4.284593 2.153292 2.477036 1.098830 1.852552 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 1.463973 -0.674654 -0.255281 2 1 0 1.306326 -1.220340 -1.197115 3 1 0 2.020827 -1.223443 0.518737 4 6 0 1.450354 0.708425 -0.248947 5 1 0 1.987807 1.259781 0.536953 6 1 0 1.291740 1.261925 -1.185817 7 6 0 -0.362993 -1.415221 0.514172 8 1 0 -0.073590 -1.042801 1.508833 9 1 0 -0.236798 -2.498259 0.376625 10 6 0 -1.247303 -0.715391 -0.284839 11 1 0 -1.829588 -1.249802 -1.052403 12 6 0 -1.265869 0.681991 -0.288018 13 1 0 -1.859790 1.196398 -1.060455 14 6 0 -0.403947 1.410246 0.509995 15 1 0 -0.106389 1.049020 1.506358 16 1 0 -0.305832 2.495145 0.365792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808776 3.8523646 2.4528242 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 142.1868557744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 0.000195 -0.000968 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) = 0.111662765370 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498779 -0.000248070 -0.000051976 2 1 -0.000293468 -0.000072558 -0.000035278 3 1 0.000141694 0.000100987 0.000107639 4 6 0.000118450 0.000189603 0.000109373 5 1 0.000084242 0.000010203 -0.000013010 6 1 0.000092616 0.000137573 0.000034740 7 6 -0.000185845 0.000554990 -0.000095128 8 1 0.000019949 -0.000164777 0.000042654 9 1 0.000089827 -0.000035552 -0.000090046 10 6 -0.000201737 -0.000238615 0.000196664 11 1 -0.000015439 -0.000010687 -0.000009818 12 6 -0.000269681 -0.000142853 -0.000005456 13 1 0.000027089 0.000021635 0.000063982 14 6 -0.000042502 0.000001827 -0.000163613 15 1 -0.000038896 -0.000090305 -0.000057827 16 1 -0.000025078 -0.000013401 -0.000032898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554990 RMS 0.000159599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000453425 RMS 0.000124951 Search for a saddle point. Step number 20 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18922 0.01078 0.01242 0.01376 0.01994 Eigenvalues --- 0.02186 0.02484 0.02726 0.03222 0.03385 Eigenvalues --- 0.03786 0.04415 0.04776 0.05421 0.06526 Eigenvalues --- 0.08482 0.09324 0.09947 0.10236 0.11740 Eigenvalues --- 0.12176 0.12857 0.13780 0.14658 0.16868 Eigenvalues --- 0.18136 0.19194 0.28017 0.29426 0.32676 Eigenvalues --- 0.33979 0.35025 0.35800 0.36124 0.36219 Eigenvalues --- 0.37943 0.38794 0.39400 0.60196 0.75836 Eigenvalues --- 0.78628 1.01162 Eigenvectors required to have negative eigenvalues: D8 R4 D3 R13 D5 1 -0.28706 -0.26234 -0.23525 -0.23130 0.23050 D33 R3 D29 D14 D15 1 0.22936 0.21764 -0.21166 0.20558 0.20130 RFO step: Lambda0=1.292513072D-07 Lambda=-3.07664766D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077796 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07842 -0.00006 0.00000 -0.00013 -0.00013 2.07830 R2 2.07901 0.00009 0.00000 0.00006 0.00006 2.07906 R3 2.61379 -0.00012 0.00000 -0.00009 -0.00009 2.61371 R4 4.53263 -0.00009 0.00000 0.00299 0.00299 4.53562 R5 4.39113 -0.00008 0.00000 -0.00152 -0.00152 4.38960 R6 2.07912 0.00006 0.00000 -0.00004 -0.00004 2.07908 R7 2.07805 -0.00008 0.00000 -0.00012 -0.00012 2.07793 R8 4.37904 -0.00037 0.00000 -0.00315 -0.00315 4.37589 R9 2.08024 -0.00004 0.00000 0.00000 0.00000 2.08025 R10 2.07682 0.00001 0.00000 -0.00004 -0.00004 2.07678 R11 2.61178 -0.00008 0.00000 -0.00009 -0.00009 2.61169 R12 2.08197 0.00000 0.00000 0.00006 0.00006 2.08202 R13 2.64091 -0.00002 0.00000 0.00004 0.00004 2.64094 R14 2.08214 -0.00001 0.00000 0.00002 0.00002 2.08216 R15 2.61172 -0.00026 0.00000 -0.00011 -0.00011 2.61160 R16 2.08021 -0.00008 0.00000 0.00001 0.00001 2.08023 R17 2.07649 -0.00001 0.00000 0.00007 0.00007 2.07656 A1 2.01255 -0.00003 0.00000 -0.00043 -0.00043 2.01212 A2 2.09281 0.00000 0.00000 0.00025 0.00025 2.09306 A3 2.09504 0.00001 0.00000 -0.00020 -0.00020 2.09484 A4 1.08050 -0.00012 0.00000 -0.00096 -0.00096 1.07954 A5 1.37431 0.00000 0.00000 0.00079 0.00079 1.37510 A6 2.09389 -0.00004 0.00000 -0.00009 -0.00009 2.09380 A7 2.09535 -0.00004 0.00000 -0.00028 -0.00028 2.09507 A8 2.01174 0.00003 0.00000 0.00048 0.00048 2.01221 A9 1.38144 -0.00005 0.00000 0.00081 0.00081 1.38225 A10 2.01995 0.00015 0.00000 -0.00062 -0.00063 2.01933 A11 1.48154 0.00008 0.00000 0.00056 0.00056 1.48210 A12 1.56249 -0.00034 0.00000 -0.00084 -0.00084 1.56165 A13 2.00016 0.00011 0.00000 0.00030 0.00030 2.00046 A14 2.11679 -0.00010 0.00000 0.00009 0.00009 2.11689 A15 2.09452 0.00005 0.00000 0.00000 0.00000 2.09452 A16 1.39556 -0.00014 0.00000 0.00019 0.00019 1.39575 A17 2.08900 -0.00005 0.00000 -0.00036 -0.00036 2.08864 A18 2.11312 0.00007 0.00000 0.00056 0.00056 2.11367 A19 2.06737 -0.00003 0.00000 -0.00009 -0.00009 2.06728 A20 2.06642 0.00000 0.00000 0.00000 0.00000 2.06642 A21 2.11448 0.00005 0.00000 0.00012 0.00012 2.11459 A22 2.08858 -0.00004 0.00000 -0.00021 -0.00021 2.08837 A23 2.11565 -0.00006 0.00000 0.00061 0.00061 2.11626 A24 2.09459 0.00002 0.00000 -0.00029 -0.00029 2.09430 A25 2.00274 0.00003 0.00000 -0.00038 -0.00038 2.00236 A26 1.40584 -0.00045 0.00000 0.00069 0.00069 1.40653 D1 1.58472 -0.00001 0.00000 -0.00034 -0.00034 1.58438 D2 -1.98237 -0.00007 0.00000 -0.00133 -0.00133 -1.98370 D3 -1.98609 -0.00013 0.00000 -0.00108 -0.00108 -1.98718 D4 1.58158 -0.00007 0.00000 -0.00021 -0.00021 1.58137 D5 -2.70744 0.00027 0.00000 0.00115 0.00115 -2.70629 D6 -0.01021 0.00016 0.00000 0.00153 0.00153 -0.00869 D7 -0.01149 0.00019 0.00000 0.00006 0.00006 -0.01142 D8 2.68574 0.00009 0.00000 0.00045 0.00045 2.68618 D9 -0.22411 0.00002 0.00000 -0.00061 -0.00061 -0.22472 D10 -2.22927 -0.00016 0.00000 -0.00114 -0.00114 -2.23042 D11 1.95620 -0.00025 0.00000 -0.00120 -0.00120 1.95500 D12 0.85458 0.00001 0.00000 0.00022 0.00022 0.85480 D13 -1.58713 -0.00012 0.00000 0.00007 0.00007 -1.58706 D14 1.97850 0.00000 0.00000 -0.00011 -0.00011 1.97838 D15 -0.84220 0.00001 0.00000 0.00082 0.00082 -0.84138 D16 -0.29274 -0.00007 0.00000 0.00011 0.00011 -0.29263 D17 1.39015 0.00016 0.00000 0.00064 0.00064 1.39078 D18 -2.14951 0.00035 0.00000 0.00167 0.00167 -2.14784 D19 1.47197 -0.00002 0.00000 -0.00044 -0.00044 1.47153 D20 -1.48976 0.00003 0.00000 -0.00115 -0.00115 -1.49090 D21 -2.71330 -0.00012 0.00000 -0.00176 -0.00176 -2.71506 D22 0.60816 -0.00006 0.00000 -0.00247 -0.00247 0.60569 D23 0.00912 0.00009 0.00000 -0.00060 -0.00060 0.00852 D24 -2.95261 0.00015 0.00000 -0.00131 -0.00131 -2.95391 D25 2.96046 -0.00003 0.00000 0.00175 0.00175 2.96220 D26 -0.00335 -0.00009 0.00000 0.00235 0.00235 -0.00100 D27 -0.00344 0.00002 0.00000 0.00108 0.00108 -0.00236 D28 -2.96725 -0.00003 0.00000 0.00168 0.00168 -2.96557 D29 -0.60526 -0.00002 0.00000 -0.00091 -0.00091 -0.60617 D30 2.95073 0.00000 0.00000 -0.00068 -0.00068 2.95005 D31 2.71634 -0.00008 0.00000 -0.00032 -0.00032 2.71602 D32 -0.01086 -0.00006 0.00000 -0.00009 -0.00009 -0.01094 D33 2.14060 0.00004 0.00000 -0.00029 -0.00029 2.14030 D34 -1.39503 0.00002 0.00000 -0.00051 -0.00051 -1.39554 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002199 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-1.473578D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683378 2.016210 -0.872765 2 1 0 -0.394605 2.001341 -1.933858 3 1 0 -1.535988 2.666599 -0.626843 4 6 0 -0.375671 0.941100 -0.058846 5 1 0 -0.977384 0.742889 0.840652 6 1 0 0.149817 0.069009 -0.474082 7 6 0 0.656939 3.610557 -0.496714 8 1 0 0.191334 3.743952 0.491830 9 1 0 0.344615 4.344564 -1.252664 10 6 0 1.855270 2.937273 -0.640731 11 1 0 2.497156 3.146475 -1.511414 12 6 0 2.174051 1.848201 0.174979 13 1 0 3.054267 1.238608 -0.085120 14 6 0 1.302797 1.408551 1.153523 15 1 0 0.671172 2.114134 1.714756 16 1 0 1.484122 0.450582 1.660399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099787 0.000000 3 H 1.100194 1.858389 0.000000 4 C 1.383115 2.154098 2.155528 0.000000 5 H 2.154897 3.101812 2.483191 1.100201 0.000000 6 H 2.155169 2.482187 3.100443 1.099591 1.858285 7 C 2.116556 2.400147 2.391008 2.895516 3.561331 8 H 2.369036 3.043679 2.322878 2.912167 3.239438 9 H 2.573388 2.549738 2.596899 3.677986 4.370551 10 C 2.710522 2.758638 3.402071 3.049654 3.877337 11 H 3.435283 3.138801 4.156801 3.902149 4.835480 12 C 3.048097 3.326957 3.882922 2.716356 3.405346 13 H 3.898082 3.986768 4.837671 3.442917 4.166174 14 C 2.901721 3.572744 3.579258 2.122641 2.395876 15 H 2.922269 3.802760 3.264944 2.370138 2.315623 16 H 3.683228 4.342023 4.388995 2.579776 2.610832 6 7 8 9 10 6 H 0.000000 7 C 3.577744 0.000000 8 H 3.799989 1.100819 0.000000 9 H 4.350231 1.098987 1.851348 0.000000 10 C 3.341149 1.382045 2.168434 2.153371 0.000000 11 H 4.007101 2.152066 3.112359 2.477056 1.101759 12 C 2.772063 2.420475 2.761418 3.408347 1.397527 13 H 3.155168 3.397460 3.847857 4.283963 2.152152 14 C 2.402672 2.826526 2.669697 3.915102 2.421067 15 H 3.040618 2.670222 2.093346 3.726532 2.761877 16 H 2.545973 3.914437 3.726009 4.994749 3.408311 11 12 13 14 15 11 H 0.000000 12 C 2.152633 0.000000 13 H 2.446353 1.101832 0.000000 14 C 3.398347 1.382000 2.151921 0.000000 15 H 3.848131 2.168013 3.112112 1.100808 0.000000 16 H 4.284212 2.153095 2.476526 1.098867 1.852363 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 1.463376 -0.674957 -0.255317 2 1 0 1.307266 -1.220671 -1.197313 3 1 0 2.019494 -1.223884 0.519174 4 6 0 1.450327 0.708082 -0.248849 5 1 0 1.987484 1.259034 0.537509 6 1 0 1.292218 1.261444 -1.185809 7 6 0 -0.363806 -1.415660 0.514470 8 1 0 -0.074143 -1.043106 1.509006 9 1 0 -0.238447 -2.498781 0.376971 10 6 0 -1.246684 -0.715011 -0.285320 11 1 0 -1.828124 -1.249112 -1.053784 12 6 0 -1.265629 0.682385 -0.287789 13 1 0 -1.859778 1.197028 -1.059906 14 6 0 -0.403435 1.410584 0.509878 15 1 0 -0.105319 1.050006 1.506317 16 1 0 -0.305541 2.495503 0.365397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3794233 3.8537274 2.4530924 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 142.1879571372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000066 0.000139 Ang= -0.02 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) = 0.111660458371 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 0.000289806 -0.000230583 -0.000040900 2 1 -0.000195851 -0.000038188 -0.000039490 3 1 0.000132075 0.000099523 0.000109681 4 6 0.000107305 0.000214960 0.000074479 5 1 0.000068659 -0.000024513 -0.000012622 6 1 0.000099754 0.000079595 0.000046061 7 6 -0.000146897 0.000394623 -0.000093264 8 1 0.000038598 -0.000140073 0.000036000 9 1 0.000061692 -0.000053771 -0.000090002 10 6 -0.000113413 -0.000104139 0.000224806 11 1 0.000004865 -0.000013010 0.000009278 12 6 -0.000314756 -0.000150606 -0.000085285 13 1 0.000023401 0.000023014 0.000044751 14 6 -0.000010896 0.000005576 -0.000058021 15 1 -0.000011782 -0.000048511 -0.000089291 16 1 -0.000032560 -0.000013897 -0.000036182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394623 RMS 0.000125259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406904 RMS 0.000103980 Search for a saddle point. Step number 21 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19155 0.00950 0.01231 0.01406 0.01969 Eigenvalues --- 0.02264 0.02483 0.02684 0.03378 0.03406 Eigenvalues --- 0.03782 0.04398 0.04756 0.05480 0.06524 Eigenvalues --- 0.08479 0.09328 0.09956 0.10217 0.11578 Eigenvalues --- 0.12173 0.12875 0.13703 0.14496 0.16747 Eigenvalues --- 0.18086 0.19190 0.27997 0.29203 0.32588 Eigenvalues --- 0.33986 0.35028 0.35665 0.36137 0.36216 Eigenvalues --- 0.37853 0.38776 0.39424 0.59022 0.75785 Eigenvalues --- 0.78579 0.98754 Eigenvectors required to have negative eigenvalues: D8 R4 D3 D5 R13 1 -0.28058 -0.24872 -0.24004 0.23807 -0.23212 D33 D29 R3 D15 D31 1 0.23031 -0.22278 0.21828 0.20702 -0.20519 RFO step: Lambda0=7.843353375D-08 Lambda=-3.89643033D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149273 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 -0.00001 0.00000 0.00017 0.00017 2.07846 R2 2.07906 0.00006 0.00000 0.00006 0.00006 2.07912 R3 2.61371 -0.00010 0.00000 0.00006 0.00006 2.61377 R4 4.53562 -0.00009 0.00000 0.00384 0.00384 4.53946 R5 4.38960 -0.00006 0.00000 -0.00588 -0.00588 4.38372 R6 2.07908 0.00005 0.00000 0.00001 0.00001 2.07909 R7 2.07793 -0.00003 0.00000 -0.00001 -0.00001 2.07791 R8 4.37589 -0.00030 0.00000 -0.00531 -0.00531 4.37058 R9 2.08025 -0.00004 0.00000 -0.00008 -0.00008 2.08016 R10 2.07678 0.00001 0.00000 -0.00007 -0.00007 2.07671 R11 2.61169 -0.00010 0.00000 -0.00005 -0.00005 2.61163 R12 2.08202 -0.00001 0.00000 0.00006 0.00006 2.08208 R13 2.64094 -0.00005 0.00000 -0.00033 -0.00033 2.64062 R14 2.08216 0.00000 0.00000 0.00005 0.00005 2.08221 R15 2.61160 -0.00022 0.00000 -0.00007 -0.00007 2.61153 R16 2.08023 -0.00009 0.00000 -0.00032 -0.00032 2.07990 R17 2.07656 -0.00001 0.00000 0.00005 0.00005 2.07660 A1 2.01212 -0.00001 0.00000 -0.00008 -0.00008 2.01205 A2 2.09306 0.00000 0.00000 0.00040 0.00039 2.09345 A3 2.09484 0.00001 0.00000 -0.00056 -0.00056 2.09428 A4 1.07954 -0.00009 0.00000 -0.00128 -0.00128 1.07826 A5 1.37510 -0.00001 0.00000 0.00215 0.00215 1.37725 A6 2.09380 -0.00005 0.00000 -0.00014 -0.00014 2.09366 A7 2.09507 0.00001 0.00000 0.00023 0.00023 2.09530 A8 2.01221 0.00001 0.00000 0.00008 0.00008 2.01229 A9 1.38225 -0.00006 0.00000 0.00088 0.00088 1.38314 A10 2.01933 0.00011 0.00000 -0.00143 -0.00143 2.01789 A11 1.48210 0.00005 0.00000 0.00031 0.00031 1.48241 A12 1.56165 -0.00026 0.00000 -0.00009 -0.00009 1.56157 A13 2.00046 0.00010 0.00000 0.00097 0.00097 2.00144 A14 2.11689 -0.00009 0.00000 -0.00012 -0.00012 2.11677 A15 2.09452 0.00004 0.00000 -0.00039 -0.00039 2.09413 A16 1.39575 -0.00010 0.00000 0.00129 0.00128 1.39704 A17 2.08864 0.00000 0.00000 -0.00021 -0.00021 2.08842 A18 2.11367 0.00002 0.00000 0.00054 0.00054 2.11421 A19 2.06728 -0.00003 0.00000 -0.00030 -0.00030 2.06699 A20 2.06642 -0.00002 0.00000 -0.00009 -0.00009 2.06633 A21 2.11459 0.00006 0.00000 0.00019 0.00019 2.11479 A22 2.08837 -0.00003 0.00000 -0.00011 -0.00011 2.08826 A23 2.11626 -0.00007 0.00000 0.00005 0.00005 2.11631 A24 2.09430 0.00003 0.00000 -0.00018 -0.00018 2.09412 A25 2.00236 0.00004 0.00000 0.00006 0.00006 2.00242 A26 1.40653 -0.00041 0.00000 0.00027 0.00027 1.40680 D1 1.58438 0.00000 0.00000 -0.00125 -0.00125 1.58312 D2 -1.98370 -0.00002 0.00000 -0.00197 -0.00197 -1.98567 D3 -1.98718 -0.00009 0.00000 -0.00075 -0.00075 -1.98793 D4 1.58137 -0.00007 0.00000 -0.00028 -0.00028 1.58109 D5 -2.70629 0.00020 0.00000 0.00220 0.00220 -2.70410 D6 -0.00869 0.00012 0.00000 0.00265 0.00265 -0.00604 D7 -0.01142 0.00018 0.00000 0.00158 0.00158 -0.00985 D8 2.68618 0.00010 0.00000 0.00203 0.00203 2.68821 D9 -0.22472 0.00003 0.00000 -0.00206 -0.00206 -0.22678 D10 -2.23042 -0.00013 0.00000 -0.00312 -0.00312 -2.23354 D11 1.95500 -0.00020 0.00000 -0.00271 -0.00271 1.95229 D12 0.85480 0.00001 0.00000 -0.00064 -0.00064 0.85416 D13 -1.58706 -0.00008 0.00000 0.00132 0.00132 -1.58574 D14 1.97838 -0.00001 0.00000 0.00085 0.00085 1.97923 D15 -0.84138 -0.00002 0.00000 -0.00029 -0.00029 -0.84167 D16 -0.29263 -0.00005 0.00000 0.00096 0.00096 -0.29167 D17 1.39078 0.00012 0.00000 0.00112 0.00112 1.39191 D18 -2.14784 0.00027 0.00000 0.00227 0.00227 -2.14557 D19 1.47153 -0.00002 0.00000 -0.00102 -0.00102 1.47051 D20 -1.49090 0.00005 0.00000 -0.00115 -0.00115 -1.49205 D21 -2.71506 -0.00009 0.00000 -0.00286 -0.00286 -2.71792 D22 0.60569 -0.00002 0.00000 -0.00300 -0.00300 0.60270 D23 0.00852 0.00008 0.00000 -0.00135 -0.00135 0.00717 D24 -2.95391 0.00015 0.00000 -0.00149 -0.00149 -2.95540 D25 2.96220 -0.00004 0.00000 0.00312 0.00312 2.96532 D26 -0.00100 -0.00012 0.00000 0.00316 0.00316 0.00216 D27 -0.00236 0.00002 0.00000 0.00298 0.00298 0.00062 D28 -2.96557 -0.00006 0.00000 0.00303 0.00303 -2.96254 D29 -0.60617 0.00002 0.00000 -0.00115 -0.00115 -0.60732 D30 2.95005 0.00002 0.00000 -0.00094 -0.00094 2.94911 D31 2.71602 -0.00006 0.00000 -0.00111 -0.00111 2.71491 D32 -0.01094 -0.00006 0.00000 -0.00090 -0.00090 -0.01184 D33 2.14030 0.00005 0.00000 0.00068 0.00068 2.14099 D34 -1.39554 0.00004 0.00000 0.00043 0.00043 -1.39511 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.005064 0.001800 NO RMS Displacement 0.001492 0.001200 NO Predicted change in Energy=-1.909029D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682878 2.016250 -0.872454 2 1 0 -0.397051 2.001253 -1.934435 3 1 0 -1.534284 2.667366 -0.624164 4 6 0 -0.374788 0.940654 -0.059265 5 1 0 -0.975850 0.742370 0.840659 6 1 0 0.150405 0.068646 -0.475031 7 6 0 0.657185 3.611482 -0.497005 8 1 0 0.191165 3.744263 0.491376 9 1 0 0.346017 4.345596 -1.253270 10 6 0 1.854750 2.936876 -0.640937 11 1 0 2.496098 3.144458 -1.512443 12 6 0 2.173740 1.848757 0.175666 13 1 0 3.055095 1.240161 -0.083015 14 6 0 1.301888 1.408327 1.153271 15 1 0 0.669434 2.113231 1.714088 16 1 0 1.483588 0.450353 1.660061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099875 0.000000 3 H 1.100224 1.858445 0.000000 4 C 1.383150 2.154444 2.155244 0.000000 5 H 2.154846 3.101765 2.482572 1.100207 0.000000 6 H 2.155334 2.482849 3.100607 1.099585 1.858331 7 C 2.116955 2.402177 2.389574 2.896534 3.562016 8 H 2.368547 3.044444 2.319765 2.912685 3.239643 9 H 2.574782 2.551878 2.597646 3.679516 4.372083 10 C 2.709375 2.760278 3.399775 3.048620 3.875988 11 H 3.433414 3.139316 4.154592 3.900059 4.833378 12 C 3.047438 3.329376 3.880630 2.715665 3.403854 13 H 3.898457 3.990529 4.836544 3.443016 4.165271 14 C 2.900419 3.573777 3.576077 2.121368 2.393598 15 H 2.920335 3.802847 3.260500 2.368568 2.312812 16 H 3.682287 4.343097 4.386385 2.578766 2.608740 6 7 8 9 10 6 H 0.000000 7 C 3.578965 0.000000 8 H 3.800759 1.100774 0.000000 9 H 4.351577 1.098947 1.851856 0.000000 10 C 3.340518 1.382017 2.168299 2.153072 0.000000 11 H 4.004886 2.151935 3.112519 2.476439 1.101789 12 C 2.772378 2.420666 2.761018 3.408318 1.397354 13 H 3.156476 3.397723 3.847408 4.283961 2.151963 14 C 2.402503 2.827180 2.669908 3.915697 2.421013 15 H 3.040059 2.670924 2.093808 3.727367 2.762156 16 H 2.545916 3.915177 3.726396 4.995446 3.408100 11 12 13 14 15 11 H 0.000000 12 C 2.152317 0.000000 13 H 2.445831 1.101858 0.000000 14 C 3.397988 1.381961 2.151841 0.000000 15 H 3.848458 2.167862 3.111786 1.100638 0.000000 16 H 4.283475 2.152968 2.476236 1.098892 1.852277 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 1.460390 -0.680075 -0.254967 2 1 0 1.305339 -1.226141 -1.197037 3 1 0 2.012672 -1.230100 0.521533 4 6 0 1.452386 0.703039 -0.249266 5 1 0 1.990798 1.252326 0.537406 6 1 0 1.296854 1.256671 -1.186490 7 6 0 -0.369716 -1.415145 0.514373 8 1 0 -0.078269 -1.043513 1.508682 9 1 0 -0.249461 -2.498725 0.376242 10 6 0 -1.248641 -0.710182 -0.285933 11 1 0 -1.830768 -1.241339 -1.055959 12 6 0 -1.262969 0.687098 -0.287060 13 1 0 -1.856567 1.204355 -1.057890 14 6 0 -0.397317 1.411896 0.509891 15 1 0 -0.099725 1.050183 1.505886 16 1 0 -0.295680 2.496496 0.365399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785513 3.8558909 2.4536758 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 142.1948420203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000080 0.000040 0.001875 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111658158929 A.U. after 11 cycles NFock= 10 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 0.000148969 -0.000153833 -0.000104269 2 1 -0.000124304 0.000002407 0.000080970 3 1 0.000066219 0.000058511 0.000050679 4 6 0.000191692 0.000219733 0.000114939 5 1 -0.000002096 -0.000066079 -0.000037861 6 1 0.000063704 0.000070428 0.000013498 7 6 -0.000142314 0.000145464 -0.000156359 8 1 0.000060543 -0.000034705 0.000049608 9 1 -0.000015251 -0.000061456 -0.000066945 10 6 -0.000018024 0.000052571 0.000172960 11 1 0.000036946 0.000036030 0.000038411 12 6 -0.000177785 -0.000244109 -0.000164764 13 1 -0.000003840 -0.000003989 0.000021973 14 6 -0.000021649 -0.000074340 -0.000013432 15 1 -0.000044240 0.000057105 0.000013883 16 1 -0.000018573 -0.000003737 -0.000013292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244109 RMS 0.000097057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375994 RMS 0.000084061 Search for a saddle point. Step number 22 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19549 0.00844 0.01221 0.01542 0.01935 Eigenvalues --- 0.02249 0.02480 0.02707 0.03313 0.03497 Eigenvalues --- 0.03773 0.04393 0.04712 0.05493 0.06522 Eigenvalues --- 0.08469 0.09315 0.09989 0.10166 0.11500 Eigenvalues --- 0.12170 0.12891 0.13717 0.14368 0.16697 Eigenvalues --- 0.18053 0.19188 0.27985 0.29027 0.32611 Eigenvalues --- 0.33999 0.35046 0.35596 0.36155 0.36215 Eigenvalues --- 0.37779 0.38797 0.39519 0.58612 0.75760 Eigenvalues --- 0.78538 0.97621 Eigenvectors required to have negative eigenvalues: D8 D5 R4 D3 R13 1 -0.26870 0.24629 -0.24383 -0.24190 -0.23415 D33 D29 R3 D31 D14 1 0.23207 -0.22576 0.21895 -0.20826 0.20738 RFO step: Lambda0=1.211934907D-07 Lambda=-1.41252017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099260 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07846 -0.00006 0.00000 -0.00021 -0.00021 2.07825 R2 2.07912 0.00004 0.00000 -0.00004 -0.00004 2.07909 R3 2.61377 -0.00007 0.00000 -0.00009 -0.00009 2.61369 R4 4.53946 -0.00015 0.00000 0.00080 0.00080 4.54026 R5 4.38372 -0.00001 0.00000 -0.00374 -0.00374 4.37998 R6 2.07909 0.00006 0.00000 0.00004 0.00004 2.07913 R7 2.07791 -0.00003 0.00000 -0.00004 -0.00004 2.07788 R8 4.37058 -0.00021 0.00000 -0.00185 -0.00185 4.36873 R9 2.08016 -0.00002 0.00000 0.00008 0.00008 2.08024 R10 2.07671 0.00001 0.00000 -0.00004 -0.00004 2.07667 R11 2.61163 -0.00002 0.00000 -0.00001 -0.00001 2.61162 R12 2.08208 0.00000 0.00000 0.00002 0.00002 2.08210 R13 2.64062 0.00006 0.00000 0.00023 0.00023 2.64085 R14 2.08221 -0.00001 0.00000 0.00000 0.00000 2.08221 R15 2.61153 -0.00006 0.00000 0.00003 0.00003 2.61156 R16 2.07990 0.00004 0.00000 0.00014 0.00014 2.08004 R17 2.07660 -0.00001 0.00000 0.00000 0.00000 2.07660 A1 2.01205 -0.00002 0.00000 0.00012 0.00012 2.01217 A2 2.09345 -0.00001 0.00000 0.00008 0.00008 2.09353 A3 2.09428 0.00003 0.00000 0.00014 0.00014 2.09443 A4 1.07826 -0.00005 0.00000 -0.00006 -0.00006 1.07820 A5 1.37725 -0.00004 0.00000 0.00145 0.00145 1.37871 A6 2.09366 -0.00005 0.00000 0.00011 0.00011 2.09376 A7 2.09530 -0.00002 0.00000 -0.00070 -0.00070 2.09461 A8 2.01229 0.00002 0.00000 0.00035 0.00035 2.01264 A9 1.38314 -0.00004 0.00000 0.00025 0.00025 1.38339 A10 2.01789 0.00008 0.00000 -0.00081 -0.00081 2.01708 A11 1.48241 0.00003 0.00000 -0.00066 -0.00066 1.48174 A12 1.56157 -0.00018 0.00000 0.00083 0.00083 1.56239 A13 2.00144 0.00004 0.00000 0.00042 0.00042 2.00186 A14 2.11677 -0.00006 0.00000 -0.00039 -0.00039 2.11638 A15 2.09413 0.00006 0.00000 0.00023 0.00023 2.09436 A16 1.39704 -0.00008 0.00000 0.00087 0.00087 1.39791 A17 2.08842 0.00000 0.00000 -0.00009 -0.00009 2.08833 A18 2.11421 0.00000 0.00000 0.00030 0.00030 2.11450 A19 2.06699 -0.00001 0.00000 -0.00027 -0.00027 2.06671 A20 2.06633 0.00000 0.00000 -0.00001 -0.00001 2.06632 A21 2.11479 0.00003 0.00000 0.00013 0.00013 2.11491 A22 2.08826 -0.00002 0.00000 -0.00009 -0.00009 2.08816 A23 2.11631 -0.00004 0.00000 0.00014 0.00014 2.11645 A24 2.09412 0.00002 0.00000 0.00001 0.00001 2.09413 A25 2.00242 0.00002 0.00000 -0.00007 -0.00007 2.00234 A26 1.40680 -0.00038 0.00000 -0.00034 -0.00034 1.40646 D1 1.58312 0.00004 0.00000 -0.00115 -0.00115 1.58198 D2 -1.98567 0.00004 0.00000 -0.00028 -0.00028 -1.98595 D3 -1.98793 -0.00007 0.00000 0.00051 0.00051 -1.98741 D4 1.58109 -0.00006 0.00000 -0.00034 -0.00034 1.58075 D5 -2.70410 0.00019 0.00000 0.00130 0.00130 -2.70279 D6 -0.00604 0.00008 0.00000 0.00078 0.00078 -0.00526 D7 -0.00985 0.00018 0.00000 0.00221 0.00221 -0.00764 D8 2.68821 0.00007 0.00000 0.00168 0.00168 2.68989 D9 -0.22678 0.00001 0.00000 -0.00142 -0.00142 -0.22820 D10 -2.23354 -0.00006 0.00000 -0.00146 -0.00146 -2.23500 D11 1.95229 -0.00013 0.00000 -0.00165 -0.00165 1.95064 D12 0.85416 -0.00001 0.00000 -0.00062 -0.00062 0.85353 D13 -1.58574 -0.00010 0.00000 0.00045 0.00045 -1.58529 D14 1.97923 0.00001 0.00000 0.00121 0.00121 1.98044 D15 -0.84167 -0.00003 0.00000 -0.00080 -0.00080 -0.84247 D16 -0.29167 -0.00003 0.00000 0.00078 0.00078 -0.29089 D17 1.39191 0.00007 0.00000 -0.00023 -0.00023 1.39168 D18 -2.14557 0.00019 0.00000 0.00055 0.00055 -2.14502 D19 1.47051 0.00000 0.00000 -0.00014 -0.00014 1.47038 D20 -1.49205 0.00008 0.00000 0.00034 0.00034 -1.49171 D21 -2.71792 -0.00004 0.00000 -0.00068 -0.00068 -2.71860 D22 0.60270 0.00003 0.00000 -0.00020 -0.00020 0.60250 D23 0.00717 0.00008 0.00000 0.00017 0.00017 0.00733 D24 -2.95540 0.00015 0.00000 0.00064 0.00065 -2.95475 D25 2.96532 -0.00008 0.00000 0.00054 0.00054 2.96587 D26 0.00216 -0.00015 0.00000 0.00042 0.00042 0.00258 D27 0.00062 0.00000 0.00000 0.00100 0.00100 0.00162 D28 -2.96254 -0.00008 0.00000 0.00087 0.00087 -2.96167 D29 -0.60732 0.00002 0.00000 -0.00012 -0.00012 -0.60744 D30 2.94911 0.00003 0.00000 -0.00031 -0.00031 2.94879 D31 2.71491 -0.00005 0.00000 -0.00025 -0.00025 2.71466 D32 -0.01184 -0.00004 0.00000 -0.00045 -0.00045 -0.01229 D33 2.14099 0.00003 0.00000 0.00038 0.00038 2.14137 D34 -1.39511 0.00002 0.00000 0.00059 0.00059 -1.39452 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003881 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-6.457270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683120 2.016273 -0.872020 2 1 0 -0.398801 2.001518 -1.934293 3 1 0 -1.533509 2.668066 -0.622110 4 6 0 -0.374123 0.940500 -0.059489 5 1 0 -0.974701 0.741322 0.840585 6 1 0 0.151011 0.069147 -0.476652 7 6 0 0.657364 3.611816 -0.497646 8 1 0 0.191203 3.744704 0.490700 9 1 0 0.346168 4.345311 -1.254467 10 6 0 1.854818 2.936877 -0.640865 11 1 0 2.496275 3.143726 -1.512477 12 6 0 2.173623 1.848847 0.176138 13 1 0 3.055309 1.240472 -0.081929 14 6 0 1.301450 1.408254 1.153403 15 1 0 0.668523 2.112972 1.714061 16 1 0 1.483022 0.450241 1.660163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099763 0.000000 3 H 1.100205 1.858406 0.000000 4 C 1.383103 2.154358 2.155274 0.000000 5 H 2.154887 3.101565 2.482758 1.100228 0.000000 6 H 2.154852 2.482149 3.100507 1.099566 1.858538 7 C 2.117265 2.402602 2.388740 2.896873 3.562897 8 H 2.368316 3.044239 2.317785 2.913050 3.240688 9 H 2.574902 2.551569 2.597347 3.679610 4.372948 10 C 2.709626 2.761638 3.399025 3.048228 3.875736 11 H 3.433641 3.140705 4.154295 3.899302 4.832817 12 C 3.047565 3.330854 3.879581 2.715073 3.402948 13 H 3.898969 3.992657 4.836018 3.442599 4.164273 14 C 2.900094 3.574448 3.574432 2.120718 2.392387 15 H 2.919607 3.802905 3.258031 2.367969 2.311833 16 H 3.681926 4.343712 4.384858 2.578089 2.607075 6 7 8 9 10 6 H 0.000000 7 C 3.578733 0.000000 8 H 3.800934 1.100815 0.000000 9 H 4.350707 1.098925 1.852120 0.000000 10 C 3.339729 1.382009 2.168095 2.153188 0.000000 11 H 4.003277 2.151879 3.112434 2.476557 1.101799 12 C 2.772080 2.420968 2.761016 3.408600 1.397476 13 H 3.156383 3.397974 3.847360 4.284193 2.152063 14 C 2.402872 2.827807 2.670360 3.916210 2.421219 15 H 3.040438 2.671760 2.094515 3.728190 2.762569 16 H 2.546658 3.915789 3.726919 4.995906 3.408272 11 12 13 14 15 11 H 0.000000 12 C 2.152262 0.000000 13 H 2.445682 1.101856 0.000000 14 C 3.397997 1.381976 2.151794 0.000000 15 H 3.848853 2.168016 3.111845 1.100710 0.000000 16 H 4.283361 2.152989 2.476174 1.098892 1.852293 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 1.460010 -0.681160 -0.254494 2 1 0 1.305885 -1.227798 -1.196254 3 1 0 2.010438 -1.231009 0.523417 4 6 0 1.452479 0.701914 -0.249692 5 1 0 1.991167 1.251640 0.536512 6 1 0 1.297442 1.254322 -1.187698 7 6 0 -0.371155 -1.415411 0.513961 8 1 0 -0.079330 -1.044149 1.508343 9 1 0 -0.251541 -2.498944 0.375089 10 6 0 -1.249290 -0.709049 -0.285965 11 1 0 -1.831689 -1.239181 -1.056506 12 6 0 -1.262308 0.688366 -0.286698 13 1 0 -1.855871 1.206381 -1.057041 14 6 0 -0.395674 1.412287 0.510007 15 1 0 -0.097915 1.050283 1.505926 16 1 0 -0.292956 2.496781 0.365492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778561 3.8566183 2.4535937 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 142.1953100522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000003 0.000435 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111657228371 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.000119887 -0.000057559 -0.000041803 2 1 -0.000089574 0.000016760 0.000023812 3 1 0.000005412 0.000021002 0.000028383 4 6 0.000143884 0.000169787 0.000097223 5 1 -0.000009805 -0.000078963 -0.000058575 6 1 0.000072991 0.000020560 0.000051704 7 6 -0.000090755 0.000040579 -0.000083420 8 1 0.000067054 0.000002633 0.000023024 9 1 -0.000002380 -0.000049907 -0.000049801 10 6 -0.000004231 -0.000050371 0.000196013 11 1 0.000048502 0.000050963 0.000047764 12 6 -0.000213005 -0.000115688 -0.000205405 13 1 -0.000011428 -0.000003748 0.000005884 14 6 -0.000038987 -0.000017960 -0.000026186 15 1 0.000004268 0.000052878 -0.000003746 16 1 -0.000001834 -0.000000966 -0.000004869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213005 RMS 0.000077502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329312 RMS 0.000072853 Search for a saddle point. Step number 23 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19797 0.00346 0.01196 0.01967 0.02089 Eigenvalues --- 0.02257 0.02502 0.02704 0.03321 0.03483 Eigenvalues --- 0.03735 0.04427 0.04761 0.05533 0.06523 Eigenvalues --- 0.08443 0.09295 0.09987 0.10136 0.11440 Eigenvalues --- 0.12180 0.12895 0.13691 0.14281 0.16656 Eigenvalues --- 0.18090 0.19190 0.27937 0.28835 0.32609 Eigenvalues --- 0.34003 0.35058 0.35556 0.36156 0.36215 Eigenvalues --- 0.37738 0.38800 0.39513 0.57712 0.75739 Eigenvalues --- 0.78469 0.96423 Eigenvectors required to have negative eigenvalues: D5 D3 D33 D8 R13 1 0.27299 -0.24088 0.23670 -0.23477 -0.23341 D29 R8 D14 R4 R3 1 -0.22922 -0.22856 0.22549 -0.22518 0.21941 RFO step: Lambda0=2.061186815D-07 Lambda=-2.51845349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00309096 RMS(Int)= 0.00000790 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07825 0.00000 0.00000 0.00016 0.00016 2.07841 R2 2.07909 0.00004 0.00000 -0.00008 -0.00007 2.07901 R3 2.61369 -0.00001 0.00000 0.00000 0.00000 2.61369 R4 4.54026 -0.00014 0.00000 0.00159 0.00159 4.54185 R5 4.37998 0.00002 0.00000 -0.01030 -0.01030 4.36968 R6 2.07913 0.00001 0.00000 0.00001 0.00002 2.07914 R7 2.07788 0.00000 0.00000 0.00017 0.00017 2.07805 R8 4.36873 -0.00015 0.00000 0.00152 0.00152 4.37025 R9 2.08024 -0.00003 0.00000 -0.00019 -0.00019 2.08004 R10 2.07667 0.00000 0.00000 -0.00006 -0.00006 2.07661 R11 2.61162 -0.00005 0.00000 -0.00021 -0.00021 2.61141 R12 2.08210 0.00000 0.00000 0.00009 0.00009 2.08219 R13 2.64085 -0.00010 0.00000 -0.00073 -0.00073 2.64011 R14 2.08221 -0.00001 0.00000 0.00005 0.00005 2.08225 R15 2.61156 -0.00008 0.00000 0.00001 0.00001 2.61157 R16 2.08004 0.00000 0.00000 -0.00034 -0.00034 2.07970 R17 2.07660 0.00000 0.00000 0.00004 0.00004 2.07665 A1 2.01217 -0.00003 0.00000 0.00054 0.00053 2.01270 A2 2.09353 0.00001 0.00000 0.00108 0.00108 2.09461 A3 2.09443 0.00001 0.00000 -0.00082 -0.00082 2.09360 A4 1.07820 -0.00004 0.00000 0.00080 0.00079 1.07899 A5 1.37871 -0.00006 0.00000 0.00377 0.00377 1.38248 A6 2.09376 -0.00005 0.00000 0.00006 0.00006 2.09383 A7 2.09461 0.00005 0.00000 0.00093 0.00093 2.09554 A8 2.01264 -0.00002 0.00000 -0.00114 -0.00114 2.01150 A9 1.38339 -0.00008 0.00000 -0.00134 -0.00134 1.38205 A10 2.01708 0.00007 0.00000 -0.00306 -0.00306 2.01402 A11 1.48174 0.00003 0.00000 -0.00146 -0.00145 1.48029 A12 1.56239 -0.00016 0.00000 0.00271 0.00272 1.56511 A13 2.00186 0.00002 0.00000 0.00110 0.00110 2.00296 A14 2.11638 -0.00002 0.00000 0.00054 0.00054 2.11692 A15 2.09436 0.00003 0.00000 -0.00114 -0.00114 2.09322 A16 1.39791 -0.00005 0.00000 0.00431 0.00430 1.40221 A17 2.08833 0.00001 0.00000 -0.00040 -0.00039 2.08794 A18 2.11450 -0.00002 0.00000 0.00035 0.00035 2.11485 A19 2.06671 0.00000 0.00000 0.00004 0.00004 2.06675 A20 2.06632 -0.00001 0.00000 -0.00001 0.00000 2.06632 A21 2.11491 0.00003 0.00000 0.00008 0.00008 2.11500 A22 2.08816 -0.00001 0.00000 0.00002 0.00002 2.08818 A23 2.11645 -0.00004 0.00000 -0.00072 -0.00072 2.11572 A24 2.09413 0.00001 0.00000 -0.00004 -0.00003 2.09410 A25 2.00234 0.00003 0.00000 0.00064 0.00064 2.00299 A26 1.40646 -0.00033 0.00000 -0.00235 -0.00235 1.40410 D1 1.58198 0.00005 0.00000 -0.00231 -0.00231 1.57966 D2 -1.98595 0.00005 0.00000 -0.00061 -0.00061 -1.98655 D3 -1.98741 -0.00006 0.00000 0.00307 0.00307 -1.98434 D4 1.58075 -0.00005 0.00000 0.00087 0.00087 1.58161 D5 -2.70279 0.00016 0.00000 0.00451 0.00451 -2.69828 D6 -0.00526 0.00008 0.00000 0.00385 0.00385 -0.00141 D7 -0.00764 0.00014 0.00000 0.00666 0.00666 -0.00098 D8 2.68989 0.00007 0.00000 0.00600 0.00600 2.69589 D9 -0.22820 0.00000 0.00000 -0.00651 -0.00650 -0.23470 D10 -2.23500 -0.00005 0.00000 -0.00665 -0.00665 -2.24165 D11 1.95064 -0.00009 0.00000 -0.00531 -0.00531 1.94533 D12 0.85353 -0.00001 0.00000 -0.00394 -0.00394 0.84959 D13 -1.58529 -0.00007 0.00000 0.00229 0.00230 -1.58299 D14 1.98044 -0.00001 0.00000 0.00244 0.00244 1.98288 D15 -0.84247 0.00000 0.00000 -0.00353 -0.00353 -0.84599 D16 -0.29089 -0.00002 0.00000 0.00434 0.00434 -0.28655 D17 1.39168 0.00006 0.00000 0.00156 0.00156 1.39324 D18 -2.14502 0.00015 0.00000 0.00267 0.00267 -2.14235 D19 1.47038 0.00000 0.00000 0.00064 0.00065 1.47102 D20 -1.49171 0.00005 0.00000 0.00067 0.00068 -1.49103 D21 -2.71860 -0.00002 0.00000 -0.00101 -0.00101 -2.71961 D22 0.60250 0.00003 0.00000 -0.00098 -0.00098 0.60151 D23 0.00733 0.00007 0.00000 0.00067 0.00067 0.00800 D24 -2.95475 0.00012 0.00000 0.00070 0.00070 -2.95405 D25 2.96587 -0.00006 0.00000 0.00145 0.00145 2.96732 D26 0.00258 -0.00015 0.00000 0.00084 0.00084 0.00342 D27 0.00162 -0.00001 0.00000 0.00152 0.00152 0.00314 D28 -2.96167 -0.00010 0.00000 0.00091 0.00092 -2.96075 D29 -0.60744 0.00004 0.00000 0.00012 0.00012 -0.60731 D30 2.94879 0.00006 0.00000 0.00029 0.00029 2.94908 D31 2.71466 -0.00004 0.00000 -0.00049 -0.00049 2.71417 D32 -0.01229 -0.00002 0.00000 -0.00033 -0.00033 -0.01262 D33 2.14137 0.00006 0.00000 0.00217 0.00216 2.14353 D34 -1.39452 0.00004 0.00000 0.00188 0.00188 -1.39264 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.014265 0.001800 NO RMS Displacement 0.003090 0.001200 NO Predicted change in Energy=-1.157023D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684220 2.016112 -0.870346 2 1 0 -0.404234 2.003874 -1.933888 3 1 0 -1.532311 2.668554 -0.614561 4 6 0 -0.372723 0.939017 -0.060522 5 1 0 -0.972707 0.736215 0.839150 6 1 0 0.153770 0.069080 -0.479165 7 6 0 0.658531 3.612584 -0.498926 8 1 0 0.190831 3.746016 0.488505 9 1 0 0.349280 4.345096 -1.257448 10 6 0 1.855445 2.936613 -0.640732 11 1 0 2.497487 3.142622 -1.512173 12 6 0 2.173046 1.849125 0.176797 13 1 0 3.055343 1.240912 -0.079660 14 6 0 1.299696 1.408865 1.153171 15 1 0 0.666474 2.114261 1.712290 16 1 0 1.480806 0.451099 1.660612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099847 0.000000 3 H 1.100166 1.858758 0.000000 4 C 1.383104 2.155090 2.154739 0.000000 5 H 2.154933 3.101590 2.482009 1.100236 0.000000 6 H 2.155501 2.484153 3.101365 1.099658 1.857948 7 C 2.118881 2.403442 2.388378 2.898903 3.567195 8 H 2.367437 3.042557 2.312336 2.915178 3.245870 9 H 2.577234 2.550819 2.600861 3.681751 4.378058 10 C 2.711078 2.765575 3.398445 3.048240 3.876886 11 H 3.435728 3.145565 4.155685 3.898881 4.833401 12 C 3.047682 3.334864 3.876517 2.713956 3.401918 13 H 3.900058 3.998618 4.834341 3.441387 4.162225 14 C 2.898154 3.575940 3.568187 2.119149 2.390582 15 H 2.916165 3.801739 3.249021 2.367275 2.312639 16 H 3.679994 4.345678 4.378629 2.576031 2.603040 6 7 8 9 10 6 H 0.000000 7 C 3.579329 0.000000 8 H 3.802318 1.100712 0.000000 9 H 4.350662 1.098892 1.852661 0.000000 10 C 3.338346 1.381900 2.168236 2.152369 0.000000 11 H 4.000848 2.151579 3.112469 2.474999 1.101847 12 C 2.770619 2.420774 2.761256 3.407793 1.397088 13 H 3.154667 3.397840 3.847569 4.283213 2.151734 14 C 2.402643 2.827878 2.670887 3.916098 2.420942 15 H 3.041070 2.671050 2.094400 3.727811 2.761635 16 H 2.546686 3.915958 3.727513 4.995862 3.407979 11 12 13 14 15 11 H 0.000000 12 C 2.151980 0.000000 13 H 2.445363 1.101881 0.000000 14 C 3.397746 1.381982 2.151831 0.000000 15 H 3.848025 2.167439 3.111353 1.100530 0.000000 16 H 4.283049 2.152993 2.476190 1.098915 1.852543 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 1.454014 -0.694868 -0.252956 2 1 0 1.297810 -1.243345 -1.193400 3 1 0 1.995881 -1.246987 0.529290 4 6 0 1.458751 0.688228 -0.251309 5 1 0 2.003579 1.235007 0.532727 6 1 0 1.307755 1.240785 -1.189994 7 6 0 -0.386672 -1.412854 0.512566 8 1 0 -0.089909 -1.046144 1.507062 9 1 0 -0.279242 -2.497277 0.370964 10 6 0 -1.256856 -0.695970 -0.286500 11 1 0 -1.844735 -1.219113 -1.057725 12 6 0 -1.254955 0.701116 -0.285780 13 1 0 -1.843982 1.226248 -1.054823 14 6 0 -0.380117 1.415016 0.511014 15 1 0 -0.085931 1.048252 1.506055 16 1 0 -0.266218 2.498567 0.367635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784315 3.8566767 2.4534737 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 142.1981319230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000218 0.000011 0.005032 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111656907202 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130889 -0.000101562 -0.000032128 2 1 -0.000049689 0.000017809 0.000169702 3 1 -0.000108427 -0.000018765 -0.000082919 4 6 0.000149007 0.000126691 0.000010522 5 1 -0.000043752 -0.000022668 -0.000018519 6 1 0.000012933 0.000092658 -0.000045326 7 6 -0.000042112 -0.000001952 -0.000181773 8 1 0.000096282 0.000080048 0.000052960 9 1 -0.000117715 -0.000017503 0.000000790 10 6 -0.000078616 0.000230825 -0.000055902 11 1 0.000067379 0.000053850 0.000059536 12 6 0.000033152 -0.000430591 0.000001249 13 1 -0.000032000 -0.000032266 -0.000001845 14 6 0.000057248 -0.000103640 -0.000027884 15 1 -0.000083854 0.000097375 0.000123752 16 1 0.000009275 0.000029693 0.000027785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430591 RMS 0.000102973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364130 RMS 0.000078874 Search for a saddle point. Step number 24 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.20029 0.00416 0.01141 0.01913 0.02207 Eigenvalues --- 0.02348 0.02503 0.02822 0.03216 0.03601 Eigenvalues --- 0.03826 0.04523 0.04899 0.05612 0.06515 Eigenvalues --- 0.08397 0.09199 0.09987 0.10178 0.11358 Eigenvalues --- 0.12205 0.12881 0.13627 0.14252 0.16635 Eigenvalues --- 0.18019 0.19213 0.27436 0.28243 0.32561 Eigenvalues --- 0.34013 0.35047 0.35537 0.36114 0.36210 Eigenvalues --- 0.37700 0.38802 0.39267 0.55818 0.75692 Eigenvalues --- 0.78358 0.94262 Eigenvectors required to have negative eigenvalues: D5 D3 R13 R4 D33 1 0.28656 -0.25215 -0.23790 -0.23152 0.22948 R3 D29 D14 D31 D8 1 0.22330 -0.21761 0.21604 -0.21368 -0.20907 RFO step: Lambda0=3.919376906D-10 Lambda=-2.06891889D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099820 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07841 -0.00011 0.00000 -0.00044 -0.00044 2.07797 R2 2.07901 0.00005 0.00000 0.00005 0.00005 2.07906 R3 2.61369 -0.00011 0.00000 -0.00014 -0.00014 2.61355 R4 4.54185 -0.00015 0.00000 -0.00031 -0.00031 4.54154 R5 4.36968 0.00009 0.00000 0.00394 0.00394 4.37362 R6 2.07914 0.00009 0.00000 -0.00002 -0.00002 2.07913 R7 2.07805 -0.00005 0.00000 -0.00007 -0.00007 2.07799 R8 4.37025 -0.00007 0.00000 0.00312 0.00312 4.37337 R9 2.08004 -0.00001 0.00000 0.00014 0.00014 2.08019 R10 2.07661 0.00002 0.00000 -0.00004 -0.00004 2.07657 R11 2.61141 0.00008 0.00000 0.00006 0.00006 2.61148 R12 2.08219 0.00000 0.00000 -0.00004 -0.00004 2.08215 R13 2.64011 0.00036 0.00000 0.00094 0.00094 2.64106 R14 2.08225 -0.00001 0.00000 -0.00008 -0.00008 2.08217 R15 2.61157 0.00000 0.00000 0.00008 0.00008 2.61164 R16 2.07970 0.00015 0.00000 0.00043 0.00043 2.08013 R17 2.07665 -0.00001 0.00000 -0.00003 -0.00003 2.07662 A1 2.01270 -0.00004 0.00000 -0.00008 -0.00008 2.01262 A2 2.09461 -0.00005 0.00000 -0.00046 -0.00046 2.09415 A3 2.09360 0.00008 0.00000 0.00040 0.00040 2.09401 A4 1.07899 -0.00001 0.00000 0.00004 0.00004 1.07903 A5 1.38248 -0.00006 0.00000 -0.00093 -0.00093 1.38155 A6 2.09383 -0.00002 0.00000 0.00014 0.00014 2.09396 A7 2.09554 -0.00010 0.00000 -0.00149 -0.00149 2.09405 A8 2.01150 0.00008 0.00000 0.00099 0.00099 2.01248 A9 1.38205 0.00004 0.00000 -0.00045 -0.00045 1.38159 A10 2.01402 0.00005 0.00000 0.00102 0.00102 2.01503 A11 1.48029 0.00002 0.00000 -0.00038 -0.00038 1.47991 A12 1.56511 -0.00010 0.00000 -0.00054 -0.00054 1.56457 A13 2.00296 -0.00006 0.00000 -0.00010 -0.00010 2.00286 A14 2.11692 -0.00002 0.00000 -0.00099 -0.00099 2.11593 A15 2.09322 0.00011 0.00000 0.00121 0.00121 2.09444 A16 1.40221 -0.00006 0.00000 -0.00127 -0.00127 1.40094 A17 2.08794 0.00001 0.00000 0.00021 0.00021 2.08815 A18 2.11485 0.00002 0.00000 0.00009 0.00009 2.11495 A19 2.06675 -0.00003 0.00000 -0.00037 -0.00037 2.06638 A20 2.06632 0.00003 0.00000 -0.00001 -0.00001 2.06631 A21 2.11500 -0.00002 0.00000 -0.00001 -0.00001 2.11498 A22 2.08818 -0.00001 0.00000 0.00006 0.00006 2.08824 A23 2.11572 0.00004 0.00000 0.00059 0.00059 2.11631 A24 2.09410 0.00001 0.00000 0.00001 0.00001 2.09411 A25 2.00299 -0.00004 0.00000 -0.00065 -0.00065 2.00234 A26 1.40410 -0.00024 0.00000 -0.00095 -0.00095 1.40315 D1 1.57966 0.00005 0.00000 0.00073 0.00073 1.58039 D2 -1.98655 0.00005 0.00000 0.00048 0.00048 -1.98607 D3 -1.98434 -0.00005 0.00000 -0.00051 -0.00051 -1.98485 D4 1.58161 0.00000 0.00000 -0.00004 -0.00004 1.58157 D5 -2.69828 0.00012 0.00000 0.00127 0.00127 -2.69701 D6 -0.00141 0.00004 0.00000 0.00059 0.00059 -0.00082 D7 -0.00098 0.00008 0.00000 0.00089 0.00089 -0.00009 D8 2.69589 0.00000 0.00000 0.00021 0.00021 2.69610 D9 -0.23470 -0.00001 0.00000 0.00131 0.00131 -0.23339 D10 -2.24165 0.00004 0.00000 0.00149 0.00149 -2.24017 D11 1.94533 -0.00008 0.00000 0.00018 0.00018 1.94552 D12 0.84959 -0.00001 0.00000 0.00057 0.00057 0.85016 D13 -1.58299 -0.00011 0.00000 -0.00116 -0.00116 -1.58415 D14 1.98288 0.00000 0.00000 0.00009 0.00009 1.98296 D15 -0.84599 -0.00007 0.00000 0.00002 0.00002 -0.84597 D16 -0.28655 -0.00001 0.00000 -0.00076 -0.00076 -0.28731 D17 1.39324 0.00001 0.00000 -0.00075 -0.00075 1.39249 D18 -2.14235 0.00010 0.00000 -0.00015 -0.00015 -2.14250 D19 1.47102 0.00002 0.00000 -0.00082 -0.00082 1.47020 D20 -1.49103 0.00006 0.00000 -0.00039 -0.00039 -1.49143 D21 -2.71961 0.00000 0.00000 -0.00030 -0.00030 -2.71992 D22 0.60151 0.00004 0.00000 0.00013 0.00013 0.60164 D23 0.00800 0.00006 0.00000 0.00001 0.00001 0.00802 D24 -2.95405 0.00010 0.00000 0.00044 0.00044 -2.95361 D25 2.96732 -0.00007 0.00000 0.00036 0.00036 2.96767 D26 0.00342 -0.00011 0.00000 0.00013 0.00013 0.00355 D27 0.00314 -0.00004 0.00000 0.00073 0.00073 0.00387 D28 -2.96075 -0.00007 0.00000 0.00050 0.00050 -2.96025 D29 -0.60731 0.00002 0.00000 -0.00051 -0.00051 -0.60782 D30 2.94908 0.00003 0.00000 -0.00021 -0.00021 2.94887 D31 2.71417 -0.00002 0.00000 -0.00073 -0.00073 2.71344 D32 -0.01262 -0.00002 0.00000 -0.00043 -0.00043 -0.01305 D33 2.14353 -0.00006 0.00000 -0.00058 -0.00058 2.14295 D34 -1.39264 -0.00005 0.00000 -0.00074 -0.00074 -1.39338 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.003309 0.001800 NO RMS Displacement 0.000998 0.001200 YES Predicted change in Energy=-1.034323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684238 2.016402 -0.870433 2 1 0 -0.404066 2.003858 -1.933683 3 1 0 -1.532822 2.668466 -0.615217 4 6 0 -0.372245 0.939511 -0.060657 5 1 0 -0.972801 0.735578 0.838365 6 1 0 0.155200 0.070831 -0.480620 7 6 0 0.658458 3.612797 -0.499074 8 1 0 0.192068 3.746394 0.489037 9 1 0 0.347852 4.345013 -1.257298 10 6 0 1.855100 2.936317 -0.641081 11 1 0 2.496810 3.141259 -1.512992 12 6 0 2.172873 1.848668 0.177020 13 1 0 3.055036 1.240327 -0.079415 14 6 0 1.299745 1.408958 1.153897 15 1 0 0.666846 2.114407 1.713765 16 1 0 1.480696 0.451258 1.661487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099616 0.000000 3 H 1.100190 1.858534 0.000000 4 C 1.383029 2.154547 2.154939 0.000000 5 H 2.154941 3.101007 2.482455 1.100226 0.000000 6 H 2.154497 2.482089 3.100846 1.099623 1.858493 7 C 2.118778 2.403278 2.388924 2.898450 3.567652 8 H 2.368321 3.043252 2.314422 2.915340 3.247147 9 H 2.576297 2.550271 2.600002 3.680752 4.377665 10 C 2.710551 2.764802 3.398592 3.047161 3.876730 11 H 3.434714 3.144160 4.155415 3.897236 4.832637 12 C 3.047684 3.334631 3.877098 2.713057 3.401707 13 H 3.900022 3.998334 4.834781 3.440508 4.161798 14 C 2.898809 3.576315 3.569253 2.119215 2.391122 15 H 2.917724 3.803018 3.251104 2.368262 2.314290 16 H 3.680657 4.346049 4.379576 2.576347 2.603462 6 7 8 9 10 6 H 0.000000 7 C 3.577588 0.000000 8 H 3.801495 1.100787 0.000000 9 H 4.348446 1.098873 1.852646 0.000000 10 C 3.335629 1.381934 2.167733 2.153124 0.000000 11 H 3.997057 2.151724 3.112258 2.476374 1.101827 12 C 2.768429 2.421303 2.760853 3.408770 1.397588 13 H 3.152418 3.398281 3.847089 4.284312 2.152138 14 C 2.402544 2.828510 2.670693 3.916681 2.421403 15 H 3.041926 2.672433 2.094936 3.728884 2.762749 16 H 2.547605 3.916558 3.727348 4.996396 3.408448 11 12 13 14 15 11 H 0.000000 12 C 2.152178 0.000000 13 H 2.445466 1.101838 0.000000 14 C 3.397960 1.382022 2.151869 0.000000 15 H 3.849046 2.168021 3.111745 1.100759 0.000000 16 H 4.283213 2.153022 2.476271 1.098899 1.852336 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 1.457190 -0.688387 -0.252693 2 1 0 1.303483 -1.237375 -1.192981 3 1 0 2.002254 -1.237919 0.529188 4 6 0 1.454928 0.694640 -0.251462 5 1 0 1.998153 1.244532 0.531496 6 1 0 1.300187 1.244711 -1.190956 7 6 0 -0.380059 -1.414772 0.512879 8 1 0 -0.086393 -1.045866 1.507565 9 1 0 -0.266215 -2.498616 0.372012 10 6 0 -1.253113 -0.701948 -0.286745 11 1 0 -1.837793 -1.227545 -1.058704 12 6 0 -1.257909 0.695631 -0.286048 13 1 0 -1.849195 1.217891 -1.055251 14 6 0 -0.386890 1.413729 0.511226 15 1 0 -0.091416 1.049063 1.506909 16 1 0 -0.277944 2.497764 0.367778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766898 3.8577278 2.4537640 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 142.1966234232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000094 0.000030 -0.002323 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655950977 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046445 0.000035080 0.000085815 2 1 -0.000007745 0.000051862 -0.000004034 3 1 -0.000073168 -0.000020474 -0.000055074 4 6 0.000102511 0.000055737 0.000007255 5 1 0.000020895 -0.000031043 -0.000012128 6 1 0.000015800 -0.000018124 0.000047671 7 6 -0.000002371 -0.000132919 -0.000042922 8 1 0.000044820 0.000071060 0.000006111 9 1 -0.000021723 -0.000025561 -0.000011493 10 6 0.000003540 -0.000122690 0.000173675 11 1 0.000065730 0.000066074 0.000065121 12 6 -0.000185950 0.000039382 -0.000178624 13 1 -0.000039438 -0.000033405 -0.000026424 14 6 0.000021041 0.000035023 -0.000032457 15 1 -0.000011598 0.000026527 -0.000035200 16 1 0.000021210 0.000003472 0.000012707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185950 RMS 0.000065071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222188 RMS 0.000052934 Search for a saddle point. Step number 25 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.20713 -0.00053 0.00564 0.02044 0.02122 Eigenvalues --- 0.02447 0.02476 0.02928 0.03346 0.03612 Eigenvalues --- 0.03861 0.04521 0.05214 0.05866 0.06527 Eigenvalues --- 0.08411 0.08974 0.09946 0.10261 0.11529 Eigenvalues --- 0.12265 0.12852 0.13555 0.14298 0.16588 Eigenvalues --- 0.18155 0.19177 0.27273 0.28601 0.32592 Eigenvalues --- 0.34029 0.35033 0.35535 0.36060 0.36226 Eigenvalues --- 0.37690 0.38832 0.39076 0.53825 0.75715 Eigenvalues --- 0.78246 0.93174 Eigenvectors required to have negative eigenvalues: D5 D3 R4 R13 R3 1 0.30664 -0.25517 -0.24437 -0.23229 0.22243 D31 D33 A26 D14 D29 1 -0.22205 0.22015 -0.21934 0.21545 -0.20614 RFO step: Lambda0=1.159820908D-07 Lambda=-5.34113556D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.03451110 RMS(Int)= 0.00078488 Iteration 2 RMS(Cart)= 0.00102054 RMS(Int)= 0.00025754 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00025754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07797 0.00004 0.00000 0.00667 0.00662 2.08459 R2 2.07906 0.00003 0.00000 -0.00177 -0.00151 2.07755 R3 2.61355 0.00002 0.00000 0.00148 0.00179 2.61534 R4 4.54154 -0.00011 0.00000 0.00810 0.00825 4.54979 R5 4.37362 0.00004 0.00000 0.19336 0.19317 4.56680 R6 2.07913 0.00000 0.00000 -0.00004 0.00017 2.07930 R7 2.07799 0.00000 0.00000 0.00349 0.00349 2.08147 R8 4.37337 -0.00008 0.00000 0.19777 0.19769 4.57106 R9 2.08019 -0.00002 0.00000 0.00045 0.00062 2.08081 R10 2.07657 0.00000 0.00000 -0.00165 -0.00165 2.07492 R11 2.61148 -0.00006 0.00000 -0.00249 -0.00259 2.60889 R12 2.08215 0.00000 0.00000 0.00032 0.00032 2.08247 R13 2.64106 -0.00022 0.00000 -0.01560 -0.01592 2.62514 R14 2.08217 -0.00001 0.00000 0.00070 0.00070 2.08288 R15 2.61164 -0.00010 0.00000 -0.00226 -0.00248 2.60916 R16 2.08013 -0.00001 0.00000 -0.00359 -0.00352 2.07661 R17 2.07662 0.00001 0.00000 -0.00022 -0.00022 2.07639 A1 2.01262 -0.00005 0.00000 -0.01398 -0.01436 1.99826 A2 2.09415 0.00001 0.00000 0.00005 0.00040 2.09455 A3 2.09401 0.00004 0.00000 0.01068 0.01068 2.10469 A4 1.07903 -0.00002 0.00000 0.01035 0.01004 1.08906 A5 1.38155 -0.00007 0.00000 -0.04766 -0.04753 1.33401 A6 2.09396 -0.00004 0.00000 0.00695 0.00682 2.10078 A7 2.09405 0.00007 0.00000 0.00782 0.00782 2.10187 A8 2.01248 -0.00004 0.00000 -0.01752 -0.01747 1.99502 A9 1.38159 -0.00007 0.00000 -0.05058 -0.05033 1.33126 A10 2.01503 0.00005 0.00000 0.03371 0.03330 2.04834 A11 1.47991 0.00001 0.00000 0.01228 0.01212 1.49203 A12 1.56457 -0.00008 0.00000 -0.03950 -0.03921 1.52536 A13 2.00286 -0.00003 0.00000 0.00413 0.00399 2.00685 A14 2.11593 0.00003 0.00000 -0.00660 -0.00648 2.10945 A15 2.09444 0.00001 0.00000 0.00124 0.00126 2.09569 A16 1.40094 -0.00003 0.00000 -0.04334 -0.04357 1.35737 A17 2.08815 0.00002 0.00000 0.00419 0.00445 2.09260 A18 2.11495 -0.00002 0.00000 -0.00804 -0.00857 2.10638 A19 2.06638 0.00000 0.00000 0.00336 0.00360 2.06998 A20 2.06631 0.00000 0.00000 0.00413 0.00443 2.07073 A21 2.11498 0.00002 0.00000 -0.00393 -0.00459 2.11039 A22 2.08824 -0.00001 0.00000 0.00030 0.00062 2.08886 A23 2.11631 -0.00002 0.00000 -0.02121 -0.02128 2.09503 A24 2.09411 -0.00001 0.00000 0.00176 0.00182 2.09592 A25 2.00234 0.00003 0.00000 0.01341 0.01328 2.01562 A26 1.40315 -0.00018 0.00000 -0.04175 -0.04172 1.36143 D1 1.58039 0.00006 0.00000 0.03147 0.03151 1.61189 D2 -1.98607 0.00006 0.00000 0.02607 0.02616 -1.95991 D3 -1.98485 -0.00003 0.00000 -0.01040 -0.00979 -1.99464 D4 1.58157 -0.00003 0.00000 -0.00223 -0.00168 1.57989 D5 -2.69701 0.00005 0.00000 0.01310 0.01328 -2.68373 D6 -0.00082 0.00003 0.00000 0.00171 0.00173 0.00090 D7 -0.00009 0.00003 0.00000 0.00133 0.00136 0.00127 D8 2.69610 0.00001 0.00000 -0.01006 -0.01020 2.68590 D9 -0.23339 -0.00003 0.00000 0.05579 0.05662 -0.17677 D10 -2.24017 -0.00001 0.00000 0.04117 0.04122 -2.19894 D11 1.94552 -0.00003 0.00000 0.03635 0.03647 1.98199 D12 0.85016 -0.00001 0.00000 0.03559 0.03561 0.88577 D13 -1.58415 -0.00001 0.00000 -0.03246 -0.03269 -1.61684 D14 1.98296 -0.00001 0.00000 -0.02744 -0.02756 1.95540 D15 -0.84597 0.00002 0.00000 -0.00827 -0.00882 -0.85479 D16 -0.28731 0.00000 0.00000 -0.03050 -0.03038 -0.31769 D17 1.39249 0.00003 0.00000 0.00408 0.00450 1.39699 D18 -2.14250 0.00006 0.00000 0.00125 0.00167 -2.14083 D19 1.47020 0.00001 0.00000 -0.02498 -0.02506 1.44513 D20 -1.49143 0.00002 0.00000 -0.02216 -0.02213 -1.51356 D21 -2.71992 0.00002 0.00000 -0.01366 -0.01356 -2.73347 D22 0.60164 0.00003 0.00000 -0.01084 -0.01063 0.59102 D23 0.00802 0.00004 0.00000 -0.01613 -0.01606 -0.00804 D24 -2.95361 0.00006 0.00000 -0.01332 -0.01312 -2.96673 D25 2.96767 -0.00005 0.00000 0.00249 0.00236 2.97004 D26 0.00355 -0.00011 0.00000 -0.00074 -0.00070 0.00286 D27 0.00387 -0.00004 0.00000 0.00517 0.00515 0.00902 D28 -2.96025 -0.00010 0.00000 0.00194 0.00209 -2.95816 D29 -0.60782 0.00005 0.00000 -0.00853 -0.00871 -0.61653 D30 2.94887 0.00007 0.00000 0.00530 0.00502 2.95389 D31 2.71344 0.00000 0.00000 -0.01218 -0.01217 2.70126 D32 -0.01305 0.00001 0.00000 0.00165 0.00155 -0.01150 D33 2.14295 0.00005 0.00000 0.00336 0.00297 2.14592 D34 -1.39338 0.00003 0.00000 -0.01186 -0.01224 -1.40562 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.117259 0.001800 NO RMS Displacement 0.034779 0.001200 NO Predicted change in Energy=-4.750272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683682 2.011211 -0.881628 2 1 0 -0.362009 2.002961 -1.936773 3 1 0 -1.560107 2.642700 -0.677268 4 6 0 -0.377026 0.943528 -0.056150 5 1 0 -1.009284 0.714204 0.814687 6 1 0 0.188682 0.082179 -0.445103 7 6 0 0.661679 3.615586 -0.471080 8 1 0 0.222635 3.738928 0.531158 9 1 0 0.343862 4.361391 -1.211599 10 6 0 1.846374 2.928573 -0.645633 11 1 0 2.469175 3.124310 -1.533442 12 6 0 2.162411 1.843620 0.162312 13 1 0 3.030465 1.219823 -0.106440 14 6 0 1.300208 1.423927 1.155701 15 1 0 0.707552 2.159838 1.716744 16 1 0 1.473577 0.467264 1.667616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103119 0.000000 3 H 1.099392 1.852311 0.000000 4 C 1.383979 2.158556 2.161632 0.000000 5 H 2.160030 3.106508 2.499686 1.100316 0.000000 6 H 2.161651 2.493540 3.109410 1.101468 1.849770 7 C 2.133674 2.407644 2.434205 2.896717 3.586549 8 H 2.408813 3.073446 2.416646 2.918696 3.278257 9 H 2.586131 2.566383 2.620020 3.679202 4.386207 10 C 2.701561 2.720433 3.418602 3.038323 3.897532 11 H 3.406516 3.071758 4.147299 3.878022 4.839628 12 C 3.036139 3.286980 3.898790 2.703078 3.429405 13 H 3.875835 3.933484 4.839811 3.419044 4.174170 14 C 2.903692 3.558319 3.609236 2.124260 2.440032 15 H 2.951128 3.810086 3.332676 2.408084 2.418903 16 H 3.679155 4.326587 4.408429 2.573505 2.636867 6 7 8 9 10 6 H 0.000000 7 C 3.565020 0.000000 8 H 3.784977 1.101115 0.000000 9 H 4.350086 1.097998 1.854551 0.000000 10 C 3.300018 1.380564 2.162878 2.151935 0.000000 11 H 3.954705 2.153370 3.112438 2.480102 1.101997 12 C 2.714265 2.406916 2.736964 3.396163 1.389165 13 H 3.079717 3.388774 3.825746 4.278862 2.147702 14 C 2.366084 2.803124 2.628773 3.891966 2.409784 15 H 3.042938 2.628285 2.033294 3.681616 2.732892 16 H 2.502564 3.891675 3.682415 4.972963 3.398256 11 12 13 14 15 11 H 0.000000 12 C 2.147057 0.000000 13 H 2.445087 1.102210 0.000000 14 C 3.389583 1.380708 2.151382 0.000000 15 H 3.820632 2.152409 3.098959 1.098897 0.000000 16 H 4.277602 2.152855 2.477402 1.098781 1.858498 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 1.458353 -0.691143 -0.259720 2 1 0 1.267544 -1.228189 -1.204202 3 1 0 2.037513 -1.261948 0.480158 4 6 0 1.457477 0.692665 -0.237966 5 1 0 2.038702 1.237403 0.521069 6 1 0 1.266223 1.264949 -1.159456 7 6 0 -0.392258 -1.399577 0.531435 8 1 0 -0.126322 -1.009644 1.526265 9 1 0 -0.278427 -2.485244 0.413237 10 6 0 -1.242900 -0.698574 -0.299805 11 1 0 -1.801992 -1.229155 -1.087395 12 6 0 -1.244797 0.690584 -0.303819 13 1 0 -1.812303 1.215909 -1.089210 14 6 0 -0.395668 1.403517 0.519017 15 1 0 -0.153334 1.023464 1.521219 16 1 0 -0.278854 2.487630 0.383468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947520 3.8518001 2.4735720 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 142.3001201585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000040 0.002846 0.000487 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112394446411 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001703259 -0.001585193 -0.000830229 2 1 -0.000072312 -0.000219279 0.002160430 3 1 0.001179300 0.000861804 0.001777669 4 6 0.000042286 -0.000126699 -0.001213053 5 1 0.001375514 0.002142222 0.000945872 6 1 -0.001187262 0.000761218 -0.001308134 7 6 -0.002475582 0.001857900 -0.001183597 8 1 -0.001556992 -0.000233467 -0.001291678 9 1 -0.000547228 0.000156142 -0.000265388 10 6 -0.000439849 0.006672524 -0.005953365 11 1 0.000042299 0.000539134 0.000084965 12 6 0.005394717 -0.008090511 0.003594372 13 1 -0.000077424 -0.000200425 -0.000125141 14 6 -0.000000467 -0.001384338 0.002158136 15 1 -0.002973803 -0.001453416 0.001110206 16 1 -0.000406457 0.000302383 0.000338936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008090511 RMS 0.002288279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011607804 RMS 0.001691719 Search for a saddle point. Step number 26 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21032 0.00575 0.00952 0.01982 0.02137 Eigenvalues --- 0.02425 0.02477 0.02970 0.03328 0.03614 Eigenvalues --- 0.03882 0.04480 0.05223 0.05791 0.06489 Eigenvalues --- 0.08415 0.08947 0.09953 0.10242 0.11520 Eigenvalues --- 0.12286 0.12829 0.13538 0.14263 0.16538 Eigenvalues --- 0.18254 0.19225 0.27363 0.28770 0.32676 Eigenvalues --- 0.34029 0.34978 0.35538 0.36042 0.36225 Eigenvalues --- 0.37668 0.38825 0.39073 0.53973 0.75793 Eigenvalues --- 0.78289 0.93306 Eigenvectors required to have negative eigenvalues: D5 D3 R4 R13 R3 1 0.29403 -0.25306 -0.25191 -0.23476 0.22287 D31 D33 A26 D14 R8 1 -0.21719 0.21535 -0.21416 0.21377 -0.20504 RFO step: Lambda0=3.048004762D-05 Lambda=-1.38914484D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03004943 RMS(Int)= 0.00059121 Iteration 2 RMS(Cart)= 0.00075440 RMS(Int)= 0.00019246 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00019246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08459 -0.00153 0.00000 -0.00626 -0.00630 2.07830 R2 2.07755 0.00052 0.00000 0.00139 0.00157 2.07912 R3 2.61534 -0.00163 0.00000 -0.00225 -0.00201 2.61334 R4 4.54979 -0.00017 0.00000 -0.01145 -0.01133 4.53846 R5 4.56680 -0.00207 0.00000 -0.16097 -0.16110 4.40570 R6 2.07930 0.00098 0.00000 -0.00061 -0.00043 2.07886 R7 2.08147 -0.00074 0.00000 -0.00335 -0.00335 2.07812 R8 4.57106 -0.00175 0.00000 -0.17194 -0.17200 4.39906 R9 2.08081 0.00010 0.00000 -0.00067 -0.00053 2.08028 R10 2.07492 0.00044 0.00000 0.00153 0.00153 2.07645 R11 2.60889 0.00319 0.00000 0.00295 0.00288 2.61177 R12 2.08247 0.00005 0.00000 -0.00048 -0.00048 2.08199 R13 2.62514 0.01161 0.00000 0.01727 0.01702 2.64216 R14 2.08288 0.00008 0.00000 -0.00079 -0.00079 2.08208 R15 2.60916 0.00382 0.00000 0.00279 0.00260 2.61176 R16 2.07661 0.00148 0.00000 0.00353 0.00357 2.08018 R17 2.07639 -0.00017 0.00000 0.00022 0.00022 2.07661 A1 1.99826 0.00098 0.00000 0.01424 0.01399 2.01224 A2 2.09455 -0.00114 0.00000 -0.00252 -0.00228 2.09227 A3 2.10469 -0.00008 0.00000 -0.00980 -0.00980 2.09490 A4 1.08906 0.00030 0.00000 -0.00861 -0.00882 1.08024 A5 1.33401 0.00104 0.00000 0.03857 0.03863 1.37265 A6 2.10078 0.00018 0.00000 -0.00624 -0.00630 2.09449 A7 2.10187 -0.00172 0.00000 -0.00774 -0.00776 2.09411 A8 1.99502 0.00111 0.00000 0.01642 0.01645 2.01147 A9 1.33126 0.00265 0.00000 0.04520 0.04537 1.37663 A10 2.04834 -0.00043 0.00000 -0.02560 -0.02588 2.02246 A11 1.49203 0.00017 0.00000 -0.00953 -0.00964 1.48239 A12 1.52536 0.00056 0.00000 0.03277 0.03296 1.55832 A13 2.00685 -0.00006 0.00000 -0.00358 -0.00365 2.00320 A14 2.10945 -0.00064 0.00000 0.00407 0.00413 2.11358 A15 2.09569 0.00066 0.00000 -0.00039 -0.00038 2.09531 A16 1.35737 0.00043 0.00000 0.03524 0.03509 1.39245 A17 2.09260 -0.00051 0.00000 -0.00392 -0.00370 2.08890 A18 2.10638 0.00045 0.00000 0.00787 0.00744 2.11382 A19 2.06998 0.00003 0.00000 -0.00356 -0.00337 2.06662 A20 2.07073 0.00030 0.00000 -0.00463 -0.00437 2.06636 A21 2.11039 -0.00068 0.00000 0.00485 0.00429 2.11469 A22 2.08886 0.00025 0.00000 -0.00071 -0.00044 2.08842 A23 2.09503 0.00151 0.00000 0.02133 0.02124 2.11627 A24 2.09592 0.00037 0.00000 -0.00150 -0.00145 2.09448 A25 2.01562 -0.00152 0.00000 -0.01375 -0.01384 2.00178 A26 1.36143 0.00106 0.00000 0.03810 0.03806 1.39949 D1 1.61189 -0.00094 0.00000 -0.02520 -0.02516 1.58674 D2 -1.95991 -0.00150 0.00000 -0.02293 -0.02289 -1.98280 D3 -1.99464 0.00050 0.00000 0.00680 0.00725 -1.98739 D4 1.57989 0.00134 0.00000 0.00252 0.00294 1.58283 D5 -2.68373 0.00017 0.00000 -0.01358 -0.01344 -2.69717 D6 0.00090 -0.00065 0.00000 -0.00327 -0.00326 -0.00236 D7 0.00127 -0.00018 0.00000 -0.00512 -0.00509 -0.00383 D8 2.68590 -0.00100 0.00000 0.00519 0.00509 2.69099 D9 -0.17677 -0.00010 0.00000 -0.04562 -0.04507 -0.22184 D10 -2.19894 -0.00005 0.00000 -0.03226 -0.03220 -2.23114 D11 1.98199 -0.00063 0.00000 -0.02894 -0.02885 1.95313 D12 0.88577 -0.00056 0.00000 -0.03052 -0.03041 0.85536 D13 -1.61684 -0.00081 0.00000 0.02689 0.02672 -1.59012 D14 1.95540 0.00066 0.00000 0.02276 0.02266 1.97806 D15 -0.85479 -0.00106 0.00000 0.01097 0.01060 -0.84419 D16 -0.31769 0.00002 0.00000 0.02403 0.02412 -0.29356 D17 1.39699 -0.00003 0.00000 -0.00399 -0.00369 1.39330 D18 -2.14083 0.00002 0.00000 -0.00390 -0.00362 -2.14445 D19 1.44513 0.00070 0.00000 0.02168 0.02164 1.46677 D20 -1.51356 0.00088 0.00000 0.01956 0.01960 -1.49395 D21 -2.73347 0.00037 0.00000 0.01397 0.01405 -2.71943 D22 0.59102 0.00055 0.00000 0.01185 0.01201 0.60303 D23 -0.00804 0.00024 0.00000 0.01342 0.01347 0.00543 D24 -2.96673 0.00043 0.00000 0.01130 0.01143 -2.95530 D25 2.97004 -0.00038 0.00000 -0.00458 -0.00466 2.96537 D26 0.00286 0.00041 0.00000 -0.00130 -0.00125 0.00161 D27 0.00902 -0.00014 0.00000 -0.00661 -0.00662 0.00240 D28 -2.95816 0.00065 0.00000 -0.00333 -0.00321 -2.96137 D29 -0.61653 -0.00052 0.00000 0.00832 0.00821 -0.60832 D30 2.95389 -0.00112 0.00000 -0.00452 -0.00475 2.94914 D31 2.70126 0.00027 0.00000 0.01201 0.01204 2.71331 D32 -0.01150 -0.00032 0.00000 -0.00083 -0.00091 -0.01241 D33 2.14592 -0.00231 0.00000 -0.00557 -0.00590 2.14002 D34 -1.40562 -0.00134 0.00000 0.00911 0.00878 -1.39684 Item Value Threshold Converged? Maximum Force 0.011608 0.000450 NO RMS Force 0.001692 0.000300 NO Maximum Displacement 0.097419 0.001800 NO RMS Displacement 0.029891 0.001200 NO Predicted change in Energy=-7.317545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.683487 2.016564 -0.872379 2 1 0 -0.395272 2.002743 -1.933638 3 1 0 -1.537863 2.664398 -0.625716 4 6 0 -0.373285 0.941102 -0.060210 5 1 0 -0.978645 0.735090 0.834938 6 1 0 0.158664 0.073373 -0.476632 7 6 0 0.657573 3.613049 -0.496157 8 1 0 0.196942 3.746242 0.494760 9 1 0 0.345004 4.347139 -1.251664 10 6 0 1.853496 2.935860 -0.642274 11 1 0 2.492694 3.139691 -1.516180 12 6 0 2.171942 1.847299 0.175352 13 1 0 3.051335 1.236466 -0.084448 14 6 0 1.301290 1.410412 1.155784 15 1 0 0.672728 2.117939 1.717962 16 1 0 1.481398 0.452678 1.663603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099787 0.000000 3 H 1.100222 1.858484 0.000000 4 C 1.382918 2.153439 2.155409 0.000000 5 H 2.155047 3.100369 2.483640 1.100087 0.000000 6 H 2.154490 2.480359 3.100620 1.099696 1.857837 7 C 2.118668 2.401650 2.395133 2.896898 3.568147 8 H 2.374029 3.047561 2.331395 2.915812 3.250349 9 H 2.575507 2.551332 2.601657 3.679211 4.376398 10 C 2.708199 2.755955 3.402247 3.045721 3.878991 11 H 3.429872 3.131656 4.155023 3.894545 4.833225 12 C 3.046287 3.326047 3.882269 2.711985 3.405622 13 H 3.895932 3.985698 4.836600 3.437419 4.163819 14 C 2.901759 3.574033 