Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7028. 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 14-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ opt+frq 3-21 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.46295 -0.55478 1.48383 H -1.11583 0.24863 1.2009 H -0.39113 -0.75719 2.53482 C 0.21885 -1.26221 0.60243 H 0.85424 -2.05307 0.95804 C 0.21885 -1.26221 -0.60243 H 0.85424 -2.05307 -0.95804 C -0.46295 -0.55478 -1.48383 H -1.11583 0.24863 -1.2009 H -0.39113 -0.75719 -2.53482 C 0.27119 1.31617 0.79957 H -0.30797 1.9377 1.4561 H 0.83845 0.5329 1.26585 C 0.27119 1.31617 -0.79957 H 0.83845 0.5329 -1.26585 H -0.30797 1.9377 -1.4561 Add virtual bond connecting atoms C11 and H2 Dist= 3.39D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.23D+00. Add virtual bond connecting atoms C14 and H9 Dist= 3.39D+00. Add virtual bond connecting atoms H15 and C8 Dist= 3.23D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0727 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3199 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.71 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.7957 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.075 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.2049 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.075 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3199 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0727 calculate D2E/DX2 analytically ! ! R12 R(8,15) 1.71 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.7957 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0736 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.5991 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0736 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0737 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.6447 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 87.3183 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.2333 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 101.1835 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 82.1063 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 91.9528 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.6017 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 131.895 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 109.3171 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 109.3171 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 131.895 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 118.6017 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 122.6447 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 121.2333 calculate D2E/DX2 analytically ! ! A16 A(6,8,15) 82.1063 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 116.1221 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 87.3183 calculate D2E/DX2 analytically ! ! A19 A(10,8,15) 101.1835 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 91.9528 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 77.9263 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 82.9539 calculate D2E/DX2 analytically ! ! A23 A(2,11,14) 102.9144 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 116.2169 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 127.6968 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.7401 calculate D2E/DX2 analytically ! ! A27 A(1,13,11) 96.7357 calculate D2E/DX2 analytically ! ! A28 A(9,14,11) 102.9144 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 82.9539 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 77.9263 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 115.7401 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 127.6968 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 116.2169 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 96.7357 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 107.1382 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -72.8618 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 5.9936 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -5.5522 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 174.4478 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 98.3326 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) -87.2196 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) -10.1224 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) -126.2288 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) 113.3599 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -128.4287 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -9.6362 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 105.237 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -174.8356 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 174.8356 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 5.5522 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -174.4478 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,15) 87.2196 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,15) -98.3326 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) 72.8618 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,14) -107.1382 calculate D2E/DX2 analytically ! ! D28 D(15,8,9,14) -5.9936 calculate D2E/DX2 analytically ! ! D29 D(6,8,15,14) -113.3599 calculate D2E/DX2 analytically ! ! D30 D(9,8,15,14) 10.1224 calculate D2E/DX2 analytically ! ! D31 D(10,8,15,14) 126.2288 calculate D2E/DX2 analytically ! ! D32 D(8,9,14,11) -105.237 calculate D2E/DX2 analytically ! ! D33 D(8,9,14,15) 9.6362 calculate D2E/DX2 analytically ! ! D34 D(8,9,14,16) 128.4287 calculate D2E/DX2 analytically ! ! D35 D(2,11,13,1) 6.0687 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,1) 78.8637 calculate D2E/DX2 analytically ! ! D37 D(14,11,13,1) -94.9081 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,9) 0.0 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,15) -88.3288 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,16) 84.6056 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -84.6056 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -172.9344 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,9) 88.3288 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) 172.9344 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,8) -6.0687 calculate D2E/DX2 analytically ! ! D48 D(11,14,15,8) 94.9081 calculate D2E/DX2 analytically ! ! D49 D(16,14,15,8) -78.8637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.462954 -0.554777 1.483831 2 1 0 -1.115829 0.248630 1.200903 3 1 0 -0.391125 -0.757191 2.534823 4 6 0 0.218854 -1.262213 0.602430 5 1 0 0.854240 -2.053074 0.958036 6 6 0 0.218854 -1.262213 -0.602430 7 1 0 0.854240 -2.053074 -0.958036 8 6 0 -0.462954 -0.554777 -1.483831 9 1 0 -1.115829 0.248630 -1.200903 10 1 0 -0.391125 -0.757191 -2.534823 11 6 0 0.271188 1.316170 0.799573 12 1 0 -0.307966 1.937701 1.456096 13 1 0 0.838454 0.532899 1.265847 14 6 0 0.271188 1.316170 -0.799573 15 1 0 0.838454 0.532899 -1.265847 16 1 0 -0.307966 1.937701 -1.456096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088365 0.000000 5 H 2.063093 3.039407 2.390921 1.075003 0.000000 6 C 2.306038 2.704817 3.235657 1.204859 1.861244 7 H 3.153190 3.720219 3.928143 1.861244 1.916071 8 C 2.967663 2.877414 4.024390 2.306038 3.153190 9 H 2.877414 2.401806 3.936054 2.704817 3.720219 10 H 4.024390 3.936054 5.069646 3.235657 3.928143 11 C 2.123115 1.795695 2.783627 2.586438 3.422990 12 H 2.497446 1.889636 2.903965 3.353466 4.186295 13 H 1.710035 1.975917 2.187807 2.011580 2.604275 14 C 3.041931 2.658074 3.981919 2.935372 3.844599 15 H 3.230702 3.159887 4.197772 2.663980 3.410741 16 H 3.857414 3.250422 4.816305 3.841161 4.806770 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063093 0.000000 9 H 2.102902 3.039407 1.073200 0.000000 10 H 2.088365 2.390921 1.072713 1.821048 0.000000 11 C 2.935372 3.844599 3.041931 2.658074 3.981919 12 H 3.841161 4.806770 3.857414 3.250422 4.816305 13 H 2.663980 3.410741 3.230702 3.159887 4.197772 14 C 2.586438 3.422990 2.123115 1.795695 2.783627 15 H 2.011580 2.604275 1.710035 1.975917 2.187807 16 H 3.353466 4.186295 2.497446 1.889636 2.903965 11 12 13 14 15 11 C 0.000000 12 H 1.073659 0.000000 13 H 1.073646 1.823168 0.000000 14 C 1.599145 2.410345 2.280627 0.000000 15 H 2.280627 3.270584 2.531693 1.073646 0.000000 16 H 2.410345 2.912192 3.270584 1.073659 1.823168 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.626177 0.019946 1.483831 2 1 0 -0.538744 1.051481 1.200903 3 1 0 -0.714922 -0.175643 2.534823 4 6 0 -0.626177 -0.962565 0.602430 5 1 0 -0.717494 -1.972930 0.958036 6 6 0 -0.626177 -0.962565 -0.602430 7 1 0 -0.717494 -1.972930 -0.958036 8 6 0 -0.626177 0.019946 -1.483831 9 1 0 -0.538744 1.051481 -1.200903 10 1 0 -0.714922 -0.175643 -2.534823 11 6 0 1.200760 0.857627 0.799573 12 1 0 1.215061 1.707048 1.456096 13 1 0 1.065661 -0.100002 1.265847 14 6 0 1.200760 0.857627 -0.799573 15 1 0 1.065661 -0.100002 -1.265847 16 1 0 1.215061 1.707048 -1.456096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624124 4.3101069 2.4578212 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 145.3301431702 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 17 Cut=1.00D-07 Err=8.39D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.354041185194 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0164 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=878718. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 24 RMS=1.89D-02 Max=1.43D-01 NDo= 24 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=3.62D-03 Max=3.56D-02 NDo= 27 LinEq1: Iter= 2 NonCon= 24 RMS=7.33D-04 Max=6.00D-03 NDo= 27 LinEq1: Iter= 3 NonCon= 24 RMS=1.99D-04 Max=1.60D-03 NDo= 27 LinEq1: Iter= 4 NonCon= 24 RMS=3.67D-05 Max=2.26D-04 NDo= 27 LinEq1: Iter= 5 NonCon= 24 RMS=5.66D-06 Max=3.17D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 24 RMS=9.06D-07 Max=5.72D-06 NDo= 27 LinEq1: Iter= 7 NonCon= 24 RMS=1.35D-07 Max=1.43D-06 NDo= 27 LinEq1: Iter= 8 NonCon= 8 RMS=2.32D-08 Max=1.69D-07 NDo= 27 LinEq1: Iter= 9 NonCon= 0 RMS=4.08D-09 Max=2.88D-08 NDo= 27 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 -- -1.48433 -1.18110 -1.13222 -0.91631 -0.84783 Alpha occ. eigenvalues -- -0.67417 -0.65302 -0.59258 -0.56044 -0.51846 Alpha occ. eigenvalues -- -0.50343 -0.47864 -0.45883 -0.44175 -0.42532 Alpha occ. eigenvalues -- -0.31055 -0.30592 Alpha virt. eigenvalues -- 0.00229 0.02296 0.10554 0.13891 0.14044 Alpha virt. eigenvalues -- 0.15014 0.16393 0.16901 0.16917 0.18171 Alpha virt. eigenvalues -- 0.18367 0.18563 0.19295 0.20193 0.21188 Alpha virt. eigenvalues -- 0.21813 0.22828 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187663 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868934 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886579 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161061 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897966 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161061 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897966 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.187663 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868934 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886579 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.260587 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880815 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856395 0.000000 0.000000 0.000000 14 C 0.000000 4.260587 0.000000 0.000000 15 H 0.000000 0.000000 0.856395 0.000000 16 H 0.000000 0.000000 0.000000 0.880815 Mulliken charges: 1 1 C -0.187663 2 H 0.131066 3 H 0.113421 4 C -0.161061 5 H 0.102034 6 C -0.161061 7 H 0.102034 8 C -0.187663 9 H 0.131066 10 H 0.113421 11 C -0.260587 12 H 0.119185 13 H 0.143605 14 C -0.260587 15 H 0.143605 16 H 0.119185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056824 4 C -0.059027 6 C -0.059027 8 C 0.056824 11 C 0.002203 14 C 0.002203 APT charges: 1 1 C -0.187663 2 H 0.131066 3 H 0.113421 4 C -0.161061 5 H 0.102034 6 C -0.161061 7 H 0.102034 8 C -0.187663 9 H 0.131066 10 H 0.113421 11 C -0.260587 12 H 0.119185 13 H 0.143605 14 C -0.260587 15 H 0.143605 16 H 0.119185 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056824 4 C -0.059027 6 C -0.059027 8 C 0.056824 11 C 0.002203 14 C 0.002203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3382 Y= 0.3413 Z= 0.0000 Tot= 0.4804 N-N= 1.453301431702D+02 E-N=-2.453983532380D+02 KE=-2.158403644081D+01 Symmetry A' KE=-1.307535672642D+01 Symmetry A" KE=-8.508679714387D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 27.969 14.066 42.073 0.000 0.000 81.641 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.047898799 -0.003904551 0.053273430 2 1 -0.045585175 -0.002183494 -0.002718302 3 1 0.001103949 -0.000818001 0.021489893 4 6 0.008676238 -0.054752553 0.300993353 5 1 0.022119506 -0.023706161 0.033741137 6 6 0.008676238 -0.054752553 -0.300993353 7 1 0.022119506 -0.023706161 -0.033741137 8 6 -0.047898799 -0.003904551 -0.053273430 9 1 -0.045585175 -0.002183494 0.002718302 10 1 0.001103949 -0.000818001 -0.021489893 11 6 0.014736153 0.040592369 -0.190749820 12 1 -0.003535960 0.020451236 -0.006368540 13 1 0.050384089 0.024321154 0.007858670 14 6 0.014736153 0.040592369 0.190749820 15 1 0.050384089 0.024321154 -0.007858670 16 1 -0.003535960 0.020451236 0.006368540 ------------------------------------------------------------------- Cartesian Forces: Max 0.300993353 RMS 0.077855325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.350702896 RMS 0.045519608 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03016 0.00463 0.00913 0.00955 0.01232 Eigenvalues --- 0.01543 0.01676 0.01773 0.01812 0.01927 Eigenvalues --- 0.02276 0.02536 0.02685 0.03005 0.03940 Eigenvalues --- 0.04389 0.04569 0.05417 0.05418 0.06960 Eigenvalues --- 0.07000 0.07970 0.08071 0.09107 0.12369 Eigenvalues --- 0.14087 0.15001 0.16268 0.18365 0.29930 Eigenvalues --- 0.31303 0.35768 0.37657 0.40014 0.40665 Eigenvalues --- 0.40767 0.41427 0.41447 0.41616 0.77973 Eigenvalues --- 0.85388 1.28261 Eigenvectors required to have negative eigenvalues: R16 A3 A18 A27 A34 1 -0.34725 -0.20730 -0.20730 0.20619 0.20619 A29 A22 D20 D5 A7 1 -0.20545 -0.20545 0.19816 -0.19816 0.19641 RFO step: Lambda0=7.988392035D-02 Lambda=-2.42482648D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04632787 RMS(Int)= 0.00183963 Iteration 2 RMS(Cart)= 0.00179892 RMS(Int)= 0.00094325 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00094324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094324 ClnCor: largest displacement from symmetrization is 6.80D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.03867 0.00000 0.01283 0.01288 2.04094 R2 2.02713 0.02128 0.00000 0.01247 0.01247 2.03960 R3 2.49429 0.06862 0.00000 0.04089 0.04168 2.53598 R4 3.23150 0.06091 0.00000 0.02504 0.02490 3.25640 R5 3.39337 0.04875 0.00000 0.00307 0.00301 3.39638 R6 2.03146 0.04168 0.00000 0.01174 0.01174 2.04320 R7 2.27685 0.35070 0.00000 0.07899 0.08027 2.35712 R8 2.03146 0.04168 0.00000 0.01174 0.01174 2.04320 R9 2.49429 0.06862 0.00000 0.04089 0.04168 2.53598 R10 2.02805 0.03867 0.00000 0.01283 0.01288 2.04094 R11 2.02713 0.02128 0.00000 0.01247 0.01247 2.03960 R12 3.23150 0.06091 0.00000 0.02504 0.02490 3.25640 R13 3.39337 0.04875 0.00000 0.00307 0.00301 3.39638 R14 2.02892 0.00985 0.00000 0.00636 0.00636 2.03528 R15 2.02890 0.04849 0.00000 0.00988 0.00935 2.03825 R16 3.02195 -0.13318 0.00000 -0.04570 -0.04698 2.97497 R17 2.02890 0.04849 0.00000 0.00988 0.00935 2.03825 R18 2.02892 0.00985 0.00000 0.00636 0.00636 2.03528 A1 2.02671 -0.00410 0.00000 -0.00984 -0.00909 2.01762 A2 2.14055 0.00970 0.00000 0.02314 0.02022 2.16077 A3 1.52399 -0.01928 0.00000 0.07238 0.07199 1.59598 A4 2.11592 -0.00561 0.00000 -0.01330 -0.01325 2.10267 A5 1.76599 0.01249 0.00000 -0.04275 -0.04331 1.72267 A6 1.43303 0.00632 0.00000 0.03142 0.03159 1.46462 A7 1.60488 0.02159 0.00000 -0.06679 -0.06724 1.53764 A8 2.06999 0.00671 0.00000 0.01944 0.01906 2.08905 A9 2.30200 -0.05630 0.00000 -0.06011 -0.06004 2.24196 A10 1.90794 0.05079 0.00000 0.04378 0.04337 1.95131 A11 1.90794 0.05079 0.00000 0.04378 0.04337 1.95131 A12 2.30200 -0.05630 0.00000 -0.06011 -0.06004 2.24196 A13 2.06999 0.00671 0.00000 0.01944 0.01906 2.08905 A14 2.14055 0.00970 0.00000 0.02314 0.02022 2.16077 A15 2.11592 -0.00561 0.00000 -0.01330 -0.01325 2.10267 A16 1.43303 0.00632 0.00000 0.03142 0.03159 1.46462 A17 2.02671 -0.00410 0.00000 -0.00984 -0.00909 2.01762 A18 1.52399 -0.01928 0.00000 0.07238 0.07199 1.59598 A19 1.76599 0.01249 0.00000 -0.04275 -0.04331 1.72267 A20 1.60488 0.02159 0.00000 -0.06679 -0.06724 1.53764 A21 1.36007 -0.00029 0.00000 0.01179 0.01059 1.37067 A22 1.44782 -0.01377 0.00000 0.08062 0.08067 1.52849 A23 1.79620 0.02092 0.00000 -0.03367 -0.03393 1.76226 A24 2.02837 -0.00722 0.00000 0.03256 0.03150 2.05987 A25 2.22873 -0.03974 0.00000 -0.04766 -0.04709 2.18164 A26 2.02005 0.04830 0.00000 0.02090 0.02005 2.04010 A27 1.68836 0.01107 0.00000 -0.08170 -0.08120 1.60716 A28 1.79620 0.02092 0.00000 -0.03367 -0.03393 1.76226 A29 1.44782 -0.01377 0.00000 0.08062 0.08067 1.52849 A30 1.36007 -0.00029 0.00000 0.01179 0.01059 1.37067 A31 2.02005 0.04830 0.00000 0.02090 0.02005 2.04010 A32 2.22873 -0.03974 0.00000 -0.04766 -0.04709 2.18164 A33 2.02837 -0.00722 0.00000 0.03256 0.03150 2.05987 A34 1.68836 0.01107 0.00000 -0.08170 -0.08120 1.60716 D1 1.86991 0.00586 0.00000 -0.02517 -0.02619 1.84372 D2 -1.27168 0.00847 0.00000 -0.09415 -0.09613 -1.36781 D3 0.10461 0.00159 0.00000 -0.01254 -0.01256 0.09205 D4 3.14159 -0.00363 0.00000 0.05922 0.05970 -3.08189 D5 -0.09690 0.01740 0.00000 0.10849 0.10799 0.01109 D6 0.00000 -0.00090 0.00000 -0.01321 -0.01349 -0.01349 D7 3.04469 0.02014 0.00000 0.03606 0.03481 3.07950 D8 1.71623 0.01775 0.00000 -0.04396 -0.04485 1.67138 D9 -1.52227 0.03879 0.00000 0.00532 0.00345 -1.51882 D10 -0.17667 -0.00111 0.00000 0.02335 0.02288 -0.15379 D11 -2.20311 0.00631 0.00000 0.02103 0.02166 -2.18145 D12 1.97850 0.01166 0.00000 0.02804 0.02925 2.00775 D13 -2.24150 0.00139 0.00000 0.01477 0.01299 -2.22852 D14 -0.16818 -0.00185 0.00000 0.02091 0.02071 -0.14748 D15 1.83673 0.04440 0.00000 0.05912 0.05660 1.89333 D16 -3.05146 -0.01828 0.00000 -0.04538 -0.04466 -3.09612 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.05146 0.01828 0.00000 0.04538 0.04466 3.09612 D20 0.09690 -0.01740 0.00000 -0.10849 -0.10799 -0.01109 D21 -3.04469 -0.02014 0.00000 -0.03606 -0.03481 -3.07950 D22 1.52227 -0.03879 0.00000 -0.00532 -0.00345 1.51882 D23 3.14159 0.00363 0.00000 -0.05922 -0.05970 3.08189 D24 0.00000 0.00090 0.00000 0.01321 0.01349 0.01349 D25 -1.71623 -0.01775 0.00000 0.04396 0.04485 -1.67138 D26 1.27168 -0.00847 0.00000 0.09415 0.09613 1.36781 D27 -1.86991 -0.00586 0.00000 0.02517 0.02619 -1.84372 D28 -0.10461 -0.00159 0.00000 0.01254 0.01256 -0.09205 D29 -1.97850 -0.01166 0.00000 -0.02804 -0.02925 -2.00775 D30 0.17667 0.00111 0.00000 -0.02335 -0.02288 0.15379 D31 2.20311 -0.00631 0.00000 -0.02103 -0.02166 2.18145 D32 -1.83673 -0.04440 0.00000 -0.05912 -0.05660 -1.89333 D33 0.16818 0.00185 0.00000 -0.02091 -0.02071 0.14748 D34 2.24150 -0.00139 0.00000 -0.01477 -0.01299 2.22852 D35 0.10592 0.00125 0.00000 -0.01403 -0.01368 0.09224 D36 1.37643 -0.00468 0.00000 0.03500 0.03606 1.41249 D37 -1.65646 -0.01400 0.00000 -0.01361 -0.01540 -1.67185 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.54163 -0.00478 0.00000 -0.07966 -0.07918 -1.62081 D40 1.47665 0.00917 0.00000 -0.01789 -0.01756 1.45909 D41 -1.47665 -0.00917 0.00000 0.01789 0.01756 -1.45909 D42 -3.01828 -0.01395 0.00000 -0.06177 -0.06162 -3.07990 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.54163 0.00478 0.00000 0.07966 0.07918 1.62081 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.01828 0.01395 0.00000 0.06177 0.06162 3.07990 D47 -0.10592 -0.00125 0.00000 0.01403 0.01368 -0.09224 D48 1.65646 0.01400 0.00000 0.01361 0.01540 1.67185 D49 -1.37643 0.00468 0.00000 -0.03500 -0.03606 -1.41249 Item Value Threshold Converged? Maximum Force 0.350703 0.000450 NO RMS Force 0.045520 0.000300 NO Maximum Displacement 0.157874 0.001800 NO RMS Displacement 0.046441 0.001200 NO Predicted change in Energy=-5.575404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460243 -0.524035 1.458240 2 1 0 -1.149729 0.239347 1.129164 3 1 0 -0.404833 -0.673648 2.525693 4 6 0 0.236575 -1.310705 0.623668 5 1 0 0.867363 -2.091656 1.025230 6 6 0 0.236575 -1.310705 -0.623668 7 1 0 0.867363 -2.091656 -1.025230 8 6 0 -0.460243 -0.524035 -1.458240 9 1 0 -1.149729 0.239347 -1.129164 10 1 0 -0.404833 -0.673648 -2.525693 11 6 0 0.268722 1.288758 0.787143 12 1 0 -0.331803 1.935098 1.404880 13 1 0 0.878811 0.544985 1.274956 14 6 0 0.268722 1.288758 -0.787143 15 1 0 0.878811 0.544985 -1.274956 16 1 0 -0.331803 1.935098 -1.404880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080017 0.000000 3 H 1.079310 1.827218 0.000000 4 C 1.341982 2.140100 2.105932 0.000000 5 H 2.099397 3.084322 2.424999 1.081217 0.000000 6 C 2.332111 2.719728 3.276541 1.247335 1.930451 7 H 3.222979 3.760805 4.029676 1.930451 2.050461 8 C 2.916480 2.784386 3.987127 2.332111 3.222979 9 H 2.784386 2.258328 3.840106 2.719728 3.760805 10 H 3.987127 3.840106 5.051387 3.276541 4.029676 11 C 2.065909 1.797288 2.706893 2.604797 3.441258 12 H 2.463063 1.902785 2.840266 3.386530 4.218635 13 H 1.723213 2.056610 2.167292 2.068871 2.648466 14 C 2.976467 2.604899 3.908913 2.957808 3.882044 15 H 3.225869 3.160408 4.192582 2.731451 3.498981 16 H 3.776412 3.156890 4.718082 3.869534 4.853677 6 7 8 9 10 6 C 0.000000 7 H 1.081217 0.000000 8 C 1.341982 2.099397 0.000000 9 H 2.140100 3.084322 1.080017 0.000000 10 H 2.105932 2.424999 1.079310 1.827218 0.000000 11 C 2.957808 3.882044 2.976467 2.604899 3.908913 12 H 3.869534 4.853677 3.776412 3.156890 4.718082 13 H 2.731451 3.498981 3.225869 3.160408 4.192582 14 C 2.604797 3.441258 2.065909 1.797288 2.706893 15 H 2.068871 2.648466 1.723213 2.056610 2.167292 16 H 3.386530 4.218635 2.463063 1.902785 2.840266 11 12 13 14 15 11 C 0.000000 12 H 1.077026 0.000000 13 H 1.078595 1.847939 0.000000 14 C 1.574286 2.362912 2.275447 0.000000 15 H 2.275447 3.252617 2.549912 1.078595 0.000000 16 H 2.362912 2.809760 3.252617 1.077026 1.847939 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290633 -0.526023 1.458240 2 1 0 -1.215144 -0.074998 1.129164 3 1 0 -0.183406 -0.644161 2.525693 4 6 0 0.649369 -0.995918 0.623668 5 1 0 1.525974 -1.485143 1.025230 6 6 0 0.649369 -0.995918 -0.623668 7 1 0 1.525974 -1.485143 -1.025230 8 6 0 -0.290633 -0.526023 -1.458240 9 1 0 -1.215144 -0.074998 -1.129164 10 1 0 -0.183406 -0.644161 -2.525693 11 6 0 -0.290633 1.427847 0.787143 12 1 0 -1.088939 1.803471 1.404880 13 1 0 0.552898 0.965394 1.274956 14 6 0 -0.290633 1.427847 -0.787143 15 1 0 0.552898 0.965394 -1.274956 16 1 0 -1.088939 1.803471 -1.404880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4177890 4.2829209 2.4811657 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 145.1158837627 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.839673 0.000000 0.000000 -0.543093 Ang= -65.79 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 17 Cut=1.00D-07 Err=5.52D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.297904585239 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.035827003 -0.008318520 0.035587494 2 1 -0.041473578 -0.009374742 -0.003555838 3 1 0.001147570 0.001019224 0.016153306 4 6 0.000814626 -0.042759633 0.210363441 5 1 0.015222889 -0.015503448 0.025498245 6 6 0.000814626 -0.042759633 -0.210363441 7 1 0.015222889 -0.015503448 -0.025498245 8 6 -0.035827003 -0.008318520 -0.035587494 9 1 -0.041473578 -0.009374742 0.003555838 10 1 0.001147570 0.001019224 -0.016153306 11 6 0.014655967 0.030852587 -0.168631803 12 1 -0.001327319 0.017082477 -0.004769089 13 1 0.046786846 0.027002057 0.006884568 14 6 0.014655967 0.030852587 0.168631803 15 1 0.046786846 0.027002057 -0.006884568 16 1 -0.001327319 0.017082477 0.004769089 ------------------------------------------------------------------- Cartesian Forces: Max 0.210363441 RMS 0.059439182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.243933204 RMS 0.033774243 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04085 0.00463 0.00912 0.00955 0.01230 Eigenvalues --- 0.01598 0.01675 0.01772 0.01816 0.01925 Eigenvalues --- 0.02264 0.02585 0.02683 0.03001 0.03962 Eigenvalues --- 0.04381 0.04599 0.05409 0.05488 0.06955 Eigenvalues --- 0.06987 0.08062 0.08093 0.09087 0.12756 Eigenvalues --- 0.14072 0.15105 0.16256 0.18331 0.29858 Eigenvalues --- 0.31243 0.35758 0.37682 0.40012 0.40661 Eigenvalues --- 0.40774 0.41424 0.41444 0.41618 0.77890 Eigenvalues --- 0.85323 1.27479 Eigenvectors required to have negative eigenvalues: R16 A27 A34 A22 A29 1 -0.36297 0.21562 0.21562 -0.21454 -0.21454 A3 A18 A7 A20 D39 1 -0.21379 -0.21379 0.20519 0.20519 0.19591 RFO step: Lambda0=6.290660988D-02 Lambda=-1.79783757D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.04373316 RMS(Int)= 0.00160532 Iteration 2 RMS(Cart)= 0.00162477 RMS(Int)= 0.00078368 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00078367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078367 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04094 0.02866 0.00000 0.00762 0.00751 2.04845 R2 2.03960 0.01589 0.00000 0.01076 0.01076 2.05036 R3 2.53598 0.04750 0.00000 0.03693 0.03735 2.57333 R4 3.25640 0.05468 0.00000 0.04591 0.04567 3.30207 R5 3.39638 0.04347 0.00000 0.02237 0.02253 3.41892 R6 2.04320 0.02955 0.00000 0.00941 0.00941 2.05261 R7 2.35712 0.24393 0.00000 0.06304 0.06377 2.42089 R8 2.04320 0.02955 0.00000 0.00941 0.00941 2.05261 R9 2.53598 0.04750 0.00000 0.03693 0.03735 2.57333 R10 2.04094 0.02866 0.00000 0.00762 0.00751 2.04845 R11 2.03960 0.01589 0.00000 0.01076 0.01076 2.05036 R12 3.25640 0.05468 0.00000 0.04591 0.04567 3.30207 R13 3.39638 0.04347 0.00000 0.02237 0.02253 3.41892 R14 2.03528 0.00826 0.00000 0.00715 0.00715 2.04243 R15 2.03825 0.03497 0.00000 0.00466 0.00445 2.04270 R16 2.97497 -0.12640 0.00000 -0.06279 -0.06351 2.91146 R17 2.03825 0.03497 0.00000 0.00466 0.00445 2.04270 R18 2.03528 0.00826 0.00000 0.00715 0.00715 2.04243 A1 2.01762 -0.00353 0.00000 -0.00708 -0.00639 2.01123 A2 2.16077 0.00708 0.00000 0.01392 0.01101 2.17178 A3 1.59598 -0.01570 0.00000 0.07502 0.07468 1.67066 A4 2.10267 -0.00357 0.00000 -0.01121 -0.01126 2.09141 A5 1.72267 0.00791 0.00000 -0.04041 -0.04080 1.68187 A6 1.46462 0.00889 0.00000 0.02616 0.02632 1.49094 A7 1.53764 0.01694 0.00000 -0.07094 -0.07130 1.46634 A8 2.08905 0.00461 0.00000 0.01257 0.01239 2.10144 A9 2.24196 -0.04112 0.00000 -0.05248 -0.05281 2.18914 A10 1.95131 0.03704 0.00000 0.04147 0.04129 1.99260 A11 1.95131 0.03704 0.00000 0.04147 0.04129 1.99260 A12 2.24196 -0.04112 0.00000 -0.05248 -0.05281 2.18914 A13 2.08905 0.00461 0.00000 0.01257 0.01239 2.10144 A14 2.16077 0.00708 0.00000 0.01392 0.01101 2.17178 A15 2.10267 -0.00357 0.00000 -0.01121 -0.01126 2.09141 A16 1.46462 0.00889 0.00000 0.02616 0.02632 1.49094 A17 2.01762 -0.00353 0.00000 -0.00708 -0.00639 2.01123 A18 1.59598 -0.01570 0.00000 0.07502 0.07468 1.67066 A19 1.72267 0.00791 0.00000 -0.04041 -0.04080 1.68187 A20 1.53764 0.01694 0.00000 -0.07094 -0.07130 1.46634 A21 1.37067 0.00109 0.00000 0.00693 0.00585 1.37652 A22 1.52849 -0.01052 0.00000 0.08438 0.08434 1.61283 A23 1.76226 0.01502 0.00000 -0.02948 -0.02969 1.73257 A24 2.05987 -0.00496 0.00000 0.02717 0.02594 2.08581 A25 2.18164 -0.02925 0.00000 -0.04317 -0.04295 2.13868 A26 2.04010 0.03480 0.00000 0.01945 0.01857 2.05867 A27 1.60716 0.00901 0.00000 -0.08522 -0.08469 1.52247 A28 1.76226 0.01502 0.00000 -0.02948 -0.02969 1.73257 A29 1.52849 -0.01052 0.00000 0.08438 0.08434 1.61283 A30 1.37067 0.00109 0.00000 0.00693 0.00585 1.37652 A31 2.04010 0.03480 0.00000 0.01945 0.01857 2.05867 A32 2.18164 -0.02925 0.00000 -0.04317 -0.04295 2.13868 A33 2.05987 -0.00496 0.00000 0.02717 0.02594 2.08581 A34 1.60716 0.00901 0.00000 -0.08522 -0.08469 1.52247 D1 1.84372 0.00166 0.00000 -0.01955 -0.02013 1.82359 D2 -1.36781 0.00114 0.00000 -0.09175 -0.09290 -1.46071 D3 0.09205 0.00097 0.00000 -0.01060 -0.01048 0.08157 D4 -3.08189 -0.00119 0.00000 0.06187 0.06211 -3.01979 D5 0.01109 0.01476 0.00000 0.10674 0.10618 0.11727 D6 -0.01349 -0.00170 0.00000 -0.01346 -0.01355 -0.02704 D7 3.07950 0.01424 0.00000 0.03142 0.03052 3.11002 D8 1.67138 0.01278 0.00000 -0.04475 -0.04523 1.62615 D9 -1.51882 0.02872 0.00000 0.00012 -0.00116 -1.51998 D10 -0.15379 -0.00108 0.00000 0.01797 0.01758 -0.13622 D11 -2.18145 0.00456 0.00000 0.01562 0.01627 -2.16517 D12 2.00775 0.00743 0.00000 0.02255 0.02373 2.03148 D13 -2.22852 0.00098 0.00000 0.01077 0.00930 -2.21922 D14 -0.14748 -0.00162 0.00000 0.01611 0.01592 -0.13156 D15 1.89333 0.03257 0.00000 0.05098 0.04911 1.94244 D16 -3.09612 -0.01436 0.00000 -0.04155 -0.04119 -3.13731 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.09612 0.01436 0.00000 0.04155 0.04119 3.13731 D20 -0.01109 -0.01476 0.00000 -0.10674 -0.10618 -0.11727 D21 -3.07950 -0.01424 0.00000 -0.03142 -0.03052 -3.11002 D22 1.51882 -0.02872 0.00000 -0.00012 0.00116 1.51998 D23 3.08189 0.00119 0.00000 -0.06187 -0.06211 3.01979 D24 0.01349 0.00170 0.00000 0.01346 0.01355 0.02704 D25 -1.67138 -0.01278 0.00000 0.04475 0.04523 -1.62615 D26 1.36781 -0.00114 0.00000 0.09175 0.09290 1.46071 D27 -1.84372 -0.00166 0.00000 0.01955 0.02013 -1.82359 D28 -0.09205 -0.00097 0.00000 0.01060 0.01048 -0.08157 D29 -2.00775 -0.00743 0.00000 -0.02255 -0.02373 -2.03148 D30 0.15379 0.00108 0.00000 -0.01797 -0.01758 0.13622 D31 2.18145 -0.00456 0.00000 -0.01562 -0.01627 2.16517 D32 -1.89333 -0.03257 0.00000 -0.05098 -0.04911 -1.94244 D33 0.14748 0.00162 0.00000 -0.01611 -0.01592 0.13156 D34 2.22852 -0.00098 0.00000 -0.01077 -0.00930 2.21922 D35 0.09224 0.00084 0.00000 -0.01149 -0.01112 0.08112 D36 1.41249 -0.00292 0.00000 0.03884 0.03987 1.45236 D37 -1.67185 -0.01263 0.00000 -0.02239 -0.02411 -1.69596 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.62081 -0.00339 0.00000 -0.08542 -0.08520 -1.70601 D40 1.45909 0.00818 0.00000 -0.01666 -0.01656 1.44253 D41 -1.45909 -0.00818 0.00000 0.01666 0.01656 -1.44253 D42 -3.07990 -0.01157 0.00000 -0.06876 -0.06865 3.13464 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.62081 0.00339 0.00000 0.08542 0.08520 1.70601 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.07990 0.01157 0.00000 0.06876 0.06865 -3.13464 D47 -0.09224 -0.00084 0.00000 0.01149 0.01112 -0.08112 D48 1.67185 0.01263 0.00000 0.02239 0.02411 1.69596 D49 -1.41249 0.00292 0.00000 -0.03884 -0.03987 -1.45236 Item Value Threshold Converged? Maximum Force 0.243933 0.000450 NO RMS Force 0.033774 0.000300 NO Maximum Displacement 0.147565 0.001800 NO RMS Displacement 0.044038 0.001200 NO Predicted change in Energy=-4.226441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458572 -0.495182 1.429930 2 1 0 -1.184447 0.220767 1.061743 3 1 0 -0.414322 -0.595560 2.509373 4 6 0 0.247305 -1.351312 0.640541 5 1 0 0.874445 -2.118621 1.085234 6 6 0 0.247305 -1.351312 -0.640541 7 1 0 0.874445 -2.118621 -1.085234 8 6 0 -0.458572 -0.495182 -1.429930 9 1 0 -1.184447 0.220767 -1.061743 10 1 0 -0.414322 -0.595560 -2.509373 11 6 0 0.268629 1.258507 0.770339 12 1 0 -0.351414 1.926164 1.351656 13 1 0 0.923239 0.563381 1.277031 14 6 0 0.268629 1.258507 -0.770339 15 1 0 0.923239 0.563381 -1.277031 16 1 0 -0.351414 1.926164 -1.351656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083993 0.000000 3 H 1.085002 1.831698 0.000000 4 C 1.361748 2.167662 2.121661 0.000000 5 H 2.128686 3.116461 2.451287 1.086195 0.000000 6 C 2.349057 2.723806 3.306186 1.281081 1.990066 7 H 3.276971 3.784347 4.111184 1.990066 2.170467 8 C 2.859861 2.692195 3.940831 2.349057 3.276971 9 H 2.692195 2.123486 3.743308 2.723806 3.784347 10 H 3.940831 3.743308 5.018746 3.306186 4.111184 11 C 2.009802 1.809213 2.632153 2.613132 3.445455 12 H 2.424980 1.919993 2.775493 3.406758 4.234855 13 H 1.747379 2.146177 2.156590 2.127923 2.689293 14 C 2.906102 2.558292 3.828903 2.966848 3.900660 15 H 3.218322 3.166952 4.179601 2.792851 3.574326 16 H 3.689393 3.070312 4.612005 3.881902 4.878673 6 7 8 9 10 6 C 0.000000 7 H 1.086195 0.000000 8 C 1.361748 2.128686 0.000000 9 H 2.167662 3.116461 1.083993 0.000000 10 H 2.121661 2.451287 1.085002 1.831698 0.000000 11 C 2.966848 3.900660 2.906102 2.558292 3.828903 12 H 3.881902 4.878673 3.689393 3.070312 4.612005 13 H 2.792851 3.574326 3.218322 3.166952 4.179601 14 C 2.613132 3.445455 2.009802 1.809213 2.632153 15 H 2.127923 2.689293 1.747379 2.146177 2.156590 16 H 3.406758 4.234855 2.424980 1.919993 2.775493 11 12 13 14 15 11 C 0.000000 12 H 1.080810 0.000000 13 H 1.080949 1.867482 0.000000 14 C 1.540677 2.309346 2.259078 0.000000 15 H 2.259078 3.223649 2.554061 1.080949 0.000000 16 H 2.309346 2.703311 3.223649 1.080810 1.867482 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300437 -0.494415 1.429930 2 1 0 -1.245190 -0.111112 1.061743 3 1 0 -0.221114 -0.570188 2.509373 4 6 0 0.679537 -1.014868 0.640541 5 1 0 1.552757 -1.483433 1.085234 6 6 0 0.679537 -1.014868 -0.640541 7 1 0 1.552757 -1.483433 -1.085234 8 6 0 -0.300437 -0.494415 -1.429930 9 1 0 -1.245190 -0.111112 -1.061743 10 1 0 -0.221114 -0.570188 -2.509373 11 6 0 -0.300437 1.404070 0.770339 12 1 0 -1.128932 1.783303 1.351656 13 1 0 0.570509 1.012704 1.277031 14 6 0 -0.300437 1.404070 -0.770339 15 1 0 0.570509 1.012704 -1.277031 16 1 0 -1.128932 1.783303 -1.351656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4980843 4.2761121 2.5171698 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 145.1490254480 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 -0.004148 Ang= -0.48 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=6.01D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.254866640249 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0118 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.025807685 -0.003466735 0.024204735 2 1 -0.039874556 -0.015107166 -0.003108571 3 1 0.001024599 0.001800698 0.011646551 4 6 -0.002799527 -0.033860534 0.140531415 5 1 0.009915167 -0.009606781 0.018954248 6 6 -0.002799527 -0.033860534 -0.140531415 7 1 0.009915167 -0.009606781 -0.018954248 8 6 -0.025807685 -0.003466735 -0.024204735 9 1 -0.039874556 -0.015107166 0.003108571 10 1 0.001024599 0.001800698 -0.011646551 11 6 0.011749327 0.016869986 -0.135662043 12 1 0.000936028 0.014539024 -0.002624321 13 1 0.044856647 0.028831507 0.006559297 14 6 0.011749327 0.016869986 0.135662043 15 1 0.044856647 0.028831507 -0.006559297 16 1 0.000936028 0.014539024 0.002624321 ------------------------------------------------------------------- Cartesian Forces: Max 0.140531415 RMS 0.044072584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164989683 RMS 0.024506501 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07253 0.00462 0.00910 0.00952 0.01225 Eigenvalues --- 0.01604 0.01674 0.01767 0.01786 0.01921 Eigenvalues --- 0.02248 0.02634 0.02678 0.02989 0.04016 Eigenvalues --- 0.04356 0.04629 0.05380 0.05643 0.06932 Eigenvalues --- 0.06943 0.08034 0.08365 0.09025 0.13432 Eigenvalues --- 0.14024 0.15684 0.16222 0.18341 0.29637 Eigenvalues --- 0.31063 0.35725 0.37712 0.40006 0.40648 Eigenvalues --- 0.40785 0.41414 0.41437 0.41616 0.77645 Eigenvalues --- 0.85136 1.26697 Eigenvectors required to have negative eigenvalues: R16 A34 A27 A29 A22 1 -0.38024 0.22419 0.22419 -0.22248 -0.22248 A18 A3 A20 A7 D39 1 -0.22176 -0.22176 0.21467 0.21467 0.20872 RFO step: Lambda0=3.027079873D-02 Lambda=-1.27393387D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.03792092 RMS(Int)= 0.00123072 Iteration 2 RMS(Cart)= 0.00129042 RMS(Int)= 0.00051998 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00051998 ClnCor: largest displacement from symmetrization is 7.15D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04845 0.01953 0.00000 0.00296 0.00281 2.05126 R2 2.05036 0.01146 0.00000 0.00942 0.00942 2.05978 R3 2.57333 0.03421 0.00000 0.03173 0.03176 2.60509 R4 3.30207 0.04680 0.00000 0.08350 0.08321 3.38528 R5 3.41892 0.03795 0.00000 0.06333 0.06361 3.48253 R6 2.05261 0.02027 0.00000 0.00932 0.00932 2.06193 R7 2.42089 0.16499 0.00000 0.05509 0.05515 2.47604 R8 2.05261 0.02027 0.00000 0.00932 0.00932 2.06193 R9 2.57333 0.03421 0.00000 0.03173 0.03176 2.60509 R10 2.04845 0.01953 0.00000 0.00296 0.00281 2.05126 R11 2.05036 0.01146 0.00000 0.00942 0.00942 2.05978 R12 3.30207 0.04680 0.00000 0.08350 0.08321 3.38528 R13 3.41892 0.03795 0.00000 0.06333 0.06361 3.48253 R14 2.04243 0.00703 0.00000 0.00919 0.00919 2.05162 R15 2.04270 0.02383 0.00000 0.00298 0.00308 2.04578 R16 2.91146 -0.10449 0.00000 -0.09297 -0.09303 2.81843 R17 2.04270 0.02383 0.00000 0.00298 0.00308 2.04578 R18 2.04243 0.00703 0.00000 0.00919 0.00919 2.05162 A1 2.01123 -0.00274 0.00000 -0.00362 -0.00340 2.00783 A2 2.17178 0.00405 0.00000 0.00175 -0.00022 2.17156 A3 1.67066 -0.01013 0.00000 0.06862 0.06844 1.73910 A4 2.09141 -0.00168 0.00000 -0.00633 -0.00653 2.08488 A5 1.68187 0.00458 0.00000 -0.02812 -0.02839 1.65348 A6 1.49094 0.00831 0.00000 0.01489 0.01526 1.50620 A7 1.46634 0.01083 0.00000 -0.06578 -0.06600 1.40033 A8 2.10144 0.00240 0.00000 0.00136 0.00148 2.10292 A9 2.18914 -0.02876 0.00000 -0.03762 -0.03837 2.15078 A10 1.99260 0.02641 0.00000 0.03639 0.03651 2.02910 A11 1.99260 0.02641 0.00000 0.03639 0.03651 2.02910 A12 2.18914 -0.02876 0.00000 -0.03762 -0.03837 2.15078 A13 2.10144 0.00240 0.00000 0.00136 0.00148 2.10292 A14 2.17178 0.00405 0.00000 0.00175 -0.00022 2.17156 A15 2.09141 -0.00168 0.00000 -0.00633 -0.00653 2.08488 A16 1.49094 0.00831 0.00000 0.01489 0.01526 1.50620 A17 2.01123 -0.00274 0.00000 -0.00362 -0.00340 2.00783 A18 1.67066 -0.01013 0.00000 0.06862 0.06844 1.73910 A19 1.68187 0.00458 0.00000 -0.02812 -0.02839 1.65348 A20 1.46634 0.01083 0.00000 -0.06578 -0.06600 1.40033 A21 1.37652 0.00139 0.00000 0.00197 0.00152 1.37804 A22 1.61283 -0.00613 0.00000 0.07642 0.07621 1.68905 A23 1.73257 0.01077 0.00000 -0.01515 -0.01535 1.71721 A24 2.08581 -0.00380 0.00000 0.01357 0.01243 2.09824 A25 2.13868 -0.02058 0.00000 -0.03229 -0.03254 2.10614 A26 2.05867 0.02431 0.00000 0.01828 0.01725 2.07591 A27 1.52247 0.00525 0.00000 -0.07767 -0.07715 1.44532 A28 1.73257 0.01077 0.00000 -0.01515 -0.01535 1.71721 A29 1.61283 -0.00613 0.00000 0.07642 0.07621 1.68905 A30 1.37652 0.00139 0.00000 0.00197 0.00152 1.37804 A31 2.05867 0.02431 0.00000 0.01828 0.01725 2.07591 A32 2.13868 -0.02058 0.00000 -0.03229 -0.03254 2.10614 A33 2.08581 -0.00380 0.00000 0.01357 0.01243 2.09824 A34 1.52247 0.00525 0.00000 -0.07767 -0.07715 1.44532 D1 1.82359 0.00020 0.00000 -0.00442 -0.00458 1.81901 D2 -1.46071 -0.00291 0.00000 -0.07136 -0.07164 -1.53235 D3 0.08157 0.00059 0.00000 -0.00626 -0.00606 0.07551 D4 -3.01979 0.00148 0.00000 0.05893 0.05896 -2.96083 D5 0.11727 0.01350 0.00000 0.09502 0.09451 0.21178 D6 -0.02704 -0.00183 0.00000 -0.01064 -0.01059 -0.03763 D7 3.11002 0.01020 0.00000 0.02544 0.02496 3.13498 D8 1.62615 0.00824 0.00000 -0.03440 -0.03443 1.59171 D9 -1.51998 0.02026 0.00000 0.00169 0.00111 -1.51886 D10 -0.13622 -0.00104 0.00000 0.00859 0.00830 -0.12791 D11 -2.16517 0.00275 0.00000 0.00504 0.00544 -2.15974 D12 2.03148 0.00388 0.00000 0.00937 0.01012 2.04160 D13 -2.21922 0.00133 0.00000 0.00920 0.00836 -2.21086 D14 -0.13156 -0.00139 0.00000 0.00746 0.00730 -0.12426 D15 1.94244 0.02367 0.00000 0.04007 0.03941 1.98185 D16 -3.13731 -0.01132 0.00000 -0.03404 -0.03409 3.11179 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13731 0.01132 0.00000 0.03404 0.03409 -3.11179 D20 -0.11727 -0.01350 0.00000 -0.09502 -0.09451 -0.21178 D21 -3.11002 -0.01020 0.00000 -0.02544 -0.02496 -3.13498 D22 1.51998 -0.02026 0.00000 -0.00169 -0.00111 1.51886 D23 3.01979 -0.00148 0.00000 -0.05893 -0.05896 2.96083 D24 0.02704 0.00183 0.00000 0.01064 0.01059 0.03763 D25 -1.62615 -0.00824 0.00000 0.03440 0.03443 -1.59171 D26 1.46071 0.00291 0.00000 0.07136 0.07164 1.53235 D27 -1.82359 -0.00020 0.00000 0.00442 0.00458 -1.81901 D28 -0.08157 -0.00059 0.00000 0.00626 0.00606 -0.07551 D29 -2.03148 -0.00388 0.00000 -0.00937 -0.01012 -2.04160 D30 0.13622 0.00104 0.00000 -0.00859 -0.00830 0.12791 D31 2.16517 -0.00275 0.00000 -0.00504 -0.00544 2.15974 D32 -1.94244 -0.02367 0.00000 -0.04007 -0.03941 -1.98185 D33 0.13156 0.00139 0.00000 -0.00746 -0.00730 0.12426 D34 2.21922 -0.00133 0.00000 -0.00920 -0.00836 2.21086 D35 0.08112 0.00055 0.00000 -0.00678 -0.00645 0.07466 D36 1.45236 -0.00107 0.00000 0.03799 0.03843 1.49079 D37 -1.69596 -0.01212 0.00000 -0.03439 -0.03593 -1.73189 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.70601 -0.00468 0.00000 -0.08426 -0.08436 -1.79037 D40 1.44253 0.00666 0.00000 -0.00974 -0.00984 1.43269 D41 -1.44253 -0.00666 0.00000 0.00974 0.00984 -1.43269 D42 3.13464 -0.01133 0.00000 -0.07452 -0.07452 3.06012 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.70601 0.00468 0.00000 0.08426 0.08436 1.79037 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.13464 0.01133 0.00000 0.07452 0.07452 -3.06012 D47 -0.08112 -0.00055 0.00000 0.00678 0.00645 -0.07466 D48 1.69596 0.01212 0.00000 0.03439 0.03593 1.73189 D49 -1.45236 0.00107 0.00000 -0.03799 -0.03843 -1.49079 Item Value Threshold Converged? Maximum Force 0.164990 0.000450 NO RMS Force 0.024507 0.000300 NO Maximum Displacement 0.114722 0.001800 NO RMS Displacement 0.038300 0.001200 NO Predicted change in Energy=-4.013361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461576 -0.474520 1.410591 2 1 0 -1.222680 0.190437 1.014589 3 1 0 -0.422212 -0.534852 2.498197 4 6 0 0.250328 -1.381653 0.655132 5 1 0 0.877110 -2.133089 1.137881 6 6 0 0.250328 -1.381653 -0.655132 7 1 0 0.877110 -2.133089 -1.137881 