3.578689 2.122050 2.399397 15 H 2.925656 3.806321 3.267745 2.375076 2.327883 16 H 3.682889 4.343356 4.387325 2.578748 2.611179 6 7 8 9 10 6 H 0.000000 7 C 3.574717 0.000000 8 H 3.799347 1.100834 0.000000 9 H 4.347468 1.098808 1.852835 0.000000 10 C 3.330725 1.382088 2.166503 2.153745 0.000000 11 H 3.991324 2.152251 3.111633 2.477997 1.101740 12 C 2.761373 2.421180 2.758375 3.409293 1.398172 13 H 3.142314 3.398198 3.844739 4.285197 2.152656 14 C 2.399594 2.827524 2.666953 3.915950 2.421764 15 H 3.043149 2.671686 2.091403 3.727656 2.762955 16 H 2.544426 3.915507 3.723383 4.995699 3.409064 11 12 13 14 15 11 H 0.000000 12 C 2.152775 0.000000 13 H 2.446264 1.101792 0.000000 14 C 3.398418 1.382083 2.151997 0.000000 15 H 3.849146 2.168071 3.111823 1.100785 0.000000 16 H 4.284132 2.153302 2.476834 1.098896 1.852025 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 1.463118 -0.675432 -0.253670 2 1 0 1.307773 -1.222369 -1.195083 3 1 0 2.020818 -1.222315 0.521171 4 6 0 1.448549 0.707404 -0.249854 5 1 0 1.991739 1.261138 0.530219 6 1 0 1.284039 1.257866 -1.187543 7 6 0 -0.366412 -1.416658 0.515847 8 1 0 -0.082270 -1.041341 1.510954 9 1 0 -0.241193 -2.499722 0.379200 10 6 0 -1.244581 -0.714572 -0.287933 11 1 0 -1.820933 -1.246911 -1.061409 12 6 0 -1.263050 0.683478 -0.288877 13 1 0 -1.855209 1.199112 -1.061802 14 6 0 -0.402928 1.410627 0.512120 15 1 0 -0.109395 1.049885 1.509834 16 1 0 -0.303542 2.495576 0.368659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741283 3.8576272 2.4554043 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 142.1914399881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000312 -0.002543 -0.005284 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) = 0.111666921753 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 0.000070481 -0.000116653 -0.000025011 2 1 -0.000094801 0.000132849 -0.000013463 3 1 0.000270742 0.000163909 0.000124376 4 6 0.000052739 -0.000071567 0.000034106 5 1 0.000259456 0.000171871 0.000202723 6 1 -0.000018003 -0.000012468 0.000001862 7 6 0.000247933 -0.000087346 0.000066058 8 1 -0.000287338 -0.000061306 -0.000164026 9 1 -0.000016788 -0.000057339 -0.000051217 10 6 -0.000042972 -0.000471642 0.000451053 11 1 0.000060904 0.000063889 0.000069392 12 6 -0.000421547 0.000372911 -0.000253409 13 1 -0.000025788 -0.000009684 -0.000022855 14 6 0.000156528 0.000127628 -0.000115358 15 1 -0.000222134 -0.000135453 -0.000258292 16 1 0.000010589 -0.000009598 -0.000045940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471642 RMS 0.000177686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707496 RMS 0.000116522 Search for a saddle point. Step number 27 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21027 0.00539 0.00923 0.01962 0.02043 Eigenvalues --- 0.02403 0.02496 0.02952 0.03240 0.03607 Eigenvalues --- 0.03885 0.04449 0.05208 0.06185 0.06499 Eigenvalues --- 0.08444 0.08912 0.09955 0.10287 0.11592 Eigenvalues --- 0.12288 0.12840 0.13560 0.14323 0.16608 Eigenvalues --- 0.18260 0.19176 0.27104 0.28686 0.32641 Eigenvalues --- 0.34054 0.35011 0.35527 0.36026 0.36229 Eigenvalues --- 0.37675 0.38806 0.38969 0.53265 0.75778 Eigenvalues --- 0.78218 0.92926 Eigenvectors required to have negative eigenvalues: D5 D3 R4 R13 R3 1 0.29095 -0.25606 -0.25581 -0.23035 0.22151 D31 A26 D33 D14 R8 1 -0.22002 -0.21545 0.21417 0.21285 -0.21087 RFO step: Lambda0=2.148879423D-07 Lambda=-3.69970856D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00710387 RMS(Int)= 0.00003902 Iteration 2 RMS(Cart)= 0.00004342 RMS(Int)= 0.00001196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07830 -0.00001 0.00000 -0.00029 -0.00029 2.07801 R2 2.07912 -0.00001 0.00000 -0.00039 -0.00038 2.07874 R3 2.61334 0.00006 0.00000 0.00041 0.00041 2.61375 R4 4.53846 -0.00004 0.00000 0.00476 0.00476 4.54322 R5 4.40570 -0.00027 0.00000 -0.04410 -0.04411 4.36159 R6 2.07886 0.00000 0.00000 0.00063 0.00063 2.07949 R7 2.07812 0.00000 0.00000 -0.00008 -0.00008 2.07804 R8 4.39906 -0.00035 0.00000 -0.03647 -0.03646 4.36260 R9 2.08028 -0.00002 0.00000 0.00016 0.00015 2.08043 R10 2.07645 0.00000 0.00000 0.00009 0.00009 2.07654 R11 2.61177 -0.00021 0.00000 -0.00052 -0.00053 2.61124 R12 2.08199 -0.00001 0.00000 0.00037 0.00037 2.08236 R13 2.64216 -0.00071 0.00000 -0.00381 -0.00382 2.63835 R14 2.08208 -0.00001 0.00000 0.00027 0.00027 2.08235 R15 2.61176 -0.00033 0.00000 -0.00072 -0.00072 2.61104 R16 2.08018 -0.00007 0.00000 -0.00011 -0.00011 2.08007 R17 2.07661 -0.00001 0.00000 -0.00025 -0.00025 2.07636 A1 2.01224 -0.00006 0.00000 -0.00132 -0.00135 2.01089 A2 2.09227 0.00007 0.00000 0.00344 0.00345 2.09572 A3 2.09490 0.00001 0.00000 0.00052 0.00051 2.09540 A4 1.08024 -0.00006 0.00000 -0.00170 -0.00171 1.07854 A5 1.37265 0.00005 0.00000 0.01241 0.01242 1.38507 A6 2.09449 0.00000 0.00000 0.00026 0.00024 2.09473 A7 2.09411 0.00003 0.00000 -0.00006 -0.00005 2.09405 A8 2.01147 -0.00001 0.00000 0.00074 0.00075 2.01222 A9 1.37663 -0.00006 0.00000 0.00612 0.00612 1.38275 A10 2.02246 -0.00001 0.00000 -0.01031 -0.01033 2.01213 A11 1.48239 -0.00002 0.00000 -0.00334 -0.00334 1.47904 A12 1.55832 -0.00003 0.00000 0.00893 0.00895 1.56727 A13 2.00320 -0.00003 0.00000 -0.00048 -0.00050 2.00270 A14 2.11358 0.00006 0.00000 0.00322 0.00324 2.11682 A15 2.09531 -0.00001 0.00000 -0.00133 -0.00133 2.09398 A16 1.39245 0.00000 0.00000 0.01086 0.01085 1.40330 A17 2.08890 0.00000 0.00000 -0.00114 -0.00114 2.08776 A18 2.11382 0.00003 0.00000 0.00148 0.00148 2.11530 A19 2.06662 -0.00002 0.00000 -0.00031 -0.00031 2.06631 A20 2.06636 -0.00003 0.00000 0.00030 0.00030 2.06666 A21 2.11469 0.00006 0.00000 0.00026 0.00026 2.11495 A22 2.08842 -0.00002 0.00000 -0.00018 -0.00019 2.08824 A23 2.11627 -0.00008 0.00000 -0.00260 -0.00258 2.11369 A24 2.09448 -0.00003 0.00000 0.00018 0.00017 2.09464 A25 2.00178 0.00010 0.00000 0.00352 0.00351 2.00529 A26 1.39949 -0.00005 0.00000 0.00474 0.00474 1.40423 D1 1.58674 -0.00004 0.00000 -0.00981 -0.00980 1.57694 D2 -1.98280 0.00001 0.00000 -0.00339 -0.00338 -1.98618 D3 -1.98739 -0.00004 0.00000 0.00320 0.00319 -1.98420 D4 1.58283 -0.00011 0.00000 -0.00400 -0.00400 1.57884 D5 -2.69717 -0.00004 0.00000 -0.00152 -0.00152 -2.69869 D6 -0.00236 -0.00001 0.00000 0.00108 0.00107 -0.00128 D7 -0.00383 -0.00001 0.00000 0.00481 0.00480 0.00098 D8 2.69099 0.00003 0.00000 0.00740 0.00740 2.69839 D9 -0.22184 -0.00011 0.00000 -0.01564 -0.01559 -0.23744 D10 -2.23114 -0.00007 0.00000 -0.01212 -0.01213 -2.24328 D11 1.95313 -0.00006 0.00000 -0.01002 -0.01002 1.94311 D12 0.85536 -0.00001 0.00000 -0.00507 -0.00509 0.85028 D13 -1.59012 0.00011 0.00000 0.00932 0.00931 -1.58081 D14 1.97806 0.00006 0.00000 0.00703 0.00703 1.98509 D15 -0.84419 0.00006 0.00000 -0.00571 -0.00575 -0.84994 D16 -0.29356 0.00003 0.00000 0.00781 0.00780 -0.28576 D17 1.39330 -0.00001 0.00000 -0.00192 -0.00190 1.39141 D18 -2.14445 0.00005 0.00000 0.00147 0.00149 -2.14295 D19 1.46677 0.00003 0.00000 0.00471 0.00470 1.47148 D20 -1.49395 0.00002 0.00000 0.00452 0.00452 -1.48943 D21 -2.71943 0.00001 0.00000 -0.00057 -0.00056 -2.71999 D22 0.60303 0.00001 0.00000 -0.00075 -0.00074 0.60229 D23 0.00543 0.00007 0.00000 0.00326 0.00327 0.00870 D24 -2.95530 0.00006 0.00000 0.00308 0.00309 -2.95221 D25 2.96537 -0.00001 0.00000 0.00218 0.00218 2.96755 D26 0.00161 -0.00007 0.00000 -0.00025 -0.00025 0.00136 D27 0.00240 -0.00002 0.00000 0.00208 0.00209 0.00449 D28 -2.96137 -0.00008 0.00000 -0.00035 -0.00034 -2.96171 D29 -0.60832 0.00007 0.00000 0.00478 0.00478 -0.60354 D30 2.94914 0.00007 0.00000 0.00088 0.00087 2.95001 D31 2.71331 0.00001 0.00000 0.00227 0.00228 2.71559 D32 -0.01241 0.00001 0.00000 -0.00163 -0.00163 -0.01404 D33 2.14002 0.00015 0.00000 0.00402 0.00402 2.14404 D34 -1.39684 0.00012 0.00000 0.00708 0.00708 -1.38976 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.023053 0.001800 NO RMS Displacement 0.007100 0.001200 NO Predicted change in Energy=-1.847882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684813 2.015712 -0.870065 2 1 0 -0.407221 2.004121 -1.934022 3 1 0 -1.530591 2.670606 -0.613517 4 6 0 -0.371926 0.938931 -0.060307 5 1 0 -0.969639 0.735928 0.841053 6 1 0 0.153952 0.069585 -0.480928 7 6 0 0.658660 3.611880 -0.499090 8 1 0 0.189732 3.744940 0.488034 9 1 0 0.348967 4.343867 -1.257885 10 6 0 1.855846 2.936305 -0.639590 11 1 0 2.498643 3.142565 -1.510530 12 6 0 2.172690 1.848814 0.176629 13 1 0 3.055722 1.241189 -0.078916 14 6 0 1.299447 1.408721 1.152778 15 1 0 0.665117 2.115733 1.708981 16 1 0 1.479928 0.451147 1.660478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099635 0.000000 3 H 1.100020 1.857390 0.000000 4 C 1.383135 2.155617 2.155747 0.000000 5 H 2.155667 3.102527 2.484637 1.100419 0.000000 6 H 2.154615 2.483712 3.101706 1.099652 1.858523 7 C 2.119032 2.404168 2.385772 2.898153 3.566292 8 H 2.366325 3.041901 2.308055 2.913730 3.243905 9 H 2.576706 2.550176 2.597644 3.680689 4.377384 10 C 2.712114 2.768754 3.396945 3.047629 3.875220 11 H 3.437206 3.149515 4.154769 3.898630 4.832269 12 C 3.047745 3.336902 3.874786 2.712766 3.399148 13 H 3.900950 4.001932 4.833560 3.441000 4.159948 14 C 2.897865 3.577087 3.566689 2.117963 2.387169 15 H 2.912696 3.799189 3.243920 2.364466 2.308590 16 H 3.679350 4.346665 4.377246 2.574568 2.598642 6 7 8 9 10 6 H 0.000000 7 C 3.578116 0.000000 8 H 3.801106 1.100914 0.000000 9 H 4.348699 1.098856 1.852647 0.000000 10 C 3.337619 1.381809 2.168263 2.152720 0.000000 11 H 4.000108 2.151465 3.112584 2.475492 1.101938 12 C 2.770080 2.420183 2.761230 3.407211 1.396153 13 H 3.155082 3.397445 3.847610 4.282885 2.151157 14 C 2.403007 2.827222 2.670444 3.915328 2.419850 15 H 3.040348 2.667223 2.090699 3.723819 2.758072 16 H 2.547435 3.915156 3.726702 4.994916 3.406999 11 12 13 14 15 11 H 0.000000 12 C 2.150940 0.000000 13 H 2.444399 1.101934 0.000000 14 C 3.396688 1.381702 2.151659 0.000000 15 H 3.844666 2.166131 3.110691 1.100728 0.000000 16 H 4.282149 2.152951 2.476446 1.098764 1.853946 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 1.455946 -0.691912 -0.252953 2 1 0 1.302807 -1.241769 -1.192847 3 1 0 1.995822 -1.244106 0.530412 4 6 0 1.456635 0.691222 -0.251271 5 1 0 1.998233 1.240528 0.533494 6 1 0 1.305104 1.241942 -1.190941 7 6 0 -0.383859 -1.413451 0.511766 8 1 0 -0.086455 -1.046562 1.506228 9 1 0 -0.273740 -2.497486 0.369546 10 6 0 -1.255962 -0.697539 -0.285921 11 1 0 -1.843707 -1.221366 -1.056912 12 6 0 -1.255901 0.698613 -0.285740 13 1 0 -1.846940 1.223029 -1.053801 14 6 0 -0.382535 1.413771 0.511055 15 1 0 -0.086849 1.044136 1.504807 16 1 0 -0.270220 2.497429 0.368396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3810302 3.8578643 2.4542544 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 142.2159385294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000457 -0.000365 0.006170 Ang= -0.71 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) = 0.111662026237 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219853 0.000116533 0.000120752 2 1 0.000072887 -0.000109480 0.000052580 3 1 -0.000325651 -0.000146015 0.000044628 4 6 0.000009499 0.000105048 -0.000075852 5 1 -0.000106804 -0.000031206 -0.000226413 6 1 -0.000007484 0.000006016 0.000023745 7 6 -0.000303148 0.000091975 -0.000055499 8 1 0.000190456 0.000140711 -0.000028075 9 1 -0.000040238 0.000018110 -0.000007824 10 6 -0.000154268 0.000866038 -0.000904038 11 1 0.000049643 0.000111983 0.000049149 12 6 0.000735987 -0.001007145 0.000431813 13 1 -0.000046725 -0.000057578 -0.000024528 14 6 -0.000339174 -0.000071541 0.000103338 15 1 0.000045757 -0.000077263 0.000358536 16 1 -0.000000590 0.000043813 0.000137688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007145 RMS 0.000292790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447136 RMS 0.000201307 Search for a saddle point. Step number 28 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20727 0.00062 0.01113 0.01880 0.02108 Eigenvalues --- 0.02383 0.02544 0.03001 0.03138 0.03640 Eigenvalues --- 0.03798 0.04440 0.05148 0.06264 0.06661 Eigenvalues --- 0.08311 0.08986 0.10151 0.10323 0.11588 Eigenvalues --- 0.12296 0.12856 0.13557 0.14279 0.16673 Eigenvalues --- 0.18201 0.19150 0.26701 0.28527 0.32553 Eigenvalues --- 0.34198 0.34990 0.35522 0.36007 0.36233 Eigenvalues --- 0.37699 0.38645 0.39118 0.53267 0.75830 Eigenvalues --- 0.78200 0.92656 Eigenvectors required to have negative eigenvalues: D5 D3 R4 R13 D31 1 0.28808 -0.25969 -0.25374 -0.23261 -0.22237 R3 A26 D33 D14 R8 1 0.22151 -0.21540 0.21208 0.20919 -0.20777 RFO step: Lambda0=1.148824023D-07 Lambda=-1.56916298D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00812025 RMS(Int)= 0.00004400 Iteration 2 RMS(Cart)= 0.00004356 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07801 0.00005 0.00000 0.00029 0.00030 2.07831 R2 2.07874 0.00014 0.00000 0.00067 0.00068 2.07941 R3 2.61375 -0.00011 0.00000 -0.00043 -0.00043 2.61332 R4 4.54322 -0.00010 0.00000 0.00118 0.00117 4.54439 R5 4.36159 0.00016 0.00000 -0.00238 -0.00238 4.35922 R6 2.07949 -0.00001 0.00000 -0.00080 -0.00080 2.07869 R7 2.07804 -0.00002 0.00000 0.00029 0.00029 2.07833 R8 4.36260 0.00008 0.00000 0.02127 0.02127 4.38388 R9 2.08043 -0.00004 0.00000 -0.00079 -0.00079 2.07963 R10 2.07654 0.00003 0.00000 -0.00012 -0.00012 2.07641 R11 2.61124 0.00028 0.00000 0.00004 0.00004 2.61128 R12 2.08236 0.00001 0.00000 -0.00023 -0.00023 2.08213 R13 2.63835 0.00145 0.00000 0.00470 0.00471 2.64305 R14 2.08235 0.00000 0.00000 -0.00043 -0.00043 2.08192 R15 2.61104 0.00055 0.00000 0.00141 0.00141 2.61245 R16 2.08007 0.00008 0.00000 -0.00057 -0.00057 2.07951 R17 2.07636 0.00003 0.00000 0.00038 0.00038 2.07674 A1 2.01089 0.00011 0.00000 0.00386 0.00385 2.01474 A2 2.09572 -0.00013 0.00000 -0.00102 -0.00101 2.09471 A3 2.09540 -0.00004 0.00000 -0.00372 -0.00371 2.09169 A4 1.07854 0.00006 0.00000 0.00146 0.00144 1.07997 A5 1.38507 -0.00008 0.00000 0.00258 0.00255 1.38762 A6 2.09473 -0.00006 0.00000 -0.00041 -0.00040 2.09433 A7 2.09405 0.00001 0.00000 0.00122 0.00122 2.09527 A8 2.01222 -0.00001 0.00000 -0.00150 -0.00151 2.01071 A9 1.38275 0.00016 0.00000 -0.00547 -0.00548 1.37728 A10 2.01213 0.00003 0.00000 -0.00083 -0.00084 2.01129 A11 1.47904 0.00005 0.00000 -0.00283 -0.00282 1.47622 A12 1.56727 -0.00008 0.00000 0.00200 0.00200 1.56927 A13 2.00270 -0.00001 0.00000 0.00261 0.00261 2.00531 A14 2.11682 -0.00003 0.00000 -0.00211 -0.00211 2.11471 A15 2.09398 0.00004 0.00000 0.00016 0.00016 2.09414 A16 1.40330 0.00005 0.00000 0.00443 0.00441 1.40772 A17 2.08776 0.00000 0.00000 0.00017 0.00018 2.08794 A18 2.11530 -0.00008 0.00000 -0.00025 -0.00026 2.11504 A19 2.06631 0.00007 0.00000 0.00023 0.00024 2.06655 A20 2.06666 0.00007 0.00000 -0.00042 -0.00042 2.06624 A21 2.11495 -0.00010 0.00000 -0.00026 -0.00027 2.11468 A22 2.08824 0.00002 0.00000 0.00088 0.00088 2.08912 A23 2.11369 0.00023 0.00000 0.00292 0.00291 2.11660 A24 2.09464 0.00002 0.00000 -0.00061 -0.00061 2.09404 A25 2.00529 -0.00025 0.00000 -0.00353 -0.00353 2.00176 A26 1.40423 -0.00014 0.00000 -0.00807 -0.00805 1.39618 D1 1.57694 0.00005 0.00000 0.00092 0.00093 1.57786 D2 -1.98618 -0.00009 0.00000 -0.00210 -0.00209 -1.98827 D3 -1.98420 0.00008 0.00000 0.00452 0.00451 -1.97969 D4 1.57884 0.00025 0.00000 0.00684 0.00682 1.58565 D5 -2.69869 0.00018 0.00000 0.01662 0.01660 -2.68209 D6 -0.00128 0.00004 0.00000 0.01446 0.01446 0.01317 D7 0.00098 0.00007 0.00000 0.01530 0.01531 0.01628 D8 2.69839 -0.00008 0.00000 0.01315 0.01316 2.71155 D9 -0.23744 0.00006 0.00000 -0.00774 -0.00774 -0.24517 D10 -2.24328 0.00004 0.00000 -0.00920 -0.00920 -2.25248 D11 1.94311 -0.00001 0.00000 -0.00930 -0.00930 1.93381 D12 0.85028 -0.00007 0.00000 -0.00917 -0.00918 0.84110 D13 -1.58081 -0.00019 0.00000 0.00155 0.00158 -1.57923 D14 1.98509 -0.00005 0.00000 0.00295 0.00297 1.98805 D15 -0.84994 -0.00003 0.00000 -0.00504 -0.00503 -0.85497 D16 -0.28576 -0.00001 0.00000 0.00688 0.00689 -0.27887 D17 1.39141 0.00006 0.00000 0.00437 0.00438 1.39579 D18 -2.14295 0.00009 0.00000 0.00625 0.00627 -2.13669 D19 1.47148 0.00006 0.00000 -0.00238 -0.00237 1.46911 D20 -1.48943 0.00007 0.00000 -0.00345 -0.00344 -1.49287 D21 -2.71999 0.00004 0.00000 -0.00273 -0.00273 -2.72272 D22 0.60229 0.00005 0.00000 -0.00380 -0.00380 0.59850 D23 0.00870 0.00005 0.00000 -0.00026 -0.00025 0.00844 D24 -2.95221 0.00006 0.00000 -0.00133 -0.00132 -2.95353 D25 2.96755 -0.00009 0.00000 0.00864 0.00863 2.97618 D26 0.00136 -0.00002 0.00000 0.00728 0.00729 0.00865 D27 0.00449 -0.00007 0.00000 0.00758 0.00758 0.01207 D28 -2.96171 0.00000 0.00000 0.00623 0.00624 -2.95547 D29 -0.60354 -0.00009 0.00000 -0.00548 -0.00549 -0.60903 D30 2.95001 -0.00006 0.00000 -0.00122 -0.00123 2.94879 D31 2.71559 -0.00003 0.00000 -0.00672 -0.00672 2.70887 D32 -0.01404 0.00001 0.00000 -0.00246 -0.00246 -0.01650 D33 2.14404 -0.00022 0.00000 0.00255 0.00253 2.14657 D34 -1.38976 -0.00020 0.00000 -0.00096 -0.00097 -1.39073 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.031599 0.001800 NO RMS Displacement 0.008123 0.001200 NO Predicted change in Energy=-7.795288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686437 2.017594 -0.866204 2 1 0 -0.417035 2.009937 -1.932462 3 1 0 -1.531018 2.669466 -0.596795 4 6 0 -0.368404 0.936593 -0.064503 5 1 0 -0.968704 0.721113 0.831708 6 1 0 0.165059 0.073819 -0.489480 7 6 0 0.661135 3.614787 -0.502424 8 1 0 0.195790 3.750127 0.485618 9 1 0 0.352051 4.344867 -1.263208 10 6 0 1.855648 2.934491 -0.643117 11 1 0 2.497024 3.134773 -1.516339 12 6 0 2.171586 1.848183 0.179271 13 1 0 3.056429 1.241509 -0.071234 14 6 0 1.295226 1.410889 1.154940 15 1 0 0.661461 2.117449 1.711765 16 1 0 1.474703 0.454450 1.665565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099793 0.000000 3 H 1.100379 1.860092 0.000000 4 C 1.382907 2.154926 2.153568 0.000000 5 H 2.154865 3.099363 2.480504 1.099994 0.000000 6 H 2.155279 2.483865 3.102511 1.099803 1.857403 7 C 2.121159 2.404788 2.389158 2.902491 3.579056 8 H 2.367999 3.041534 2.306797 2.921801 3.263549 9 H 2.579199 2.547801 2.607110 3.684058 4.389153 10 C 2.711580 2.771696 3.397336 3.045127 3.879577 11 H 3.435868 3.151215 4.157787 3.892364 4.832220 12 C 3.047953 3.344629 3.871183 2.709607 3.399615 13 H 3.904271 4.014923 4.833213 3.438387 4.157862 14 C 2.894841 3.580887 3.555312 2.116522 2.388650 15 H 2.910794 3.801987 3.231275 2.368580 2.319848 16 H 3.677472 4.352472 4.365653 2.573449 2.595508 6 7 8 9 10 6 H 0.000000 7 C 3.575572 0.000000 8 H 3.803551 1.100495 0.000000 9 H 4.344591 1.098791 1.853787 0.000000 10 C 3.326431 1.381832 2.166664 2.152784 0.000000 11 H 3.982705 2.151494 3.111619 2.475745 1.101814 12 C 2.760751 2.422202 2.759531 3.409529 1.398643 13 H 3.146181 3.399384 3.845322 4.285475 2.152931 14 C 2.401906 2.829504 2.669978 3.917301 2.422487 15 H 3.044391 2.672949 2.094260 3.729288 2.763894 16 H 2.550347 3.917882 3.726845 4.997339 3.409653 11 12 13 14 15 11 H 0.000000 12 C 2.153211 0.000000 13 H 2.446571 1.101705 0.000000 14 C 3.398798 1.382448 2.152680 0.000000 15 H 3.850312 2.168299 3.111628 1.100427 0.000000 16 H 4.284131 2.153417 2.477456 1.098965 1.851773 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 1.448250 -0.708220 -0.247761 2 1 0 1.295306 -1.263031 -1.184957 3 1 0 1.980296 -1.256159 0.544402 4 6 0 1.462528 0.674584 -0.256847 5 1 0 2.017645 1.223920 0.517789 6 1 0 1.308619 1.220758 -1.198957 7 6 0 -0.403541 -1.411880 0.510558 8 1 0 -0.106273 -1.048404 1.505850 9 1 0 -0.305791 -2.496737 0.366091 10 6 0 -1.262894 -0.683285 -0.289519 11 1 0 -1.852943 -1.197610 -1.064958 12 6 0 -1.246637 0.715253 -0.284147 13 1 0 -1.833837 1.248832 -1.048506 14 6 0 -0.363159 1.417334 0.514422 15 1 0 -0.072418 1.045580 1.508508 16 1 0 -0.237884 2.500133 0.374508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738755 3.8596799 2.4541815 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 142.1952178602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000049 0.000092 0.005949 Ang= -0.68 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) = 0.111668826180 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229867 0.000038501 0.000039016 2 1 0.000079496 0.000238431 0.000264213 3 1 -0.000135217 -0.000143663 -0.000383180 4 6 0.000299177 -0.000147244 -0.000061604 5 1 -0.000028196 0.000081432 0.000247939 6 1 -0.000171373 0.000039432 -0.000127648 7 6 0.000330214 -0.000588963 -0.000170689 8 1 -0.000087291 0.000269343 0.000098230 9 1 -0.000124382 -0.000006268 0.000074090 10 6 0.000155312 -0.000893683 0.000845515 11 1 0.000137003 0.000038925 0.000149598 12 6 -0.000543764 0.000996231 -0.000396244 13 1 -0.000171098 -0.000169864 -0.000136811 14 6 0.000576816 0.000042372 -0.000447942 15 1 -0.000192415 0.000180779 -0.000000553 16 1 0.000105584 0.000024240 0.000006070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996231 RMS 0.000320174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001398600 RMS 0.000204614 Search for a saddle point. Step number 29 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.20414 