8 6 0 -0.461576 -0.474520 -1.410591 9 1 0 -1.222680 0.190437 -1.014589 10 1 0 -0.422212 -0.534852 -2.498197 11 6 0 0.273396 1.232384 0.745724 12 1 0 -0.360673 1.917877 1.299565 13 1 0 0.971168 0.591560 1.269596 14 6 0 0.273396 1.232384 -0.745724 15 1 0 0.971168 0.591560 -1.269596 16 1 0 -0.360673 1.917877 -1.299565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085478 0.000000 3 H 1.089989 1.835180 0.000000 4 C 1.378556 2.184131 2.136884 0.000000 5 H 2.148791 3.134181 2.468412 1.091127 0.000000 6 C 2.365779 2.725654 3.333597 1.310264 2.042647 7 H 3.322295 3.800134 4.178955 2.042647 2.275762 8 C 2.821182 2.627346 3.909452 2.365779 3.322295 9 H 2.627346 2.029178 3.675114 2.725654 3.800134 10 H 3.909452 3.675114 4.996395 3.333597 4.178955 11 C 1.973766 1.842874 2.584213 2.615708 3.441607 12 H 2.397096 1.951491 2.730638 3.416945 4.238935 13 H 1.791413 2.244748 2.172504 2.188777 2.729451 14 C 2.846647 2.534284 3.758992 2.965825 3.903696 15 H 3.220666 3.192393 4.172120 2.849168 3.637101 16 H 3.616447 3.013704 4.521357 3.883434 4.887082 6 7 8 9 10 6 C 0.000000 7 H 1.091127 0.000000 8 C 1.378556 2.148791 0.000000 9 H 2.184131 3.134181 1.085478 0.000000 10 H 2.136884 2.468412 1.089989 1.835180 0.000000 11 C 2.965825 3.903696 2.846647 2.534284 3.758992 12 H 3.883434 4.887082 3.616447 3.013704 4.521357 13 H 2.849168 3.637101 3.220666 3.192393 4.172120 14 C 2.615708 3.441607 1.973766 1.842874 2.584213 15 H 2.188777 2.729451 1.791413 2.244748 2.172504 16 H 3.416945 4.238935 2.397096 1.951491 2.730638 11 12 13 14 15 11 C 0.000000 12 H 1.085672 0.000000 13 H 1.082581 1.879844 0.000000 14 C 1.491448 2.248367 2.226894 0.000000 15 H 2.226894 3.183317 2.539193 1.082581 0.000000 16 H 2.248367 2.599130 3.183317 1.085672 1.879844 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468168 -0.317324 1.410591 2 1 0 -1.235110 0.340891 1.014589 3 1 0 -0.428273 -0.377307 2.498197 4 6 0 0.251713 -1.218140 0.655132 5 1 0 0.885102 -1.964015 1.137881 6 6 0 0.251713 -1.218140 -0.655132 7 1 0 0.885102 -1.964015 -1.137881 8 6 0 -0.468168 -0.317324 -1.410591 9 1 0 -1.235110 0.340891 -1.014589 10 1 0 -0.428273 -0.377307 -2.498197 11 6 0 0.251713 1.395998 0.745724 12 1 0 -0.388380 2.075870 1.299565 13 1 0 0.955113 0.761357 1.269596 14 6 0 0.251713 1.395998 -0.745724 15 1 0 0.955113 0.761357 -1.269596 16 1 0 -0.388380 2.075870 -1.299565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618975 4.2689881 2.5493357 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 145.1743756486 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981226 0.000000 0.000000 0.192864 Ang= 22.24 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=3.61D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.214520576866 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.016127789 0.000837433 0.014627090 2 1 -0.038035770 -0.017826087 -0.001719050 3 1 0.001079359 0.001862874 0.007618167 4 6 -0.005131856 -0.025425143 0.089169662 5 1 0.005704559 -0.005263600 0.012872238 6 6 -0.005131856 -0.025425143 -0.089169662 7 1 0.005704559 -0.005263600 -0.012872238 8 6 -0.016127789 0.000837433 -0.014627090 9 1 -0.038035770 -0.017826087 0.001719050 10 1 0.001079359 0.001862874 -0.007618167 11 6 0.008061069 0.004920413 -0.092633415 12 1 0.002804812 0.012011616 -0.000357681 13 1 0.041645616 0.028882494 0.006415941 14 6 0.008061069 0.004920413 0.092633415 15 1 0.041645616 0.028882494 -0.006415941 16 1 0.002804812 0.012011616 0.000357681 ------------------------------------------------------------------- Cartesian Forces: Max 0.092633415 RMS 0.030677730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105894475 RMS 0.016649068 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.09552 0.00461 0.00907 0.00950 0.01218 Eigenvalues --- 0.01550 0.01672 0.01760 0.01772 0.01916 Eigenvalues --- 0.02245 0.02628 0.02670 0.02972 0.04027 Eigenvalues --- 0.04317 0.04604 0.05333 0.05820 0.06873 Eigenvalues --- 0.06886 0.07993 0.08424 0.08930 0.13412 Eigenvalues --- 0.13953 0.16172 0.17339 0.18866 0.29311 Eigenvalues --- 0.30807 0.35671 0.37684 0.39997 0.40615 Eigenvalues --- 0.40771 0.41397 0.41427 0.41597 0.77442 Eigenvalues --- 0.84895 1.25823 Eigenvectors required to have negative eigenvalues: R16 A34 A27 A29 A22 1 -0.40139 0.22466 0.22466 -0.22384 -0.22384 A18 A3 A20 A7 D44 1 -0.22127 -0.22127 0.21589 0.21589 -0.21117 RFO step: Lambda0=6.345581584D-03 Lambda=-8.19986401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.02971457 RMS(Int)= 0.00069594 Iteration 2 RMS(Cart)= 0.00062668 RMS(Int)= 0.00027612 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00027612 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05126 0.01293 0.00000 0.00375 0.00367 2.05493 R2 2.05978 0.00754 0.00000 0.00701 0.00701 2.06679 R3 2.60509 0.02260 0.00000 0.01467 0.01463 2.61973 R4 3.38528 0.03862 0.00000 0.12550 0.12530 3.51058 R5 3.48253 0.03215 0.00000 0.11152 0.11173 3.59425 R6 2.06193 0.01260 0.00000 0.00826 0.00826 2.07019 R7 2.47604 0.10589 0.00000 0.04910 0.04903 2.52507 R8 2.06193 0.01260 0.00000 0.00826 0.00826 2.07019 R9 2.60509 0.02260 0.00000 0.01467 0.01463 2.61973 R10 2.05126 0.01293 0.00000 0.00375 0.00367 2.05493 R11 2.05978 0.00754 0.00000 0.00701 0.00701 2.06679 R12 3.38528 0.03862 0.00000 0.12550 0.12530 3.51058 R13 3.48253 0.03215 0.00000 0.11152 0.11173 3.59425 R14 2.05162 0.00576 0.00000 0.00954 0.00954 2.06116 R15 2.04578 0.01580 0.00000 0.00558 0.00568 2.05147 R16 2.81843 -0.06990 0.00000 -0.10772 -0.10765 2.71078 R17 2.04578 0.01580 0.00000 0.00558 0.00568 2.05147 R18 2.05162 0.00576 0.00000 0.00954 0.00954 2.06116 A1 2.00783 -0.00180 0.00000 -0.00120 -0.00123 2.00659 A2 2.17156 0.00132 0.00000 -0.00869 -0.00948 2.16208 A3 1.73910 -0.00482 0.00000 0.04086 0.04085 1.77995 A4 2.08488 -0.00040 0.00000 0.00153 0.00142 2.08630 A5 1.65348 0.00197 0.00000 -0.01334 -0.01355 1.63993 A6 1.50620 0.00702 0.00000 0.01116 0.01163 1.51783 A7 1.40033 0.00519 0.00000 -0.03968 -0.03980 1.36053 A8 2.10292 0.00061 0.00000 -0.00633 -0.00622 2.09670 A9 2.15078 -0.01801 0.00000 -0.01575 -0.01628 2.13449 A10 2.02910 0.01717 0.00000 0.02140 0.02151 2.05061 A11 2.02910 0.01717 0.00000 0.02140 0.02151 2.05061 A12 2.15078 -0.01801 0.00000 -0.01575 -0.01628 2.13449 A13 2.10292 0.00061 0.00000 -0.00633 -0.00622 2.09670 A14 2.17156 0.00132 0.00000 -0.00869 -0.00948 2.16208 A15 2.08488 -0.00040 0.00000 0.00153 0.00142 2.08630 A16 1.50620 0.00702 0.00000 0.01116 0.01163 1.51783 A17 2.00783 -0.00180 0.00000 -0.00120 -0.00123 2.00659 A18 1.73910 -0.00482 0.00000 0.04086 0.04085 1.77995 A19 1.65348 0.00197 0.00000 -0.01334 -0.01355 1.63993 A20 1.40033 0.00519 0.00000 -0.03968 -0.03980 1.36053 A21 1.37804 0.00139 0.00000 0.00178 0.00190 1.37994 A22 1.68905 -0.00194 0.00000 0.04644 0.04628 1.73533 A23 1.71721 0.00697 0.00000 0.00278 0.00263 1.71984 A24 2.09824 -0.00327 0.00000 -0.00538 -0.00593 2.09231 A25 2.10614 -0.01272 0.00000 -0.01200 -0.01227 2.09387 A26 2.07591 0.01522 0.00000 0.01294 0.01204 2.08796 A27 1.44532 0.00142 0.00000 -0.04746 -0.04718 1.39814 A28 1.71721 0.00697 0.00000 0.00278 0.00263 1.71984 A29 1.68905 -0.00194 0.00000 0.04644 0.04628 1.73533 A30 1.37804 0.00139 0.00000 0.00178 0.00190 1.37994 A31 2.07591 0.01522 0.00000 0.01294 0.01204 2.08796 A32 2.10614 -0.01272 0.00000 -0.01200 -0.01227 2.09387 A33 2.09824 -0.00327 0.00000 -0.00538 -0.00593 2.09231 A34 1.44532 0.00142 0.00000 -0.04746 -0.04718 1.39814 D1 1.81901 -0.00021 0.00000 0.00366 0.00359 1.82259 D2 -1.53235 -0.00510 0.00000 -0.04179 -0.04171 -1.57407 D3 0.07551 0.00044 0.00000 -0.00152 -0.00139 0.07413 D4 -2.96083 0.00358 0.00000 0.04320 0.04317 -2.91766 D5 0.21178 0.01233 0.00000 0.07038 0.07003 0.28181 D6 -0.03763 -0.00165 0.00000 -0.00449 -0.00446 -0.04209 D7 3.13498 0.00710 0.00000 0.02268 0.02241 -3.12580 D8 1.59171 0.00457 0.00000 -0.01360 -0.01352 1.57819 D9 -1.51886 0.01332 0.00000 0.01357 0.01335 -1.50551 D10 -0.12791 -0.00104 0.00000 -0.00108 -0.00126 -0.12917 D11 -2.15974 0.00122 0.00000 -0.00400 -0.00394 -2.16367 D12 2.04160 0.00126 0.00000 -0.00656 -0.00632 2.03528 D13 -2.21086 0.00173 0.00000 0.01112 0.01082 -2.20004 D14 -0.12426 -0.00126 0.00000 -0.00161 -0.00174 -0.12600 D15 1.98185 0.01561 0.00000 0.02365 0.02360 2.00544 D16 3.11179 -0.00865 0.00000 -0.02654 -0.02663 3.08516 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.11179 0.00865 0.00000 0.02654 0.02663 -3.08516 D20 -0.21178 -0.01233 0.00000 -0.07038 -0.07003 -0.28181 D21 -3.13498 -0.00710 0.00000 -0.02268 -0.02241 3.12580 D22 1.51886 -0.01332 0.00000 -0.01357 -0.01335 1.50551 D23 2.96083 -0.00358 0.00000 -0.04320 -0.04317 2.91766 D24 0.03763 0.00165 0.00000 0.00449 0.00446 0.04209 D25 -1.59171 -0.00457 0.00000 0.01360 0.01352 -1.57819 D26 1.53235 0.00510 0.00000 0.04179 0.04171 1.57407 D27 -1.81901 0.00021 0.00000 -0.00366 -0.00359 -1.82259 D28 -0.07551 -0.00044 0.00000 0.00152 0.00139 -0.07413 D29 -2.04160 -0.00126 0.00000 0.00656 0.00632 -2.03528 D30 0.12791 0.00104 0.00000 0.00108 0.00126 0.12917 D31 2.15974 -0.00122 0.00000 0.00400 0.00394 2.16367 D32 -1.98185 -0.01561 0.00000 -0.02365 -0.02360 -2.00544 D33 0.12426 0.00126 0.00000 0.00161 0.00174 0.12600 D34 2.21086 -0.00173 0.00000 -0.01112 -0.01082 2.20004 D35 0.07466 0.00043 0.00000 -0.00173 -0.00157 0.07309 D36 1.49079 0.00084 0.00000 0.02668 0.02637 1.51717 D37 -1.73189 -0.01045 0.00000 -0.03603 -0.03673 -1.76862 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.79037 -0.00608 0.00000 -0.05980 -0.06001 -1.85038 D40 1.43269 0.00480 0.00000 0.00288 0.00285 1.43554 D41 -1.43269 -0.00480 0.00000 -0.00288 -0.00285 -1.43554 D42 3.06012 -0.01088 0.00000 -0.06268 -0.06286 2.99727 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.79037 0.00608 0.00000 0.05980 0.06001 1.85038 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -3.06012 0.01088 0.00000 0.06268 0.06286 -2.99727 D47 -0.07466 -0.00043 0.00000 0.00173 0.00157 -0.07309 D48 1.73189 0.01045 0.00000 0.03603 0.03673 1.76862 D49 -1.49079 -0.00084 0.00000 -0.02668 -0.02637 -1.51717 Item Value Threshold Converged? Maximum Force 0.105894 0.000450 NO RMS Force 0.016649 0.000300 NO Maximum Displacement 0.084105 0.001800 NO RMS Displacement 0.029844 0.001200 NO Predicted change in Energy=-3.364359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468032 -0.473086 1.408824 2 1 0 -1.259054 0.150907 0.999677 3 1 0 -0.424183 -0.505842 2.501151 4 6 0 0.242112 -1.405212 0.668105 5 1 0 0.873699 -2.143776 1.173804 6 6 0 0.242112 -1.405212 -0.668105 7 1 0 0.873699 -2.143776 -1.173804 8 6 0 -0.468032 -0.473086 -1.408824 9 1 0 -1.259054 0.150907 -0.999677 10 1 0 -0.424183 -0.505842 -2.501151 11 6 0 0.282693 1.228329 0.717241 12 1 0 -0.358048 1.922770 1.262101 13 1 0 1.015674 0.634054 1.253971 14 6 0 0.282693 1.228329 -0.717241 15 1 0 1.015674 0.634054 -1.253971 16 1 0 -0.358048 1.922770 -1.262101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087421 0.000000 3 H 1.093698 1.839226 0.000000 4 C 1.386300 2.187451 2.147760 0.000000 5 H 2.155616 3.137598 2.475717 1.095496 0.000000 6 C 2.384700 2.730659 3.361101 1.336210 2.082548 7 H 3.355803 3.812902 4.227602 2.082548 2.347608 8 C 2.817648 2.610739 3.910358 2.384700 3.355803 9 H 2.610739 1.999354 3.658432 2.730659 3.812902 10 H 3.910358 3.658432 5.002303 3.361101 4.227602 11 C 1.984109 1.901997 2.586379 2.634312 3.453814 12 H 2.402863 2.005038 2.727228 3.433436 4.249917 13 H 1.857719 2.339334 2.219912 2.258371 2.782610 14 C 2.824634 2.546690 3.723584 2.975965 3.911065 15 H 3.243088 3.238325 4.180131 2.907125 3.691962 16 H 3.589716 3.011138 4.479353 3.893758 4.897717 6 7 8 9 10 6 C 0.000000 7 H 1.095496 0.000000 8 C 1.386300 2.155616 0.000000 9 H 2.187451 3.137598 1.087421 0.000000 10 H 2.147760 2.475717 1.093698 1.839226 0.000000 11 C 2.975965 3.911065 2.824634 2.546690 3.723584 12 H 3.893758 4.897717 3.589716 3.011138 4.479353 13 H 2.907125 3.691962 3.243088 3.238325 4.180131 14 C 2.634312 3.453814 1.984109 1.901997 2.586379 15 H 2.258371 2.782610 1.857719 2.339334 2.219912 16 H 3.433436 4.249917 2.402863 2.005038 2.727228 11 12 13 14 15 11 C 0.000000 12 H 1.090720 0.000000 13 H 1.085589 1.883605 0.000000 14 C 1.434483 2.193307 2.185430 0.000000 15 H 2.185430 3.143012 2.507943 1.085589 0.000000 16 H 2.193307 2.524203 3.143012 1.090720 1.883605 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471465 -0.313357 1.408824 2 1 0 -1.272008 0.298374 0.999677 3 1 0 -0.427117 -0.345434 2.501151 4 6 0 0.252956 -1.234430 0.668105 5 1 0 0.895847 -1.963176 1.173804 6 6 0 0.252956 -1.234430 -0.668105 7 1 0 0.895847 -1.963176 -1.173804 8 6 0 -0.471465 -0.313357 -1.408824 9 1 0 -1.272008 0.298374 -0.999677 10 1 0 -0.427117 -0.345434 -2.501151 11 6 0 0.252956 1.399423 0.717241 12 1 0 -0.398409 2.083909 1.262101 13 1 0 0.995006 0.816512 1.253971 14 6 0 0.252956 1.399423 -0.717241 15 1 0 0.995006 0.816512 -1.253971 16 1 0 -0.398409 2.083909 -1.262101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5761120 4.2064709 2.5440015 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 144.8458480282 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001046 Ang= -0.12 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=2.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.180863089655 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0084 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010507198 -0.007009772 0.007485038 2 1 -0.031857870 -0.016305443 -0.000165790 3 1 0.001573255 0.001952599 0.004287535 4 6 -0.007793056 -0.014959459 0.060672503 5 1 0.003085373 -0.002526485 0.007883737 6 6 -0.007793056 -0.014959459 -0.060672503 7 1 0.003085373 -0.002526485 -0.007883737 8 6 -0.010507198 -0.007009772 -0.007485038 9 1 -0.031857870 -0.016305443 0.000165790 10 1 0.001573255 0.001952599 -0.004287535 11 6 0.008254016 0.004932286 -0.050657271 12 1 0.003082342 0.008418310 0.001363172 13 1 0.034163137 0.025497964 0.006083899 14 6 0.008254016 0.004932286 0.050657271 15 1 0.034163137 0.025497964 -0.006083899 16 1 0.003082342 0.008418310 -0.001363172 ------------------------------------------------------------------- Cartesian Forces: Max 0.060672503 RMS 0.020574966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069866655 RMS 0.010973015 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.09916 0.00460 0.00905 0.00948 0.01213 Eigenvalues --- 0.01362 0.01672 0.01707 0.01754 0.01911 Eigenvalues --- 0.02097 0.02643 0.02663 0.02957 0.03440 Eigenvalues --- 0.04279 0.04535 0.05289 0.06058 0.06807 Eigenvalues --- 0.06835 0.07736 0.07957 0.08841 0.12599 Eigenvalues --- 0.13878 0.16122 0.17856 0.21738 0.29043 Eigenvalues --- 0.30623 0.35618 0.37613 0.39989 0.40560 Eigenvalues --- 0.40752 0.41380 0.41419 0.41615 0.77408 Eigenvalues --- 0.84711 1.24951 Eigenvectors required to have negative eigenvalues: R16 A29 A22 A34 A27 1 0.43626 0.22171 0.22171 -0.22088 -0.22088 A3 A18 A20 A7 D44 1 0.21498 0.21498 -0.21142 -0.21142 0.20658 RFO step: Lambda0=6.726078741D-04 Lambda=-5.72032888D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.02606591 RMS(Int)= 0.00032282 Iteration 2 RMS(Cart)= 0.00034383 RMS(Int)= 0.00008290 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008290 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05493 0.00927 0.00000 0.00558 0.00555 2.06047 R2 2.06679 0.00429 0.00000 0.00332 0.00332 2.07011 R3 2.61973 0.01005 0.00000 -0.00851 -0.00846 2.61127 R4 3.51058 0.03286 0.00000 0.14925 0.14921 3.65979 R5 3.59425 0.02754 0.00000 0.13838 0.13840 3.73265 R6 2.07019 0.00712 0.00000 0.00580 0.00580 2.07599 R7 2.52507 0.06987 0.00000 0.04013 0.04023 2.56530 R8 2.07019 0.00712 0.00000 0.00580 0.00580 2.07599 R9 2.61973 0.01005 0.00000 -0.00851 -0.00846 2.61127 R10 2.05493 0.00927 0.00000 0.00558 0.00555 2.06047 R11 2.06679 0.00429 0.00000 0.00332 0.00332 2.07011 R12 3.51058 0.03286 0.00000 0.14925 0.14921 3.65979 R13 3.59425 0.02754 0.00000 0.13838 0.13840 3.73265 R14 2.06116 0.00423 0.00000 0.00527 0.00527 2.06643 R15 2.05147 0.01114 0.00000 0.00518 0.00518 2.05664 R16 2.71078 -0.03291 0.00000 -0.04494 -0.04503 2.66574 R17 2.05147 0.01114 0.00000 0.00518 0.00518 2.05664 R18 2.06116 0.00423 0.00000 0.00527 0.00527 2.06643 A1 2.00659 -0.00080 0.00000 0.00262 0.00265 2.00924 A2 2.16208 -0.00046 0.00000 -0.01287 -0.01303 2.14905 A3 1.77995 -0.00322 0.00000 0.00909 0.00916 1.78911 A4 2.08630 0.00031 0.00000 0.00733 0.00739 2.09368 A5 1.63993 0.00014 0.00000 -0.00981 -0.00988 1.63005 A6 1.51783 0.00664 0.00000 0.01180 0.01194 1.52977 A7 1.36053 0.00331 0.00000 -0.00989 -0.00997 1.35056 A8 2.09670 -0.00064 0.00000 -0.00930 -0.00933 2.08737 A9 2.13449 -0.00946 0.00000 0.00561 0.00553 2.14003 A10 2.05061 0.00979 0.00000 0.00283 0.00280 2.05341 A11 2.05061 0.00979 0.00000 0.00283 0.00280 2.05341 A12 2.13449 -0.00946 0.00000 0.00561 0.00553 2.14003 A13 2.09670 -0.00064 0.00000 -0.00930 -0.00933 2.08737 A14 2.16208 -0.00046 0.00000 -0.01287 -0.01303 2.14905 A15 2.08630 0.00031 0.00000 0.00733 0.00739 2.09368 A16 1.51783 0.00664 0.00000 0.01180 0.01194 1.52977 A17 2.00659 -0.00080 0.00000 0.00262 0.00265 2.00924 A18 1.77995 -0.00322 0.00000 0.00909 0.00916 1.78911 A19 1.63993 0.00014 0.00000 -0.00981 -0.00988 1.63005 A20 1.36053 0.00331 0.00000 -0.00989 -0.00997 1.35056 A21 1.37994 0.00146 0.00000 0.00187 0.00195 1.38189 A22 1.73533 -0.00071 0.00000 0.01509 0.01513 1.75046 A23 1.71984 0.00383 0.00000 0.00795 0.00775 1.72759 A24 2.09231 -0.00313 0.00000 -0.01332 -0.01338 2.07893 A25 2.09387 -0.00621 0.00000 0.00523 0.00522 2.09909 A26 2.08796 0.00841 0.00000 0.00426 0.00395 2.09190 A27 1.39814 0.00046 0.00000 -0.01480 -0.01484 1.38330 A28 1.71984 0.00383 0.00000 0.00795 0.00775 1.72759 A29 1.73533 -0.00071 0.00000 0.01509 0.01513 1.75046 A30 1.37994 0.00146 0.00000 0.00187 0.00195 1.38189 A31 2.08796 0.00841 0.00000 0.00426 0.00395 2.09190 A32 2.09387 -0.00621 0.00000 0.00523 0.00522 2.09909 A33 2.09231 -0.00313 0.00000 -0.01332 -0.01338 2.07893 A34 1.39814 0.00046 0.00000 -0.01480 -0.01484 1.38330 D1 1.82259 -0.00126 0.00000 -0.00512 -0.00514 1.81745 D2 -1.57407 -0.00539 0.00000 -0.01676 -0.01670 -1.59077 D3 0.07413 0.00046 0.00000 0.00066 0.00067 0.07480 D4 -2.91766 0.00323 0.00000 0.01653 0.01651 -2.90115 D5 0.28181 0.00910 0.00000 0.03453 0.03443 0.31624 D6 -0.04209 -0.00124 0.00000 0.00358 0.00357 -0.03852 D7 -3.12580 0.00464 0.00000 0.02157 0.02149 -3.10431 D8 1.57819 0.00267 0.00000 -0.00122 -0.00116 1.57704 D9 -1.50551 0.00855 0.00000 0.01678 0.01676 -1.48875 D10 -0.12917 -0.00118 0.00000 -0.00589 -0.00595 -0.13512 D11 -2.16367 0.00020 0.00000 -0.00761 -0.00765 -2.17132 D12 2.03528 -0.00044 0.00000 -0.01576 -0.01578 2.01950 D13 -2.20004 0.00164 0.00000 0.00913 0.00905 -2.19099 D14 -0.12600 -0.00135 0.00000 -0.00627 -0.00633 -0.13233 D15 2.00544 0.00841 0.00000 0.00477 0.00463 2.01007 D16 3.08516 -0.00604 0.00000 -0.01793 -0.01797 3.06718 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.08516 0.00604 0.00000 0.01793 0.01797 -3.06718 D20 -0.28181 -0.00910 0.00000 -0.03453 -0.03443 -0.31624 D21 3.12580 -0.00464 0.00000 -0.02157 -0.02149 3.10431 D22 1.50551 -0.00855 0.00000 -0.01678 -0.01676 1.48875 D23 2.91766 -0.00323 0.00000 -0.01653 -0.01651 2.90115 D24 0.04209 0.00124 0.00000 -0.00358 -0.00357 0.03852 D25 -1.57819 -0.00267 0.00000 0.00122 0.00116 -1.57704 D26 1.57407 0.00539 0.00000 0.01676 0.01670 1.59077 D27 -1.82259 0.00126 0.00000 0.00512 0.00514 -1.81745 D28 -0.07413 -0.00046 0.00000 -0.00066 -0.00067 -0.07480 D29 -2.03528 0.00044 0.00000 0.01576 0.01578 -2.01950 D30 0.12917 0.00118 0.00000 0.00589 0.00595 0.13512 D31 2.16367 -0.00020 0.00000 0.00761 0.00765 2.17132 D32 -2.00544 -0.00841 0.00000 -0.00477 -0.00463 -2.01007 D33 0.12600 0.00135 0.00000 0.00627 0.00633 0.13233 D34 2.20004 -0.00164 0.00000 -0.00913 -0.00905 2.19099 D35 0.07309 0.00047 0.00000 0.00074 0.00076 0.07385 D36 1.51717 0.00147 0.00000 0.01007 0.00990 1.52707 D37 -1.76862 -0.00643 0.00000 -0.01978 -0.01969 -1.78831 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.85038 -0.00427 0.00000 -0.02443 -0.02444 -1.87482 D40 1.43554 0.00339 0.00000 0.00701 0.00705 1.44259 D41 -1.43554 -0.00339 0.00000 -0.00701 -0.00705 -1.44259 D42 2.99727 -0.00765 0.00000 -0.03143 -0.03149 2.96578 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.85038 0.00427 0.00000 0.02443 0.02444 1.87482 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.99727 0.00765 0.00000 0.03143 0.03149 -2.96578 D47 -0.07309 -0.00047 0.00000 -0.00074 -0.00076 -0.07385 D48 1.76862 0.00643 0.00000 0.01978 0.01969 1.78831 D49 -1.51717 -0.00147 0.00000 -0.01007 -0.00990 -1.52707 Item Value Threshold Converged? Maximum Force 0.069867 0.000450 NO RMS Force 0.010973 0.000300 NO Maximum Displacement 0.093924 0.001800 NO RMS Displacement 0.026182 0.001200 NO Predicted change in Energy=-2.222621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477233 -0.492037 1.423531 2 1 0 -1.287739 0.111330 1.013771 3 1 0 -0.418645 -0.510979 2.517255 4 6 0 0.223447 -1.421440 0.678750 5 1 0 0.865385 -2.152757 1.188591 6 6 0 0.223447 -1.421440 -0.678750 7 1 0 0.865385 -2.152757 -1.188591 8 6 0 -0.477233 -0.492037 -1.423531 9 1 0 -1.287739 0.111330 -1.013771 10 1 0 -0.418645 -0.510979 -2.517255 11 6 0 0.296443 1.250093 0.705326 12 1 0 -0.348329 1.940178 1.256517 13 1 0 1.051532 0.683756 1.247139 14 6 0 0.296443 1.250093 -0.705326 15 1 0 1.051532 0.683756 -1.247139 16 1 0 -0.348329 1.940178 -1.256517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090355 0.000000 3 H 1.095455 1.844737 0.000000 4 C 1.381825 2.178372 2.149725 0.000000 5 H 2.148444 3.129312 2.471743 1.098566 0.000000 6 C 2.402984 2.738192 3.384622 1.357501 2.105676 7 H 3.373988 3.822621 4.251759 2.105676 2.377181 8 C 2.847063 2.638449 3.941267 2.402984 3.373988 9 H 2.638449 2.027542 3.689273 2.738192 3.822621 10 H 3.941267 3.689273 5.034509 3.384622 4.251759 11 C 2.037010 1.975235 2.625988 2.672662 3.483767 12 H 2.441348 2.070291 2.757277 3.458500 4.269642 13 H 1.936679 2.419570 2.280790 2.332518 2.843218 14 C 2.857556 2.600328 3.741357 3.009665 3.935735 15 H 3.294251 3.303267 4.214198 2.970963 3.743426 16 H 3.621457 3.062905 4.500497 3.920799 4.919734 6 7 8 9 10 6 C 0.000000 7 H 1.098566 0.000000 8 C 1.381825 2.148444 0.000000 9 H 2.178372 3.129312 1.090355 0.000000 10 H 2.149725 2.471743 1.095455 1.844737 0.000000 11 C 3.009665 3.935735 2.857556 2.600328 3.741357 12 H 3.920799 4.919734 3.621457 3.062905 4.500497 13 H 2.970963 3.743426 3.294251 3.303267 4.214198 14 C 2.672662 3.483767 2.037010 1.975235 2.625988 15 H 2.332518 2.843218 1.936679 2.419570 2.280790 16 H 3.458500 4.269642 2.441348 2.070291 2.757277 11 12 13 14 15 11 C 0.000000 12 H 1.093508 0.000000 13 H 1.088328 1.881035 0.000000 14 C 1.410651 2.177332 2.168643 0.000000 15 H 2.168643 3.131533 2.494278 1.088328 0.000000 16 H 2.177332 2.513034 3.131533 1.093508 1.881035 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473393 -0.335145 1.423531 2 1 0 -1.300076 0.245859 1.013771 3 1 0 -0.414309 -0.352480 2.517255 4 6 0 0.252411 -1.245063 0.678750 5 1 0 0.914085 -1.958575 1.188591 6 6 0 0.252411 -1.245063 -0.678750 7 1 0 0.914085 -1.958575 -1.188591 8 6 0 -0.473393 -0.335145 -1.423531 9 1 0 -1.300076 0.245859 -1.013771 10 1 0 -0.414309 -0.352480 -2.517255 11 6 0 0.252411 1.427467 0.705326 12 1 0 -0.410969 2.099683 1.256517 13 1 0 1.022687 0.881965 1.247139 14 6 0 0.252411 1.427467 -0.705326 15 1 0 1.022687 0.881965 -1.247139 16 1 0 -0.410969 2.099683 -1.256517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143883 4.0874144 2.4898690 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 144.0307767418 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003656 Ang= -0.42 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=6.