0.00476 0.01068 0.02008 0.02054 Eigenvalues --- 0.02313 0.02561 0.03008 0.03217 0.03621 Eigenvalues --- 0.03919 0.04482 0.05182 0.06361 0.06642 Eigenvalues --- 0.08297 0.08896 0.10157 0.10310 0.11620 Eigenvalues --- 0.12353 0.12858 0.13521 0.14324 0.16665 Eigenvalues --- 0.18135 0.19152 0.26152 0.28492 0.32445 Eigenvalues --- 0.34257 0.34968 0.35518 0.36007 0.36232 Eigenvalues --- 0.37705 0.38584 0.39121 0.53610 0.75866 Eigenvalues --- 0.78214 0.92580 Eigenvectors required to have negative eigenvalues: D5 D3 R4 R13 D31 1 0.28960 -0.26277 -0.25204 -0.22755 -0.22481 R3 A26 D33 R8 D14 1 0.22114 -0.21611 0.20872 -0.20849 0.20378 RFO step: Lambda0=2.341244665D-08 Lambda=-2.77263056D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00894595 RMS(Int)= 0.00005694 Iteration 2 RMS(Cart)= 0.00005846 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 -0.00018 0.00000 -0.00017 -0.00016 2.07815 R2 2.07941 -0.00011 0.00000 -0.00028 -0.00027 2.07914 R3 2.61332 0.00002 0.00000 0.00012 0.00012 2.61343 R4 4.54439 -0.00011 0.00000 -0.00477 -0.00477 4.53962 R5 4.35922 0.00011 0.00000 0.01816 0.01816 4.37737 R6 2.07869 0.00012 0.00000 0.00040 0.00040 2.07909 R7 2.07833 -0.00006 0.00000 -0.00037 -0.00037 2.07795 R8 4.38388 0.00006 0.00000 -0.01057 -0.01056 4.37332 R9 2.07963 0.00010 0.00000 0.00056 0.00056 2.08019 R10 2.07641 -0.00002 0.00000 0.00016 0.00016 2.07658 R11 2.61128 -0.00007 0.00000 0.00023 0.00024 2.61152 R12 2.08213 -0.00003 0.00000 0.00002 0.00002 2.08214 R13 2.64305 -0.00140 0.00000 -0.00194 -0.00194 2.64111 R14 2.08192 -0.00001 0.00000 0.00025 0.00025 2.08217 R15 2.61245 -0.00062 0.00000 -0.00091 -0.00092 2.61153 R16 2.07951 0.00024 0.00000 0.00064 0.00063 2.08014 R17 2.07674 0.00000 0.00000 -0.00018 -0.00018 2.07656 A1 2.01474 -0.00018 0.00000 -0.00265 -0.00267 2.01207 A2 2.09471 -0.00001 0.00000 -0.00078 -0.00077 2.09394 A3 2.09169 0.00022 0.00000 0.00281 0.00282 2.09451 A4 1.07997 0.00001 0.00000 -0.00067 -0.00071 1.07927 A5 1.38762 -0.00004 0.00000 -0.00767 -0.00768 1.37994 A6 2.09433 0.00009 0.00000 -0.00029 -0.00027 2.09406 A7 2.09527 -0.00017 0.00000 -0.00054 -0.00055 2.09472 A8 2.01071 0.00009 0.00000 0.00164 0.00163 2.01234 A9 1.37728 -0.00008 0.00000 0.00472 0.00470 1.38198 A10 2.01129 -0.00004 0.00000 0.00481 0.00479 2.01608 A11 1.47622 -0.00004 0.00000 0.00438 0.00439 1.48061 A12 1.56927 0.00008 0.00000 -0.00502 -0.00502 1.56425 A13 2.00531 -0.00019 0.00000 -0.00254 -0.00254 2.00277 A14 2.11471 0.00016 0.00000 0.00090 0.00089 2.11560 A15 2.09414 0.00002 0.00000 0.00015 0.00016 2.09430 A16 1.40772 -0.00005 0.00000 -0.00792 -0.00795 1.39977 A17 2.08794 0.00002 0.00000 0.00023 0.00024 2.08819 A18 2.11504 0.00015 0.00000 -0.00024 -0.00026 2.11479 A19 2.06655 -0.00017 0.00000 -0.00009 -0.00008 2.06646 A20 2.06624 -0.00001 0.00000 0.00010 0.00011 2.06635 A21 2.11468 0.00011 0.00000 0.00039 0.00036 2.11504 A22 2.08912 -0.00010 0.00000 -0.00083 -0.00082 2.08830 A23 2.11660 -0.00003 0.00000 -0.00041 -0.00042 2.11619 A24 2.09404 -0.00009 0.00000 0.00040 0.00040 2.09444 A25 2.00176 0.00011 0.00000 0.00097 0.00097 2.00274 A26 1.39618 0.00014 0.00000 0.00730 0.00731 1.40349 D1 1.57786 0.00010 0.00000 0.00350 0.00350 1.58137 D2 -1.98827 0.00022 0.00000 0.00265 0.00268 -1.98559 D3 -1.97969 -0.00009 0.00000 -0.00552 -0.00551 -1.98520 D4 1.58565 -0.00015 0.00000 -0.00374 -0.00375 1.58190 D5 -2.68209 -0.00022 0.00000 -0.01695 -0.01696 -2.69906 D6 0.01317 -0.00015 0.00000 -0.01450 -0.01449 -0.00132 D7 0.01628 -0.00020 0.00000 -0.01920 -0.01921 -0.00292 D8 2.71155 -0.00013 0.00000 -0.01675 -0.01674 2.69482 D9 -0.24517 -0.00016 0.00000 0.01318 0.01320 -0.23197 D10 -2.25248 0.00007 0.00000 0.01336 0.01335 -2.23912 D11 1.93381 0.00005 0.00000 0.01290 0.01290 1.94671 D12 0.84110 -0.00001 0.00000 0.01003 0.01000 0.85110 D13 -1.57923 0.00004 0.00000 -0.00464 -0.00461 -1.58385 D14 1.98805 0.00005 0.00000 -0.00648 -0.00647 1.98159 D15 -0.85497 0.00009 0.00000 0.00847 0.00849 -0.84648 D16 -0.27887 0.00008 0.00000 -0.00938 -0.00937 -0.28824 D17 1.39579 -0.00008 0.00000 -0.00288 -0.00288 1.39291 D18 -2.13669 -0.00010 0.00000 -0.00692 -0.00690 -2.14359 D19 1.46911 0.00001 0.00000 0.00160 0.00162 1.47072 D20 -1.49287 0.00000 0.00000 0.00225 0.00227 -1.49059 D21 -2.72272 0.00006 0.00000 0.00427 0.00427 -2.71844 D22 0.59850 0.00006 0.00000 0.00492 0.00493 0.60343 D23 0.00844 0.00000 0.00000 -0.00054 -0.00054 0.00791 D24 -2.95353 0.00000 0.00000 0.00011 0.00012 -2.95341 D25 2.97618 -0.00012 0.00000 -0.01041 -0.01042 2.96577 D26 0.00865 -0.00009 0.00000 -0.00801 -0.00800 0.00065 D27 0.01207 -0.00015 0.00000 -0.00980 -0.00980 0.00227 D28 -2.95547 -0.00011 0.00000 -0.00740 -0.00738 -2.96285 D29 -0.60903 0.00009 0.00000 0.00425 0.00425 -0.60479 D30 2.94879 0.00009 0.00000 0.00133 0.00131 2.95010 D31 2.70887 0.00011 0.00000 0.00659 0.00660 2.71546 D32 -0.01650 0.00011 0.00000 0.00367 0.00367 -0.01284 D33 2.14657 0.00009 0.00000 -0.00524 -0.00527 2.14130 D34 -1.39073 0.00005 0.00000 -0.00257 -0.00259 -1.39332 Item Value Threshold Converged? Maximum Force 0.001399 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.038707 0.001800 NO RMS Displacement 0.008955 0.001200 NO Predicted change in Energy=-1.389818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684098 2.016415 -0.870690 2 1 0 -0.402547 2.003870 -1.933673 3 1 0 -1.533717 2.667913 -0.617278 4 6 0 -0.372500 0.939692 -0.060642 5 1 0 -0.972747 0.736438 0.838718 6 1 0 0.155465 0.070806 -0.479473 7 6 0 0.657970 3.612360 -0.498772 8 1 0 0.192104 3.745925 0.489593 9 1 0 0.347563 4.345174 -1.256506 10 6 0 1.854943 2.936446 -0.640897 11 1 0 2.496945 3.142365 -1.512358 12 6 0 2.172453 1.847972 0.176260 13 1 0 3.053857 1.238998 -0.081263 14 6 0 1.300349 1.409097 1.154342 15 1 0 0.667375 2.115027 1.713524 16 1 0 1.481098 0.451545 1.662218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099709 0.000000 3 H 1.100235 1.858331 0.000000 4 C 1.382969 2.154442 2.155230 0.000000 5 H 2.154934 3.101236 2.482984 1.100208 0.000000 6 H 2.154835 2.482500 3.101176 1.099604 1.858375 7 C 2.118138 2.402265 2.389459 2.897754 3.566377 8 H 2.368398 3.043121 2.316405 2.914872 3.245887 9 H 2.576101 2.550083 2.600198 3.680473 4.376775 10 C 2.710349 2.763553 3.399364 3.047166 3.876226 11 H 3.434899 3.143362 4.156020 3.897814 4.832681 12 C 3.047026 3.332678 3.877847 2.712541 3.400977 13 H 3.898703 3.995395 4.834764 3.439467 4.160826 14 C 2.899590 3.576233 3.571440 2.120130 2.391454 15 H 2.917939 3.802517 3.253172 2.368632 2.314259 16 H 3.681375 4.346063 4.381495 2.577278 2.603972 6 7 8 9 10 6 H 0.000000 7 C 3.577078 0.000000 8 H 3.800912 1.100789 0.000000 9 H 4.348666 1.098876 1.852601 0.000000 10 C 3.335592 1.381956 2.167556 2.153063 0.000000 11 H 3.997981 2.151762 3.111975 2.476298 1.101823 12 C 2.767046 2.421238 2.760831 3.408674 1.397617 13 H 3.150225 3.398152 3.847102 4.284105 2.152189 14 C 2.402319 2.828393 2.670368 3.916700 2.421415 15 H 3.041403 2.671395 2.093733 3.727857 2.761946 16 H 2.547373 3.916398 3.726862 4.996419 3.408641 11 12 13 14 15 11 H 0.000000 12 C 2.152249 0.000000 13 H 2.445606 1.101835 0.000000 14 C 3.398139 1.381963 2.151847 0.000000 15 H 3.848255 2.167893 3.111910 1.100762 0.000000 16 H 4.283735 2.153150 2.476566 1.098870 1.852552 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 1.458548 -0.685246 -0.252939 2 1 0 1.304748 -1.234123 -1.193386 3 1 0 2.006218 -1.234375 0.527466 4 6 0 1.453431 0.697712 -0.251301 5 1 0 1.994874 1.248578 0.532182 6 1 0 1.296888 1.248363 -1.190134 7 6 0 -0.376341 -1.415258 0.513075 8 1 0 -0.083991 -1.045389 1.507793 9 1 0 -0.260478 -2.498976 0.372864 10 6 0 -1.251523 -0.704860 -0.286421 11 1 0 -1.835678 -1.232223 -1.057566 12 6 0 -1.258872 0.692738 -0.286853 13 1 0 -1.850330 1.213339 -1.057043 14 6 0 -0.390825 1.413097 0.511519 15 1 0 -0.094523 1.048318 1.506918 16 1 0 -0.284235 2.497384 0.368425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764382 3.8581621 2.4541213 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 142.1988629181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000279 -0.000020 -0.008465 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655264293 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 0.000030355 -0.000038186 -0.000050410 2 1 -0.000039106 0.000021749 0.000014657 3 1 -0.000002557 -0.000023299 0.000009077 4 6 0.000040314 0.000077902 0.000062177 5 1 -0.000008032 -0.000038428 -0.000020828 6 1 0.000006575 0.000006317 0.000008165 7 6 0.000105656 -0.000002489 0.000031310 8 1 -0.000014125 0.000046193 -0.000004572 9 1 -0.000039177 -0.000034143 -0.000022537 10 6 -0.000039239 -0.000170674 0.000095420 11 1 0.000046798 0.000039321 0.000048275 12 6 -0.000116677 0.000076775 -0.000027256 13 1 -0.000029226 -0.000021680 -0.000018445 14 6 0.000032905 0.000055463 -0.000132412 15 1 0.000011555 -0.000005311 0.000000503 16 1 0.000013982 0.000010489 0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170674 RMS 0.000051867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188715 RMS 0.000035426 Search for a saddle point. Step number 30 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 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 --- -0.19885 0.00484 0.01087 0.01409 0.02054 Eigenvalues --- 0.02068 0.02561 0.03035 0.03195 0.03595 Eigenvalues --- 0.03946 0.04415 0.05138 0.06449 0.06638 Eigenvalues --- 0.08347 0.08620 0.10057 0.10259 0.11648 Eigenvalues --- 0.12354 0.12840 0.13437 0.14254 0.16315 Eigenvalues --- 0.18070 0.19126 0.25160 0.28265 0.32239 Eigenvalues --- 0.34257 0.34959 0.35432 0.35994 0.36235 Eigenvalues --- 0.37639 0.38449 0.39136 0.52953 0.75887 Eigenvalues --- 0.78124 0.92005 Eigenvectors required to have negative eigenvalues: D5 R4 D3 R13 R3 1 0.29819 -0.27486 -0.25860 -0.23076 0.22215 A26 D31 D14 A4 D33 1 -0.22211 -0.21180 0.20863 -0.19624 0.19476 RFO step: Lambda0=1.786652525D-08 Lambda=-6.74344196D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127525 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07815 -0.00002 0.00000 -0.00012 -0.00012 2.07802 R2 2.07914 0.00000 0.00000 -0.00014 -0.00014 2.07901 R3 2.61343 -0.00002 0.00000 -0.00002 -0.00002 2.61341 R4 4.53962 -0.00002 0.00000 -0.00025 -0.00025 4.53937 R5 4.37737 0.00002 0.00000 -0.00083 -0.00083 4.37654 R6 2.07909 -0.00001 0.00000 -0.00003 -0.00003 2.07906 R7 2.07795 0.00000 0.00000 0.00003 0.00003 2.07798 R8 4.37332 -0.00003 0.00000 0.00276 0.00276 4.37607 R9 2.08019 0.00000 0.00000 0.00006 0.00006 2.08025 R10 2.07658 0.00000 0.00000 0.00000 0.00000 2.07658 R11 2.61152 -0.00004 0.00000 -0.00002 -0.00002 2.61150 R12 2.08214 0.00000 0.00000 0.00004 0.00004 2.08218 R13 2.64111 -0.00019 0.00000 -0.00039 -0.00040 2.64072 R14 2.08217 -0.00001 0.00000 0.00001 0.00001 2.08218 R15 2.61153 -0.00014 0.00000 -0.00012 -0.00012 2.61141 R16 2.08014 -0.00001 0.00000 0.00005 0.00005 2.08019 R17 2.07656 0.00000 0.00000 -0.00002 -0.00002 2.07655 A1 2.01207 -0.00001 0.00000 -0.00005 -0.00005 2.01202 A2 2.09394 0.00002 0.00000 0.00034 0.00034 2.09428 A3 2.09451 -0.00001 0.00000 -0.00030 -0.00030 2.09421 A4 1.07927 -0.00001 0.00000 0.00050 0.00050 1.07976 A5 1.37994 -0.00001 0.00000 0.00060 0.00060 1.38054 A6 2.09406 0.00001 0.00000 0.00027 0.00027 2.09434 A7 2.09472 0.00000 0.00000 -0.00028 -0.00028 2.09445 A8 2.01234 -0.00001 0.00000 -0.00002 -0.00002 2.01231 A9 1.38198 -0.00005 0.00000 -0.00081 -0.00081 1.38117 A10 2.01608 0.00001 0.00000 -0.00043 -0.00043 2.01565 A11 1.48061 -0.00001 0.00000 -0.00106 -0.00106 1.47955 A12 1.56425 -0.00004 0.00000 0.00137 0.00137 1.56562 A13 2.00277 -0.00002 0.00000 -0.00007 -0.00007 2.00271 A14 2.11560 0.00002 0.00000 0.00006 0.00006 2.11566 A15 2.09430 0.00002 0.00000 0.00000 0.00000 2.09430 A16 1.39977 -0.00001 0.00000 0.00103 0.00103 1.40079 A17 2.08819 0.00001 0.00000 -0.00010 -0.00010 2.08808 A18 2.11479 0.00000 0.00000 0.00019 0.00019 2.11498 A19 2.06646 -0.00002 0.00000 -0.00007 -0.00007 2.06639 A20 2.06635 0.00000 0.00000 0.00009 0.00009 2.06644 A21 2.11504 0.00002 0.00000 0.00002 0.00001 2.11505 A22 2.08830 -0.00001 0.00000 -0.00002 -0.00002 2.08828 A23 2.11619 0.00001 0.00000 -0.00010 -0.00010 2.11609 A24 2.09444 -0.00002 0.00000 0.00005 0.00005 2.09449 A25 2.00274 0.00000 0.00000 0.00010 0.00010 2.00284 A26 1.40349 -0.00007 0.00000 -0.00118 -0.00118 1.40231 D1 1.58137 0.00003 0.00000 0.00016 0.00016 1.58152 D2 -1.98559 0.00003 0.00000 0.00004 0.00004 -1.98555 D3 -1.98520 -0.00001 0.00000 0.00111 0.00111 -1.98409 D4 1.58190 -0.00002 0.00000 0.00106 0.00106 1.58296 D5 -2.69906 0.00003 0.00000 0.00198 0.00198 -2.69708 D6 -0.00132 0.00001 0.00000 0.00191 0.00191 0.00059 D7 -0.00292 0.00004 0.00000 0.00193 0.00193 -0.00100 D8 2.69482 0.00001 0.00000 0.00186 0.00186 2.69667 D9 -0.23197 -0.00003 0.00000 -0.00269 -0.00269 -0.23466 D10 -2.23912 0.00000 0.00000 -0.00205 -0.00205 -2.24117 D11 1.94671 -0.00002 0.00000 -0.00197 -0.00197 1.94474 D12 0.85110 -0.00002 0.00000 -0.00198 -0.00198 0.84911 D13 -1.58385 -0.00002 0.00000 0.00072 0.00072 -1.58313 D14 1.98159 0.00000 0.00000 0.00085 0.00085 1.98244 D15 -0.84648 0.00002 0.00000 -0.00172 -0.00172 -0.84820 D16 -0.28824 0.00002 0.00000 0.00199 0.00199 -0.28625 D17 1.39291 0.00000 0.00000 0.00043 0.00044 1.39335 D18 -2.14359 0.00005 0.00000 0.00043 0.00043 -2.14316 D19 1.47072 0.00001 0.00000 0.00072 0.00072 1.47145 D20 -1.49059 0.00001 0.00000 0.00062 0.00062 -1.48997 D21 -2.71844 0.00001 0.00000 0.00117 0.00117 -2.71727 D22 0.60343 0.00000 0.00000 0.00107 0.00107 0.60449 D23 0.00791 0.00005 0.00000 0.00115 0.00115 0.00906 D24 -2.95341 0.00005 0.00000 0.00105 0.00105 -2.95236 D25 2.96577 -0.00003 0.00000 -0.00020 -0.00020 2.96556 D26 0.00065 -0.00003 0.00000 -0.00076 -0.00076 -0.00012 D27 0.00227 -0.00003 0.00000 -0.00031 -0.00031 0.00196 D28 -2.96285 -0.00004 0.00000 -0.00086 -0.00086 -2.96372 D29 -0.60479 0.00000 0.00000 0.00074 0.00074 -0.60405 D30 2.95010 0.00003 0.00000 0.00058 0.00058 2.95068 D31 2.71546 0.00000 0.00000 0.00016 0.00016 2.71562 D32 -0.01284 0.00002 0.00000 0.00000 0.00000 -0.01283 D33 2.14130 0.00005 0.00000 0.00037 0.00037 2.14167 D34 -1.39332 0.00002 0.00000 0.00052 0.00052 -1.39280 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.004659 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-3.282798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684735 2.016513 -0.870000 2 1 0 -0.404722 2.005033 -1.933332 3 1 0 -1.534032 2.667615 -0.614813 4 6 0 -0.372143 0.939223 -0.061108 5 1 0 -0.972207 0.734040 0.837916 6 1 0 0.156846 0.071498 -0.481090 7 6 0 0.658428 3.612406 -0.499349 8 1 0 0.192407 3.746988 0.488843 9 1 0 0.348212 4.344577 -1.257784 10 6 0 1.855310 2.936197 -0.640714 11 1 0 2.497898 3.142105 -1.511769 12 6 0 2.172216 1.847781 0.176396 13 1 0 3.053551 1.238536 -0.080756 14 6 0 1.299991 1.409501 1.154550 15 1 0 0.666992 2.115865 1.713210 16 1 0 1.480502 0.452166 1.662901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099643 0.000000 3 H 1.100163 1.858184 0.000000 4 C 1.382958 2.154584 2.154974 0.000000 5 H 2.155076 3.101174 2.482898 1.100191 0.000000 6 H 2.154668 2.482524 3.101093 1.099619 1.858360 7 C 2.118570 2.402133 2.390155 2.898282 3.568226 8 H 2.368623 3.042680 2.315965 2.916283 3.249005 9 H 2.576283 2.548871 2.601626 3.680676 4.378521 10 C 2.711129 2.765081 3.400066 3.047195 3.876944 11 H 3.436274 3.145768 4.157660 3.897980 4.833366 12 C 3.047225 3.334110 3.877424 2.712130 3.400797 13 H 3.899094 3.997400 4.834604 3.438801 4.159952 14 C 2.899380 3.577111 3.570040 2.120147 2.391525 15 H 2.917192 3.802384 3.250942 2.369070 2.315718 16 H 3.681171 4.347225 4.379910 2.577155 2.603043 6 7 8 9 10 6 H 0.000000 7 C 3.576304 0.000000 8 H 3.801482 1.100822 0.000000 9 H 4.347307 1.098878 1.852591 0.000000 10 C 3.334181 1.381945 2.167609 2.153057 0.000000 11 H 3.996430 2.151704 3.111852 2.476206 1.101842 12 C 2.765716 2.421175 2.761205 3.408498 1.397408 13 H 3.148514 3.398102 3.847456 4.283893 2.152066 14 C 2.402572 2.828388 2.670909 3.916620 2.421189 15 H 3.042144 2.671166 2.094008 3.727679 2.761522 16 H 2.548269 3.916408 3.727393 4.996334 3.408451 11 12 13 14 15 11 H 0.000000 12 C 2.152034 0.000000 13 H 2.445429 1.101843 0.000000 14 C 3.397964 1.381901 2.151786 0.000000 15 H 3.847841 2.167802 3.111862 1.100790 0.000000 16 H 4.283621 2.153116 2.476531 1.098861 1.852626 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 1.458225 -0.686806 -0.252141 2 1 0 1.304912 -1.236849 -1.191909 3 1 0 2.004893 -1.235186 0.529391 4 6 0 1.454112 0.696146 -0.251959 5 1 0 1.996703 1.247698 0.530221 6 1 0 1.296996 1.245662 -1.191379 7 6 0 -0.378418 -1.415143 0.512455 8 1 0 -0.085842 -1.046581 1.507629 9 1 0 -0.263715 -2.498858 0.371255 10 6 0 -1.252637 -0.703037 -0.286555 11 1 0 -1.837978 -1.229311 -1.057572 12 6 0 -1.257794 0.694361 -0.286780 13 1 0 -1.848502 1.216095 -1.056790 14 6 0 -0.389017 1.413225 0.512040 15 1 0 -0.093239 1.047414 1.507247 16 1 0 -0.281048 2.497445 0.369547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766970 3.8576635 2.4539381 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 142.1976815125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000022 0.000602 Ang= -0.07 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) = 0.111654891196 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000020244 -0.000066022 0.000013309 2 1 0.000003538 0.000016423 -0.000007609 3 1 -0.000039464 0.000022630 0.000008342 4 6 0.000066096 0.000074623 -0.000002679 5 1 0.000009300 -0.000008132 -0.000003299 6 1 -0.000005451 -0.000008809 0.000019400 7 6 0.000081302 0.000021991 0.000064955 8 1 -0.000013397 0.000014927 -0.000030973 9 1 -0.000028878 -0.000024666 -0.000015865 10 6 -0.000094715 0.000002933 -0.000093592 11 1 0.000031349 0.000028978 0.000027959 12 6 0.000005032 -0.000042161 0.000120883 13 1 -0.000029258 -0.000026472 -0.000024446 14 6 -0.000021604 0.000018117 -0.000075989 15 1 0.000006208 -0.000031310 -0.000011401 16 1 0.000009700 0.000006949 0.000011007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120883 RMS 0.000040641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068743 RMS 0.000022569 Search for a saddle point. Step number 31 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 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 --- -0.19404 0.00434 0.01128 0.01192 0.01968 Eigenvalues --- 0.02120 0.02589 0.03008 0.03143 0.03576 Eigenvalues --- 0.03889 0.04417 0.05070 0.06413 0.06606 Eigenvalues --- 0.08353 0.08580 0.10028 0.10265 0.11649 Eigenvalues --- 0.12320 0.12848 0.13410 0.14239 0.16200 Eigenvalues --- 0.17999 0.19121 0.24625 0.28234 0.32168 Eigenvalues --- 0.34266 0.34960 0.35416 0.35985 0.36238 Eigenvalues --- 0.37631 0.38393 0.39162 0.53036 0.75901 Eigenvalues --- 0.78104 0.91866 Eigenvectors required to have negative eigenvalues: D5 R4 D3 R13 R3 1 0.29603 -0.26475 -0.26002 -0.23356 0.22255 D31 A26 D14 D33 A4 1 -0.21886 -0.21772 0.20816 0.19821 -0.19655 RFO step: Lambda0=2.472050342D-12 Lambda=-1.94601653D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051192 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00001 0.00000 0.00005 0.00005 2.07807 R2 2.07901 0.00005 0.00000 0.00011 0.00011 2.07912 R3 2.61341 -0.00002 0.00000 -0.00001 -0.00001 2.61341 R4 4.53937 -0.00002 0.00000 -0.00036 -0.00036 4.53901 R5 4.37654 0.00001 0.00000 -0.00027 -0.00027 4.37627 R6 2.07906 0.00000 0.00000 0.00002 0.00002 2.07908 R7 2.07798 0.00000 0.00000 0.00002 0.00002 2.07800 R8 4.37607 -0.00005 0.00000 0.00028 0.00028 4.37635 R9 2.08025 -0.00002 0.00000 -0.00005 -0.00005 2.08020 R10 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R11 2.61150 -0.00004 0.00000 -0.00002 -0.00002 2.61147 R12 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R13 2.64072 0.00006 0.00000 0.00014 0.00014 2.64086 R14 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08217 R15 2.61141 -0.00007 0.00000 -0.00002 -0.00002 2.61139 R16 2.08019 -0.00003 0.00000 -0.00004 -0.00004 2.08015 R17 2.07655 0.00000 0.00000 0.00001 0.00001 2.07655 A1 2.01202 -0.00001 0.00000 -0.00013 -0.00013 2.01189 A2 2.09428 0.00000 0.00000 0.00006 0.00006 2.09434 A3 2.09421 0.00001 0.00000 0.00001 0.00001 2.09421 A4 1.07976 -0.00001 0.00000 0.00016 0.00016 1.07992 A5 1.38054 -0.00002 0.00000 0.00010 0.00010 1.38064 A6 2.09434 -0.00001 0.00000 0.00002 0.00002 2.09436 A7 2.09445 0.00002 0.00000 0.00013 0.00013 2.09458 A8 2.01231 -0.00002 0.00000 -0.00013 -0.00013 2.01218 A9 1.38117 -0.00002 0.00000 -0.00019 -0.00019 1.38098 A10 2.01565 0.00001 0.00000 -0.00005 -0.00005 2.01560 A11 1.47955 0.00000 0.00000 -0.00055 -0.00055 1.47901 A12 1.56562 -0.00005 0.00000 0.00048 0.00048 1.56611 A13 2.00271 -0.00002 0.00000 -0.00014 -0.00014 2.00256 A14 2.11566 0.00003 0.00000 0.00015 0.00015 2.11581 A15 2.09430 0.00001 0.00000 0.00002 0.00002 2.09432 A16 1.40079 0.00000 0.00000 0.00036 0.00036 1.40115 A17 2.08808 0.00001 0.00000 0.00004 0.00004 2.08812 A18 2.11498 -0.00002 0.00000 -0.00002 -0.00002 