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.158164195211 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010847083 -0.019067024 0.004132270 2 1 -0.023120902 -0.011937547 0.000665836 3 1 0.001855842 0.002153438 0.002319671 4 6 -0.008305480 -0.006874070 0.048921567 5 1 0.002183356 -0.001369770 0.004681620 6 6 -0.008305480 -0.006874070 -0.048921567 7 1 0.002183356 -0.001369770 -0.004681620 8 6 -0.010847083 -0.019067024 -0.004132270 9 1 -0.023120902 -0.011937547 -0.000665836 10 1 0.001855842 0.002153438 -0.002319671 11 6 0.011061421 0.012563582 -0.044325861 12 1 0.002035314 0.004631844 0.001191292 13 1 0.025137532 0.019899547 0.004910723 14 6 0.011061421 0.012563582 0.044325861 15 1 0.025137532 0.019899547 -0.004910723 16 1 0.002035314 0.004631844 -0.001191292 ------------------------------------------------------------------- Cartesian Forces: Max 0.048921567 RMS 0.017140822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051350729 RMS 0.008653097 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.10528 0.00459 0.00903 0.00948 0.01212 Eigenvalues --- 0.01618 0.01655 0.01753 0.01910 0.01936 Eigenvalues --- 0.01965 0.02619 0.02660 0.02953 0.03659 Eigenvalues --- 0.04257 0.04564 0.05269 0.06141 0.06778 Eigenvalues --- 0.06858 0.07269 0.07941 0.08798 0.12079 Eigenvalues --- 0.13825 0.16095 0.17825 0.21237 0.28927 Eigenvalues --- 0.30543 0.35590 0.37534 0.39986 0.40526 Eigenvalues --- 0.40744 0.41371 0.41416 0.41602 0.77419 Eigenvalues --- 0.84664 1.24375 Eigenvectors required to have negative eigenvalues: R16 A29 A22 A34 A27 1 0.45033 0.20710 0.20710 -0.20624 -0.20624 A3 A18 A20 A7 D44 1 0.20499 0.20499 -0.20107 -0.20107 0.18712 RFO step: Lambda0=9.236856048D-03 Lambda=-4.37164525D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.02690158 RMS(Int)= 0.00064525 Iteration 2 RMS(Cart)= 0.00070663 RMS(Int)= 0.00028659 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00028659 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06047 0.00753 0.00000 0.00410 0.00401 2.06448 R2 2.07011 0.00238 0.00000 0.00268 0.00268 2.07279 R3 2.61127 0.00123 0.00000 -0.00116 -0.00129 2.60999 R4 3.65979 0.02923 0.00000 0.13487 0.13463 3.79442 R5 3.73265 0.02433 0.00000 0.11393 0.11421 3.84686 R6 2.07599 0.00436 0.00000 0.00243 0.00243 2.07842 R7 2.56530 0.05135 0.00000 0.04065 0.04041 2.60572 R8 2.07599 0.00436 0.00000 0.00243 0.00243 2.07842 R9 2.61127 0.00123 0.00000 -0.00116 -0.00129 2.60999 R10 2.06047 0.00753 0.00000 0.00410 0.00401 2.06448 R11 2.07011 0.00238 0.00000 0.00268 0.00268 2.07279 R12 3.65979 0.02923 0.00000 0.13487 0.13463 3.79442 R13 3.73265 0.02433 0.00000 0.11393 0.11421 3.84686 R14 2.06643 0.00232 0.00000 0.00295 0.00295 2.06938 R15 2.05664 0.00890 0.00000 0.00013 0.00031 2.05695 R16 2.66574 -0.02885 0.00000 0.04071 0.04095 2.70669 R17 2.05664 0.00890 0.00000 0.00013 0.00031 2.05695 R18 2.06643 0.00232 0.00000 0.00295 0.00295 2.06938 A1 2.00924 -0.00038 0.00000 0.00234 0.00274 2.01199 A2 2.14905 -0.00022 0.00000 -0.01195 -0.01288 2.13617 A3 1.78911 -0.00483 0.00000 0.04165 0.04164 1.83075 A4 2.09368 0.00024 0.00000 0.00189 0.00192 2.09560 A5 1.63005 -0.00018 0.00000 -0.03653 -0.03664 1.59341 A6 1.52977 0.00619 0.00000 0.02179 0.02222 1.55199 A7 1.35056 0.00476 0.00000 -0.04257 -0.04271 1.30785 A8 2.08737 0.00011 0.00000 0.00039 0.00055 2.08792 A9 2.14003 -0.00649 0.00000 -0.01484 -0.01552 2.12451 A10 2.05341 0.00611 0.00000 0.01265 0.01281 2.06622 A11 2.05341 0.00611 0.00000 0.01265 0.01281 2.06622 A12 2.14003 -0.00649 0.00000 -0.01484 -0.01552 2.12451 A13 2.08737 0.00011 0.00000 0.00039 0.00055 2.08792 A14 2.14905 -0.00022 0.00000 -0.01195 -0.01288 2.13617 A15 2.09368 0.00024 0.00000 0.00189 0.00192 2.09560 A16 1.52977 0.00619 0.00000 0.02179 0.02222 1.55199 A17 2.00924 -0.00038 0.00000 0.00234 0.00274 2.01199 A18 1.78911 -0.00483 0.00000 0.04165 0.04164 1.83075 A19 1.63005 -0.00018 0.00000 -0.03653 -0.03664 1.59341 A20 1.35056 0.00476 0.00000 -0.04257 -0.04271 1.30785 A21 1.38189 0.00129 0.00000 0.00092 0.00073 1.38262 A22 1.75046 -0.00239 0.00000 0.05356 0.05354 1.80400 A23 1.72759 0.00266 0.00000 -0.02033 -0.02017 1.70742 A24 2.07893 -0.00284 0.00000 -0.00109 -0.00160 2.07733 A25 2.09909 -0.00369 0.00000 -0.00986 -0.01005 2.08904 A26 2.09190 0.00602 0.00000 0.00465 0.00455 2.09645 A27 1.38330 0.00229 0.00000 -0.05172 -0.05160 1.33170 A28 1.72759 0.00266 0.00000 -0.02033 -0.02017 1.70742 A29 1.75046 -0.00239 0.00000 0.05356 0.05354 1.80400 A30 1.38189 0.00129 0.00000 0.00092 0.00073 1.38262 A31 2.09190 0.00602 0.00000 0.00465 0.00455 2.09645 A32 2.09909 -0.00369 0.00000 -0.00986 -0.01005 2.08904 A33 2.07893 -0.00284 0.00000 -0.00109 -0.00160 2.07733 A34 1.38330 0.00229 0.00000 -0.05172 -0.05160 1.33170 D1 1.81745 -0.00235 0.00000 -0.02422 -0.02409 1.79337 D2 -1.59077 -0.00381 0.00000 -0.05602 -0.05575 -1.64652 D3 0.07480 0.00046 0.00000 -0.00448 -0.00429 0.07051 D4 -2.90115 0.00091 0.00000 0.03102 0.03086 -2.87030 D5 0.31624 0.00497 0.00000 0.05919 0.05890 0.37514 D6 -0.03852 -0.00072 0.00000 -0.00233 -0.00230 -0.04082 D7 -3.10431 0.00335 0.00000 0.02584 0.02574 -3.07856 D8 1.57704 0.00263 0.00000 -0.03200 -0.03182 1.54522 D9 -1.48875 0.00670 0.00000 -0.00382 -0.00377 -1.49252 D10 -0.13512 -0.00122 0.00000 0.00395 0.00379 -0.13133 D11 -2.17132 0.00009 0.00000 0.00427 0.00468 -2.16664 D12 2.01950 -0.00044 0.00000 0.00091 0.00168 2.02118 D13 -2.19099 0.00109 0.00000 0.01045 0.01008 -2.18091 D14 -0.13233 -0.00139 0.00000 0.00300 0.00288 -0.12945 D15 2.01007 0.00511 0.00000 0.01780 0.01753 2.02760 D16 3.06718 -0.00423 0.00000 -0.02813 -0.02819 3.03899 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.06718 0.00423 0.00000 0.02813 0.02819 -3.03899 D20 -0.31624 -0.00497 0.00000 -0.05919 -0.05890 -0.37514 D21 3.10431 -0.00335 0.00000 -0.02584 -0.02574 3.07856 D22 1.48875 -0.00670 0.00000 0.00382 0.00377 1.49252 D23 2.90115 -0.00091 0.00000 -0.03102 -0.03086 2.87030 D24 0.03852 0.00072 0.00000 0.00233 0.00230 0.04082 D25 -1.57704 -0.00263 0.00000 0.03200 0.03182 -1.54522 D26 1.59077 0.00381 0.00000 0.05602 0.05575 1.64652 D27 -1.81745 0.00235 0.00000 0.02422 0.02409 -1.79337 D28 -0.07480 -0.00046 0.00000 0.00448 0.00429 -0.07051 D29 -2.01950 0.00044 0.00000 -0.00091 -0.00168 -2.02118 D30 0.13512 0.00122 0.00000 -0.00395 -0.00379 0.13133 D31 2.17132 -0.00009 0.00000 -0.00427 -0.00468 2.16664 D32 -2.01007 -0.00511 0.00000 -0.01780 -0.01753 -2.02760 D33 0.13233 0.00139 0.00000 -0.00300 -0.00288 0.12945 D34 2.19099 -0.00109 0.00000 -0.01045 -0.01008 2.18091 D35 0.07385 0.00050 0.00000 -0.00423 -0.00399 0.06986 D36 1.52707 0.00036 0.00000 0.02559 0.02538 1.55244 D37 -1.78831 -0.00333 0.00000 -0.01636 -0.01693 -1.80524 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.87482 -0.00094 0.00000 -0.05285 -0.05294 -1.92776 D40 1.44259 0.00270 0.00000 -0.01132 -0.01122 1.43137 D41 -1.44259 -0.00270 0.00000 0.01132 0.01122 -1.43137 D42 2.96578 -0.00364 0.00000 -0.04153 -0.04173 2.92405 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.87482 0.00094 0.00000 0.05285 0.05294 1.92776 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.96578 0.00364 0.00000 0.04153 0.04173 -2.92405 D47 -0.07385 -0.00050 0.00000 0.00423 0.00399 -0.06986 D48 1.78831 0.00333 0.00000 0.01636 0.01693 1.80524 D49 -1.52707 -0.00036 0.00000 -0.02559 -0.02538 -1.55244 Item Value Threshold Converged? Maximum Force 0.051351 0.000450 NO RMS Force 0.008653 0.000300 NO Maximum Displacement 0.088612 0.001800 NO RMS Displacement 0.027088 0.001200 NO Predicted change in Energy=-1.444209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.486125 -0.495489 1.415719 2 1 0 -1.320670 0.069046 0.993419 3 1 0 -0.419760 -0.484818 2.510531 4 6 0 0.209725 -1.441997 0.689443 5 1 0 0.859704 -2.158798 1.212313 6 6 0 0.209725 -1.441997 -0.689443 7 1 0 0.859704 -2.158798 -1.212313 8 6 0 -0.486125 -0.495489 -1.415719 9 1 0 -1.320670 0.069046 -0.993419 10 1 0 -0.419760 -0.484818 -2.510531 11 6 0 0.312574 1.252092 0.716160 12 1 0 -0.347120 1.937461 1.258611 13 1 0 1.096535 0.730647 1.262340 14 6 0 0.312574 1.252092 -0.716160 15 1 0 1.096535 0.730647 -1.262340 16 1 0 -0.347120 1.937461 -1.258611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092475 0.000000 3 H 1.096874 1.849334 0.000000 4 C 1.381145 2.172041 2.151466 0.000000 5 H 2.149239 3.124938 2.474795 1.099850 0.000000 6 C 2.410766 2.730821 3.398864 1.378886 2.133765 7 H 3.388865 3.818714 4.277711 2.133765 2.424627 8 C 2.831437 2.611342 3.926825 2.410766 3.388865 9 H 2.611342 1.986838 3.660064 2.730821 3.818714 10 H 3.926825 3.660064 5.021063 3.398864 4.277711 11 C 2.044833 2.035670 2.602487 2.696184 3.489942 12 H 2.441977 2.123464 2.727640 3.471997 4.270586 13 H 2.007922 2.520499 2.309652 2.415580 2.899566 14 C 2.869994 2.643812 3.736939 3.040463 3.956328 15 H 3.343684 3.371801 4.243944 3.052257 3.811678 16 H 3.618094 3.083895 4.480976 3.940270 4.933683 6 7 8 9 10 6 C 0.000000 7 H 1.099850 0.000000 8 C 1.381145 2.149239 0.000000 9 H 2.172041 3.124938 1.092475 0.000000 10 H 2.151466 2.474795 1.096874 1.849334 0.000000 11 C 3.040463 3.956328 2.869994 2.643812 3.736939 12 H 3.940270 4.933683 3.618094 3.083895 4.480976 13 H 3.052257 3.811678 3.343684 3.371801 4.243944 14 C 2.696184 3.489942 2.044833 2.035670 2.602487 15 H 2.415580 2.899566 2.007922 2.520499 2.309652 16 H 3.471997 4.270586 2.441977 2.123464 2.727640 11 12 13 14 15 11 C 0.000000 12 H 1.095070 0.000000 13 H 1.088491 1.881636 0.000000 14 C 1.432320 2.191950 2.191110 0.000000 15 H 2.191110 3.145748 2.524679 1.088491 0.000000 16 H 2.191950 2.517221 3.145748 1.095070 1.881636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477260 -0.339211 1.415719 2 1 0 -1.332733 0.193077 0.993419 3 1 0 -0.411350 -0.326016 2.510531 4 6 0 0.254191 -1.258485 0.689443 5 1 0 0.931042 -1.949968 1.212313 6 6 0 0.254191 -1.258485 -0.689443 7 1 0 0.931042 -1.949968 -1.212313 8 6 0 -0.477260 -0.339211 -1.415719 9 1 0 -1.332733 0.193077 -0.993419 10 1 0 -0.411350 -0.326016 -2.510531 11 6 0 0.254191 1.437567 0.716160 12 1 0 -0.431168 2.097271 1.258611 13 1 0 1.057474 0.946408 1.262340 14 6 0 0.254191 1.437567 -0.716160 15 1 0 1.057474 0.946408 -1.262340 16 1 0 -0.431168 2.097271 -1.258611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4832459 4.0168420 2.4670786 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 143.4780195814 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002427 Ang= -0.28 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=3.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.144831079135 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.009661768 -0.009305437 0.002832920 2 1 -0.019443703 -0.010516062 0.001735063 3 1 0.001273808 0.001644635 0.001184796 4 6 -0.003693431 -0.005794362 0.019213838 5 1 0.000939854 -0.000811441 0.001999654 6 6 -0.003693431 -0.005794362 -0.019213838 7 1 0.000939854 -0.000811441 -0.001999654 8 6 -0.009661768 -0.009305437 -0.002832920 9 1 -0.019443703 -0.010516062 -0.001735063 10 1 0.001273808 0.001644635 -0.001184796 11 6 0.007092684 0.004374735 -0.056981730 12 1 0.002488304 0.003035047 0.000069346 13 1 0.021004252 0.017372886 0.002626974 14 6 0.007092684 0.004374735 0.056981730 15 1 0.021004252 0.017372886 -0.002626974 16 1 0.002488304 0.003035047 -0.000069346 ------------------------------------------------------------------- Cartesian Forces: Max 0.056981730 RMS 0.014703951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046883257 RMS 0.006890741 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.08912 0.00458 0.00898 0.00946 0.01206 Eigenvalues --- 0.01278 0.01669 0.01700 0.01746 0.01904 Eigenvalues --- 0.01986 0.02653 0.02675 0.02934 0.03164 Eigenvalues --- 0.04206 0.04472 0.05216 0.05829 0.06706 Eigenvalues --- 0.06749 0.07369 0.07896 0.08712 0.12092 Eigenvalues --- 0.13719 0.16044 0.17964 0.22885 0.28572 Eigenvalues --- 0.30294 0.35526 0.37563 0.39976 0.40621 Eigenvalues --- 0.40737 0.41351 0.41409 0.41709 0.77364 Eigenvalues --- 0.84486 1.24891 Eigenvectors required to have negative eigenvalues: R16 R13 R5 R12 R4 1 0.38136 -0.22356 -0.22356 -0.22274 -0.22274 A3 A18 A34 A27 A29 1 0.19747 0.19747 -0.19522 -0.19522 0.19494 RFO step: Lambda0=1.177197999D-02 Lambda=-4.03086661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.03301266 RMS(Int)= 0.00106114 Iteration 2 RMS(Cart)= 0.00110745 RMS(Int)= 0.00038722 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00038722 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06448 0.00440 0.00000 0.00027 0.00018 2.06466 R2 2.07279 0.00128 0.00000 0.00168 0.00168 2.07447 R3 2.60999 0.00227 0.00000 0.01364 0.01353 2.62351 R4 3.79442 0.02124 0.00000 0.10118 0.10100 3.89542 R5 3.84686 0.01866 0.00000 0.07970 0.07990 3.92676 R6 2.07842 0.00203 0.00000 -0.00088 -0.00088 2.07754 R7 2.60572 0.01956 0.00000 0.02242 0.02219 2.62790 R8 2.07842 0.00203 0.00000 -0.00088 -0.00088 2.07754 R9 2.60999 0.00227 0.00000 0.01364 0.01353 2.62351 R10 2.06448 0.00440 0.00000 0.00027 0.00018 2.06466 R11 2.07279 0.00128 0.00000 0.00168 0.00168 2.07447 R12 3.79442 0.02124 0.00000 0.10118 0.10100 3.89542 R13 3.84686 0.01866 0.00000 0.07970 0.07990 3.92676 R14 2.06938 0.00043 0.00000 0.00308 0.00308 2.07246 R15 2.05695 0.00541 0.00000 0.00444 0.00462 2.06157 R16 2.70669 -0.04688 0.00000 -0.05092 -0.05069 2.65600 R17 2.05695 0.00541 0.00000 0.00444 0.00462 2.06157 R18 2.06938 0.00043 0.00000 0.00308 0.00308 2.07246 A1 2.01199 -0.00070 0.00000 -0.00435 -0.00414 2.00785 A2 2.13617 0.00019 0.00000 -0.00517 -0.00646 2.12971 A3 1.83075 -0.00168 0.00000 0.07242 0.07230 1.90305 A4 2.09560 0.00019 0.00000 -0.00452 -0.00473 2.09087 A5 1.59341 0.00014 0.00000 -0.03110 -0.03111 1.56230 A6 1.55199 0.00255 0.00000 0.00405 0.00413 1.55613 A7 1.30785 0.00171 0.00000 -0.07143 -0.07166 1.23619 A8 2.08792 0.00145 0.00000 0.00642 0.00669 2.09461 A9 2.12451 -0.00529 0.00000 -0.02721 -0.02814 2.09637 A10 2.06622 0.00354 0.00000 0.01816 0.01843 2.08464 A11 2.06622 0.00354 0.00000 0.01816 0.01843 2.08464 A12 2.12451 -0.00529 0.00000 -0.02721 -0.02814 2.09637 A13 2.08792 0.00145 0.00000 0.00642 0.00669 2.09461 A14 2.13617 0.00019 0.00000 -0.00517 -0.00646 2.12971 A15 2.09560 0.00019 0.00000 -0.00452 -0.00473 2.09087 A16 1.55199 0.00255 0.00000 0.00405 0.00413 1.55613 A17 2.01199 -0.00070 0.00000 -0.00435 -0.00414 2.00785 A18 1.83075 -0.00168 0.00000 0.07242 0.07230 1.90305 A19 1.59341 0.00014 0.00000 -0.03110 -0.03111 1.56230 A20 1.30785 0.00171 0.00000 -0.07143 -0.07166 1.23619 A21 1.38262 0.00023 0.00000 -0.00996 -0.00997 1.37265 A22 1.80400 -0.00054 0.00000 0.08171 0.08167 1.88567 A23 1.70742 0.00309 0.00000 -0.01090 -0.01103 1.69639 A24 2.07733 -0.00186 0.00000 -0.00395 -0.00471 2.07261 A25 2.08904 -0.00306 0.00000 -0.01148 -0.01197 2.07707 A26 2.09645 0.00407 0.00000 0.00147 0.00024 2.09669 A27 1.33170 0.00041 0.00000 -0.08221 -0.08187 1.24983 A28 1.70742 0.00309 0.00000 -0.01090 -0.01103 1.69639 A29 1.80400 -0.00054 0.00000 0.08171 0.08167 1.88567 A30 1.38262 0.00023 0.00000 -0.00996 -0.00997 1.37265 A31 2.09645 0.00407 0.00000 0.00147 0.00024 2.09669 A32 2.08904 -0.00306 0.00000 -0.01148 -0.01197 2.07707 A33 2.07733 -0.00186 0.00000 -0.00395 -0.00471 2.07261 A34 1.33170 0.00041 0.00000 -0.08221 -0.08187 1.24983 D1 1.79337 -0.00065 0.00000 -0.00191 -0.00195 1.79142 D2 -1.64652 -0.00179 0.00000 -0.05440 -0.05432 -1.70084 D3 0.07051 0.00029 0.00000 -0.00198 -0.00174 0.06876 D4 -2.87030 0.00131 0.00000 0.05222 0.05205 -2.81824 D5 0.37514 0.00456 0.00000 0.08110 0.08076 0.45591 D6 -0.04082 -0.00002 0.00000 -0.00269 -0.00266 -0.04348 D7 -3.07856 0.00323 0.00000 0.02619 0.02605 -3.05251 D8 1.54522 0.00161 0.00000 -0.03623 -0.03610 1.50913 D9 -1.49252 0.00487 0.00000 -0.00735 -0.00739 -1.49991 D10 -0.13133 -0.00089 0.00000 0.00115 0.00069 -0.13064 D11 -2.16664 0.00006 0.00000 0.00382 0.00421 -2.16244 D12 2.02118 -0.00017 0.00000 0.00801 0.00847 2.02965 D13 -2.18091 0.00087 0.00000 0.01362 0.01325 -2.16766 D14 -0.12945 -0.00097 0.00000 0.00044 0.00001 -0.12944 D15 2.02760 0.00441 0.00000 0.02429 0.02423 2.05184 D16 3.03899 -0.00332 0.00000 -0.02916 -0.02920 3.00979 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.03899 0.00332 0.00000 0.02916 0.02920 -3.00979 D20 -0.37514 -0.00456 0.00000 -0.08110 -0.08076 -0.45591 D21 3.07856 -0.00323 0.00000 -0.02619 -0.02605 3.05251 D22 1.49252 -0.00487 0.00000 0.00735 0.00739 1.49991 D23 2.87030 -0.00131 0.00000 -0.05222 -0.05205 2.81824 D24 0.04082 0.00002 0.00000 0.00269 0.00266 0.04348 D25 -1.54522 -0.00161 0.00000 0.03623 0.03610 -1.50913 D26 1.64652 0.00179 0.00000 0.05440 0.05432 1.70084 D27 -1.79337 0.00065 0.00000 0.00191 0.00195 -1.79142 D28 -0.07051 -0.00029 0.00000 0.00198 0.00174 -0.06876 D29 -2.02118 0.00017 0.00000 -0.00801 -0.00847 -2.02965 D30 0.13133 0.00089 0.00000 -0.00115 -0.00069 0.13064 D31 2.16664 -0.00006 0.00000 -0.00382 -0.00421 2.16244 D32 -2.02760 -0.00441 0.00000 -0.02429 -0.02423 -2.05184 D33 0.12945 0.00097 0.00000 -0.00044 -0.00001 0.12944 D34 2.18091 -0.00087 0.00000 -0.01362 -0.01325 2.16766 D35 0.06986 0.00030 0.00000 -0.00204 -0.00171 0.06815 D36 1.55244 -0.00007 0.00000 0.02946 0.02903 1.58148 D37 -1.80524 -0.00489 0.00000 -0.04500 -0.04579 -1.85103 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -1.92776 -0.00290 0.00000 -0.09224 -0.09220 -2.01996 D40 1.43137 0.00180 0.00000 -0.01823 -0.01809 1.41328 D41 -1.43137 -0.00180 0.00000 0.01823 0.01809 -1.41328 D42 2.92405 -0.00470 0.00000 -0.07401 -0.07411 2.84995 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.92776 0.00290 0.00000 0.09224 0.09220 2.01996 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.92405 0.00470 0.00000 0.07401 0.07411 -2.84995 D47 -0.06986 -0.00030 0.00000 0.00204 0.00171 -0.06815 D48 1.80524 0.00489 0.00000 0.04500 0.04579 1.85103 D49 -1.55244 0.00007 0.00000 -0.02946 -0.02903 -1.58148 Item Value Threshold Converged? Maximum Force 0.046883 0.000450 NO RMS Force 0.006891 0.000300 NO Maximum Displacement 0.102062 0.001800 NO RMS Displacement 0.033527 0.001200 NO Predicted change in Energy=-1.260361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495676 -0.476889 1.391836 2 1 0 -1.362723 0.031129 0.963045 3 1 0 -0.424433 -0.430809 2.486315 4 6 0 0.204937 -1.452276 0.695313 5 1 0 0.860829 -2.149731 1.235694 6 6 0 0.204937 -1.452276 -0.695313 7 1 0 0.860829 -2.149731 -1.235694 8 6 0 -0.495676 -0.476889 -1.391836 9 1 0 -1.362723 0.031129 -0.963045 10 1 0 -0.424433 -0.430809 -2.486315 11 6 0 0.322053 1.219263 0.702748 12 1 0 -0.346822 1.906671 1.234559 13 1 0 1.146697 0.760786 1.250383 14 6 0 0.322053 1.219263 -0.702748 15 1 0 1.146697 0.760786 -1.250383 16 1 0 -0.346822 1.906671 -1.234559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092572 0.000000 3 H 1.097762 1.847735 0.000000 4 C 1.388303 2.174794 2.155734 0.000000 5 H 2.159372 3.126447 2.484078 1.099386 0.000000 6 C 2.407993 2.721801 3.400332 1.390626 2.155325 7 H 3.397414 3.812451 4.296503 2.155325 2.471387 8 C 2.783672 2.560335 3.879079 2.407993 3.397414 9 H 2.560335 1.926090 3.604422 2.721801 3.812451 10 H 3.879079 3.604422 4.972630 3.400332 4.296503 11 C 2.005108 2.077953 2.541868 2.674116 3.453178 12 H 2.393377 2.150217 2.652684 3.446412 4.232354 13 H 2.061368 2.629097 2.327204 2.468331 2.924559 14 C 2.816540 2.650472 3.667438 3.017518 3.924023 15 H 3.348216 3.424741 4.225075 3.093589 3.838412 16 H 3.549855 3.062545 4.394854 3.912975 4.900507 6 7 8 9 10 6 C 0.000000 7 H 1.099386 0.000000 8 C 1.388303 2.159372 0.000000 9 H 2.174794 3.126447 1.092572 0.000000 10 H 2.155734 2.484078 1.097762 1.847735 0.000000 11 C 3.017518 3.924023 2.816540 2.650472 3.667438 12 H 3.912975 4.900507 3.549855 3.062545 4.394854 13 H 3.093589 3.838412 3.348216 3.424741 4.225075 14 C 2.674116 3.453178 2.005108 2.077953 2.541868 15 H 2.468331 2.924559 2.061368 2.629097 2.327204 16 H 3.446412 4.232354 2.393377 2.150217 2.652684 11 12 13 14 15 11 C 0.000000 12 H 1.096698 0.000000 13 H 1.090937 1.882525 0.000000 14 C 1.405495 2.161731 2.169091 0.000000 15 H 2.169091 3.117465 2.500766 1.090937 0.000000 16 H 2.161731 2.469119 3.117465 1.096698 1.882525 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484869 -0.318371 1.391836 2 1 0 -1.373333 0.151186 0.963045 3 1 0 -0.415712 -0.269215 2.486315 4 6 0 0.257791 -1.262138 0.695313 5 1 0 0.943599 -1.930198 1.235694 6 6 0 0.257791 -1.262138 -0.695313 7 1 0 0.943599 -1.930198 -1.235694 8 6 0 -0.484869 -0.318371 -1.391836 9 1 0 -1.373333 0.151186 -0.963045 10 1 0 -0.415712 -0.269215 -2.486315 11 6 0 0.257791 1.411968 0.702748 12 1 0 -0.440549 2.069422 1.234559 13 1 0 1.101722 0.990047 1.250383 14 6 0 0.257791 1.411968 -0.702748 15 1 0 1.101722 0.990047 -1.250383 16 1 0 -0.440549 2.069422 -1.234559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5456731 4.0630012 2.5222712 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 143.8562780589 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000078 Ang= 0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=6.02D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.132577616387 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004448110 0.006226774 0.002177144 2 1 -0.019389849 -0.010965813 0.002665733 3 1 0.000667057 0.000588606 0.001095129 4 6 -0.000324583 -0.007171477 -0.007168920 5 1 -0.000261351 -0.000779481 0.000620230 6 6 -0.000324583 -0.007171477 0.007168920 7 1 -0.000261351 -0.000779481 -0.000620230 8 6 -0.004448110 0.006226774 -0.002177144 9 1 -0.019389849 -0.010965813 -0.002665733 10 1 0.000667057 0.000588606 -0.001095129 11 6 0.001841598 -0.009059110 -0.009907489 12 1 0.003060105 0.004101247 0.001757792 13 1 0.018855132 0.017059254 0.002577232 14 6 0.001841598 -0.009059110 0.009907489 15 1 0.018855132 0.017059254 -0.002577232 16 1 0.003060105 0.004101247 -0.001757792 ------------------------------------------------------------------- Cartesian Forces: Max 0.019389849 RMS 0.008006944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013634953 RMS 0.003554238 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.13939 0.00455 0.00891 0.00942 0.01196 Eigenvalues --- 0.01475 0.01667 0.01735 0.01765 0.01895 Eigenvalues --- 0.02271 0.02640 0.02841 0.02899 0.03808 Eigenvalues --- 0.04128 0.04352 0.05118 0.05907 0.06579 Eigenvalues --- 0.06667 0.07715 0.07816 0.08557 0.12696 Eigenvalues --- 0.13582 0.15962 0.17877 0.25676 0.27959 Eigenvalues --- 0.29839 0.35406 0.37545 0.39959 0.40608 Eigenvalues --- 0.40739 0.41319 0.41397 0.41752 0.77304 Eigenvalues --- 0.84168 1.24906 Eigenvectors required to have negative eigenvalues: R16 A34 A27 A29 A22 1 -0.38355 0.22189 0.22189 -0.22156 -0.22156 A3 A18 A7 A20 D39 1 -0.22146 -0.22146 0.21830 0.21830 0.21500 RFO step: Lambda0=4.183546404D-04 Lambda=-1.97322294D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.02906541 RMS(Int)= 0.00047396 Iteration 2 RMS(Cart)= 0.00054589 RMS(Int)= 0.00020513 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00020513 ClnCor: largest displacement from symmetrization is 7.48D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06466 0.00251 0.00000 0.00284 0.00285 2.06751 R2 2.07447 0.00116 0.00000 0.00062 0.00062 2.07509 R3 2.62351 0.00753 0.00000 -0.00978 -0.00958 2.61393 R4 3.89542 0.01363 0.00000 0.14678 0.14681 4.04223 R5 3.92676 0.01274 0.00000 0.13694 0.13685 4.06361 R6 2.07754 0.00064 0.00000 0.00340 0.00340 2.08094 R7 2.62790 -0.00209 0.00000 0.00709 0.00748 2.63538 R8 2.07754 0.00064 0.00000 0.00340 0.00340 2.08094 R9 2.62351 0.00753 0.00000 -0.00978 -0.00958 2.61393 R10 2.06466 0.00251 0.00000 0.00284 0.00285 2.06751 R11 2.07447 0.00116 0.00000 0.00062 0.00062 2.07509 R12 3.89542 0.01363 0.00000 0.14678 0.14681 4.04223 R13 3.92676 0.01274 0.00000 0.13694 0.13685 4.06361 R14 2.07246 0.00156 0.00000 0.00163 0.00163 2.07409 R15 2.06157 0.00265 0.00000 0.00746 0.00731 2.06888 R16 2.65600 -0.00409 0.00000 -0.03641 -0.03680 2.61920 R17 2.06157 0.00265 0.00000 0.00746 0.00731 2.06888 R18 2.07246 0.00156 0.00000 0.00163 0.00163 2.07409 A1 2.00785 -0.00036 0.00000 -0.00265 -0.00274 2.00511 A2 2.12971 -0.00174 0.00000 -0.00137 -0.00136 2.12835 A3 1.90305 0.00318 0.00000 0.01499 0.01502 1.91807 A4 2.09087 0.00103 0.00000 0.00367 0.00373 2.09460 A5 1.56230 -0.00066 0.00000 0.00676 0.00670 1.56900 A6 1.55613 0.00074 0.00000 -0.01913 -0.01903 1.53709 A7 1.23619 -0.00325 0.00000 -0.01567 -0.01588 1.22031 A8 2.09461 -0.00044 0.00000 -0.01167 -0.01190 2.08271 A9 2.09637 0.00043 0.00000 0.02293 0.02338 2.11975 A10 2.08464 -0.00021 0.00000 -0.01104 -0.01124 2.07340 A11 2.08464 -0.00021 0.00000 -0.01104 -0.01124 2.07340 A12 2.09637 0.00043 0.00000 0.02293 0.02338 2.11975 A13 2.09461 -0.00044 0.00000 -0.01167 -0.01190 2.08271 A14 2.12971 -0.00174 0.00000 -0.00137 -0.00136 2.12835 A15 2.09087 0.00103 0.00000 0.00367 0.00373 2.09460 A16 1.55613 0.00074 0.00000 -0.01913 -0.01903 1.53709 A17 2.00785 -0.00036 0.00000 -0.00265 -0.00274 2.00511 A18 1.90305 0.00318 0.00000 0.01499 0.01502 1.91807 A19 1.56230 -0.00066 0.00000 0.00676 0.00670 1.56900 A20 1.23619 -0.00325 0.00000 -0.01567 -0.01588 1.22031 A21 1.37265 0.00011 0.00000 -0.00915 -0.00909 1.36356 A22 1.88567 0.00364 0.00000 0.01877 0.01896 1.90463 A23 1.69639 0.00117 0.00000 0.02527 0.02494 1.72133 A24 2.07261 -0.00169 0.00000 -0.01611 -0.01607 2.05655 A25 2.07707 0.00038 0.00000 0.01528 0.01526 2.09233 A26 2.09669 -0.00018 0.00000 -0.00907 -0.00972 2.08697 A27 1.24983 -0.00367 0.00000 -0.02040 -0.02056 1.22927 A28 1.69639 0.00117 0.00000 0.02527 0.02494 1.72133 A29 1.88567 0.00364 0.00000 0.01877 0.01896 1.90463 A30 1.37265 0.00011 0.00000 -0.00915 -0.00909 1.36356 A31 2.09669 -0.00018 0.00000 -0.00907 -0.00972 2.08697 A32 2.07707 0.00038 0.00000 0.01528 0.01526 2.09233 A33 2.07261 -0.00169 0.00000 -0.01611 -0.01607 2.05655 A34 1.24983 -0.00367 0.00000 -0.02040 -0.02056 1.22927 D1 1.79142 0.00110 0.00000 0.02320 0.02294 1.81437 D2 -1.70084 -0.00200 0.00000 0.02285 0.02256 -1.67828 D3 0.06876 0.00036 0.00000 0.00846 0.00825 0.07702 D4 -2.81824 0.00358 0.00000 0.01665 0.01667 -2.80157 D5 0.45591 0.00549 0.00000 0.01562 0.01547 0.47138 D6 -0.04348 0.00004 0.00000 0.01499 0.01496 -0.02852 D7 -3.05251 0.00194 0.00000 0.01396 0.01375 -3.03876 D8 1.50913 -0.00033 0.00000 0.01173 0.01160 1.52073 D9 -1.49991 0.00158 0.00000 0.01070 0.01040 -1.48951 D10 -0.13064 -0.00096 0.00000 -0.02041 -0.02057 -0.15121 D11 -2.16244 -0.00083 0.00000 -0.02258 -0.02282 -2.18525 D12 2.02965 -0.00186 0.00000 -0.02645 -0.02672 2.00293 D13 -2.16766 0.00098 0.00000 -0.00001 -0.00006 -2.16772 D14 -0.12944 -0.00098 0.00000 -0.02054 -0.02074 -0.15018 D15 2.05184 0.00078 0.00000 -0.01124 -0.01128 2.04055 D16 3.00979 -0.00191 0.00000 0.00096 0.00113 3.01092 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.00979 0.00191 0.00000 -0.00096 -0.00113 -3.01092 D20 -0.45591 -0.00549 0.00000 -0.01562 -0.01547 -0.47138 D21 3.05251 -0.00194 0.00000 -0.01396 -0.01375 3.03876 D22 1.49991 -0.00158 0.00000 -0.01070 -0.01040 1.48951 D23 2.81824 -0.00358 0.00000 -0.01665 -0.01667 2.80157 D24 0.04348 -0.00004 0.00000 -0.01499 -0.01496 0.02852 D25 -1.50913 0.00033 0.00000 -0.01173 -0.01160 -1.52073 D26 1.70084 0.00200 0.00000 -0.02285 -0.02256 1.67828 D27 -1.79142 -0.00110 0.00000 -0.02320 -0.02294 -1.81437 D28 -0.06876 -0.00036 0.00000 -0.00846 -0.00825 -0.07702 D29 -2.02965 0.00186 0.00000 0.02645 0.02672 -2.00293 D30 0.13064 0.00096 0.00000 0.02041 0.02057 0.15121 D31 2.16244 0.00083 0.00000 0.02258 0.02282 2.18525 D32 -2.05184 -0.00078 0.00000 0.01124 0.01128 -2.04055 D33 0.12944 0.00098 0.00000 0.02054 0.02074 0.15018 D34 2.16766 -0.00098 0.00000 0.00001 0.00006 2.16772 D35 0.06815 0.00037 0.00000 0.00838 0.00820 0.07635 D36 1.58148 0.00193 0.00000 0.00281 0.00247 1.58394 D37 -1.85103 -0.00372 0.00000 -0.03281 -0.03249 -1.88352 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.01996 -0.00523 0.00000 -0.03710 -0.03690 -2.05686 D40 1.41328 0.00077 0.00000 0.00382 0.00406 1.41734 D41 -1.41328 -0.00077 0.00000 -0.00382 -0.00406 -1.41734 D42 2.84995 -0.00600 0.00000 -0.04092 -0.04096 2.80899 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.01996 0.00523 0.00000 0.03710 0.03690 2.05686 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.84995 0.00600 0.00000 0.04092 0.04096 -2.80899 D47 -0.06815 -0.00037 0.00000 -0.00838 -0.00820 -0.07635 D48 1.85103 0.00372 0.00000 0.03281 0.03249 1.88352 D49 -1.58148 -0.00193 0.00000 -0.00281 -0.00247 -1.58394 Item Value Threshold Converged? Maximum Force 0.013635 0.000450 NO RMS Force 0.003554 0.000300 NO Maximum Displacement 0.099130 0.001800 NO RMS Displacement 0.029281 0.001200 NO Predicted change in Energy=-8.383873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512647 -0.493219 1.419051 2 1 0 -1.401692 0.000499 1.015502 3 1 0 -0.419299 -0.455304 2.512508 4 6 0 0.188626 -1.442227 0.697292 5 1 0 0.858365 -2.136981 1.227743 6 6 0 0.188626 -1.442227 -0.697292 7 1 0 0.858365 -2.136981 -1.227743 8 6 0 -0.512647 -0.493219 -1.419051 9 1 0 -1.401692 0.000499 -1.015502 10 1 0 -0.419299 -0.455304 -2.512508 11 6 0 0.334643 1.227376 0.693011 12 1 0 -0.326872 1.911508 1.239824 13 1 0 1.183738 0.796493 1.233360 14 6 0 0.334643 1.227376 -0.693011 15 1 0 1.183738 0.796493 -1.233360 16 1 0 -0.326872 1.911508 -1.239824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094079 0.000000 3 H 1.098090 1.847669 0.000000 4 C 1.383234 2.170675 2.153741 0.000000 5 H 2.149006 3.117968 2.472060 1.101186 0.000000 6 C 2.423078 2.746677 3.412683 1.394584 2.153368 7 H 3.403990 3.835209 4.295340 2.153368 2.455486 8 C 2.838101 2.638410 3.932850 2.423078 3.403990 9 H 2.638410 2.031005 3.690490 2.746677 3.835209 10 H 3.932850 3.690490 5.025017 3.412683 4.295340 11 C 2.050727 2.150369 2.590446 2.673596 3.446609 12 H 2.418542 2.203977 2.688879 3.436221 4.218435 13 H 2.139056 2.713949 2.402695 2.507884 2.951468 14 C 2.852920 2.727472 3.697999 3.013476 3.909280 15 H 3.402405 3.517875 4.262424 3.119219 3.842937 16 H 3.589824 3.145424 4.437380 3.907134 4.887119 6 7 8 9 10 6 C 0.000000 7 H 1.101186 0.000000 8 C 1.383234 2.149006 0.000000 9 H 2.170675 3.117968 1.094079 0.000000 10 H 2.153741 2.472060 1.098090 1.847669 0.000000 11 C 3.013476 3.909280 2.852920 2.727472 3.697999 12 H 3.907134 4.887119 3.589824 3.145424 4.437380 13 H 3.119219 3.842937 3.402405 3.517875 4.262424 14 C 2.673596 3.446609 2.050727 2.150369 2.590446 15 H 2.507884 2.951468 2.139056 2.713949 2.402695 16 H 3.436221 4.218435 2.418542 2.203977 2.688879 11 12 13 14 15 11 C 0.000000 12 H 1.097563 0.000000 13 H 1.094806 1.877564 0.000000 14 C 1.386022 2.154412 2.148844 0.000000 15 H 2.148844 3.105132 2.466720 1.094806 0.000000 16 H 2.154412 2.479647 3.105132 1.097563 1.877564 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597171 0.051403 1.419051 2 1 0 -1.018764 0.976832 1.015502 3 1 0 -0.499563 0.026419 2.512508 4 6 0 -0.597171 -1.128597 0.697292 5 1 0 -0.471430 -2.085374 1.227743 6 6 0 -0.597171 -1.128597 -0.697292 7 1 0 -0.471430 -2.085374 -1.227743 8 6 0 -0.597171 0.051403 -1.419051 9 1 0 -1.018764 0.976832 -1.015502 10 1 0 -0.499563 0.026419 -2.512508 11 6 0 1.106805 0.931636 0.693011 12 1 0 0.981365 1.874984 1.239824 13 1 0 1.533612 0.080484 1.233360 14 6 0 1.106805 0.931636 -0.693011 15 1 0 1.533612 0.080484 -1.233360 16 1 0 0.981365 1.874984 -1.239824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445799 4.0286486 2.4920112 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 143.3007195052 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942045 0.000000 0.000000 0.335487 Ang= 39.20 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=4.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.124290328341 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005610867 -0.002481902 -0.000790195 2 1 -0.013018231 -0.006955140 0.001121003 3 1 0.001356101 0.001347191 0.000301641 4 6 -0.001888330 -0.004960945 -0.000718987 5 1 0.000308909 -0.000295377 -0.000143281 6 6 -0.001888330 -0.004960945 0.000718987 7 1 0.000308909 -0.000295377 0.000143281 8 6 -0.005610867 -0.002481902 0.000790195 9 1 -0.013018231 -0.006955140 -0.001121003 10 1 0.001356101 0.001347191 -0.000301641 11 6 0.005534140 -0.000662184 -0.001098202 12 1 0.001374763 0.001646871 0.001423029 13 1 0.011943515 0.012361487 0.002500448 14 6 0.005534140 -0.000662184 0.001098202 15 1 0.011943515 0.012361487 -0.002500448 16 1 0.001374763 0.001646871 -0.001423029 ------------------------------------------------------------------- Cartesian Forces: Max 0.013018231 RMS 0.005125985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012407553 RMS 0.002629575 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.14038 0.00455 0.00892 0.00942 0.01194 Eigenvalues --- 0.01397 0.01658 0.01735 0.01802 0.01895 Eigenvalues --- 0.02112 0.02638 0.02898 0.02928 0.03142 Eigenvalues --- 0.04102 0.04638 0.05088 0.05948 0.06544 Eigenvalues --- 0.06697 0.07641 0.07795 0.08509 0.13108 Eigenvalues --- 0.13608 0.15957 0.17895 0.25986 0.27744 Eigenvalues --- 0.29694 0.35361 0.37550 0.39952 0.40603 Eigenvalues --- 0.40739 0.41312 0.41396 0.41747 0.77372 Eigenvalues --- 0.84253 1.24868 Eigenvectors required to have negative eigenvalues: R16 A3 A18 A29 A22 1 -0.38313 -0.21997 -0.21997 -0.21876 -0.21876 A34 A27 A7 A20 D39 1 0.21874 0.21874 0.21652 0.21652 0.21159 RFO step: Lambda0=1.475767425D-05 Lambda=-1.68253690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02392724 RMS(Int)= 0.00036574 Iteration 2 RMS(Cart)= 0.00042175 RMS(Int)= 0.00020205 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00020205 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06751 0.00211 0.00000 0.00466 0.00473 2.07224 R2 2.07509 0.00046 0.00000 -0.00010 -0.00010 2.07499 R3 2.61393 0.00330 0.00000 -0.00777 -0.00797 2.60597 R4 4.04223 0.01241 0.00000 0.14354 0.14342 4.18566 R5 4.06361 0.01051 0.00000 0.14192 0.14204 4.20565 R6 2.08094 0.00031 0.00000 0.00078 0.00078 2.08172 R7 2.63538 0.00009 0.00000 0.00642 0.00604 2.64142 R8 2.08094 0.00031 0.00000 0.00078 0.00078 2.08172 R9 2.61393 0.00330 0.00000 -0.00777 -0.00797 2.60597 R10 2.06751 0.00211 0.00000 0.00466 0.00473 2.07224 R11 2.07509 0.00046 0.00000 -0.00010 -0.00010 2.07499 R12 4.04223 0.01241 0.00000 0.14354 0.14342 4.18566 R13 4.06361 0.01051 0.00000 0.14192 0.14204 4.20565 R14 2.07409 0.00091 0.00000 0.00159 0.00159 2.07569 R15 2.06888 0.00100 0.00000 -0.00079 -0.00064 2.06825 R16 2.61920 0.00251 0.00000 0.00667 0.00704 2.62624 R17 2.06888 0.00100 0.00000 -0.00079 -0.00064 2.06825 R18 2.07409 0.00091 0.00000 0.00159 0.00159 2.07569 A1 2.00511 0.00010 0.00000 0.00578 0.00581 2.01092 A2 2.12835 -0.00103 0.00000 -0.00854 -0.00845 2.11990 A3 1.91807 0.00038 0.00000 0.01923 0.01916 1.93722 A4 2.09460 0.00036 0.00000 0.00318 0.00309 2.09769 A5 1.56900 -0.00171 0.00000 -0.02667 -0.02654 1.54247 A6 1.53709 0.00288 0.00000 0.00582 0.00581 1.54290 A7 1.22031 -0.00089 0.00000 -0.02191 -0.02181 1.19849 A8 2.08271 0.00070 0.00000 0.00418 0.00435 2.08707 A9 2.11975 -0.00071 0.00000 -0.00062 -0.00098 2.11877 A10 2.07340 -0.00010 0.00000 -0.00388 -0.00371 2.06969 A11 2.07340 -0.00010 0.00000 -0.00388 -0.00371 2.06969 A12 2.11975 -0.00071 0.00000 -0.00062 -0.00098 2.11877 A13 2.08271 0.00070 0.00000 0.00418 0.00435 2.08707 A14 2.12835 -0.00103 0.00000 -0.00854 -0.00845 2.11990 A15 2.09460 0.00036 0.00000 0.00318 0.00309 2.09769 A16 1.53709 0.00288 0.00000 0.00582 0.00581 1.54290 A17 2.00511 0.00010 0.00000 0.00578 0.00581 2.01092 A18 1.91807 0.00038 0.00000 0.01923 0.01916 1.93722 A19 1.56900 -0.00171 0.00000 -0.02667 -0.02654 1.54247 A20 1.22031 -0.00089 0.00000 -0.02191 -0.02181 1.19849 A21 1.36356 0.00039 0.00000 -0.00888 -0.00860 1.35496 A22 1.90463 0.00200 0.00000 0.02243 0.02221 1.92684 A23 1.72133 -0.00118 0.00000 -0.00883 -0.00891 1.71243 A24 2.05655 -0.00179 0.00000 -0.02810 -0.02805 2.02849 A25 2.09233 0.00019 0.00000 0.00591 0.00570 2.09803 A26 2.08697 0.00112 0.00000 0.01913 0.01923 2.10620 A27 1.22927 -0.00160 0.00000 -0.02208 -0.02199 1.20728 A28 1.72133 -0.00118 0.00000 -0.00883 -0.00891 1.71243 A29 1.90463 0.00200 0.00000 0.02243 0.02221 1.92684 A30 1.36356 0.00039 0.00000 -0.00888 -0.00860 1.35496 A31 2.08697 0.00112 0.00000 0.01913 0.01923 2.10620 A32 2.09233 0.00019 0.00000 0.00591 0.00570 2.09803 A33 2.05655 -0.00179 0.00000 -0.02810 -0.02805 2.02849 A34 1.22927 -0.00160 0.00000 -0.02208 -0.02199 1.20728 D1 1.81437 -0.00152 0.00000 -0.01187 -0.01195 1.80241 D2 -1.67828 -0.00316 0.00000 -0.00972 -0.00977 -1.68804 D3 0.07702 0.00027 0.00000 0.00705 0.00688 0.08389 D4 -2.80157 0.00157 0.00000 0.01027 0.01019 -2.79138 D5 0.47138 0.00252 0.00000 0.01340 0.01337 0.48475 D6 -0.02852 -0.00023 0.00000 0.01286 0.01285 -0.01567 D7 -3.03876 0.00072 0.00000 0.01599 0.01603 -3.02273 D8 1.52073 -0.00056 0.00000 -0.01474 -0.01463 1.50609 D9 -1.48951 0.00039 0.00000 -0.01161 -0.01146 -1.50097 D10 -0.15121 -0.00090 0.00000 -0.01927 -0.01943 -0.17064 D11 -2.18525 -0.00038 0.00000 -0.01817 -0.01809 -2.20334 D12 2.00293 -0.00075 0.00000 -0.02230 -0.02215 1.98078 D13 -2.16772 0.00091 0.00000 0.01445 0.01447 -2.15326 D14 -0.15018 -0.00101 0.00000 -0.01937 -0.01955 -0.16973 D15 2.04055 0.00051 0.00000 0.00752 0.00759 2.04814 D16 3.01092 -0.00089 0.00000 -0.00253 -0.00256 3.00836 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.01092 0.00089 0.00000 0.00253 0.00256 -3.00836 D20 -0.47138 -0.00252 0.00000 -0.01340 -0.01337 -0.48475 D21 3.03876 -0.00072 0.00000 -0.01599 -0.01603 3.02273 D22 1.48951 -0.00039 0.00000 0.01161 0.01146 1.50097 D23 2.80157 -0.00157 0.00000 -0.01027 -0.01019 2.79138 D24 0.02852 0.00023 0.00000 -0.01286 -0.01285 0.01567 D25 -1.52073 0.00056 0.00000 0.01474 0.01463 -1.50609 D26 1.67828 0.00316 0.00000 0.00972 0.00977 1.68804 D27 -1.81437 0.00152 0.00000 0.01187 0.01195 -1.80241 D28 -0.07702 -0.00027 0.00000 -0.00705 -0.00688 -0.08389 D29 -2.00293 0.00075 0.00000 0.02230 0.02215 -1.98078 D30 0.15121 0.00090 0.00000 0.01927 0.01943 0.17064 D31 2.18525 0.00038 0.00000 0.01817 0.01809 2.20334 D32 -2.04055 -0.00051 0.00000 -0.00752 -0.00759 -2.04814 D33 0.15018 0.00101 0.00000 0.01937 0.01955 0.16973 D34 2.16772 -0.00091 0.00000 -0.01445 -0.01447 2.15326 D35 0.07635 0.00037 0.00000 0.00724 0.00709 0.08344 D36 1.58394 0.00128 0.00000 -0.00063 -0.00129 1.58266 D37 -1.88352 -0.00029 0.00000 -0.00985 -0.01068 -1.89420 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.05686 -0.00216 0.00000 -0.03051 -0.03058 -2.08744 D40 1.41734 -0.00020 0.00000 -0.01480 -0.01464 1.40270 D41 -1.41734 0.00020 0.00000 0.01480 0.01464 -1.40270 D42 2.80899 -0.00196 0.00000 -0.01572 -0.01594 2.79305 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.05686 0.00216 0.00000 0.03051 0.03058 2.08744 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.80899 0.00196 0.00000 0.01572 0.01594 -2.79305 D47 -0.07635 -0.00037 0.00000 -0.00724 -0.00709 -0.08344 D48 1.88352 0.00029 0.00000 0.00985 0.01068 1.89420 D49 -1.58394 -0.00128 0.00000 