2.11496 A19 2.06639 0.00000 0.00000 0.00007 0.00007 2.06646 A20 2.06644 0.00000 0.00000 0.00004 0.00004 2.06648 A21 2.11505 0.00000 0.00000 -0.00008 -0.00008 2.11497 A22 2.08828 -0.00001 0.00000 -0.00001 -0.00001 2.08826 A23 2.11609 0.00000 0.00000 -0.00005 -0.00005 2.11604 A24 2.09449 -0.00001 0.00000 0.00000 0.00000 2.09449 A25 2.00284 0.00000 0.00000 0.00000 0.00000 2.00284 A26 1.40231 -0.00007 0.00000 -0.00045 -0.00045 1.40187 D1 1.58152 0.00001 0.00000 0.00014 0.00014 1.58166 D2 -1.98555 0.00002 0.00000 -0.00002 -0.00002 -1.98557 D3 -1.98409 0.00000 0.00000 0.00041 0.00041 -1.98368 D4 1.58296 0.00000 0.00000 0.00055 0.00055 1.58351 D5 -2.69708 0.00003 0.00000 0.00059 0.00059 -2.69649 D6 0.00059 -0.00001 0.00000 0.00062 0.00062 0.00120 D7 -0.00100 0.00003 0.00000 0.00039 0.00039 -0.00061 D8 2.69667 0.00000 0.00000 0.00042 0.00042 2.69709 D9 -0.23466 -0.00002 0.00000 -0.00113 -0.00113 -0.23579 D10 -2.24117 0.00000 0.00000 -0.00070 -0.00070 -2.24187 D11 1.94474 -0.00001 0.00000 -0.00070 -0.00070 1.94404 D12 0.84911 -0.00001 0.00000 -0.00080 -0.00080 0.84832 D13 -1.58313 -0.00003 0.00000 0.00047 0.00047 -1.58266 D14 1.98244 -0.00001 0.00000 0.00037 0.00037 1.98281 D15 -0.84820 0.00001 0.00000 -0.00068 -0.00068 -0.84888 D16 -0.28625 0.00000 0.00000 0.00078 0.00078 -0.28547 D17 1.39335 0.00000 0.00000 0.00001 0.00001 1.39336 D18 -2.14316 0.00004 0.00000 0.00007 0.00007 -2.14309 D19 1.47145 0.00001 0.00000 0.00067 0.00067 1.47212 D20 -1.48997 0.00000 0.00000 0.00009 0.00009 -1.48988 D21 -2.71727 0.00000 0.00000 0.00100 0.00100 -2.71627 D22 0.60449 -0.00001 0.00000 0.00042 0.00042 0.60491 D23 0.00906 0.00004 0.00000 0.00103 0.00103 0.01008 D24 -2.95236 0.00003 0.00000 0.00045 0.00045 -2.95192 D25 2.96556 -0.00002 0.00000 -0.00039 -0.00039 2.96518 D26 -0.00012 -0.00001 0.00000 -0.00002 -0.00002 -0.00013 D27 0.00196 -0.00003 0.00000 -0.00096 -0.00096 0.00101 D28 -2.96372 -0.00002 0.00000 -0.00059 -0.00059 -2.96430 D29 -0.60405 -0.00001 0.00000 0.00008 0.00008 -0.60397 D30 2.95068 0.00001 0.00000 0.00020 0.00020 2.95087 D31 2.71562 0.00000 0.00000 0.00045 0.00045 2.71607 D32 -0.01283 0.00002 0.00000 0.00056 0.00056 -0.01227 D33 2.14167 0.00002 0.00000 0.00033 0.00033 2.14201 D34 -1.39280 0.00000 0.00000 0.00023 0.00023 -1.39258 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-9.729857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.383 -DE/DX = 0.0 ! ! R4 R(2,7) 2.4021 -DE/DX = 0.0 ! ! R5 R(3,8) 2.316 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,15) 2.3157 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3974 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3819 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2804 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9932 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9891 -DE/DX = 0.0 ! ! A4 A(1,2,7) 61.8659 -DE/DX = 0.0 ! ! A5 A(1,3,8) 79.0992 -DE/DX = 0.0 ! ! A6 A(1,4,5) 119.9966 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.0029 -DE/DX = 0.0 ! ! A8 A(5,4,6) 115.2971 -DE/DX = 0.0 ! ! A9 A(4,5,15) 79.1349 -DE/DX = 0.0 ! ! A10 A(2,7,8) 115.4883 -DE/DX = 0.0 ! ! A11 A(2,7,9) 84.7721 -DE/DX = 0.0 ! ! A12 A(2,7,10) 89.7036 -DE/DX = -0.0001 ! ! A13 A(8,7,9) 114.7467 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.2181 -DE/DX = 0.0 ! ! A15 A(9,7,10) 119.9948 -DE/DX = 0.0 ! ! A16 A(3,8,7) 80.2596 -DE/DX = 0.0 ! ! A17 A(7,10,11) 119.6383 -DE/DX = 0.0 ! ! A18 A(7,10,12) 121.1793 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.3955 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.3983 -DE/DX = 0.0 ! ! A21 A(10,12,14) 121.1836 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.6495 -DE/DX = 0.0 ! ! A23 A(12,14,15) 121.2429 -DE/DX = 0.0 ! ! A24 A(12,14,16) 120.0053 -DE/DX = 0.0 ! ! A25 A(15,14,16) 114.754 -DE/DX = 0.0 ! ! A26 A(5,15,14) 80.3467 -DE/DX = -0.0001 ! ! D1 D(3,1,2,7) 90.6144 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -113.7636 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) -113.6799 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) 90.697 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -154.5313 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.0336 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.057 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 154.5079 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) -13.445 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -128.4096 -DE/DX = 0.0 ! ! D11 D(1,2,7,10) 111.4255 -DE/DX = 0.0 ! ! D12 D(1,3,8,7) 48.6507 -DE/DX = 0.0 ! ! D13 D(1,4,5,15) -90.7067 -DE/DX = 0.0 ! ! D14 D(6,4,5,15) 113.5854 -DE/DX = 0.0 ! ! D15 D(4,5,15,14) -48.5982 -DE/DX = 0.0 ! ! D16 D(2,7,8,3) -16.4011 -DE/DX = 0.0 ! ! D17 D(9,7,8,3) 79.833 -DE/DX = 0.0 ! ! D18 D(10,7,8,3) -122.7939 -DE/DX = 0.0 ! ! D19 D(2,7,10,11) 84.3078 -DE/DX = 0.0 ! ! D20 D(2,7,10,12) -85.3691 -DE/DX = 0.0 ! ! D21 D(8,7,10,11) -155.6882 -DE/DX = 0.0 ! ! D22 D(8,7,10,12) 34.6349 -DE/DX = 0.0 ! ! D23 D(9,7,10,11) 0.519 -DE/DX = 0.0 ! ! D24 D(9,7,10,12) -169.1579 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) 169.9142 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) -0.0067 -DE/DX = 0.0 ! ! D27 D(11,10,12,13) 0.1125 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) -169.8084 -DE/DX = 0.0 ! ! D29 D(10,12,14,15) -34.6096 -DE/DX = 0.0 ! ! D30 D(10,12,14,16) 169.0614 -DE/DX = 0.0 ! ! D31 D(13,12,14,15) 155.5937 -DE/DX = 0.0 ! ! D32 D(13,12,14,16) -0.7353 -DE/DX = 0.0 ! ! D33 D(12,14,15,5) 122.7089 -DE/DX = 0.0 ! ! D34 D(16,14,15,5) -79.8017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684735 2.016513 -0.870000 2 1 0 -0.404722 2.005033 -1.933332 3 1 0 -1.534032 2.667615 -0.614813 4 6 0 -0.372143 0.939223 -0.061108 5 1 0 -0.972207 0.734040 0.837916 6 1 0 0.156846 0.071498 -0.481090 7 6 0 0.658428 3.612406 -0.499349 8 1 0 0.192407 3.746988 0.488843 9 1 0 0.348212 4.344577 -1.257784 10 6 0 1.855310 2.936197 -0.640714 11 1 0 2.497898 3.142105 -1.511769 12 6 0 2.172216 1.847781 0.176396 13 1 0 3.053551 1.238536 -0.080756 14 6 0 1.299991 1.409501 1.154550 15 1 0 0.666992 2.115865 1.713210 16 1 0 1.480502 0.452166 1.662901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099643 0.000000 3 H 1.100163 1.858184 0.000000 4 C 1.382958 2.154584 2.154974 0.000000 5 H 2.155076 3.101174 2.482898 1.100191 0.000000 6 H 2.154668 2.482524 3.101093 1.099619 1.858360 7 C 2.118570 2.402133 2.390155 2.898282 3.568226 8 H 2.368623 3.042680 2.315965 2.916283 3.249005 9 H 2.576283 2.548871 2.601626 3.680676 4.378521 10 C 2.711129 2.765081 3.400066 3.047195 3.876944 11 H 3.436274 3.145768 4.157660 3.897980 4.833366 12 C 3.047225 3.334110 3.877424 2.712130 3.400797 13 H 3.899094 3.997400 4.834604 3.438801 4.159952 14 C 2.899380 3.577111 3.570040 2.120147 2.391525 15 H 2.917192 3.802384 3.250942 2.369070 2.315718 16 H 3.681171 4.347225 4.379910 2.577155 2.603043 6 7 8 9 10 6 H 0.000000 7 C 3.576304 0.000000 8 H 3.801482 1.100822 0.000000 9 H 4.347307 1.098878 1.852591 0.000000 10 C 3.334181 1.381945 2.167609 2.153057 0.000000 11 H 3.996430 2.151704 3.111852 2.476206 1.101842 12 C 2.765716 2.421175 2.761205 3.408498 1.397408 13 H 3.148514 3.398102 3.847456 4.283893 2.152066 14 C 2.402572 2.828388 2.670909 3.916620 2.421189 15 H 3.042144 2.671166 2.094008 3.727679 2.761522 16 H 2.548269 3.916408 3.727393 4.996334 3.408451 11 12 13 14 15 11 H 0.000000 12 C 2.152034 0.000000 13 H 2.445429 1.101843 0.000000 14 C 3.397964 1.381901 2.151786 0.000000 15 H 3.847841 2.167802 3.111862 1.100790 0.000000 16 H 4.283621 2.153116 2.476531 1.098861 1.852626 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 1.458225 -0.686806 -0.252141 2 1 0 1.304912 -1.236849 -1.191909 3 1 0 2.004893 -1.235186 0.529391 4 6 0 1.454112 0.696146 -0.251959 5 1 0 1.996703 1.247698 0.530221 6 1 0 1.296996 1.245662 -1.191379 7 6 0 -0.378418 -1.415143 0.512455 8 1 0 -0.085842 -1.046581 1.507629 9 1 0 -0.263715 -2.498858 0.371255 10 6 0 -1.252637 -0.703037 -0.286555 11 1 0 -1.837978 -1.229311 -1.057572 12 6 0 -1.257794 0.694361 -0.286780 13 1 0 -1.848502 1.216095 -1.056790 14 6 0 -0.389017 1.413225 0.512040 15 1 0 -0.093239 1.047414 1.507247 16 1 0 -0.281048 2.497445 0.369547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766970 3.8576635 2.4539381 ********************************************************************** 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 -- -1.36474 -1.17081 -1.10547 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03377 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211992 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892026 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212260 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895357 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891966 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 4.169071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890117 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165181 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165063 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878533 0.000000 0.000000 0.000000 14 C 0.000000 4.169265 0.000000 0.000000 15 H 0.000000 0.000000 0.890046 0.000000 16 H 0.000000 0.000000 0.000000 0.897589 Mulliken charges: 1 1 C -0.211992 2 H 0.107974 3 H 0.104628 4 C -0.212260 5 H 0.104643 6 H 0.108034 7 C -0.169071 8 H 0.109883 9 H 0.102388 10 C -0.165181 11 H 0.121451 12 C -0.165063 13 H 0.121467 14 C -0.169265 15 H 0.109954 16 H 0.102411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000609 4 C 0.000417 7 C 0.043199 10 C -0.043730 12 C -0.043596 14 C 0.043100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0014 Z= 0.1266 Tot= 0.5603 N-N= 1.421976815125D+02 E-N=-2.403632977182D+02 KE=-2.140077172331D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C6H10|HW2413|27-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,-0.684734881,2.0165134698,-0.8699 995904|H,-0.404722238,2.0050331111,-1.9333320885|H,-1.5340319734,2.667 6150738,-0.6148126814|C,-0.3721434696,0.9392233599,-0.0611083694|H,-0. 9722068296,0.7340400264,0.8379158781|H,0.1568461323,0.0714978102,-0.48 10903933|C,0.6584275744,3.6124061092,-0.4993485945|H,0.1924070765,3.74 69880309,0.4888428751|H,0.3482120674,4.3445770464,-1.25778417|C,1.8553 101583,2.9361971301,-0.6407141916|H,2.4978984539,3.1421053895,-1.51176 93126|C,2.1722159427,1.847780784,0.1763963581|H,3.0535508251,1.2385359 765,-0.0807563763|C,1.2999914081,1.4095008135,1.1545503913|H,0.6669916 066,2.1158646106,1.7132101927|H,1.4805015662,0.4521656882,1.6629014327 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116549|RMSD=7.864e-009|RMSF =4.064e-005|Dipole=-0.2143882,-0.0475846,0.019328|PG=C01 [X(C6H10)]||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:15:01 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.684734881,2.0165134698,-0.8699995904 H,0,-0.404722238,2.0050331111,-1.9333320885 H,0,-1.5340319734,2.6676150738,-0.6148126814 C,0,-0.3721434696,0.9392233599,-0.0611083694 H,0,-0.9722068296,0.7340400264,0.8379158781 H,0,0.1568461323,0.0714978102,-0.4810903933 C,0,0.6584275744,3.6124061092,-0.4993485945 H,0,0.1924070765,3.7469880309,0.4888428751 H,0,0.3482120674,4.3445770464,-1.25778417 C,0,1.8553101583,2.9361971301,-0.6407141916 H,0,2.4978984539,3.1421053895,-1.5117693126 C,0,2.1722159427,1.847780784,0.1763963581 H,0,3.0535508251,1.2385359765,-0.0807563763 C,0,1.2999914081,1.4095008135,1.1545503913 H,0,0.6669916066,2.1158646106,1.7132101927 H,0,1.4805015662,0.4521656882,1.6629014327 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.383 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.4021 calculate D2E/DX2 analytically ! ! R5 R(3,8) 2.316 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,15) 2.3157 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3974 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.3819 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2804 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9932 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9891 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 61.8659 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 79.0992 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 119.9966 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.0029 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 115.2971 calculate D2E/DX2 analytically ! ! A9 A(4,5,15) 79.1349 calculate D2E/DX2 analytically ! ! A10 A(2,7,8) 115.4883 calculate D2E/DX2 analytically ! ! A11 A(2,7,9) 84.7721 calculate D2E/DX2 analytically ! ! A12 A(2,7,10) 89.7036 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 114.7467 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 121.2181 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 119.9948 calculate D2E/DX2 analytically ! ! A16 A(3,8,7) 80.2596 calculate D2E/DX2 analytically ! ! A17 A(7,10,11) 119.6383 calculate D2E/DX2 analytically ! ! A18 A(7,10,12) 121.1793 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 118.3955 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 118.3983 calculate D2E/DX2 analytically ! ! A21 A(10,12,14) 121.1836 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 119.6495 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 121.2429 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 120.0053 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 114.754 calculate D2E/DX2 analytically ! ! A26 A(5,15,14) 80.3467 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,7) 90.6144 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) -113.7636 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,8) -113.6799 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,8) 90.697 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) -154.5313 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.0336 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -0.057 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 154.5079 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,8) -13.445 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) -128.4096 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,10) 111.4255 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,7) 48.6507 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,15) -90.7067 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,15) 113.5854 calculate D2E/DX2 analytically ! ! D15 D(4,5,15,14) -48.5982 calculate D2E/DX2 analytically ! ! D16 D(2,7,8,3) -16.4011 calculate D2E/DX2 analytically ! ! D17 D(9,7,8,3) 79.833 calculate D2E/DX2 analytically ! ! D18 D(10,7,8,3) -122.7939 calculate D2E/DX2 analytically ! ! D19 D(2,7,10,11) 84.3078 calculate D2E/DX2 analytically ! ! D20 D(2,7,10,12) -85.3691 calculate D2E/DX2 analytically ! ! D21 D(8,7,10,11) -155.6882 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,12) 34.6349 calculate D2E/DX2 analytically ! ! D23 D(9,7,10,11) 0.519 calculate D2E/DX2 analytically ! ! D24 D(9,7,10,12) -169.1579 calculate D2E/DX2 analytically ! ! D25 D(7,10,12,13) 169.9142 calculate D2E/DX2 analytically ! ! D26 D(7,10,12,14) -0.0067 calculate D2E/DX2 analytically ! ! D27 D(11,10,12,13) 0.1125 calculate D2E/DX2 analytically ! ! D28 D(11,10,12,14) -169.8084 calculate D2E/DX2 analytically ! ! D29 D(10,12,14,15) -34.6096 calculate D2E/DX2 analytically ! ! D30 D(10,12,14,16) 169.0614 calculate D2E/DX2 analytically ! ! D31 D(13,12,14,15) 155.5937 calculate D2E/DX2 analytically ! ! D32 D(13,12,14,16) -0.7353 calculate D2E/DX2 analytically ! ! D33 D(12,14,15,5) 122.7089 calculate D2E/DX2 analytically ! ! D34 D(16,14,15,5) -79.8017 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 -0.684735 2.016513 -0.870000 2 1 0 -0.404722 2.005033 -1.933332 3 1 0 -1.534032 2.667615 -0.614813 4 6 0 -0.372143 0.939223 -0.061108 5 1 0 -0.972207 0.734040 0.837916 6 1 0 0.156846 0.071498 -0.481090 7 6 0 0.658428 3.612406 -0.499349 8 1 0 0.192407 3.746988 0.488843 9 1 0 0.348212 4.344577 -1.257784 10 6 0 1.855310 2.936197 -0.640714 11 1 0 2.497898 3.142105 -1.511769 12 6 0 2.172216 1.847781 0.176396 13 1 0 3.053551 1.238536 -0.080756 14 6 0 1.299991 1.409501 1.154550 15 1 0 0.666992 2.115865 1.713210 16 1 0 1.480502 0.452166 1.662901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099643 0.000000 3 H 1.100163 1.858184 0.000000 4 C 1.382958 2.154584 2.154974 0.000000 5 H 2.155076 3.101174 2.482898 1.100191 0.000000 6 H 2.154668 2.482524 3.101093 1.099619 1.858360 7 C 2.118570 2.402133 2.390155 2.898282 3.568226 8 H 2.368623 3.042680 2.315965 2.916283 3.249005 9 H 2.576283 2.548871 2.601626 3.680676 4.378521 10 C 2.711129 2.765081 3.400066 3.047195 3.876944 11 H 3.436274 3.145768 4.157660 3.897980 4.833366 12 C 3.047225 3.334110 3.877424 2.712130 3.400797 13 H 3.899094 3.997400 4.834604 3.438801 4.159952 14 C 2.899380 3.577111 3.570040 2.120147 2.391525 15 H 2.917192 3.802384 3.250942 2.369070 2.315718 16 H 3.681171 4.347225 4.379910 2.577155 2.603043 6 7 8 9 10 6 H 0.000000 7 C 3.576304 0.000000 8 H 3.801482 1.100822 0.000000 9 H 4.347307 1.098878 1.852591 0.000000 10 C 3.334181 1.381945 2.167609 2.153057 0.000000 11 H 3.996430 2.151704 3.111852 2.476206 1.101842 12 C 2.765716 2.421175 2.761205 3.408498 1.397408 13 H 3.148514 3.398102 3.847456 4.283893 2.152066 14 C 2.402572 2.828388 2.670909 3.916620 2.421189 15 H 3.042144 2.671166 2.094008 3.727679 2.761522 16 H 2.548269 3.916408 3.727393 4.996334 3.408451 11 12 13 14 15 11 H 0.000000 12 C 2.152034 0.000000 13 H 2.445429 1.101843 0.000000 14 C 3.397964 1.381901 2.151786 0.000000 15 H 3.847841 2.167802 3.111862 1.100790 0.000000 16 H 4.283621 2.153116 2.476531 1.098861 1.852626 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 1.458225 -0.686806 -0.252141 2 1 0 1.304912 -1.236849 -1.191909 3 1 0 2.004893 -1.235186 0.529391 4 6 0 1.454112 0.696146 -0.251959 5 1 0 1.996703 1.247698 0.530221 6 1 0 1.296996 1.245662 -1.191379 7 6 0 -0.378418 -1.415143 0.512455 8 1 0 -0.085842 -1.046581 1.507629 9 1 0 -0.263715 -2.498858 0.371255 10 6 0 -1.252637 -0.703037 -0.286555 11 1 0 -1.837978 -1.229311 -1.057572 12 6 0 -1.257794 0.694361 -0.286780 13 1 0 -1.848502 1.216095 -1.056790 14 6 0 -0.389017 1.413225 0.512040 15 1 0 -0.093239 1.047414 1.507247 16 1 0 -0.281048 2.497445 0.369547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766970 3.8576635 2.4539381 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 142.1976815125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\TS opt AM1.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) = 0.111654891195 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=3.93D+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=8.25D-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=9.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.67D-07 Max=2.69D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=5.59D-08 Max=6.