0.00063 0.00129 -1.58266 Item Value Threshold Converged? Maximum Force 0.012408 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.089122 0.001800 NO RMS Displacement 0.024035 0.001200 NO Predicted change in Energy=-6.749019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531648 -0.508739 1.417300 2 1 0 -1.433503 -0.037083 1.009021 3 1 0 -0.429965 -0.456645 2.509377 4 6 0 0.177297 -1.448409 0.698891 5 1 0 0.857310 -2.136380 1.225961 6 6 0 0.177297 -1.448409 -0.698891 7 1 0 0.857310 -2.136380 -1.225961 8 6 0 -0.531648 -0.508739 -1.417300 9 1 0 -1.433503 -0.037083 -1.009021 10 1 0 -0.429965 -0.456645 -2.509377 11 6 0 0.361352 1.240730 0.694874 12 1 0 -0.310799 1.911016 1.247527 13 1 0 1.214817 0.843654 1.253257 14 6 0 0.361352 1.240730 -0.694874 15 1 0 1.214817 0.843654 -1.253257 16 1 0 -0.310799 1.911016 -1.247527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096583 0.000000 3 H 1.098037 1.853156 0.000000 4 C 1.379019 2.163955 2.151795 0.000000 5 H 2.148262 3.114793 2.475023 1.101600 0.000000 6 C 2.421538 2.739249 3.412527 1.397782 2.154246 7 H 3.400771 3.827534 4.293172 2.154246 2.451921 8 C 2.834599 2.631128 3.928338 2.421538 3.400771 9 H 2.631128 2.018042 3.682695 2.739249 3.827534 10 H 3.928338 3.682695 5.018753 3.412527 4.293172 11 C 2.092843 2.225533 2.607621 2.695434 3.454403 12 H 2.435737 2.261070 2.685570 3.438747 4.212643 13 H 2.214953 2.801597 2.444161 2.576301 3.001526 14 C 2.884332 2.785241 3.711400 3.034457 3.916689 15 H 3.465686 3.592659 4.307377 3.184475 3.892934 16 H 3.606285 3.185524 4.442336 3.913122 4.885083 6 7 8 9 10 6 C 0.000000 7 H 1.101600 0.000000 8 C 1.379019 2.148262 0.000000 9 H 2.163955 3.114793 1.096583 0.000000 10 H 2.151795 2.475023 1.098037 1.853156 0.000000 11 C 3.034457 3.916689 2.884332 2.785241 3.711400 12 H 3.913122 4.885083 3.606285 3.185524 4.442336 13 H 3.184475 3.892934 3.465686 3.592659 4.307377 14 C 2.695434 3.454403 2.092843 2.225533 2.607621 15 H 2.576301 3.001526 2.214953 2.801597 2.444161 16 H 3.438747 4.212643 2.435737 2.261070 2.685570 11 12 13 14 15 11 C 0.000000 12 H 1.098406 0.000000 13 H 1.094470 1.861934 0.000000 14 C 1.389748 2.161942 2.163628 0.000000 15 H 2.163628 3.117801 2.506513 1.094470 0.000000 16 H 2.161942 2.495054 3.117801 1.098406 1.861934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619424 0.057375 1.417300 2 1 0 -1.055295 0.977059 1.009021 3 1 0 -0.506877 0.037719 2.509377 4 6 0 -0.619424 -1.119733 0.698891 5 1 0 -0.490927 -2.078487 1.225961 6 6 0 -0.619424 -1.119733 -0.698891 7 1 0 -0.490927 -2.078487 -1.225961 8 6 0 -0.619424 0.057375 -1.417300 9 1 0 -1.055295 0.977059 -1.009021 10 1 0 -0.506877 0.037719 -2.509377 11 6 0 1.147112 0.916120 0.694874 12 1 0 1.014240 1.856022 1.247527 13 1 0 1.589272 0.085117 1.253257 14 6 0 1.147112 0.916120 -0.694874 15 1 0 1.589272 0.085117 -1.253257 16 1 0 1.014240 1.856022 -1.247527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4108147 3.9401113 2.4666623 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.7832328940 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.008001 Ang= 0.92 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=3.32D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.117921118560 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005308992 -0.005684145 0.000119632 2 1 -0.007733999 -0.003654239 0.001621327 3 1 0.000840550 0.001324245 0.000064862 4 6 -0.001655454 -0.002993671 0.002803392 5 1 0.000465915 0.000131666 -0.000194438 6 6 -0.001655454 -0.002993671 -0.002803392 7 1 0.000465915 0.000131666 0.000194438 8 6 -0.005308992 -0.005684145 -0.000119632 9 1 -0.007733999 -0.003654239 -0.001621327 10 1 0.000840550 0.001324245 -0.000064862 11 6 0.004753955 0.003265434 -0.013853504 12 1 -0.000001800 0.000333261 -0.000020642 13 1 0.008639825 0.007277448 0.000615309 14 6 0.004753955 0.003265434 0.013853504 15 1 0.008639825 0.007277448 -0.000615309 16 1 -0.000001800 0.000333261 0.000020642 ------------------------------------------------------------------- Cartesian Forces: Max 0.013853504 RMS 0.004618283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011171787 RMS 0.002206872 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- -0.14341 0.00455 0.00888 0.00942 0.01193 Eigenvalues --- 0.01581 0.01700 0.01733 0.01775 0.01893 Eigenvalues --- 0.02083 0.02637 0.02888 0.03117 0.03550 Eigenvalues --- 0.04058 0.04669 0.05064 0.05896 0.06519 Eigenvalues --- 0.06646 0.07599 0.07780 0.08449 0.13070 Eigenvalues --- 0.13595 0.15948 0.17894 0.26830 0.27481 Eigenvalues --- 0.29518 0.35314 0.37541 0.39944 0.40606 Eigenvalues --- 0.40737 0.41303 0.41394 0.41760 0.77345 Eigenvalues --- 0.84245 1.24821 Eigenvectors required to have negative eigenvalues: R16 A3 A18 R13 R5 1 -0.38163 -0.20390 -0.20390 0.20340 0.20340 A29 A22 A34 A27 R4 1 -0.20195 -0.20195 0.20131 0.20131 0.20110 RFO step: Lambda0=8.347069188D-04 Lambda=-9.17879189D-03. 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)= 0.02578319 RMS(Int)= 0.00061029 Iteration 2 RMS(Cart)= 0.00063313 RMS(Int)= 0.00022464 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022464 ClnCor: largest displacement from symmetrization is 8.50D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07224 0.00139 0.00000 -0.00112 -0.00128 2.07096 R2 2.07499 0.00021 0.00000 0.00074 0.00074 2.07572 R3 2.60597 0.00119 0.00000 0.00431 0.00442 2.61039 R4 4.18566 0.00959 0.00000 0.14465 0.14457 4.33022 R5 4.20565 0.00778 0.00000 0.11183 0.11191 4.31756 R6 2.08172 0.00011 0.00000 -0.00040 -0.00040 2.08132 R7 2.64142 0.00233 0.00000 0.01120 0.01142 2.65284 R8 2.08172 0.00011 0.00000 -0.00040 -0.00040 2.08132 R9 2.60597 0.00119 0.00000 0.00431 0.00442 2.61039 R10 2.07224 0.00139 0.00000 -0.00112 -0.00128 2.07096 R11 2.07499 0.00021 0.00000 0.00074 0.00074 2.07572 R12 4.18566 0.00959 0.00000 0.14465 0.14457 4.33022 R13 4.20565 0.00778 0.00000 0.11183 0.11191 4.31756 R14 2.07569 0.00019 0.00000 0.00115 0.00115 2.07683 R15 2.06825 0.00169 0.00000 0.00042 0.00046 2.06871 R16 2.62624 -0.01117 0.00000 -0.00536 -0.00558 2.62066 R17 2.06825 0.00169 0.00000 0.00042 0.00046 2.06871 R18 2.07569 0.00019 0.00000 0.00115 0.00115 2.07683 A1 2.01092 -0.00026 0.00000 -0.00461 -0.00439 2.00653 A2 2.11990 0.00002 0.00000 0.00047 0.00013 2.12003 A3 1.93722 -0.00094 0.00000 0.03774 0.03767 1.97489 A4 2.09769 0.00019 0.00000 0.00076 0.00084 2.09853 A5 1.54247 -0.00048 0.00000 -0.02718 -0.02707 1.51540 A6 1.54290 0.00153 0.00000 -0.00155 -0.00162 1.54128 A7 1.19849 0.00082 0.00000 -0.04022 -0.04043 1.15806 A8 2.08707 0.00075 0.00000 0.00203 0.00194 2.08901 A9 2.11877 -0.00099 0.00000 -0.00393 -0.00420 2.11457 A10 2.06969 0.00008 0.00000 -0.00176 -0.00185 2.06785 A11 2.06969 0.00008 0.00000 -0.00176 -0.00185 2.06785 A12 2.11877 -0.00099 0.00000 -0.00393 -0.00420 2.11457 A13 2.08707 0.00075 0.00000 0.00203 0.00194 2.08901 A14 2.11990 0.00002 0.00000 0.00047 0.00013 2.12003 A15 2.09769 0.00019 0.00000 0.00076 0.00084 2.09853 A16 1.54290 0.00153 0.00000 -0.00155 -0.00162 1.54128 A17 2.01092 -0.00026 0.00000 -0.00461 -0.00439 2.00653 A18 1.93722 -0.00094 0.00000 0.03774 0.03767 1.97489 A19 1.54247 -0.00048 0.00000 -0.02718 -0.02707 1.51540 A20 1.19849 0.00082 0.00000 -0.04022 -0.04043 1.15806 A21 1.35496 -0.00031 0.00000 -0.02909 -0.02915 1.32581 A22 1.92684 0.00003 0.00000 0.05667 0.05702 1.98386 A23 1.71243 0.00072 0.00000 0.00380 0.00379 1.71621 A24 2.02849 -0.00026 0.00000 0.00903 0.00919 2.03768 A25 2.09803 -0.00045 0.00000 -0.00013 -0.00011 2.09791 A26 2.10620 0.00046 0.00000 -0.01943 -0.02019 2.08601 A27 1.20728 0.00002 0.00000 -0.05443 -0.05453 1.15276 A28 1.71243 0.00072 0.00000 0.00380 0.00379 1.71621 A29 1.92684 0.00003 0.00000 0.05667 0.05702 1.98386 A30 1.35496 -0.00031 0.00000 -0.02909 -0.02915 1.32581 A31 2.10620 0.00046 0.00000 -0.01943 -0.02019 2.08601 A32 2.09803 -0.00045 0.00000 -0.00013 -0.00011 2.09791 A33 2.02849 -0.00026 0.00000 0.00903 0.00919 2.03768 A34 1.20728 0.00002 0.00000 -0.05443 -0.05453 1.15276 D1 1.80241 -0.00108 0.00000 -0.01479 -0.01484 1.78757 D2 -1.68804 -0.00119 0.00000 -0.02506 -0.02504 -1.71309 D3 0.08389 0.00012 0.00000 -0.00028 -0.00017 0.08372 D4 -2.79138 0.00018 0.00000 0.01823 0.01816 -2.77322 D5 0.48475 0.00158 0.00000 0.05038 0.05031 0.53506 D6 -0.01567 -0.00002 0.00000 0.00641 0.00640 -0.00927 D7 -3.02273 0.00137 0.00000 0.03856 0.03855 -2.98418 D8 1.50609 0.00030 0.00000 -0.02602 -0.02599 1.48010 D9 -1.50097 0.00170 0.00000 0.00613 0.00617 -1.49480 D10 -0.17064 -0.00048 0.00000 -0.00484 -0.00521 -0.17585 D11 -2.20334 0.00015 0.00000 0.00540 0.00551 -2.19783 D12 1.98078 0.00001 0.00000 0.00323 0.00299 1.98377 D13 -2.15326 -0.00019 0.00000 -0.00275 -0.00242 -2.15568 D14 -0.16973 -0.00056 0.00000 -0.00645 -0.00692 -0.17664 D15 2.04814 0.00040 0.00000 -0.00079 -0.00059 2.04755 D16 3.00836 -0.00133 0.00000 -0.03155 -0.03149 2.97687 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.00836 0.00133 0.00000 0.03155 0.03149 -2.97687 D20 -0.48475 -0.00158 0.00000 -0.05038 -0.05031 -0.53506 D21 3.02273 -0.00137 0.00000 -0.03856 -0.03855 2.98418 D22 1.50097 -0.00170 0.00000 -0.00613 -0.00617 1.49480 D23 2.79138 -0.00018 0.00000 -0.01823 -0.01816 2.77322 D24 0.01567 0.00002 0.00000 -0.00641 -0.00640 0.00927 D25 -1.50609 -0.00030 0.00000 0.02602 0.02599 -1.48010 D26 1.68804 0.00119 0.00000 0.02506 0.02504 1.71309 D27 -1.80241 0.00108 0.00000 0.01479 0.01484 -1.78757 D28 -0.08389 -0.00012 0.00000 0.00028 0.00017 -0.08372 D29 -1.98078 -0.00001 0.00000 -0.00323 -0.00299 -1.98377 D30 0.17064 0.00048 0.00000 0.00484 0.00521 0.17585 D31 2.20334 -0.00015 0.00000 -0.00540 -0.00551 2.19783 D32 -2.04814 -0.00040 0.00000 0.00079 0.00059 -2.04755 D33 0.16973 0.00056 0.00000 0.00645 0.00692 0.17664 D34 2.15326 0.00019 0.00000 0.00275 0.00242 2.15568 D35 0.08344 0.00017 0.00000 0.00063 0.00090 0.08434 D36 1.58266 -0.00027 0.00000 -0.00373 -0.00323 1.57943 D37 -1.89420 -0.00113 0.00000 -0.03730 -0.03672 -1.93092 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.08744 -0.00083 0.00000 -0.06491 -0.06469 -2.15213 D40 1.40270 0.00002 0.00000 -0.03154 -0.03161 1.37109 D41 -1.40270 -0.00002 0.00000 0.03154 0.03161 -1.37109 D42 2.79305 -0.00085 0.00000 -0.03337 -0.03308 2.75996 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.08744 0.00083 0.00000 0.06491 0.06469 2.15213 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.79305 0.00085 0.00000 0.03337 0.03308 -2.75996 D47 -0.08344 -0.00017 0.00000 -0.00063 -0.00090 -0.08434 D48 1.89420 0.00113 0.00000 0.03730 0.03672 1.93092 D49 -1.58266 0.00027 0.00000 0.00373 0.00323 -1.57943 Item Value Threshold Converged? Maximum Force 0.011172 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.092209 0.001800 NO RMS Displacement 0.025932 0.001200 NO Predicted change in Energy=-4.126250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547803 -0.509277 1.416582 2 1 0 -1.471309 -0.068389 1.024462 3 1 0 -0.421655 -0.429578 2.504826 4 6 0 0.159027 -1.456796 0.701911 5 1 0 0.857302 -2.127356 1.227092 6 6 0 0.159027 -1.456796 -0.701911 7 1 0 0.857302 -2.127356 -1.227092 8 6 0 -0.547803 -0.509277 -1.416582 9 1 0 -1.471309 -0.068389 -1.024462 10 1 0 -0.421655 -0.429578 -2.504826 11 6 0 0.377711 1.232234 0.693397 12 1 0 -0.312023 1.885268 1.246246 13 1 0 1.263612 0.882039 1.232783 14 6 0 0.377711 1.232234 -0.693397 15 1 0 1.263612 0.882039 -1.232783 16 1 0 -0.312023 1.885268 -1.246246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095903 0.000000 3 H 1.098426 1.850326 0.000000 4 C 1.381360 2.165573 2.154731 0.000000 5 H 2.151373 3.114937 2.480077 1.101387 0.000000 6 C 2.425988 2.750643 3.416948 1.403823 2.158308 7 H 3.403162 3.838134 4.294810 2.158308 2.454185 8 C 2.833164 2.646874 3.924246 2.425988 3.403162 9 H 2.646874 2.048925 3.699744 2.750643 3.838134 10 H 3.924246 3.699744 5.009652 3.416948 4.294810 11 C 2.100579 2.284753 2.584933 2.697920 3.435357 12 H 2.412146 2.282523 2.637149 3.418710 4.179574 13 H 2.291455 2.902844 2.485670 2.640469 3.036705 14 C 2.888156 2.839284 3.691779 3.037365 3.899375 15 H 3.498016 3.671276 4.304670 3.230062 3.908009 16 H 3.588884 3.211984 4.409203 3.896998 4.856529 6 7 8 9 10 6 C 0.000000 7 H 1.101387 0.000000 8 C 1.381360 2.151373 0.000000 9 H 2.165573 3.114937 1.095903 0.000000 10 H 2.154731 2.480077 1.098426 1.850326 0.000000 11 C 3.037365 3.899375 2.888156 2.839284 3.691779 12 H 3.896998 4.856529 3.588884 3.211984 4.409203 13 H 3.230062 3.908009 3.498016 3.671276 4.304670 14 C 2.697920 3.435357 2.100579 2.284753 2.584933 15 H 2.640469 3.036705 2.291455 2.902844 2.485670 16 H 3.418710 4.179574 2.412146 2.282523 2.637149 11 12 13 14 15 11 C 0.000000 12 H 1.099012 0.000000 13 H 1.094713 1.867960 0.000000 14 C 1.386794 2.159722 2.148867 0.000000 15 H 2.148867 3.103978 2.465566 1.094713 0.000000 16 H 2.159722 2.492492 3.103978 1.099012 1.867960 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513216 -0.366820 1.416582 2 1 0 -1.469421 -0.002240 1.024462 3 1 0 -0.393944 -0.277159 2.504826 4 6 0 0.268090 -1.253928 0.701911 5 1 0 1.018421 -1.865682 1.227092 6 6 0 0.268090 -1.253928 -0.701911 7 1 0 1.018421 -1.865682 -1.227092 8 6 0 -0.513216 -0.366820 -1.416582 9 1 0 -1.469421 -0.002240 -1.024462 10 1 0 -0.393944 -0.277159 -2.504826 11 6 0 0.268090 1.443979 0.693397 12 1 0 -0.472306 2.038957 1.246246 13 1 0 1.179462 1.166744 1.232783 14 6 0 0.268090 1.443979 -0.693397 15 1 0 1.179462 1.166744 -1.232783 16 1 0 -0.472306 2.038957 -1.246246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3871250 3.9168357 2.4669234 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.5749228636 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.935839 0.000000 0.000000 -0.352429 Ang= -41.27 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=2.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.113936879570 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000716887 -0.003996669 -0.000682803 2 1 -0.005834819 -0.001843437 0.000392995 3 1 0.000450212 0.000249049 0.000052914 4 6 -0.001347296 -0.000225492 -0.004560934 5 1 -0.000147699 -0.000185246 -0.000263395 6 6 -0.001347296 -0.000225492 0.004560934 7 1 -0.000147699 -0.000185246 0.000263395 8 6 -0.000716887 -0.003996669 0.000682803 9 1 -0.005834819 -0.001843437 -0.000392995 10 1 0.000450212 0.000249049 -0.000052914 11 6 0.001489025 0.001199703 -0.008178529 12 1 0.000688675 0.000230173 0.000326182 13 1 0.005418789 0.004571919 0.002280485 14 6 0.001489025 0.001199703 0.008178529 15 1 0.005418789 0.004571919 -0.002280485 16 1 0.000688675 0.000230173 -0.000326182 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178529 RMS 0.002917314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399814 RMS 0.001355866 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.14250 0.00453 0.00884 0.00939 0.01185 Eigenvalues --- 0.01620 0.01671 0.01726 0.01887 0.01900 Eigenvalues --- 0.02140 0.02632 0.02861 0.03133 0.03232 Eigenvalues --- 0.03993 0.04767 0.04994 0.05841 0.06446 Eigenvalues --- 0.06580 0.07524 0.07719 0.08353 0.12979 Eigenvalues --- 0.13451 0.15891 0.17799 0.26774 0.26987 Eigenvalues --- 0.29146 0.35215 0.37563 0.39931 0.40594 Eigenvalues --- 0.40733 0.41281 0.41387 0.41757 0.77305 Eigenvalues --- 0.84085 1.24888 Eigenvectors required to have negative eigenvalues: R16 R4 R12 R13 R5 1 -0.38238 0.20962 0.20962 0.20868 0.20868 A3 A18 A29 A22 A7 1 -0.20194 -0.20194 -0.20045 -0.20045 0.19878 RFO step: Lambda0=2.029876340D-04 Lambda=-3.97901868D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.02631041 RMS(Int)= 0.00074432 Iteration 2 RMS(Cart)= 0.00075164 RMS(Int)= 0.00044526 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00044526 ClnCor: largest displacement from symmetrization is 1.76D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07096 0.00207 0.00000 0.00898 0.00904 2.08000 R2 2.07572 0.00012 0.00000 -0.00003 -0.00003 2.07570 R3 2.61039 -0.00069 0.00000 -0.00301 -0.00335 2.60704 R4 4.33022 0.00533 0.00000 0.13451 0.13421 4.46443 R5 4.31756 0.00432 0.00000 0.12372 0.12404 4.44160 R6 2.08132 -0.00011 0.00000 -0.00007 -0.00007 2.08125 R7 2.65284 -0.00523 0.00000 -0.00336 -0.00402 2.64882 R8 2.08132 -0.00011 0.00000 -0.00007 -0.00007 2.08125 R9 2.61039 -0.00069 0.00000 -0.00301 -0.00335 2.60704 R10 2.07096 0.00207 0.00000 0.00898 0.00904 2.08000 R11 2.07572 0.00012 0.00000 -0.00003 -0.00003 2.07570 R12 4.33022 0.00533 0.00000 0.13451 0.13421 4.46443 R13 4.31756 0.00432 0.00000 0.12372 0.12404 4.44160 R14 2.07683 -0.00013 0.00000 0.00139 0.00139 2.07822 R15 2.06871 0.00193 0.00000 0.00964 0.00998 2.07868 R16 2.62066 -0.00540 0.00000 -0.00693 -0.00626 2.61440 R17 2.06871 0.00193 0.00000 0.00964 0.00998 2.07868 R18 2.07683 -0.00013 0.00000 0.00139 0.00139 2.07822 A1 2.00653 0.00013 0.00000 0.00113 0.00130 2.00783 A2 2.12003 -0.00054 0.00000 -0.01181 -0.01213 2.10790 A3 1.97489 -0.00026 0.00000 0.04120 0.04102 2.01591 A4 2.09853 0.00019 0.00000 0.00181 0.00162 2.10015 A5 1.51540 -0.00059 0.00000 -0.03103 -0.03088 1.48451 A6 1.54128 0.00143 0.00000 0.01371 0.01381 1.55509 A7 1.15806 0.00008 0.00000 -0.04417 -0.04408 1.11399 A8 2.08901 0.00029 0.00000 0.00498 0.00530 2.09431 A9 2.11457 0.00001 0.00000 -0.00957 -0.01028 2.10429 A10 2.06785 -0.00030 0.00000 0.00317 0.00350 2.07135 A11 2.06785 -0.00030 0.00000 0.00317 0.00350 2.07135 A12 2.11457 0.00001 0.00000 -0.00957 -0.01028 2.10429 A13 2.08901 0.00029 0.00000 0.00498 0.00530 2.09431 A14 2.12003 -0.00054 0.00000 -0.01181 -0.01213 2.10790 A15 2.09853 0.00019 0.00000 0.00181 0.00162 2.10015 A16 1.54128 0.00143 0.00000 0.01371 0.01381 1.55509 A17 2.00653 0.00013 0.00000 0.00113 0.00130 2.00783 A18 1.97489 -0.00026 0.00000 0.04120 0.04102 2.01591 A19 1.51540 -0.00059 0.00000 -0.03103 -0.03088 1.48451 A20 1.15806 0.00008 0.00000 -0.04417 -0.04408 1.11399 A21 1.32581 0.00018 0.00000 -0.01402 -0.01359 1.31223 A22 1.98386 0.00042 0.00000 0.04791 0.04739 2.03125 A23 1.71621 -0.00048 0.00000 -0.01056 -0.01085 1.70536 A24 2.03768 -0.00082 0.00000 -0.02684 -0.02660 2.01108 A25 2.09791 0.00014 0.00000 -0.00570 -0.00607 2.09184 A26 2.08601 0.00060 0.00000 0.02046 0.01992 2.10593 A27 1.15276 -0.00034 0.00000 -0.04884 -0.04847 1.10429 A28 1.71621 -0.00048 0.00000 -0.01056 -0.01085 1.70536 A29 1.98386 0.00042 0.00000 0.04791 0.04739 2.03125 A30 1.32581 0.00018 0.00000 -0.01402 -0.01359 1.31223 A31 2.08601 0.00060 0.00000 0.02046 0.01992 2.10593 A32 2.09791 0.00014 0.00000 -0.00570 -0.00607 2.09184 A33 2.03768 -0.00082 0.00000 -0.02684 -0.02660 2.01108 A34 1.15276 -0.00034 0.00000 -0.04884 -0.04847 1.10429 D1 1.78757 -0.00052 0.00000 -0.00378 -0.00400 1.78358 D2 -1.71309 -0.00110 0.00000 -0.02956 -0.02966 -1.74274 D3 0.08372 0.00027 0.00000 0.01145 0.01131 0.09504 D4 -2.77322 0.00052 0.00000 0.03410 0.03387 -2.73935 D5 0.53506 0.00062 0.00000 0.04376 0.04352 0.57858 D6 -0.00927 -0.00011 0.00000 0.00664 0.00659 -0.00268 D7 -2.98418 -0.00001 0.00000 0.01631 0.01623 -2.96794 D8 1.48010 0.00003 0.00000 -0.02144 -0.02125 1.45885 D9 -1.49480 0.00013 0.00000 -0.01178 -0.01160 -1.50641 D10 -0.17585 -0.00061 0.00000 -0.02893 -0.02933 -0.20518 D11 -2.19783 -0.00045 0.00000 -0.02226 -0.02201 -2.21985 D12 1.98377 -0.00057 0.00000 -0.02503 -0.02442 1.95935 D13 -2.15568 0.00020 0.00000 0.00886 0.00884 -2.14684 D14 -0.17664 -0.00067 0.00000 -0.02968 -0.03016 -0.20680 D15 2.04755 -0.00005 0.00000 0.01297 0.01301 2.06057 D16 2.97687 -0.00005 0.00000 -0.00936 -0.00933 2.96754 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.97687 0.00005 0.00000 0.00936 0.00933 -2.96754 D20 -0.53506 -0.00062 0.00000 -0.04376 -0.04352 -0.57858 D21 2.98418 0.00001 0.00000 -0.01631 -0.01623 2.96794 D22 1.49480 -0.00013 0.00000 0.01178 0.01160 1.50641 D23 2.77322 -0.00052 0.00000 -0.03410 -0.03387 2.73935 D24 0.00927 0.00011 0.00000 -0.00664 -0.00659 0.00268 D25 -1.48010 -0.00003 0.00000 0.02144 0.02125 -1.45885 D26 1.71309 0.00110 0.00000 0.02956 0.02966 1.74274 D27 -1.78757 0.00052 0.00000 0.00378 0.00400 -1.78358 D28 -0.08372 -0.00027 0.00000 -0.01145 -0.01131 -0.09504 D29 -1.98377 0.00057 0.00000 0.02503 0.02442 -1.95935 D30 0.17585 0.00061 0.00000 0.02893 0.02933 0.20518 D31 2.19783 0.00045 0.00000 0.02226 0.02201 2.21985 D32 -2.04755 0.00005 0.00000 -0.01297 -0.01301 -2.06057 D33 0.17664 0.00067 0.00000 0.02968 0.03016 0.20680 D34 2.15568 -0.00020 0.00000 -0.00886 -0.00884 2.14684 D35 0.08434 0.00032 0.00000 0.01199 0.01194 0.09628 D36 1.57943 0.00040 0.00000 0.00717 0.00572 1.58515 D37 -1.93092 0.00017 0.00000 -0.02898 -0.03080 -1.96172 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.15213 -0.00049 0.00000 -0.06401 -0.06410 -2.21623 D40 1.37109 -0.00006 0.00000 -0.02236 -0.02191 1.34918 D41 -1.37109 0.00006 0.00000 0.02236 0.02191 -1.34918 D42 2.75996 -0.00043 0.00000 -0.04165 -0.04219 2.71778 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.15213 0.00049 0.00000 0.06401 0.06410 2.21623 