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.04D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.67D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.36474 -1.17081 -1.10547 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68407 -0.61838 -0.58400 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45567 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32501 -0.32392 Alpha virt. eigenvalues -- 0.02314 0.03377 0.10686 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16105 0.16360 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20523 0.20545 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211992 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892026 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212260 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895357 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891966 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 4.169071 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890117 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897612 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165181 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165063 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878533 0.000000 0.000000 0.000000 14 C 0.000000 4.169265 0.000000 0.000000 15 H 0.000000 0.000000 0.890046 0.000000 16 H 0.000000 0.000000 0.000000 0.897589 Mulliken charges: 1 1 C -0.211992 2 H 0.107974 3 H 0.104628 4 C -0.212260 5 H 0.104643 6 H 0.108034 7 C -0.169071 8 H 0.109883 9 H 0.102388 10 C -0.165181 11 H 0.121451 12 C -0.165063 13 H 0.121467 14 C -0.169265 15 H 0.109954 16 H 0.102411 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000609 4 C 0.000417 7 C 0.043199 10 C -0.043730 12 C -0.043596 14 C 0.043100 APT charges: 1 1 C -0.129009 2 H 0.052389 3 H 0.064648 4 C -0.129135 5 H 0.064623 6 H 0.052475 7 C -0.032625 8 H 0.044808 9 H 0.067356 10 C -0.169191 11 H 0.101541 12 C -0.168647 13 H 0.101530 14 C -0.033045 15 H 0.044922 16 H 0.067321 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011973 4 C -0.012038 7 C 0.079540 10 C -0.067650 12 C -0.067117 14 C 0.079198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5458 Y= 0.0014 Z= 0.1266 Tot= 0.5603 N-N= 1.421976815125D+02 E-N=-2.403632977153D+02 KE=-2.140077172379D+01 Exact polarizability: 66.774 -0.029 74.360 8.389 0.037 41.026 Approx polarizability: 55.359 -0.020 63.271 7.298 0.033 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2739 -0.0282 -0.0165 -0.0033 2.1886 3.3190 Low frequencies --- 5.6769 147.2554 246.6046 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3289853 1.4049798 1.2370729 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 -- -956.2739 147.2553 246.6046 Red. masses -- 6.2258 1.9526 4.8557 Frc consts -- 3.3543 0.0249 0.1740 IR Inten -- 5.6258 0.2689 0.3406 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 -0.22 -0.06 0.09 0.22 -0.23 0.29 -0.20 0.27 -0.02 3 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 4 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.02 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 -0.21 -0.23 -0.29 0.19 0.27 0.02 7 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 8 1 0.27 0.08 -0.16 -0.10 -0.12 -0.02 -0.07 -0.14 0.02 9 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 10 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 11 1 0.12 0.05 -0.13 0.02 0.09 -0.11 -0.22 -0.04 0.09 12 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 13 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 16 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.4160 389.8536 422.1008 Red. masses -- 2.8231 2.8261 2.0651 Frc consts -- 0.1234 0.2531 0.2168 IR Inten -- 0.4636 0.0434 2.4968 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 0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 3 1 0.03 0.01 0.14 0.07 -0.01 -0.01 -0.17 -0.04 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 0.03 -0.03 -0.16 0.01 0.24 0.05 -0.04 0.00 0.05 8 1 0.12 -0.12 -0.14 -0.02 0.47 -0.02 -0.28 0.02 0.12 9 1 0.05 -0.01 -0.29 0.08 0.21 0.33 0.08 0.01 0.07 10 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 -0.03 -0.12 11 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 0.39 0.01 -0.35 12 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 13 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 -0.39 0.00 0.35 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 0.28 0.02 -0.12 16 1 0.05 0.01 -0.29 0.08 -0.21 0.33 -0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 506.0211 629.7042 685.3028 Red. masses -- 3.5543 2.0824 1.0990 Frc consts -- 0.5362 0.4865 0.3041 IR Inten -- 0.8463 0.5515 1.2970 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 2 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 3 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 4 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 5 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.12 0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 7 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 0.01 8 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 -0.01 0.03 0.01 9 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 10 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 11 1 0.25 0.07 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 12 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 13 1 -0.25 0.06 0.25 -0.24 0.02 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 0.01 15 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 16 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.5207 816.7282 876.2831 Red. masses -- 1.1436 1.2524 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2830 0.3638 0.3644 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 0.01 -0.01 0.02 -0.04 -0.02 0.03 0.09 0.42 -0.26 3 1 0.00 0.02 0.02 -0.04 0.03 0.04 -0.23 -0.42 -0.13 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 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 8 1 0.25 0.14 -0.15 0.36 0.12 -0.18 -0.04 0.01 0.01 9 1 -0.35 -0.11 0.30 -0.44 -0.13 0.30 -0.01 0.00 0.02 10 6 0.05 0.00 -0.04 0.07 0.02 -0.03 0.01 0.00 0.00 11 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 -0.03 0.00 0.03 12 6 0.05 0.00 -0.04 -0.07 0.02 0.02 0.01 0.00 0.00 13 1 -0.31 0.03 0.26 0.04 0.01 -0.07 -0.03 0.00 0.03 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 -0.04 -0.01 0.01 16 1 -0.35 0.11 0.30 0.44 -0.12 -0.30 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1046 923.2070 938.3338 Red. masses -- 1.2146 1.1528 1.0717 Frc consts -- 0.6006 0.5789 0.5560 IR Inten -- 2.1419 29.3626 0.9473 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 0.27 0.00 -0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 3 1 0.29 0.05 -0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 0.05 5 1 0.28 -0.05 -0.13 0.08 0.01 -0.05 0.42 -0.02 -0.22 6 1 0.27 0.00 -0.09 0.09 -0.04 -0.03 -0.49 0.03 0.14 7 6 -0.03 -0.01 0.04 0.02 0.01 -0.03 0.00 0.00 0.01 8 1 -0.34 -0.20 0.20 0.25 0.01 -0.09 -0.06 0.00 0.03 9 1 -0.32 -0.05 0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 10 6 -0.01 0.03 -0.02 -0.05 0.01 0.05 0.01 0.00 0.01 11 1 -0.07 -0.02 0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 12 6 -0.01 -0.03 -0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 13 1 -0.07 0.02 0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 14 6 -0.03 0.01 0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 15 1 -0.34 0.19 0.20 0.25 -0.01 -0.09 0.05 0.00 -0.02 16 1 -0.32 0.05 0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.3586 992.6066 1046.3039 Red. masses -- 1.4586 1.2841 1.0832 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6434 2.4792 1.3768 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 -0.02 2 1 0.04 0.00 0.00 -0.07 -0.01 0.03 -0.26 -0.12 0.11 3 1 0.01 0.02 0.00 -0.12 -0.03 0.05 -0.32 -0.07 0.17 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 -0.06 -0.17 6 1 -0.04 0.00 0.00 -0.07 0.01 0.03 0.26 -0.12 -0.11 7 6 0.02 0.01 -0.02 -0.01 0.09 0.04 -0.03 0.00 0.01 8 1 0.17 0.02 -0.07 0.29 -0.29 0.06 0.36 0.10 -0.15 9 1 -0.15 -0.02 0.06 -0.27 0.11 -0.42 0.27 0.06 -0.16 10 6 -0.11 -0.02 0.08 0.03 0.03 -0.02 0.01 0.00 0.00 11 1 0.49 0.05 -0.42 -0.02 -0.13 0.12 0.04 -0.02 -0.01 12 6 0.11 -0.02 -0.08 0.03 -0.03 -0.02 -0.01 0.00 0.00 13 1 -0.49 0.04 0.42 -0.02 0.13 0.13 -0.04 -0.02 0.01 14 6 -0.02 0.01 0.02 -0.01 -0.09 0.04 0.03 0.00 -0.01 15 1 -0.17 0.01 0.07 0.29 0.29 0.06 -0.36 0.09 0.15 16 1 0.16 -0.02 -0.06 -0.26 -0.11 -0.42 -0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5481 1100.4688 1101.1400 Red. masses -- 1.5738 1.2256 1.3378 Frc consts -- 1.0987 0.8745 0.9557 IR Inten -- 0.1071 30.7023 4.5744 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 0.01 0.00 -0.01 -0.09 -0.02 0.03 2 1 -0.19 -0.01 0.04 -0.23 -0.09 0.08 0.41 0.08 -0.11 3 1 -0.12 -0.04 0.06 -0.20 -0.05 0.10 0.37 0.13 -0.18 4 6 -0.04 0.01 0.01 0.07 -0.01 -0.03 0.06 -0.01 -0.01 5 1 0.12 -0.04 -0.06 -0.38 0.12 0.19 -0.14 0.06 0.06 6 1 0.20 -0.02 -0.05 -0.43 0.11 0.13 -0.15 0.00 0.03 7 6 0.04 -0.09 -0.05 0.04 -0.01 -0.03 -0.07 -0.06 0.04 8 1 -0.36 0.22 -0.02 -0.24 0.02 0.05 0.35 0.19 -0.17 9 1 0.21 -0.11 0.36 -0.12 -0.04 0.12 0.45 0.02 -0.03 10 6 0.01 0.06 0.08 0.01 0.02 0.03 0.02 0.03 0.01 11 1 0.01 0.21 -0.02 0.01 0.09 -0.02 -0.01 0.11 -0.03 12 6 -0.02 0.06 -0.08 -0.01 0.00 0.02 -0.02 0.04 -0.03 13 1 -0.01 0.21 0.02 0.01 0.01 0.01 0.00 0.15 0.04 14 6 -0.04 -0.09 0.05 0.08 -0.04 -0.05 0.03 -0.05 -0.01 15 1 0.37 0.22 0.02 -0.40 0.11 0.15 -0.10 0.15 0.10 16 1 -0.20 -0.11 -0.36 -0.38 0.04 0.11 -0.25 -0.02 -0.06 22 23 24 A A A Frequencies -- 1170.6183 1208.3275 1268.0030 Red. masses -- 1.4781 1.1965 1.1694 Frc consts -- 1.1934 1.0293 1.1078 IR Inten -- 0.0799 0.2400 0.4092 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 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 3 1 -0.12 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 4 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.13 -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 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 8 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.17 0.10 9 1 0.02 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 11 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.27 0.56 -0.22 12 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 13 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 16 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6626 1370.9117 1393.0580 Red. masses -- 1.1961 1.2500 1.1027 Frc consts -- 1.2913 1.3841 1.2608 IR Inten -- 0.0214 0.4070 0.7375 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 -0.07 0.39 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.10 3 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.17 -0.12 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 0.25 -0.17 0.02 -0.17 0.12 6 1 -0.07 -0.39 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.10 7 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 8 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 9 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.21 -0.02 0.40 10 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 11 1 0.09 -0.13 0.10 0.15 -0.18 0.13 0.03 -0.13 0.03 12 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 13 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.21 -0.03 -0.40 28 29 30 A A A Frequencies -- 1395.5472 1484.0911 1540.5714 Red. masses -- 1.1156 1.8370 3.7967 Frc consts -- 1.2802 2.3839 5.3091 IR Inten -- 0.2861 0.9713 3.6815 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 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 3 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 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 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 8 1 0.08 -0.18 0.04 -0.03 0.42 -0.07 -0.19 -0.02 0.08 9 1 0.10 -0.01 0.18 -0.20 -0.03 -0.43 -0.22 0.00 -0.09 10 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 11 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 12 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 13 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 14 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.03 -0.01 15 1 -0.08 -0.18 -0.04 -0.02 -0.42 -0.07 -0.19 0.02 0.08 16 1 -0.10 -0.01 -0.18 -0.20 0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.5143 1720.3912 3144.8198 Red. masses -- 6.6504 8.8680 1.0977 Frc consts -- 11.1846 15.4643 6.3965 IR Inten -- 3.8920 0.0620 0.0070 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 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 3 1 -0.05 -0.03 0.02 -0.13 -0.03 -0.14 0.24 -0.26 0.34 4 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 5 1 0.05 -0.02 -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 -0.37 7 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 8 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.06 -0.06 -0.18 9 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 10 6 -0.23 0.20 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.05 0.07 12 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.05 -0.07 14 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 15 1 -0.07 0.21 -0.09 0.12 -0.18 -0.01 0.05 -0.06 0.17 16 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.09 0.01 34 35 36 A A A Frequencies -- 3149.0242 3150.5605 3174.4204 Red. masses -- 1.0937 1.0915 1.1088 Frc consts -- 6.3901 6.3835 6.5830 IR Inten -- 3.0349 0.7877 7.5493 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 0.00 -0.01 -0.02 -0.02 -0.08 -0.13 0.05 0.22 0.34 3 1 -0.02 0.02 -0.03 -0.09 0.09 -0.12 0.28 -0.30 0.40 4 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 -0.06 5 1 -0.03 -0.03 -0.04 0.08 0.09 0.12 0.28 0.30 0.40 6 1 -0.01 0.02 -0.03 0.02 -0.08 0.13 0.05 -0.22 0.33 7 6 -0.01 -0.04 -0.05 0.01 0.03 0.04 0.00 0.00 0.00 8 1 0.16 0.19 0.54 -0.13 -0.15 -0.43 0.00 0.00 0.02 9 1 -0.04 0.31 0.02 0.03 -0.26 -0.02 -0.01 0.05 0.01 10 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 -0.14 -0.13 -0.19 0.18 0.16 0.23 -0.03 -0.03 -0.04 12 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 13 1 -0.13 0.12 -0.17 -0.19 0.17 -0.25 -0.04 0.04 -0.05 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.15 -0.17 0.51 0.14 -0.16 0.47 0.00 0.00 0.01 16 1 -0.04 -0.29 0.02 -0.04 -0.29 0.02 -0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.5631 3183.4370 3187.2968 Red. masses -- 1.0850 1.0858 1.0505 Frc consts -- 6.4421 6.4830 6.2874 IR Inten -- 12.2564 42.3122 18.3857 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 -0.01 -0.02 -0.01 -0.02 -0.04 0.08 0.28 0.49 3 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.20 0.18 -0.29 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 5 1 0.01 0.01 0.01 0.05 0.05 0.07 -0.19 -0.19 -0.29 6 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 8 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 9 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.08 -0.01 10 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 11 1 -0.33 -0.29 -0.43 0.35 0.31 0.45 0.04 0.04 0.05 12 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 13 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.08 -0.01 40 41 42 A A A Frequencies -- 3195.9190 3197.8538 3198.6079 Red. masses -- 1.0519 1.0551 1.0504 Frc consts -- 6.3304 6.3571 6.3316 IR Inten -- 2.7206 4.3184 40.2866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 2 1 -0.05 -0.16 -0.28 0.01 0.04 0.07 0.06 0.20 0.35 3 1 0.14 -0.14 0.21 -0.05 0.05 -0.07 -0.19 0.18 -0.28 4 6 0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.01 5 1 -0.14 -0.14 -0.21 -0.03 -0.03 -0.05 0.19 0.19 0.28 6 1 0.05 -0.16 0.28 0.01 -0.02 0.04 -0.06 0.20 -0.35 7 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 8 1 -0.08 -0.11 -0.26 -0.08 -0.12 -0.29 -0.06 -0.08 -0.20 9 1 -0.05 0.48 0.07 -0.07 0.61 0.09 -0.04 0.34 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 15 1 0.07 -0.10 0.25 -0.08 0.12 -0.29 0.06 -0.09 0.21 16 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.37 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 412.35233 467.83272 735.44690 X 0.99964 -0.00146 0.02692 Y 0.00145 1.00000 0.00011 Z -0.02692 -0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18514 0.11777 Rotational constants (GHZ): 4.37670 3.85766 2.45394 1 imaginary frequencies ignored. Zero-point vibrational energy 371823.7 (Joules/Mol) 88.86799 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.87 354.81 391.95 560.91 607.31 (Kelvin) 728.05 906.00 986.00 1049.62 1175.09 1260.77 1318.07 1328.29 1350.05 1416.27 1428.14 1505.40 1566.18 1583.33 1584.29 1684.26 1738.51 1824.37 1947.62 1972.43 2004.30 2007.88 2135.27 2216.54 2430.83 2475.26 4524.69 4530.74 4532.95 4567.28 4567.48 4580.25 4585.80 4598.21 4600.99 4602.08 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208002D-51 -51.681932 -119.002046 Total V=0 0.287525D+14 13.458676 30.989747 Vib (Bot) 0.527800D-64 -64.277531 -148.004485 Vib (Bot) 1 0.137807D+01 0.139272 0.320685 Vib (Bot) 2 0.792702D+00 -0.100890 -0.232308 Vib (Bot) 3 0.708559D+00 -0.149624 -0.344523 Vib (Bot) 4 0.460557D+00 -0.336716 -0.775318 Vib (Bot) 5 0.415320D+00 -0.381617 -0.878705 Vib (Bot) 6 0.323055D+00 -0.490723 -1.129932 Vib (V=0) 0.729587D+01 0.863077 1.987309 Vib (V=0) 1 0.196597D+01 0.293578 0.675988 Vib (V=0) 2 0.143722D+01 0.157522 0.362709 Vib (V=0) 3 0.136721D+01 0.135836 0.312773 Vib (V=0) 4 0.117979D+01 0.071804 0.165336 Vib (V=0) 5 0.114999D+01 0.060695 0.139756 Vib (V=0) 6 0.109529D+01 0.039527 0.091015 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134835D+06 5.129802 11.811805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020243 -0.000066025 0.000013309 2 1 0.000003537 0.000016423 -0.000007610 3 1 -0.000039463 0.000022631 0.000008343 4 6 0.000066095 0.000074624 -0.000002679 5 1 0.000009301 -0.000008132 -0.000003299 6 1 -0.000005452 -0.000008809 0.000019399 7 6 0.000081304 0.000021993 0.000064955 8 1 -0.000013397 0.000014927 -0.000030973 9 1 -0.000028878 -0.000024666 -0.000015865 10 6 -0.000094717 0.000002933 -0.000093593 11 1 0.000031350 0.000028979 0.000027959 12 6 0.000005032 -0.000042162 0.000120884 13 1 -0.000029259 -0.000026472 -0.000024447 14 6 -0.000021602 0.000018117 -0.000075990 15 1 0.000006207 -0.000031310 -0.000011401 16 1 0.000009699 0.000006949 0.000011007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120884 RMS 0.000040641 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068744 RMS 0.000022569 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 --- -0.19832 0.00416 0.01068 0.01117 0.01217 Eigenvalues --- 0.01569 0.01844 0.02135 0.02539 0.02733 Eigenvalues --- 0.02854 0.03175 0.03550 0.03890 0.05238 Eigenvalues --- 0.05488 0.06435 0.07299 0.08889 0.09701 Eigenvalues --- 0.09902 0.10479 0.11137 0.11848 0.12094 Eigenvalues --- 0.13403 0.14632 0.17611 0.29947 0.30798 Eigenvalues --- 0.34059 0.34685 0.35326 0.35717 0.36408 Eigenvalues --- 0.36807 0.37222 0.37848 0.50885 0.62520 Eigenvalues --- 0.64928 0.75232 Eigenvectors required to have negative eigenvalues: R4 D5 A26 D3 R8 1 -0.32054 0.30588 -0.29723 -0.23334 -0.21725 R3 D33 D8 D14 A4 1 0.21338 0.20838 -0.18778 0.18547 -0.17882 Angle between quadratic step and forces= 62.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061415 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00001 0.00000 -0.00001 -0.00001 2.07801 R2 2.07901 0.00005 0.00000 0.00010 0.00010 2.07911 R3 2.61341 -0.00002 0.00000 -0.00008 -0.00008 2.61333 R4 4.53937 -0.00002 0.00000 0.00003 0.00003 4.53940 R5 4.37654 0.00001 0.00000 -0.00046 -0.00046 4.37608 R6 2.07906 0.00000 0.00000 0.00005 0.00005 2.07911 R7 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 R8 4.37607 -0.00005 0.00000 0.00000 0.00000 4.37608 R9 2.08025 -0.00002 0.00000 -0.00011 -0.00011 2.08015 R10 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R11 2.61150 -0.00004 0.00000 -0.00016 -0.00016 2.61134 R12 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R13 2.64072 0.00006 0.00000 0.00013 0.00013 2.64085 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.61141 -0.00007 0.00000 -0.00008 -0.00008 2.61134 R16 2.08019 -0.00003 0.00000 -0.00005 -0.00005 2.08015 R17 2.07655 0.00000 0.00000 0.00005 0.00005 2.07659 A1 2.01202 -0.00001 0.00000 -0.00003 -0.00003 2.01199 A2 2.09428 0.00000 0.00000 0.00028 0.00028 2.09455 A3 2.09421 0.00001 0.00000 0.00003 0.00003 2.09424 A4 1.07976 -0.00001 0.00000 0.00062 0.00062 1.08038 A5 1.38054 -0.00002 0.00000 0.00031 0.00031 1.38085 A6 2.09434 -0.00001 0.00000 -0.00010 -0.00010 2.09424 A7 2.09445 0.00002 0.00000 0.00011 0.00011 2.09455 A8 2.01231 -0.00002 0.00000 -0.00032 -0.00032 2.01199 A9 1.38117 -0.00002 0.00000 -0.00032 -0.00032 1.38085 A10 2.01565 0.00001 0.00000 -0.00059 -0.00059 2.01506 A11 1.47955 0.00000 0.00000 -0.00075 -0.00075 1.47880 A12 1.56562 -0.00005 0.00000 0.00001 0.00001 1.56563 A13 2.00271 -0.00002 0.00000 -0.00006 -0.00006 2.00265 A14 2.11566 0.00003 0.00000 0.00049 0.00049 2.11615 A15 2.09430 0.00001 0.00000 0.00008 0.00008 2.09438 A16 1.40079 0.00000 0.00000 0.00087 0.00087 1.40167 A17 2.08808 0.00001 0.00000 0.00012 0.00012 2.08820 A18 2.11498 -0.00002 0.00000 0.00009 0.00009 2.11507 A19 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A20 2.06644 0.00000 0.00000 -0.00009 -0.00009 2.06635 A21 2.11505 0.00000 0.00000 0.00001 0.00001 2.11507 A22 2.08828 -0.00001 0.00000 -0.00008 -0.00008 2.08820 A23 2.11609 0.00000 0.00000 0.00006 0.00006 2.11615 A24 2.09449 -0.00001 0.00000 -0.00011 -0.00011 2.09438 A25 2.00284 0.00000 0.00000 -0.00019 -0.00019 2.00265 A26 1.40231 -0.00007 0.00000 -0.00065 -0.00065 1.40167 D1 1.58152 0.00001 0.00000 -0.00024 -0.00025 1.58128 D2 -1.98555 0.00002 0.00000 0.00044 0.00044 -1.98511 D3 -1.98409 0.00000 0.00000 0.00101 0.00101 -1.98308 D4 1.58296 0.00000 0.00000 0.00026 0.00026 1.58322 D5 -2.69708 0.00003 0.00000 0.00029 0.00029 -2.69679 D6 0.00059 -0.00001 0.00000 -0.00059 -0.00059 0.00000 D7 -0.00100 0.00003 0.00000 0.00100 0.00100 0.00000 D8 2.69667 0.00000 0.00000 0.00012 0.00012 2.69679 D9 -0.23466 -0.00002 0.00000 -0.00116 -0.00116 -0.23582 D10 -2.24117 0.00000 0.00000 -0.00066 -0.00066 -2.24183 D11 1.94474 -0.00001 0.00000 -0.00078 -0.00078 1.94396 D12 0.84911 -0.00001 0.00000 -0.00068 -0.00068 0.84843 D13 -1.58313 -0.00003 0.00000 -0.00009 -0.00009 -1.58322 D14 1.98244 -0.00001 0.00000 0.00064 0.00064 1.98308 D15 -0.84820 0.00001 0.00000 -0.00023 -0.00023 -0.84843 D16 -0.28625 0.00000 0.00000 0.00086 0.00086 -0.28540 D17 1.39335 0.00000 0.00000 -0.00039 -0.00039 1.39295 D18 -2.14316 0.00004 0.00000 0.00097 0.00097 -2.14219 D19 1.47145 0.00001 0.00000 0.00130 0.00130 1.47275 D20 -1.48997 0.00000 0.00000 0.00024 0.00024 -1.48973 D21 -2.71727 0.00000 0.00000 0.00076 0.00076 -2.71651 D22 0.60449 -0.00001 0.00000 -0.00030 -0.00030 0.60419 D23 0.00906 0.00004 0.00000 0.00217 0.00217 0.01123 D24 -2.95236 0.00003 0.00000 0.00111 0.00111 -2.95126 D25 2.96556 -0.00002 0.00000 -0.00090 -0.00090 