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.75996 0.00043 0.00000 0.04165 0.04219 -2.71778 D47 -0.08434 -0.00032 0.00000 -0.01199 -0.01194 -0.09628 D48 1.93092 -0.00017 0.00000 0.02898 0.03080 1.96172 D49 -1.57943 -0.00040 0.00000 -0.00717 -0.00572 -1.58515 Item Value Threshold Converged? Maximum Force 0.005400 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.097909 0.001800 NO RMS Displacement 0.026557 0.001200 NO Predicted change in Energy=-2.090865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560819 -0.511241 1.402431 2 1 0 -1.505870 -0.108650 1.007072 3 1 0 -0.431096 -0.411183 2.488557 4 6 0 0.149060 -1.463666 0.700847 5 1 0 0.851919 -2.126683 1.229399 6 6 0 0.149060 -1.463666 -0.700847 7 1 0 0.851919 -2.126683 -1.229399 8 6 0 -0.560819 -0.511241 -1.402431 9 1 0 -1.505870 -0.108650 -1.007072 10 1 0 -0.431096 -0.411183 -2.488557 11 6 0 0.402406 1.226788 0.691740 12 1 0 -0.302868 1.868929 1.239176 13 1 0 1.302131 0.933850 1.252691 14 6 0 0.402406 1.226788 -0.691740 15 1 0 1.302131 0.933850 -1.252691 16 1 0 -0.302868 1.868929 -1.239176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100686 0.000000 3 H 1.098411 1.855117 0.000000 4 C 1.379588 2.160702 2.154114 0.000000 5 H 2.153003 3.111439 2.484863 1.101349 0.000000 6 C 2.415538 2.737124 3.408313 1.401694 2.158577 7 H 3.395882 3.825367 4.290952 2.158577 2.458799 8 C 2.804863 2.619334 3.894436 2.415538 3.395882 9 H 2.619334 2.014145 3.669617 2.737124 3.825367 10 H 3.894436 3.669617 4.977113 3.408313 4.290952 11 C 2.110362 2.350392 2.570257 2.702371 3.425917 12 H 2.399667 2.326350 2.603134 3.405911 4.159152 13 H 2.362476 3.005329 2.518046 2.717018 3.093557 14 C 2.886884 2.882858 3.673140 3.040070 3.890836 15 H 3.550851 3.752093 4.337064 3.300601 3.966147 16 H 3.565086 3.225471 4.371652 3.882540 4.836560 6 7 8 9 10 6 C 0.000000 7 H 1.101349 0.000000 8 C 1.379588 2.153003 0.000000 9 H 2.160702 3.111439 1.100686 0.000000 10 H 2.154114 2.484863 1.098411 1.855117 0.000000 11 C 3.040070 3.890836 2.886884 2.882858 3.673140 12 H 3.882540 4.836560 3.565086 3.225471 4.371652 13 H 3.300601 3.966147 3.550851 3.752093 4.337064 14 C 2.702371 3.425917 2.110362 2.350392 2.570257 15 H 2.717018 3.093557 2.362476 3.005329 2.518046 16 H 3.405911 4.159152 2.399667 2.326350 2.603134 11 12 13 14 15 11 C 0.000000 12 H 1.099747 0.000000 13 H 1.099992 1.857573 0.000000 14 C 1.383480 2.153646 2.162436 0.000000 15 H 2.162436 3.108021 2.505381 1.099992 0.000000 16 H 2.153646 2.478352 3.108021 1.099747 1.857573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521937 -0.373450 1.402431 2 1 0 -1.500568 -0.061230 1.007072 3 1 0 -0.402166 -0.261671 2.488557 4 6 0 0.274105 -1.255129 0.700847 5 1 0 1.036026 -1.849333 1.229399 6 6 0 0.274105 -1.255129 -0.700847 7 1 0 1.036026 -1.849333 -1.229399 8 6 0 -0.521937 -0.373450 -1.402431 9 1 0 -1.500568 -0.061230 -1.007072 10 1 0 -0.402166 -0.261671 -2.488557 11 6 0 0.274105 1.447226 0.691740 12 1 0 -0.488263 2.020420 1.239176 13 1 0 1.197330 1.239928 1.252691 14 6 0 0.274105 1.447226 -0.691740 15 1 0 1.197330 1.239928 -1.252691 16 1 0 -0.488263 2.020420 -1.239176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4055921 3.8793661 2.4752112 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.4566621965 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002943 Ang= -0.34 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=1.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.112029957519 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001987245 0.000753335 0.001821582 2 1 -0.001275684 -0.000118373 0.001584269 3 1 -0.000018234 -0.000035459 0.000158985 4 6 0.001437374 -0.002151748 -0.004435910 5 1 -0.000164339 -0.000111392 -0.000220684 6 6 0.001437374 -0.002151748 0.004435910 7 1 -0.000164339 -0.000111392 0.000220684 8 6 -0.001987245 0.000753335 -0.001821582 9 1 -0.001275684 -0.000118373 -0.001584269 10 1 -0.000018234 -0.000035459 -0.000158985 11 6 0.001162514 -0.000291933 -0.000808841 12 1 -0.000185873 0.000208476 0.000176615 13 1 0.001031486 0.001747095 -0.001078398 14 6 0.001162514 -0.000291933 0.000808841 15 1 0.001031486 0.001747095 0.001078398 16 1 -0.000185873 0.000208476 -0.000176615 ------------------------------------------------------------------- Cartesian Forces: Max 0.004435910 RMS 0.001383742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316821 RMS 0.000770634 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14217 0.00451 0.00877 0.00937 0.01179 Eigenvalues --- 0.01369 0.01661 0.01719 0.01741 0.01881 Eigenvalues --- 0.02118 0.02623 0.02831 0.03153 0.03379 Eigenvalues --- 0.03903 0.04926 0.04955 0.05821 0.06364 Eigenvalues --- 0.06508 0.07565 0.07657 0.08224 0.12949 Eigenvalues --- 0.13391 0.15849 0.17759 0.26478 0.26727 Eigenvalues --- 0.28760 0.35094 0.37571 0.39915 0.40570 Eigenvalues --- 0.40732 0.41255 0.41381 0.41737 0.77391 Eigenvalues --- 0.83933 1.24757 Eigenvectors required to have negative eigenvalues: R16 R4 R12 R13 R5 1 -0.38441 0.21134 0.21134 0.20981 0.20981 A3 A18 A29 A22 A7 1 -0.20093 -0.20093 -0.20011 -0.20011 0.19800 RFO step: Lambda0=7.832871726D-06 Lambda=-1.01357035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02543631 RMS(Int)= 0.00059208 Iteration 2 RMS(Cart)= 0.00052936 RMS(Int)= 0.00024741 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00024741 ClnCor: largest displacement from symmetrization is 6.58D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08000 0.00011 0.00000 -0.00216 -0.00224 2.07776 R2 2.07570 0.00015 0.00000 0.00130 0.00130 2.07700 R3 2.60704 0.00332 0.00000 0.00549 0.00568 2.61273 R4 4.46443 0.00154 0.00000 0.09401 0.09404 4.55847 R5 4.44160 0.00119 0.00000 0.05835 0.05828 4.49988 R6 2.08125 -0.00014 0.00000 0.00092 0.00092 2.08217 R7 2.64882 -0.00249 0.00000 0.00254 0.00292 2.65173 R8 2.08125 -0.00014 0.00000 0.00092 0.00092 2.08217 R9 2.60704 0.00332 0.00000 0.00549 0.00568 2.61273 R10 2.08000 0.00011 0.00000 -0.00216 -0.00224 2.07776 R11 2.07570 0.00015 0.00000 0.00130 0.00130 2.07700 R12 4.46443 0.00154 0.00000 0.09401 0.09404 4.55847 R13 4.44160 0.00119 0.00000 0.05835 0.05828 4.49988 R14 2.07822 0.00033 0.00000 0.00035 0.00035 2.07857 R15 2.07868 -0.00035 0.00000 -0.00227 -0.00236 2.07633 R16 2.61440 -0.00031 0.00000 0.00513 0.00476 2.61916 R17 2.07868 -0.00035 0.00000 -0.00227 -0.00236 2.07633 R18 2.07822 0.00033 0.00000 0.00035 0.00035 2.07857 A1 2.00783 -0.00025 0.00000 -0.00889 -0.00886 1.99897 A2 2.10790 0.00024 0.00000 0.01466 0.01450 2.12240 A3 2.01591 -0.00043 0.00000 0.00984 0.00988 2.02579 A4 2.10015 0.00004 0.00000 -0.00596 -0.00581 2.09434 A5 1.48451 0.00057 0.00000 -0.00344 -0.00338 1.48114 A6 1.55509 -0.00018 0.00000 -0.00825 -0.00841 1.54668 A7 1.11399 0.00026 0.00000 -0.01527 -0.01553 1.09846 A8 2.09431 -0.00026 0.00000 -0.00881 -0.00887 2.08544 A9 2.10429 0.00097 0.00000 0.01580 0.01590 2.12019 A10 2.07135 -0.00079 0.00000 -0.00854 -0.00860 2.06275 A11 2.07135 -0.00079 0.00000 -0.00854 -0.00860 2.06275 A12 2.10429 0.00097 0.00000 0.01580 0.01590 2.12019 A13 2.09431 -0.00026 0.00000 -0.00881 -0.00887 2.08544 A14 2.10790 0.00024 0.00000 0.01466 0.01450 2.12240 A15 2.10015 0.00004 0.00000 -0.00596 -0.00581 2.09434 A16 1.55509 -0.00018 0.00000 -0.00825 -0.00841 1.54668 A17 2.00783 -0.00025 0.00000 -0.00889 -0.00886 1.99897 A18 2.01591 -0.00043 0.00000 0.00984 0.00988 2.02579 A19 1.48451 0.00057 0.00000 -0.00344 -0.00338 1.48114 A20 1.11399 0.00026 0.00000 -0.01527 -0.01553 1.09846 A21 1.31223 -0.00039 0.00000 -0.02775 -0.02775 1.28448 A22 2.03125 0.00001 0.00000 0.03311 0.03361 2.06486 A23 1.70536 0.00118 0.00000 0.02424 0.02418 1.72954 A24 2.01108 0.00032 0.00000 0.01629 0.01629 2.02737 A25 2.09184 0.00073 0.00000 0.00686 0.00701 2.09885 A26 2.10593 -0.00125 0.00000 -0.03375 -0.03422 2.07171 A27 1.10429 0.00012 0.00000 -0.03051 -0.03091 1.07338 A28 1.70536 0.00118 0.00000 0.02424 0.02418 1.72954 A29 2.03125 0.00001 0.00000 0.03311 0.03361 2.06486 A30 1.31223 -0.00039 0.00000 -0.02775 -0.02775 1.28448 A31 2.10593 -0.00125 0.00000 -0.03375 -0.03422 2.07171 A32 2.09184 0.00073 0.00000 0.00686 0.00701 2.09885 A33 2.01108 0.00032 0.00000 0.01629 0.01629 2.02737 A34 1.10429 0.00012 0.00000 -0.03051 -0.03091 1.07338 D1 1.78358 0.00039 0.00000 0.00242 0.00230 1.78588 D2 -1.74274 0.00046 0.00000 0.00026 0.00018 -1.74256 D3 0.09504 0.00006 0.00000 0.00622 0.00608 0.10112 D4 -2.73935 0.00011 0.00000 0.01947 0.01944 -2.71991 D5 0.57858 0.00069 0.00000 0.03056 0.03051 0.60908 D6 -0.00268 0.00012 0.00000 0.01690 0.01689 0.01421 D7 -2.96794 0.00070 0.00000 0.02799 0.02796 -2.93999 D8 1.45885 0.00067 0.00000 0.00851 0.00854 1.46739 D9 -1.50641 0.00125 0.00000 0.01960 0.01961 -1.48680 D10 -0.20518 -0.00024 0.00000 -0.01818 -0.01835 -0.22353 D11 -2.21985 -0.00018 0.00000 -0.00788 -0.00806 -2.22791 D12 1.95935 -0.00019 0.00000 -0.00302 -0.00342 1.95593 D13 -2.14684 -0.00048 0.00000 -0.02410 -0.02399 -2.17083 D14 -0.20680 -0.00029 0.00000 -0.02081 -0.02128 -0.22808 D15 2.06057 -0.00097 0.00000 -0.02544 -0.02513 2.03543 D16 2.96754 -0.00051 0.00000 -0.01101 -0.01100 2.95655 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96754 0.00051 0.00000 0.01101 0.01100 -2.95655 D20 -0.57858 -0.00069 0.00000 -0.03056 -0.03051 -0.60908 D21 2.96794 -0.00070 0.00000 -0.02799 -0.02796 2.93999 D22 1.50641 -0.00125 0.00000 -0.01960 -0.01961 1.48680 D23 2.73935 -0.00011 0.00000 -0.01947 -0.01944 2.71991 D24 0.00268 -0.00012 0.00000 -0.01690 -0.01689 -0.01421 D25 -1.45885 -0.00067 0.00000 -0.00851 -0.00854 -1.46739 D26 1.74274 -0.00046 0.00000 -0.00026 -0.00018 1.74256 D27 -1.78358 -0.00039 0.00000 -0.00242 -0.00230 -1.78588 D28 -0.09504 -0.00006 0.00000 -0.00622 -0.00608 -0.10112 D29 -1.95935 0.00019 0.00000 0.00302 0.00342 -1.95593 D30 0.20518 0.00024 0.00000 0.01818 0.01835 0.22353 D31 2.21985 0.00018 0.00000 0.00788 0.00806 2.22791 D32 -2.06057 0.00097 0.00000 0.02544 0.02513 -2.03543 D33 0.20680 0.00029 0.00000 0.02081 0.02128 0.22808 D34 2.14684 0.00048 0.00000 0.02410 0.02399 2.17083 D35 0.09628 0.00011 0.00000 0.00820 0.00835 0.10462 D36 1.58515 -0.00020 0.00000 -0.00323 -0.00269 1.58246 D37 -1.96172 -0.00052 0.00000 -0.02844 -0.02758 -1.98930 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.21623 -0.00024 0.00000 -0.04323 -0.04278 -2.25901 D40 1.34918 0.00022 0.00000 -0.01841 -0.01842 1.33076 D41 -1.34918 -0.00022 0.00000 0.01841 0.01842 -1.33076 D42 2.71778 -0.00046 0.00000 -0.02482 -0.02436 2.69342 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.21623 0.00024 0.00000 0.04323 0.04278 2.25901 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.71778 0.00046 0.00000 0.02482 0.02436 -2.69342 D47 -0.09628 -0.00011 0.00000 -0.00820 -0.00835 -0.10462 D48 1.96172 0.00052 0.00000 0.02844 0.02758 1.98930 D49 -1.58515 0.00020 0.00000 0.00323 0.00269 -1.58246 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.117829 0.001800 NO RMS Displacement 0.025624 0.001200 NO Predicted change in Energy=-5.343548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.567801 -0.513916 1.423567 2 1 0 -1.529226 -0.114983 1.069425 3 1 0 -0.403649 -0.415316 2.505858 4 6 0 0.133371 -1.461924 0.701619 5 1 0 0.844678 -2.123146 1.222073 6 6 0 0.133371 -1.461924 -0.701619 7 1 0 0.844678 -2.123146 -1.222073 8 6 0 -0.567801 -0.513916 -1.423567 9 1 0 -1.529226 -0.114983 -1.069425 10 1 0 -0.403649 -0.415316 -2.505858 11 6 0 0.403846 1.223599 0.693000 12 1 0 -0.307240 1.853730 1.247203 13 1 0 1.330883 0.960100 1.220646 14 6 0 0.403846 1.223599 -0.693000 15 1 0 1.330883 0.960100 -1.220646 16 1 0 -0.307240 1.853730 -1.247203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099501 0.000000 3 H 1.099101 1.849450 0.000000 4 C 1.382596 2.171120 2.153848 0.000000 5 H 2.150655 3.113107 2.474492 1.101836 0.000000 6 C 2.430386 2.777602 3.416385 1.403237 2.154939 7 H 3.403546 3.862525 4.286313 2.154939 2.444146 8 C 2.847133 2.701572 3.934088 2.430386 3.403546 9 H 2.701572 2.138850 3.760289 2.777602 3.862525 10 H 3.934088 3.760289 5.011716 3.416385 4.286313 11 C 2.120562 2.381232 2.573819 2.699124 3.416864 12 H 2.388460 2.323938 2.596551 3.389006 4.140421 13 H 2.412240 3.059232 2.559715 2.751295 3.121347 14 C 2.905669 2.938488 3.683854 3.038117 3.881049 15 H 3.573455 3.818436 4.334421 3.315922 3.963544 16 H 3.578638 3.276560 4.386722 3.871125 4.820765 6 7 8 9 10 6 C 0.000000 7 H 1.101836 0.000000 8 C 1.382596 2.150655 0.000000 9 H 2.171120 3.113107 1.099501 0.000000 10 H 2.153848 2.474492 1.099101 1.849450 0.000000 11 C 3.038117 3.881049 2.905669 2.938488 3.683854 12 H 3.871125 4.820765 3.578638 3.276560 4.386722 13 H 3.315922 3.963544 3.573455 3.818436 4.334421 14 C 2.699124 3.416864 2.120562 2.381232 2.573819 15 H 2.751295 3.121347 2.412240 3.059232 2.559715 16 H 3.389006 4.140421 2.388460 2.323938 2.596551 11 12 13 14 15 11 C 0.000000 12 H 1.099931 0.000000 13 H 1.098745 1.866207 0.000000 14 C 1.385999 2.160346 2.142631 0.000000 15 H 2.142631 3.093913 2.441292 1.098745 0.000000 16 H 2.160346 2.494405 3.093913 1.099931 1.866207 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521679 -0.378836 1.423567 2 1 0 -1.518242 -0.078255 1.069425 3 1 0 -0.368234 -0.264283 2.505858 4 6 0 0.270963 -1.251809 0.701619 5 1 0 1.044948 -1.838423 1.222073 6 6 0 0.270963 -1.251809 -0.701619 7 1 0 1.044948 -1.838423 -1.222073 8 6 0 -0.521679 -0.378836 -1.423567 9 1 0 -1.518242 -0.078255 -1.069425 10 1 0 -0.368234 -0.264283 -2.505858 11 6 0 0.270963 1.447301 0.693000 12 1 0 -0.499689 2.003002 1.247203 13 1 0 1.219738 1.278025 1.220646 14 6 0 0.270963 1.447301 -0.693000 15 1 0 1.219738 1.278025 -1.220646 16 1 0 -0.499689 2.003002 -1.247203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3338623 3.8788907 2.4550250 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.1333491393 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001742 Ang= -0.20 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=1.49D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111870104835 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001875558 -0.000894228 -0.001583429 2 1 -0.000164593 0.000282070 -0.001056988 3 1 0.000023638 -0.000373542 0.000000396 4 6 -0.001019260 0.000955831 -0.005558394 5 1 -0.000131394 -0.000145768 -0.000202172 6 6 -0.001019260 0.000955831 0.005558394 7 1 -0.000131394 -0.000145768 0.000202172 8 6 0.001875558 -0.000894228 0.001583429 9 1 -0.000164593 0.000282070 0.001056988 10 1 0.000023638 -0.000373542 -0.000000396 11 6 -0.000783887 0.000417930 -0.004064835 12 1 0.000498353 -0.000253079 0.000027543 13 1 -0.000298416 0.000010786 0.002102205 14 6 -0.000783887 0.000417930 0.004064835 15 1 -0.000298416 0.000010786 -0.002102205 16 1 0.000498353 -0.000253079 -0.000027543 ------------------------------------------------------------------- Cartesian Forces: Max 0.005558394 RMS 0.001623395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007035567 RMS 0.000980795 Search for a saddle point. Step number 13 out of a maximum of 100 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 --- -0.14174 0.00451 0.00751 0.00878 0.00935 Eigenvalues --- 0.01173 0.01661 0.01716 0.01827 0.01879 Eigenvalues --- 0.02144 0.02622 0.02813 0.03163 0.03328 Eigenvalues --- 0.03869 0.04878 0.05462 0.06043 0.06320 Eigenvalues --- 0.06503 0.07613 0.07811 0.08183 0.13050 Eigenvalues --- 0.13357 0.15816 0.17736 0.26195 0.26714 Eigenvalues --- 0.28569 0.35025 0.37604 0.39906 0.40560 Eigenvalues --- 0.40737 0.41244 0.41378 0.41729 0.77486 Eigenvalues --- 0.83890 1.25114 Eigenvectors required to have negative eigenvalues: R16 R4 R12 R13 R5 1 0.38350 -0.22416 -0.22416 -0.21746 -0.21746 A3 A18 A29 A22 A7 1 0.19824 0.19824 0.19742 0.19742 -0.19601 RFO step: Lambda0=8.110186688D-06 Lambda=-4.92527632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01482976 RMS(Int)= 0.00024307 Iteration 2 RMS(Cart)= 0.00019753 RMS(Int)= 0.00006611 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006611 ClnCor: largest displacement from symmetrization is 4.84D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07776 0.00068 0.00000 0.00473 0.00474 2.08249 R2 2.07700 -0.00003 0.00000 -0.00026 -0.00026 2.07674 R3 2.61273 -0.00180 0.00000 -0.00292 -0.00296 2.60976 R4 4.55847 -0.00008 0.00000 0.00571 0.00566 4.56414 R5 4.49988 -0.00044 0.00000 0.01342 0.01347 4.51335 R6 2.08217 -0.00009 0.00000 -0.00018 -0.00018 2.08199 R7 2.65173 -0.00704 0.00000 -0.01016 -0.01025 2.64148 R8 2.08217 -0.00009 0.00000 -0.00018 -0.00018 2.08199 R9 2.61273 -0.00180 0.00000 -0.00292 -0.00296 2.60976 R10 2.07776 0.00068 0.00000 0.00473 0.00474 2.08249 R11 2.07700 -0.00003 0.00000 -0.00026 -0.00026 2.07674 R12 4.55847 -0.00008 0.00000 0.00571 0.00566 4.56414 R13 4.49988 -0.00044 0.00000 0.01342 0.01347 4.51335 R14 2.07857 -0.00045 0.00000 0.00096 0.00096 2.07953 R15 2.07633 0.00064 0.00000 0.00442 0.00446 2.08079 R16 2.61916 -0.00330 0.00000 -0.00837 -0.00829 2.61087 R17 2.07633 0.00064 0.00000 0.00442 0.00446 2.08079 R18 2.07857 -0.00045 0.00000 0.00096 0.00096 2.07953 A1 1.99897 0.00039 0.00000 0.00411 0.00410 2.00308 A2 2.12240 -0.00061 0.00000 -0.00896 -0.00902 2.11338 A3 2.02579 -0.00020 0.00000 0.00629 0.00626 2.03205 A4 2.09434 -0.00001 0.00000 -0.00011 -0.00014 2.09420 A5 1.48114 -0.00056 0.00000 -0.01270 -0.01270 1.46844 A6 1.54668 0.00130 0.00000 0.01820 0.01828 1.56496 A7 1.09846 0.00013 0.00000 -0.00738 -0.00740 1.09105 A8 2.08544 0.00043 0.00000 0.00550 0.00551 2.09095 A9 2.12019 -0.00045 0.00000 -0.01021 -0.01025 2.10993 A10 2.06275 0.00013 0.00000 0.00589 0.00590 2.06866 A11 2.06275 0.00013 0.00000 0.00589 0.00590 2.06866 A12 2.12019 -0.00045 0.00000 -0.01021 -0.01025 2.10993 A13 2.08544 0.00043 0.00000 0.00550 0.00551 2.09095 A14 2.12240 -0.00061 0.00000 -0.00896 -0.00902 2.11338 A15 2.09434 -0.00001 0.00000 -0.00011 -0.00014 2.09420 A16 1.54668 0.00130 0.00000 0.01820 0.01828 1.56496 A17 1.99897 0.00039 0.00000 0.00411 0.00410 2.00308 A18 2.02579 -0.00020 0.00000 0.00629 0.00626 2.03205 A19 1.48114 -0.00056 0.00000 -0.01270 -0.01270 1.46844 A20 1.09846 0.00013 0.00000 -0.00738 -0.00740 1.09105 A21 1.28448 0.00046 0.00000 0.00136 0.00133 1.28581 A22 2.06486 0.00003 0.00000 0.00144 0.00132 2.06618 A23 1.72954 -0.00139 0.00000 -0.01254 -0.01256 1.71699 A24 2.02737 -0.00077 0.00000 -0.02291 -0.02287 2.00450 A25 2.09885 -0.00032 0.00000 -0.00891 -0.00893 2.08991 A26 2.07171 0.00137 0.00000 0.03151 0.03151 2.10322 A27 1.07338 -0.00001 0.00000 -0.00403 -0.00402 1.06936 A28 1.72954 -0.00139 0.00000 -0.01254 -0.01256 1.71699 A29 2.06486 0.00003 0.00000 0.00144 0.00132 2.06618 A30 1.28448 0.00046 0.00000 0.00136 0.00133 1.28581 A31 2.07171 0.00137 0.00000 0.03151 0.03151 2.10322 A32 2.09885 -0.00032 0.00000 -0.00891 -0.00893 2.08991 A33 2.02737 -0.00077 0.00000 -0.02291 -0.02287 2.00450 A34 1.07338 -0.00001 0.00000 -0.00403 -0.00402 1.06936 D1 1.78588 -0.00044 0.00000 -0.00090 -0.00092 1.78496 D2 -1.74256 -0.00105 0.00000 -0.01428 -0.01429 -1.75685 D3 0.10112 0.00014 0.00000 0.00920 0.00921 0.11033 D4 -2.71991 0.00020 0.00000 0.01434 0.01429 -2.70561 D5 0.60908 -0.00047 0.00000 0.00628 0.00622 0.61530 D6 0.01421 -0.00036 0.00000 0.00100 0.00100 0.01521 D7 -2.93999 -0.00103 0.00000 -0.00706 -0.00708 -2.94706 D8 1.46739 -0.00025 0.00000 -0.00307 -0.00303 1.46436 D9 -1.48680 -0.00093 0.00000 -0.01112 -0.01111 -1.49791 D10 -0.22353 -0.00023 0.00000 -0.02044 -0.02049 -0.24402 D11 -2.22791 -0.00037 0.00000 -0.01954 -0.01952 -2.24743 D12 1.95593 -0.00025 0.00000 -0.01829 -0.01812 1.93781 D13 -2.17083 0.00040 0.00000 0.00535 0.00534 -2.16549 D14 -0.22808 -0.00027 0.00000 -0.02030 -0.02029 -0.24837 D15 2.03543 0.00039 0.00000 0.01151 0.01149 2.04692 D16 2.95655 0.00070 0.00000 0.00795 0.00796 2.96451 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.95655 -0.00070 0.00000 -0.00795 -0.00796 -2.96451 D20 -0.60908 0.00047 0.00000 -0.00628 -0.00622 -0.61530 D21 2.93999 0.00103 0.00000 0.00706 0.00708 2.94706 D22 1.48680 0.00093 0.00000 0.01112 0.01111 1.49791 D23 2.71991 -0.00020 0.00000 -0.01434 -0.01429 2.70561 D24 -0.01421 0.00036 0.00000 -0.00100 -0.00100 -0.01521 D25 -1.46739 0.00025 0.00000 0.00307 0.00303 -1.46436 D26 1.74256 0.00105 0.00000 0.01428 0.01429 1.75685 D27 -1.78588 0.00044 0.00000 0.00090 0.00092 -1.78496 D28 -0.10112 -0.00014 0.00000 -0.00920 -0.00921 -0.11033 D29 -1.95593 0.00025 0.00000 0.01829 0.01812 -1.93781 D30 0.22353 0.00023 0.00000 0.02044 0.02049 0.24402 D31 2.22791 0.00037 0.00000 0.01954 0.01952 2.24743 D32 -2.03543 -0.00039 0.00000 -0.01151 -0.01149 -2.04692 D33 0.22808 0.00027 0.00000 0.02030 0.02029 0.24837 D34 2.17083 -0.00040 0.00000 -0.00535 -0.00534 2.16549 D35 0.10462 0.00017 0.00000 0.00913 0.00909 0.11372 D36 1.58246 0.00036 0.00000 0.00008 -0.00005 1.58241 D37 -1.98930 0.00091 0.00000 -0.00326 -0.00357 -1.99287 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.25901 0.00023 0.00000 -0.01207 -0.01208 -2.27109 D40 1.33076 -0.00026 