2.96467 D26 -0.00012 -0.00001 0.00000 0.00012 0.00012 0.00000 D27 0.00196 -0.00003 0.00000 -0.00196 -0.00196 0.00000 D28 -2.96372 -0.00002 0.00000 -0.00095 -0.00095 -2.96467 D29 -0.60405 -0.00001 0.00000 -0.00014 -0.00014 -0.60419 D30 2.95068 0.00001 0.00000 0.00058 0.00058 2.95126 D31 2.71562 0.00000 0.00000 0.00089 0.00089 2.71651 D32 -0.01283 0.00002 0.00000 0.00160 0.00160 -0.01123 D33 2.14167 0.00002 0.00000 0.00051 0.00051 2.14219 D34 -1.39280 0.00000 0.00000 -0.00015 -0.00015 -1.39295 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001794 0.001800 YES RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-2.462917D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.383 -DE/DX = 0.0 ! ! R4 R(2,7) 2.4021 -DE/DX = 0.0 ! ! R5 R(3,8) 2.316 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,15) 2.3157 -DE/DX = -0.0001 ! ! R9 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3974 -DE/DX = 0.0001 ! ! R14 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3819 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2804 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9932 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9891 -DE/DX = 0.0 ! ! A4 A(1,2,7) 61.8659 -DE/DX = 0.0 ! ! A5 A(1,3,8) 79.0992 -DE/DX = 0.0 ! ! A6 A(1,4,5) 119.9966 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.0029 -DE/DX = 0.0 ! ! A8 A(5,4,6) 115.2971 -DE/DX = 0.0 ! ! A9 A(4,5,15) 79.1349 -DE/DX = 0.0 ! ! A10 A(2,7,8) 115.4883 -DE/DX = 0.0 ! ! A11 A(2,7,9) 84.7721 -DE/DX = 0.0 ! ! A12 A(2,7,10) 89.7036 -DE/DX = -0.0001 ! ! A13 A(8,7,9) 114.7467 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.2181 -DE/DX = 0.0 ! ! A15 A(9,7,10) 119.9948 -DE/DX = 0.0 ! ! A16 A(3,8,7) 80.2596 -DE/DX = 0.0 ! ! A17 A(7,10,11) 119.6383 -DE/DX = 0.0 ! ! A18 A(7,10,12) 121.1793 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.3955 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.3983 -DE/DX = 0.0 ! ! A21 A(10,12,14) 121.1836 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.6495 -DE/DX = 0.0 ! ! A23 A(12,14,15) 121.2429 -DE/DX = 0.0 ! ! A24 A(12,14,16) 120.0053 -DE/DX = 0.0 ! ! A25 A(15,14,16) 114.754 -DE/DX = 0.0 ! ! A26 A(5,15,14) 80.3467 -DE/DX = -0.0001 ! ! D1 D(3,1,2,7) 90.6144 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -113.7636 -DE/DX = 0.0 ! ! D3 D(2,1,3,8) -113.6799 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) 90.697 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -154.5313 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.0336 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.057 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 154.5079 -DE/DX = 0.0 ! ! D9 D(1,2,7,8) -13.445 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -128.4096 -DE/DX = 0.0 ! ! D11 D(1,2,7,10) 111.4255 -DE/DX = 0.0 ! ! D12 D(1,3,8,7) 48.6507 -DE/DX = 0.0 ! ! D13 D(1,4,5,15) -90.7067 -DE/DX = 0.0 ! ! D14 D(6,4,5,15) 113.5854 -DE/DX = 0.0 ! ! D15 D(4,5,15,14) -48.5982 -DE/DX = 0.0 ! ! D16 D(2,7,8,3) -16.4011 -DE/DX = 0.0 ! ! D17 D(9,7,8,3) 79.833 -DE/DX = 0.0 ! ! D18 D(10,7,8,3) -122.7939 -DE/DX = 0.0 ! ! D19 D(2,7,10,11) 84.3078 -DE/DX = 0.0 ! ! D20 D(2,7,10,12) -85.3691 -DE/DX = 0.0 ! ! D21 D(8,7,10,11) -155.6882 -DE/DX = 0.0 ! ! D22 D(8,7,10,12) 34.6349 -DE/DX = 0.0 ! ! D23 D(9,7,10,11) 0.519 -DE/DX = 0.0 ! ! D24 D(9,7,10,12) -169.1579 -DE/DX = 0.0 ! ! D25 D(7,10,12,13) 169.9142 -DE/DX = 0.0 ! ! D26 D(7,10,12,14) -0.0067 -DE/DX = 0.0 ! ! D27 D(11,10,12,13) 0.1125 -DE/DX = 0.0 ! ! D28 D(11,10,12,14) -169.8084 -DE/DX = 0.0 ! ! D29 D(10,12,14,15) -34.6096 -DE/DX = 0.0 ! ! D30 D(10,12,14,16) 169.0614 -DE/DX = 0.0 ! ! D31 D(13,12,14,15) 155.5937 -DE/DX = 0.0 ! ! D32 D(13,12,14,16) -0.7353 -DE/DX = 0.0 ! ! D33 D(12,14,15,5) 122.7089 -DE/DX = 0.0 ! ! D34 D(16,14,15,5) -79.8017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RAM1|ZDO|C6H10|HW2413|27-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-0.684734881,2.0165134698,-0.8699995904|H,-0.40 4722238,2.0050331111,-1.9333320885|H,-1.5340319734,2.6676150738,-0.614 8126814|C,-0.3721434696,0.9392233599,-0.0611083694|H,-0.9722068296,0.7 340400264,0.8379158781|H,0.1568461323,0.0714978102,-0.4810903933|C,0.6 584275744,3.6124061092,-0.4993485945|H,0.1924070765,3.7469880309,0.488 8428751|H,0.3482120674,4.3445770464,-1.25778417|C,1.8553101583,2.93619 71301,-0.6407141916|H,2.4978984539,3.1421053895,-1.5117693126|C,2.1722 159427,1.847780784,0.1763963581|H,3.0535508251,1.2385359765,-0.0807563 763|C,1.2999914081,1.4095008135,1.1545503913|H,0.6669916066,2.11586461 06,1.7132101927|H,1.4805015662,0.4521656882,1.6629014327||Version=EM64 W-G09RevD.01|State=1-A|HF=0.1116549|RMSD=1.394e-009|RMSF=4.064e-005|Ze roPoint=0.1416202|Thermal=0.1477971|Dipole=-0.2143882,-0.0475846,0.019 328|DipoleDeriv=-0.1769343,0.0709316,-0.0678663,-0.1214777,-0.1377529, -0.0860468,-0.0130017,-0.0155978,-0.0723399,0.0244932,0.0201496,-0.014 3517,0.0398087,0.0397002,0.0096983,0.0576051,0.0029495,0.0929725,0.107 4859,0.0292117,0.0339354,-0.0309543,0.0756202,-0.0016426,-0.0186659,0. 0194067,0.0108365,-0.1522985,-0.1399613,0.0470708,-0.011064,-0.0911325 ,0.026454,-0.0912808,-0.0682861,-0.1439743,0.0909142,0.0464418,0.02800 09,0.0230293,0.0274294,0.0104899,-0.0307927,-0.0428627,0.0755243,0.038 6886,-0.0304325,0.012281,0.0273893,0.0891913,0.0118621,0.0432413,0.048 4553,0.0295445,-0.0239939,-0.0063959,0.0553772,0.0376839,-0.0062015,0. 0016779,0.027877,0.0432151,-0.0676787,0.0583993,-0.0087602,0.0063807,0 .0220075,0.0382402,0.0264813,-0.019244,0.0781774,0.0377842,0.0536497,- 0.0110233,0.0387119,0.0085782,0.0878443,0.0009593,0.0263605,-0.058969, 0.0605755,-0.1538403,-0.1464903,-0.0402281,-0.0045258,-0.2213294,0.055 349,-0.0160999,-0.1193677,-0.1324019,0.1097963,0.0607352,-0.0153666,0. 0532601,0.0864166,0.0114224,-0.0280497,0.0100839,0.108409,-0.1873034,0 .007525,-0.119513,-0.0618355,-0.1337553,-0.1313972,-0.0471747,0.071236 7,-0.1848817,0.1510754,-0.0085408,0.0296321,-0.0180746,0.0809253,0.039 3605,0.0197451,0.0341637,0.07259,-0.0395633,0.0607377,0.0074691,0.0331 197,-0.043383,0.019146,0.0563491,-0.0159961,-0.0161877,0.0519133,0.030 8247,-0.0294082,0.011566,0.0148953,0.0649735,0.0115135,0.0176111,0.067 957,0.047419,0.0250192,0.0278799,-0.0084605,0.0932943,-0.0587967,0.021 7149,-0.0042031,0.0612506|Polar=69.5272702,-0.9215821,61.2595775,0.645 1388,-17.0814841,51.3730858|HyperPolar=27.373629,6.6473643,6.3382207,9 .2206712,0.7653401,2.2442037,3.6107594,6.8104576,3.9480884,6.1581136|P G=C01 [X(C6H10)]|NImag=1||0.35094606,-0.29122552,0.40338879,-0.0416740 2,-0.15958886,0.61516773,-0.05122861,0.01756084,0.06650381,0.05680353, 0.01034541,-0.02292809,-0.00900328,-0.00761728,0.04447576,0.07286348,0 .00463218,-0.29646473,-0.07898929,-0.00223828,0.33928342,-0.19437445,0 .14443689,0.04862798,-0.00698334,0.00753732,0.00857258,0.22566304,0.12 918527,-0.11775799,-0.03935528,0.00528646,0.00076901,-0.00395194,-0.14 943614,0.15333268,0.05331340,-0.03389571,-0.05689392,0.02218553,-0.014 67179,-0.01070464,-0.05801490,0.03675970,0.06113281,-0.12194251,-0.019 96704,-0.02382356,0.01353558,0.00193234,0.00665703,-0.00066740,0.03020 971,-0.01022592,0.24142955,0.11122717,-0.30059994,0.20546141,-0.003349 84,-0.00746111,0.00965972,0.01035355,-0.02725062,0.01296552,-0.1385013 6,0.65182871,-0.09041458,0.09568595,-0.20441465,0.00187111,0.03467616, -0.02487975,0.00669405,0.00864926,0.00866621,-0.21000765,-0.16045360,0 .47680999,0.00833901,0.01144084,-0.00462391,0.00201611,0.00244555,-0.0 0010343,-0.00160647,-0.00166273,-0.00120061,-0.10598090,-0.03018332,0. 14041128,0.13114171,-0.00908393,-0.00251392,0.02628968,0.00213143,-0.0 0099003,0.00154636,-0.00110889,-0.00099607,-0.00015796,-0.01967469,-0. 05030006,0.04527346,0.02688992,0.05663960,0.01135423,0.02166651,-0.025 06770,0.00111444,0.00260268,-0.00001568,-0.00140630,-0.00087170,-0.000 38878,0.12947273,0.03802327,-0.21280133,-0.14300063,-0.05401768,0.2522 7205,0.00164944,0.02431711,-0.00392363,-0.00189474,-0.00176481,-0.0009 2912,0.00231804,0.00245399,0.00094634,-0.08882819,0.09996923,0.0648031 0,-0.00778279,0.01264715,0.01261781,0.10823442,0.02039095,-0.02507988, -0.00364105,-0.00097547,-0.00083270,-0.00011668,0.00096480,-0.00063472 ,0.00207973,0.11165211,-0.21007051,-0.07550608,0.00237813,0.00280854,- 0.00234674,-0.12484243,0.24207023,-0.00690088,0.02190450,0.00465610,-0 .00139919,-0.00054135,-0.00017525,0.00059863,0.00268170,-0.00067640,0. 06439321,-0.08741336,-0.07176492,0.01555495,-0.01617434,-0.01193100,-0 .06071579,0.08926434,0.09023750,0.04762050,0.14723652,-0.02933296,-0.0 1193993,-0.01307793,-0.00867472,-0.02349094,-0.01464898,-0.00586773,0. 08487932,-0.04359943,0.09348501,-0.00873716,-0.00443120,-0.00550293,-0 .00870786,-0.00411217,-0.00527374,0.48186312,0.02497917,0.04907789,-0. 01131659,-0.00971464,-0.00949752,-0.00834175,-0.00899995,-0.00431054,- 0.00189569,0.02742092,-0.02573009,0.03577158,-0.00301440,-0.00194780,- 0.00189434,-0.00333944,-0.00195851,-0.00169278,-0.36165627,0.41675497, 0.00159880,0.01027380,-0.01597010,-0.00696996,-0.00767517,-0.00557491, -0.00084151,-0.00059361,0.00098012,0.00868785,-0.00075453,0.00812616,- 0.00072334,-0.00003333,-0.00066260,-0.00074233,-0.00011152,-0.00055279 ,-0.10452449,-0.09778572,0.53150427,-0.00544653,-0.01566089,-0.0027588 9,0.00019904,0.00030972,0.00025760,-0.00073134,-0.00064966,-0.00077339 ,-0.00615664,0.00264053,-0.00686408,0.00063141,0.00033204,0.00035667,0 .00063108,0.00036462,0.00040247,-0.06939699,0.01915131,0.10187081,0.10 051618,-0.01013985,-0.02246966,-0.00592708,0.00038550,0.00037735,0.000 30752,-0.00018121,0.00021766,-0.00029263,-0.00805654,0.00304286,-0.008 84227,0.00077778,0.00046194,0.00043343,0.00072613,0.00042283,0.0004697 4,0.03449074,-0.03531822,-0.02914330,-0.02566379,0.04679612,-0.0062520 9,-0.01391882,-0.00394029,0.00024356,0.00029473,0.00009537,-0.00063695 ,-0.00024256,-0.00015111,-0.00342304,0.00171912,-0.00386047,0.00033487 ,0.00020867,0.00024098,0.00036614,0.00016686,0.00016042,0.11375327,-0. 02406419,-0.25851618,-0.12076188,0.03183911,0.29359444,-0.00067284,-0. 00600223,0.00280795,0.00008792,-0.00015639,0.00007260,-0.00022250,-0.0 0032170,0.00017290,-0.00186233,0.00016695,-0.00170485,0.00017537,0.000 03634,0.00016078,0.00017806,0.00000710,0.00011577,-0.05726575,0.050754 52,-0.05044872,0.00568798,-0.00417016,0.00768999,0.07031814,-0.0023413 0,-0.00906017,0.00401830,-0.00004057,-0.00064885,-0.00009215,-0.000298 49,-0.00029887,0.00012944,-0.00202535,0.00011681,-0.00187585,0.0001677 0,0.00004017,0.00019014,0.00019847,-0.00000911,0.00011415,0.05600655,- 0.15823690,0.12814054,0.00079779,0.00312124,0.00451175,-0.06951978,0.1 7783047,0.00051179,-0.00094248,0.00140215,-0.00005706,-0.00018449,0.00 011613,0.00017222,0.00004652,-0.00008822,-0.00093455,0.00008514,-0.000 81759,0.00009745,-0.00002201,0.00007419,0.00007974,0.00001120,0.000090 87,-0.05364651,0.12873741,-0.17274772,-0.00206910,0.01784063,-0.024770 12,0.05786414,-0.14866752,0.19241761,-0.04839861,-0.09334764,0.0146332 7,0.00452540,0.00445463,0.00201444,0.00546420,0.00460147,0.00205760,-0 .05575501,0.02050163,-0.05383273,0.00501994,0.00256232,0.00260821,0.00 493019,0.00303437,0.00327338,-0.31894000,0.23713051,0.05179565,-0.0287 4861,0.00195269,0.00682999,-0.01460479,0.01346725,-0.00330258,0.627563 47,0.03095016,0.09163975,-0.01813266,-0.00659532,-0.00552103,-0.003126 43,-0.00661734,-0.00534504,-0.00248492,0.06007760,-0.02691401,0.067562 30,-0.00676989,-0.00337517,-0.00397318,-0.00596382,-0.00298201,-0.0038 7458,0.10094391,-0.20163385,-0.02379758,0.01800593,0.01097535,-0.00073 471,0.02674729,-0.01315967,0.00326771,-0.20878859,0.52829151,-0.013852 81,-0.03118119,0.00698161,0.00096956,0.00126094,0.00086182,0.00183027, 0.00145472,0.00065817,-0.02368579,0.00912194,-0.02412757,0.00254485,0. 00123852,0.00156155,0.00234355,0.00124575,0.00143459,0.08554627,-0.012 86542,-0.07914294,0.02435245,-0.01805246,-0.00570777,-0.01948577,0.011 24748,0.00247994,-0.15886386,-0.22845534,0.52919641,-0.00106700,-0.002 52433,0.00057943,0.00025223,0.00013886,0.00005873,0.00018713,0.0001653 3,0.00009262,-0.00154407,0.00082015,-0.00194120,0.00019928,0.00011280, 0.00017657,0.00017840,0.00001508,0.00007995,-0.02292710,0.00489026,0.0 2694721,-0.00088018,0.00273913,0.00007343,-0.00099715,-0.00056257,-0.0 0039218,-0.13395958,-0.02891308,0.12202547,0.15209410,-0.00120754,-0.0 0390666,0.00079981,0.00023251,0.00019848,0.00007893,0.00029660,0.00027 084,0.00013424,-0.00220089,0.00104417,-0.00258033,0.00028655,0.0001220 3,0.00016258,0.00019148,0.00008430,0.00015917,0.01660863,0.00522055,-0 .00952785,0.00331540,0.00159492,0.00055105,-0.00062315,-0.00116085,-0. 00083018,-0.03308492,-0.04368345,0.03715322,0.02280901,0.05280939,-0.0 0109529,-0.00334706,0.00060450,0.00018189,0.00017625,0.00010529,0.0003 1172,0.00024775,0.00009849,-0.00182979,0.00067004,-0.00180719,0.000177 89,0.00007981,0.00001539,0.00008805,0.00011973,0.00012291,0.01642518,- 0.00028689,-0.00311694,0.00154923,0.00212803,0.00074313,-0.00088186,-0 .00101105,-0.00008266,0.12092719,0.04166156,-0.20979297,-0.14905932,-0 .05780144,0.23399006,-0.01316117,-0.02574571,0.00613985,0.00167698,0.0 0139174,0.00114301,0.00142814,0.00082198,0.00049667,-0.04223313,0.0035 0554,-0.03003505,0.00230199,0.00105684,0.00138715,0.00180106,0.0005872 9,0.00131829,-0.00148669,0.04730799,-0.02043718,-0.00287729,-0.0026999 0,-0.00093891,-0.00206373,0.00282373,0.00110773,-0.10482488,0.10170860 ,-0.06476202,0.00554432,-0.01059773,0.01157416,0.59468878,-0.02639674, -0.07413930,0.01618433,0.00474787,0.00420183,0.00226304,0.00510189,0.0 0428198,0.00205691,-0.06511697,0.01852668,-0.05918023,0.00543480,0.002 57797,0.00297844,0.00430045,0.00251514,0.00321054,0.11384588,-0.018818 80,0.02355789,-0.00660722,-0.00878208,-0.00292399,0.00268255,0.0016374 5,0.00072089,0.01998365,-0.25640128,0.16977266,-0.00249980,-0.01166901 ,0.01377217,-0.15620525,0.55913092,0.02810973,0.08980851,-0.01949777,- 0.00543544,-0.00503544,-0.00250386,-0.00619158,-0.00513000,-0.00250347 ,0.07231300,-0.02467235,0.07408026,-0.00747118,-0.00359011,-0.00411160 ,-0.00742068,-0.00402658,-0.00445231,-0.10722958,-0.00865033,0.0004849 0,0.00616616,0.00762450,0.00278762,0.00400265,0.00339358,0.00191927,0. 01529728,0.10552959,-0.18454619,0.00161582,0.02888794,-0.02071867,-0.2 0116603,-0.24177020,0.53127071,-0.00060102,-0.00276299,0.00059877,0.00 016142,0.00015573,-0.00001346,0.00019627,0.00024845,0.00011737,-0.0021 1713,0.00078648,-0.00201145,0.00020460,0.00012308,0.00014415,0.0002706 3,0.00010797,0.00008244,0.00402075,0.00252365,0.00132789,-0.00029782,- 0.00014041,-0.00011918,-0.00011163,-0.00007427,-0.00006532,-0.00975298 ,0.01709239,-0.00321907,-0.00017348,-0.00057017,-0.00071117,-0.2132792 4,0.11557299,0.05193189,0.24214255,-0.00085452,-0.00238547,0.00051543, 0.00009766,0.00011228,0.00009405,0.00017361,0.00008060,0.00004697,-0.0 0225483,0.00080330,-0.00235083,0.00031220,0.00013792,0.00015960,0.0002 1643,0.00012796,0.00012990,0.00346787,0.00008853,0.00386209,-0.0004455 0,-0.00002274,-0.00015096,0.00060757,-0.00016707,-0.00009127,0.0247401 3,-0.02006034,0.00126205,-0.00033208,-0.00102006,-0.00026239,0.1170491 0,-0.12495049,-0.03387130,-0.14345605,0.13829699,-0.00097959,-0.003159 44,0.00067448,0.00013458,0.00017877,0.00011080,0.00024701,0.00016769,0 .00006088,-0.00263500,0.00113029,-0.00304169,0.00035071,0.00016921,0.0 0021174,0.00022793,0.00011047,0.00015671,0.00397074,0.00391023,0.00043 351,-0.00033583,-0.00012734,-0.00020562,-0.00052026,-0.00006255,-0.000 04404,-0.01381898,0.01616403,0.00298005,-0.00094621,-0.00008350,-0.000 66877,0.04947178,-0.03940580,-0.04921101,-0.06738872,0.02657703,0.0584 5442,0.03313621,0.12562343,-0.03593509,-0.00804137,-0.00688167,-0.0032 6672,-0.00802951,-0.00703687,-0.00365768,0.10413447,-0.03711751,0.1115 2102,-0.02495198,-0.01096848,-0.00878060,-0.01319454,-0.00997543,-0.01 155357,-0.10661923,-0.03104876,-0.00731563,0.00751026,0.01063347,0.003 17463,0.00141093,0.00157475,0.00059015,0.07650366,-0.10219801,0.044332 27,0.00319275,0.00541480,0.00234971,-0.20960028,0.00301675,0.11023938, -0.02063441,0.00078628,0.02933536,0.31647125,0.01632853,0.04333931,-0. 00773636,-0.00258816,-0.00264643,-0.00086054,-0.00262961,-0.00279283,- 0.00093014,0.03532138,-0.02674782,0.03564230,-0.00783736,-0.00218178,- 0.00270252,-0.00929386,-0.00672563,-0.00846324,-0.03553351,-0.01517541 ,0.00148924,0.00354002,0.00162503,0.00253936,-0.00016535,0.00008074,0. 00003095,0.00636690,-0.05668435,0.05632399,0.00329424,0.00060931,0.004 04906,-0.07368850,-0.08891595,0.07043888,0.01160943,0.00904339,-0.0066 8643,-0.09525980,0.54562199,-0.00233352,0.01379022,-0.00909845,-0.0010 3552,-0.00047085,-0.00050443,-0.00067487,-0.00053373,-0.00053197,0.014 47448,-0.00506837,0.00274424,-0.00210866,-0.00060593,0.00042667,-0.007 87273,-0.00756848,-0.00705245,-0.00241790,-0.00337948,-0.00414843,0.00 002218,0.00024116,0.00081369,0.00034868,0.00022317,0.00006382,0.013579 60,0.04051231,-0.03962398,0.00091691,0.00290914,0.00074337,0.22311311, 0.10430159,-0.30137297,0.01761565,0.00219571,-0.00924414,-0.31110791,- 0.17072896,0.56862635,-0.00346707,-0.01080596,0.00208883,0.00067568,0. 00060521,0.00035476,0.00071144,0.00055329,0.00030031,-0.01163348,-0.00 168226,-0.01596352,-0.00045533,-0.00079025,-0.00049719,0.00026173,0.00 030571,0.00033944,0.00979260,0.00266050,0.00021358,-0.00060451,-0.0005 1875,-0.00028618,-0.00002751,-0.00004223,0.00010811,-0.00785779,0.0074 3254,-0.00428792,-0.00030946,-0.00028909,-0.00035173,-0.02150535,0.001 62044,0.03093491,0.00082352,0.00111008,0.00366412,-0.10787963,0.105628 34,0.07876978,0.14273936,-0.00148465,-0.00534999,0.00134631,0.00037706 ,0.00027161,0.00012636,0.00033234,0.00031444,0.00017502,-0.00874080,-0 .00204310,-0.01178898,-0.00080151,-0.00049063,-0.00035001,0.00026555,0 .00011303,0.00025171,0.00389387,0.00110988,0.00228594,0.00053407,-0.00 211277,0.00036483,-0.00006748,-0.00001383,-0.00014025,-0.00308501,0.00 302411,-0.00152761,-0.00019417,-0.00025765,-0.00030370,-0.00465216,0.0 0435551,0.00650715,-0.00047759,0.00012475,0.00167696,0.11294100,-0.148 98296,-0.08705835,-0.11623610,0.17192293,-0.00320798,-0.00976343,0.001 82607,0.00056983,0.00048158,0.00026701,0.00062344,0.00048815,0.0003120 3,-0.01451097,-0.00437717,-0.01814358,-0.00002542,-0.00022402,0.000278 04,0.00040155,0.00027871,0.00030232,0.00817611,0.00322262,-0.00092448, -0.00141546,0.00152669,-0.00123551,-0.00010481,-0.00008302,0.00002436, -0.00597881,0.00648125,-0.00405302,-0.00003616,-0.00012552,0.00003882, 0.01868821,-0.01949317,-0.00630353,0.00226180,0.00242203,0.00051034,0. 09709046,-0.08334953,-0.10641892,-0.09902076,0.09624653,0.12622528,-0. 00133167,-0.00257247,0.00009200,0.00015424,0.00018154,-0.00001752,0.00 013801,0.00022986,0.00005749,-0.00525795,0.00446217,-0.00600963,-0.000 51465,0.00016559,-0.00020553,-0.00004490,0.00009737,-0.00031539,0.0013 3394,0.00095405,-0.00043896,-0.00003559,-0.00013490,-0.00004748,-0.000 03000,-0.00013169,-0.00006406,-0.00116477,0.00288900,0.00421248,0.0002 1006,-0.00058169,0.00034388,0.00359137,-0.01948165,0.01430422,-0.00085 184,-0.00121817,-0.00077785,-0.04340974,0.04490704,-0.02128906,-0.0012 6405,0.01739591,-0.00351117,0.04847756,-0.00067187,-0.00125316,0.00008 551,0.00006155,0.00011923,0.00001984,0.00007466,0.00011931,-0.00001878 ,-0.00007462,0.00175395,-0.00068207,0.00013587,0.00000754,-0.00006031, -0.00008184,0.00015122,-0.00002629,0.00056424,0.00037593,-0.00018646,0 .00003518,0.00007009,-0.00015982,0.00002354,-0.00007129,0.00013737,-0. 00048676,0.00182782,0.00200029,0.00004090,-0.00025619,0.00010819,-0.00 266333,-0.01354986,0.01455629,-0.00073875,-0.00020923,-0.00055978,0.04 049402,-0.24946806,0.11123988,0.01044859,-0.02198503,0.00626854,-0.047 16168,0.28236828,-0.00104042,-0.00196436,0.00003431,0.00011203,0.00014 930,-0.00001633,0.00008836,0.00018362,0.00003009,-0.00492129,0.0039026 7,-0.00476789,-0.00021471,0.00001970,-0.00010187,-0.00027041,0.0000405 5,-0.00055627,0.00111296,0.00053062,-0.00017273,0.00000079,-0.00002565 ,-0.00004818,-0.00008896,-0.00017619,-0.00003756,0.00278089,0.00340055 ,0.00084054,-0.00019122,0.00011257,-0.00027441,0.00290090,0.02395543,- 0.01532340,-0.00055197,-0.00053808,-0.00117739,-0.01701614,0.11094401, -0.09542189,0.00363270,-0.00781166,0.00729503,0.01366642,-0.13272279,0 .10969817||-0.00002024,0.00006603,-0.00001331,-0.00000354,-0.00001642, 0.00000761,0.00003946,-0.00002263,-0.00000834,-0.00006609,-0.00007462, 0.00000268,-0.00000930,0.00000813,0.00000330,0.00000545,0.00000881,-0. 00001940,-0.00008130,-0.00002199,-0.00006496,0.00001340,-0.00001493,0. 00003097,0.00002888,0.00002467,0.00001587,0.00009472,-0.00000293,0.000 09359,-0.00003135,-0.00002898,-0.00002796,-0.00000503,0.00004216,-0.00 012088,0.00002926,0.00002647,0.00002445,0.00002160,-0.00001812,0.00007 599,-0.00000621,0.00003131,0.00001140,-0.00000970,-0.00000695,-0.00001 101|||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 15:15:05 2015.