0.00000 -0.00566 -0.00559 1.32518 D41 -1.33076 0.00026 0.00000 0.00566 0.00559 -1.32518 D42 2.69342 0.00048 0.00000 -0.00641 -0.00649 2.68692 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.25901 -0.00023 0.00000 0.01207 0.01208 2.27109 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.69342 -0.00048 0.00000 0.00641 0.00649 -2.68692 D47 -0.10462 -0.00017 0.00000 -0.00913 -0.00909 -0.11372 D48 1.98930 -0.00091 0.00000 0.00326 0.00357 1.99287 D49 -1.58246 -0.00036 0.00000 -0.00008 0.00005 -1.58241 Item Value Threshold Converged? Maximum Force 0.007036 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.058030 0.001800 NO RMS Displacement 0.014899 0.001200 NO Predicted change in Energy=-2.457656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565451 -0.512510 1.407920 2 1 0 -1.527921 -0.122945 1.038717 3 1 0 -0.412422 -0.410034 2.491339 4 6 0 0.136516 -1.467381 0.698907 5 1 0 0.838294 -2.134107 1.225039 6 6 0 0.136516 -1.467381 -0.698907 7 1 0 0.838294 -2.134107 -1.225039 8 6 0 -0.565451 -0.512510 -1.407920 9 1 0 -1.527921 -0.122945 -1.038717 10 1 0 -0.412422 -0.410034 -2.491339 11 6 0 0.413102 1.224517 0.690807 12 1 0 -0.306259 1.853351 1.236751 13 1 0 1.329004 0.977253 1.249750 14 6 0 0.413102 1.224517 -0.690807 15 1 0 1.329004 0.977253 -1.249750 16 1 0 -0.306259 1.853351 -1.236751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102008 0.000000 3 H 1.098961 1.853880 0.000000 4 C 1.381027 2.166409 2.152238 0.000000 5 H 2.152562 3.111022 2.477950 1.101740 0.000000 6 C 2.417283 2.756301 3.405435 1.397814 2.153737 7 H 3.395961 3.842959 4.283478 2.153737 2.450078 8 C 2.815841 2.657845 3.903606 2.417283 3.395961 9 H 2.657845 2.077433 3.713226 2.756301 3.842959 10 H 3.903606 3.713226 4.982678 3.405435 4.283478 11 C 2.118745 2.388360 2.568105 2.706082 3.427324 12 H 2.386164 2.331828 2.590014 3.393020 4.148489 13 H 2.415237 3.068711 2.549249 2.775192 3.149915 14 C 2.894734 2.928221 3.671417 3.042059 3.889937 15 H 3.587696 3.822242 4.353490 3.345972 4.005738 16 H 3.557916 3.252070 4.362664 3.869119 4.823923 6 7 8 9 10 6 C 0.000000 7 H 1.101740 0.000000 8 C 1.381027 2.152562 0.000000 9 H 2.166409 3.111022 1.102008 0.000000 10 H 2.152238 2.477950 1.098961 1.853880 0.000000 11 C 3.042059 3.889937 2.894734 2.928221 3.671417 12 H 3.869119 4.823923 3.557916 3.252070 4.362664 13 H 3.345972 4.005738 3.587696 3.822242 4.353490 14 C 2.706082 3.427324 2.118745 2.388360 2.568105 15 H 2.775192 3.149915 2.415237 3.068711 2.549249 16 H 3.393020 4.148489 2.386164 2.331828 2.590014 11 12 13 14 15 11 C 0.000000 12 H 1.100439 0.000000 13 H 1.101106 1.855209 0.000000 14 C 1.381614 2.151370 2.160041 0.000000 15 H 2.160041 3.102309 2.499501 1.101106 0.000000 16 H 2.151370 2.473502 3.102309 1.100439 1.855209 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521982 -0.377896 1.407920 2 1 0 -1.519228 -0.088745 1.038717 3 1 0 -0.380228 -0.260315 2.491339 4 6 0 0.273906 -1.256019 0.698907 5 1 0 1.040154 -1.847525 1.225039 6 6 0 0.273906 -1.256019 -0.698907 7 1 0 1.040154 -1.847525 -1.225039 8 6 0 -0.521982 -0.377896 -1.407920 9 1 0 -1.519228 -0.088745 -1.038717 10 1 0 -0.380228 -0.260315 -2.491339 11 6 0 0.273906 1.450052 0.690807 12 1 0 -0.505961 2.002066 1.236751 13 1 0 1.210284 1.297696 1.249750 14 6 0 0.273906 1.450052 -0.690807 15 1 0 1.210284 1.297696 -1.249750 16 1 0 -0.505961 2.002066 -1.236751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3843886 3.8598340 2.4646794 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.2425252394 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000409 Ang= -0.05 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 10 Cut=1.00D-07 Err=6.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111759604439 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000412342 0.001641397 0.001474050 2 1 0.001146253 0.000536500 0.000302243 3 1 -0.000249636 -0.000138003 0.000097364 4 6 0.000849356 -0.001426979 -0.001549934 5 1 0.000018987 0.000085607 -0.000062070 6 6 0.000849356 -0.001426979 0.001549934 7 1 0.000018987 0.000085607 0.000062070 8 6 -0.000412342 0.001641397 -0.001474050 9 1 0.001146253 0.000536500 -0.000302243 10 1 -0.000249636 -0.000138003 -0.000097364 11 6 -0.000301208 -0.000264718 0.002910594 12 1 -0.000204823 0.000116177 0.000130859 13 1 -0.000846587 -0.000549982 -0.001121199 14 6 -0.000301208 -0.000264718 -0.002910594 15 1 -0.000846587 -0.000549982 0.001121199 16 1 -0.000204823 0.000116177 -0.000130859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910594 RMS 0.000978385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002382589 RMS 0.000492265 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14298 0.00450 0.00875 0.00935 0.01105 Eigenvalues --- 0.01174 0.01661 0.01714 0.01820 0.01878 Eigenvalues --- 0.02220 0.02619 0.02807 0.03136 0.03489 Eigenvalues --- 0.03839 0.04874 0.05320 0.06140 0.06311 Eigenvalues --- 0.06756 0.07605 0.08140 0.08639 0.13378 Eigenvalues --- 0.13405 0.15815 0.17753 0.26136 0.27267 Eigenvalues --- 0.28556 0.34990 0.37761 0.39902 0.40549 Eigenvalues --- 0.40771 0.41235 0.41377 0.41724 0.78085 Eigenvalues --- 0.83832 1.25300 Eigenvectors required to have negative eigenvalues: R16 R4 R12 A3 A18 1 -0.38005 0.20694 0.20694 -0.20234 -0.20234 A7 A20 A29 A22 R13 1 0.20098 0.20098 -0.20007 -0.20007 0.19833 RFO step: Lambda0=9.751218965D-06 Lambda=-1.83250352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00636659 RMS(Int)= 0.00005604 Iteration 2 RMS(Cart)= 0.00004776 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003571 ClnCor: largest displacement from symmetrization is 7.86D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08249 -0.00036 0.00000 -0.00195 -0.00194 2.08055 R2 2.07674 0.00005 0.00000 -0.00017 -0.00017 2.07657 R3 2.60976 0.00209 0.00000 0.00142 0.00139 2.61116 R4 4.56414 -0.00065 0.00000 -0.02597 -0.02600 4.53814 R5 4.51335 -0.00081 0.00000 -0.02576 -0.02573 4.48762 R6 2.08199 -0.00007 0.00000 -0.00004 -0.00004 2.08195 R7 2.64148 -0.00020 0.00000 0.00273 0.00268 2.64417 R8 2.08199 -0.00007 0.00000 -0.00004 -0.00004 2.08195 R9 2.60976 0.00209 0.00000 0.00142 0.00139 2.61116 R10 2.08249 -0.00036 0.00000 -0.00195 -0.00194 2.08055 R11 2.07674 0.00005 0.00000 -0.00017 -0.00017 2.07657 R12 4.56414 -0.00065 0.00000 -0.02597 -0.02600 4.53814 R13 4.51335 -0.00081 0.00000 -0.02576 -0.02573 4.48762 R14 2.07953 0.00027 0.00000 -0.00046 -0.00046 2.07907 R15 2.08079 -0.00054 0.00000 -0.00226 -0.00223 2.07855 R16 2.61087 0.00238 0.00000 0.00333 0.00338 2.61425 R17 2.08079 -0.00054 0.00000 -0.00226 -0.00223 2.07855 R18 2.07953 0.00027 0.00000 -0.00046 -0.00046 2.07907 A1 2.00308 -0.00012 0.00000 -0.00036 -0.00034 2.00273 A2 2.11338 0.00009 0.00000 0.00104 0.00103 2.11441 A3 2.03205 -0.00028 0.00000 -0.00809 -0.00811 2.02393 A4 2.09420 0.00005 0.00000 0.00109 0.00108 2.09527 A5 1.46844 0.00045 0.00000 0.00940 0.00941 1.47785 A6 1.56496 -0.00019 0.00000 -0.00475 -0.00476 1.56020 A7 1.09105 0.00023 0.00000 0.00936 0.00937 1.10042 A8 2.09095 -0.00026 0.00000 -0.00172 -0.00170 2.08926 A9 2.10993 0.00057 0.00000 0.00314 0.00310 2.11304 A10 2.06866 -0.00035 0.00000 -0.00154 -0.00151 2.06714 A11 2.06866 -0.00035 0.00000 -0.00154 -0.00151 2.06714 A12 2.10993 0.00057 0.00000 0.00314 0.00310 2.11304 A13 2.09095 -0.00026 0.00000 -0.00172 -0.00170 2.08926 A14 2.11338 0.00009 0.00000 0.00104 0.00103 2.11441 A15 2.09420 0.00005 0.00000 0.00109 0.00108 2.09527 A16 1.56496 -0.00019 0.00000 -0.00475 -0.00476 1.56020 A17 2.00308 -0.00012 0.00000 -0.00036 -0.00034 2.00273 A18 2.03205 -0.00028 0.00000 -0.00809 -0.00811 2.02393 A19 1.46844 0.00045 0.00000 0.00940 0.00941 1.47785 A20 1.09105 0.00023 0.00000 0.00936 0.00937 1.10042 A21 1.28581 -0.00013 0.00000 0.00554 0.00556 1.29138 A22 2.06618 -0.00008 0.00000 -0.00825 -0.00832 2.05786 A23 1.71699 0.00057 0.00000 0.00252 0.00249 1.71947 A24 2.00450 0.00031 0.00000 0.00764 0.00768 2.01218 A25 2.08991 0.00043 0.00000 0.00393 0.00391 2.09382 A26 2.10322 -0.00078 0.00000 -0.00935 -0.00939 2.09383 A27 1.06936 0.00016 0.00000 0.00947 0.00950 1.07885 A28 1.71699 0.00057 0.00000 0.00252 0.00249 1.71947 A29 2.06618 -0.00008 0.00000 -0.00825 -0.00832 2.05786 A30 1.28581 -0.00013 0.00000 0.00554 0.00556 1.29138 A31 2.10322 -0.00078 0.00000 -0.00935 -0.00939 2.09383 A32 2.08991 0.00043 0.00000 0.00393 0.00391 2.09382 A33 2.00450 0.00031 0.00000 0.00764 0.00768 2.01218 A34 1.06936 0.00016 0.00000 0.00947 0.00950 1.07885 D1 1.78496 0.00028 0.00000 0.00173 0.00170 1.78666 D2 -1.75685 0.00035 0.00000 0.00661 0.00658 -1.75027 D3 0.11033 -0.00007 0.00000 -0.00546 -0.00548 0.10485 D4 -2.70561 -0.00010 0.00000 -0.00950 -0.00952 -2.71513 D5 0.61530 0.00018 0.00000 -0.00863 -0.00864 0.60666 D6 0.01521 -0.00007 0.00000 -0.00470 -0.00470 0.01051 D7 -2.94706 0.00021 0.00000 -0.00382 -0.00383 -2.95089 D8 1.46436 0.00034 0.00000 0.00333 0.00334 1.46770 D9 -1.49791 0.00062 0.00000 0.00421 0.00421 -1.49369 D10 -0.24402 0.00013 0.00000 0.01351 0.01348 -0.23054 D11 -2.24743 0.00007 0.00000 0.01015 0.01016 -2.23727 D12 1.93781 0.00002 0.00000 0.00910 0.00914 1.94696 D13 -2.16549 -0.00019 0.00000 0.00149 0.00150 -2.16399 D14 -0.24837 0.00011 0.00000 0.01379 0.01376 -0.23461 D15 2.04692 -0.00050 0.00000 -0.00201 -0.00201 2.04492 D16 2.96451 -0.00027 0.00000 -0.00089 -0.00089 2.96362 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96451 0.00027 0.00000 0.00089 0.00089 -2.96362 D20 -0.61530 -0.00018 0.00000 0.00863 0.00864 -0.60666 D21 2.94706 -0.00021 0.00000 0.00382 0.00383 2.95089 D22 1.49791 -0.00062 0.00000 -0.00421 -0.00421 1.49369 D23 2.70561 0.00010 0.00000 0.00950 0.00952 2.71513 D24 -0.01521 0.00007 0.00000 0.00470 0.00470 -0.01051 D25 -1.46436 -0.00034 0.00000 -0.00333 -0.00334 -1.46770 D26 1.75685 -0.00035 0.00000 -0.00661 -0.00658 1.75027 D27 -1.78496 -0.00028 0.00000 -0.00173 -0.00170 -1.78666 D28 -0.11033 0.00007 0.00000 0.00546 0.00548 -0.10485 D29 -1.93781 -0.00002 0.00000 -0.00910 -0.00914 -1.94696 D30 0.24402 -0.00013 0.00000 -0.01351 -0.01348 0.23054 D31 2.24743 -0.00007 0.00000 -0.01015 -0.01016 2.23727 D32 -2.04692 0.00050 0.00000 0.00201 0.00201 -2.04492 D33 0.24837 -0.00011 0.00000 -0.01379 -0.01376 0.23461 D34 2.16549 0.00019 0.00000 -0.00149 -0.00150 2.16399 D35 0.11372 -0.00005 0.00000 -0.00570 -0.00572 0.10799 D36 1.58241 -0.00008 0.00000 0.00140 0.00130 1.58371 D37 -1.99287 -0.00007 0.00000 0.00793 0.00777 -1.98509 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.27109 0.00014 0.00000 0.01534 0.01532 -2.25577 D40 1.32518 0.00018 0.00000 0.00781 0.00784 1.33302 D41 -1.32518 -0.00018 0.00000 -0.00781 -0.00784 -1.33302 D42 2.68692 -0.00003 0.00000 0.00753 0.00748 2.69440 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.27109 -0.00014 0.00000 -0.01534 -0.01532 2.25577 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.68692 0.00003 0.00000 -0.00753 -0.00748 -2.69440 D47 -0.11372 0.00005 0.00000 0.00570 0.00572 -0.10799 D48 1.99287 0.00007 0.00000 -0.00793 -0.00777 1.98509 D49 -1.58241 0.00008 0.00000 -0.00140 -0.00130 -1.58371 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.023512 0.001800 NO RMS Displacement 0.006356 0.001200 NO Predicted change in Energy=-8.738509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562975 -0.512357 1.412684 2 1 0 -1.521289 -0.115522 1.043473 3 1 0 -0.411406 -0.414147 2.496613 4 6 0 0.137908 -1.466071 0.699616 5 1 0 0.840738 -2.132821 1.224273 6 6 0 0.137908 -1.466071 -0.699616 7 1 0 0.840738 -2.132821 -1.224273 8 6 0 -0.562975 -0.512357 -1.412684 9 1 0 -1.521289 -0.115522 -1.043473 10 1 0 -0.411406 -0.414147 -2.496613 11 6 0 0.406321 1.226113 0.691702 12 1 0 -0.307102 1.858139 1.241254 13 1 0 1.322667 0.964811 1.241122 14 6 0 0.406321 1.226113 -0.691702 15 1 0 1.322667 0.964811 -1.241122 16 1 0 -0.307102 1.858139 -1.241254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100981 0.000000 3 H 1.098872 1.852737 0.000000 4 C 1.381765 2.166831 2.153483 0.000000 5 H 2.152165 3.111488 2.478014 1.101721 0.000000 6 C 2.421285 2.759579 3.409424 1.399232 2.154036 7 H 3.398508 3.845951 4.285638 2.154036 2.448545 8 C 2.825369 2.666187 3.913467 2.421285 3.398508 9 H 2.666187 2.086946 3.721992 2.759579 3.845951 10 H 3.913467 3.721992 4.993227 3.409424 4.285638 11 C 2.116985 2.374744 2.572321 2.705543 3.428525 12 H 2.390420 2.325662 2.598094 3.397319 4.152780 13 H 2.401480 3.048651 2.546526 2.757910 3.134942 14 C 2.896593 2.920016 3.677565 3.042312 3.891286 15 H 3.574963 3.804547 4.345020 3.328559 3.988201 16 H 3.567647 3.254161 4.375593 3.874968 4.829504 6 7 8 9 10 6 C 0.000000 7 H 1.101721 0.000000 8 C 1.381765 2.152165 0.000000 9 H 2.166831 3.111488 1.100981 0.000000 10 H 2.153483 2.478014 1.098872 1.852737 0.000000 11 C 3.042312 3.891286 2.896593 2.920016 3.677565 12 H 3.874968 4.829504 3.567647 3.254161 4.375593 13 H 3.328559 3.988201 3.574963 3.804547 4.345020 14 C 2.705543 3.428525 2.116985 2.374744 2.572321 15 H 2.757910 3.134942 2.401480 3.048651 2.546526 16 H 3.397319 4.152780 2.390420 2.325662 2.598094 11 12 13 14 15 11 C 0.000000 12 H 1.100198 0.000000 13 H 1.099924 1.858543 0.000000 14 C 1.383403 2.155167 2.154942 0.000000 15 H 2.154942 3.101027 2.482244 1.099924 0.000000 16 H 2.155167 2.482507 3.101027 1.100198 1.858543 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519975 -0.376521 1.412684 2 1 0 -1.512930 -0.076717 1.043473 3 1 0 -0.378897 -0.263759 2.496613 4 6 0 0.272068 -1.255996 0.699616 5 1 0 1.037578 -1.849730 1.224273 6 6 0 0.272068 -1.255996 -0.699616 7 1 0 1.037578 -1.849730 -1.224273 8 6 0 -0.519975 -0.376521 -1.412684 9 1 0 -1.512930 -0.076717 -1.043473 10 1 0 -0.378897 -0.263759 -2.496613 11 6 0 0.272068 1.449535 0.691702 12 1 0 -0.500537 2.007665 1.241254 13 1 0 1.209817 1.280432 1.241122 14 6 0 0.272068 1.449535 -0.691702 15 1 0 1.209817 1.280432 -1.241122 16 1 0 -0.500537 2.007665 -1.241254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3741288 3.8673023 2.4607730 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.2369022165 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000696 Ang= 0.08 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=3.43D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111665474461 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000661 0.000753163 0.000117678 2 1 0.000175908 0.000201441 0.000125567 3 1 -0.000034714 -0.000108177 0.000033662 4 6 0.000293464 -0.000568316 -0.002527938 5 1 -0.000044237 -0.000022252 -0.000086955 6 6 0.000293464 -0.000568316 0.002527938 7 1 -0.000044237 -0.000022252 0.000086955 8 6 0.000000661 0.000753163 -0.000117678 9 1 0.000175908 0.000201441 -0.000125567 10 1 -0.000034714 -0.000108177 -0.000033662 11 6 -0.000269916 -0.000388897 0.000383847 12 1 0.000002386 0.000013987 0.000012739 13 1 -0.000123552 0.000119050 -0.000072553 14 6 -0.000269916 -0.000388897 -0.000383847 15 1 -0.000123552 0.000119050 0.000072553 16 1 0.000002386 0.000013987 -0.000012739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527938 RMS 0.000573677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206132 RMS 0.000259611 Search for a saddle point. Step number 15 out of a maximum of 100 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14387 0.00451 0.00877 0.00935 0.01175 Eigenvalues --- 0.01315 0.01658 0.01716 0.01836 0.01879 Eigenvalues --- 0.01980 0.02621 0.02815 0.02984 0.03420 Eigenvalues --- 0.03863 0.04887 0.05030 0.06131 0.06325 Eigenvalues --- 0.06761 0.07618 0.08172 0.08846 0.13379 Eigenvalues --- 0.13488 0.15823 0.17748 0.26247 0.27314 Eigenvalues --- 0.28633 0.35025 0.37778 0.39906 0.40557 Eigenvalues --- 0.40775 0.41242 0.41378 0.41730 0.77973 Eigenvalues --- 0.83866 1.24271 Eigenvectors required to have negative eigenvalues: R16 R4 R12 R13 R5 1 -0.37798 0.23763 0.23763 0.22371 0.22371 A3 A18 A7 A20 A29 1 -0.19550 -0.19550 0.19351 0.19351 -0.18969 RFO step: Lambda0=3.320055702D-06 Lambda=-1.62976610D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00238805 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 3.99D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08055 -0.00001 0.00000 -0.00012 -0.00012 2.08044 R2 2.07657 0.00002 0.00000 0.00000 0.00000 2.07657 R3 2.61116 0.00074 0.00000 0.00043 0.00043 2.61159 R4 4.53814 -0.00014 0.00000 -0.00384 -0.00384 4.53430 R5 4.48762 -0.00034 0.00000 -0.00726 -0.00727 4.48035 R6 2.08195 -0.00006 0.00000 0.00010 0.00010 2.08205 R7 2.64417 -0.00221 0.00000 -0.00194 -0.00195 2.64222 R8 2.08195 -0.00006 0.00000 0.00010 0.00010 2.08205 R9 2.61116 0.00074 0.00000 0.00043 0.00043 2.61159 R10 2.08055 -0.00001 0.00000 -0.00012 -0.00012 2.08044 R11 2.07657 0.00002 0.00000 0.00000 0.00000 2.07657 R12 4.53814 -0.00014 0.00000 -0.00384 -0.00384 4.53430 R13 4.48762 -0.00034 0.00000 -0.00726 -0.00727 4.48035 R14 2.07907 0.00001 0.00000 0.00013 0.00013 2.07920 R15 2.07855 -0.00008 0.00000 -0.00023 -0.00023 2.07833 R16 2.61425 0.00019 0.00000 -0.00165 -0.00165 2.61261 R17 2.07855 -0.00008 0.00000 -0.00023 -0.00023 2.07833 R18 2.07907 0.00001 0.00000 0.00013 0.00013 2.07920 A1 2.00273 0.00001 0.00000 0.00020 0.00020 2.00293 A2 2.11441 -0.00004 0.00000 0.00093 0.00093 2.11533 A3 2.02393 -0.00004 0.00000 -0.00468 -0.00468 2.01925 A4 2.09527 -0.00002 0.00000 -0.00071 -0.00071 2.09456 A5 1.47785 0.00003 0.00000 0.00105 0.00105 1.47890 A6 1.56020 0.00013 0.00000 0.00229 0.00229 1.56249 A7 1.10042 -0.00001 0.00000 0.00399 0.00399 1.10441 A8 2.08926 -0.00001 0.00000 -0.00061 -0.00061 2.08864 A9 2.11304 0.00017 0.00000 0.00141 0.00140 2.11444 A10 2.06714 -0.00016 0.00000 -0.00052 -0.00052 2.06662 A11 2.06714 -0.00016 0.00000 -0.00052 -0.00052 2.06662 A12 2.11304 0.00017 0.00000 0.00141 0.00140 2.11444 A13 2.08926 -0.00001 0.00000 -0.00061 -0.00061 2.08864 A14 2.11441 -0.00004 0.00000 0.00093 0.00093 2.11533 A15 2.09527 -0.00002 0.00000 -0.00071 -0.00071 2.09456 A16 1.56020 0.00013 0.00000 0.00229 0.00229 1.56249 A17 2.00273 0.00001 0.00000 0.00020 0.00020 2.00293 A18 2.02393 -0.00004 0.00000 -0.00468 -0.00468 2.01925 A19 1.47785 0.00003 0.00000 0.00105 0.00105 1.47890 A20 1.10042 -0.00001 0.00000 0.00399 0.00399 1.10441 A21 1.29138 -0.00002 0.00000 -0.00054 -0.00054 1.29084 A22 2.05786 0.00013 0.00000 -0.00249 -0.00249 2.05537 A23 1.71947 -0.00002 0.00000 0.00148 0.00148 1.72095 A24 2.01218 0.00002 0.00000 -0.00088 -0.00088 2.01130 A25 2.09382 0.00012 0.00000 0.00028 0.00028 2.09410 A26 2.09383 -0.00015 0.00000 0.00112 0.00112 2.09495 A27 1.07885 -0.00009 0.00000 0.00254 0.00254 1.08139 A28 1.71947 -0.00002 0.00000 0.00148 0.00148 1.72095 A29 2.05786 0.00013 0.00000 -0.00249 -0.00249 2.05537 A30 1.29138 -0.00002 0.00000 -0.00054 -0.00054 1.29084 A31 2.09383 -0.00015 0.00000 0.00112 0.00112 2.09495 A32 2.09382 0.00012 0.00000 0.00028 0.00028 2.09410 A33 2.01218 0.00002 0.00000 -0.00088 -0.00088 2.01130 A34 1.07885 -0.00009 0.00000 0.00254 0.00254 1.08139 D1 1.78666 0.00004 0.00000 0.00034 0.00034 1.78700 D2 -1.75027 -0.00010 0.00000 0.00125 0.00126 -1.74902 D3 0.10485 0.00002 0.00000 0.00137 0.00137 0.10622 D4 -2.71513 0.00008 0.00000 -0.00023 -0.00022 -2.71535 D5 0.60666 0.00009 0.00000 -0.00195 -0.00195 0.60471 D6 0.01051 -0.00006 0.00000 0.00097 0.00097 0.01147 D7 -2.95089 -0.00006 0.00000 -0.00076 -0.00075 -2.95164 D8 1.46770 0.00005 0.00000 0.00357 0.00357 1.47127 D9 -1.49369 0.00006 0.00000 0.00184 0.00185 -1.49185 D10 -0.23054 -0.00004 0.00000 -0.00286 -0.00286 -0.23340 D11 -2.23727 -0.00007 0.00000 -0.00302 -0.00302 -2.24029 D12 1.94696 -0.00002 0.00000 -0.00197 -0.00197 1.94498 D13 -2.16399 -0.00006 0.00000 -0.00220 -0.00220 -2.16619 D14 -0.23461 -0.00006 0.00000 -0.00317 -0.00317 -0.23778 D15 2.04492 -0.00019 0.00000 -0.00212 -0.00211 2.04280 D16 2.96362 0.00001 0.00000 0.00169 0.00169 2.96531 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96362 -0.00001 0.00000 -0.00169 -0.00169 -2.96531 D20 -0.60666 -0.00009 0.00000 0.00195 0.00195 -0.60471 D21 2.95089 0.00006 0.00000 0.00076 0.00075 2.95164 D22 1.49369 -0.00006 0.00000 -0.00184 -0.00185 1.49185 D23 2.71513 -0.00008 0.00000 0.00023 0.00022 2.71535 D24 -0.01051 0.00006 0.00000 -0.00097 -0.00097 -0.01147 D25 -1.46770 -0.00005 0.00000 -0.00357 -0.00357 -1.47127 D26 1.75027 0.00010 0.00000 -0.00125 -0.00126 1.74902 D27 -1.78666 -0.00004 0.00000 -0.00034 -0.00034 -1.78700 D28 -0.10485 -0.00002 0.00000 -0.00137 -0.00137 -0.10622 D29 -1.94696 0.00002 0.00000 0.00197 0.00197 -1.94498 D30 0.23054 0.00004 0.00000 0.00286 0.00286 0.23340 D31 2.23727 0.00007 0.00000 0.00302 0.00302 2.24029 D32 -2.04492 0.00019 0.00000 0.00212 0.00211 -2.04280 D33 0.23461 0.00006 0.00000 0.00317 0.00317 0.23778 D34 2.16399 0.00006 0.00000 0.00220 0.00220 2.16619 D35 0.10799 0.00004 0.00000 0.00160 0.00160 0.10959 D36 1.58371 0.00007 0.00000 -0.00054 -0.00054 1.58317 D37 -1.98509 0.00008 0.00000 0.00076 0.00076 -1.98433 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.25577 -0.00006 0.00000 0.00129 0.00129 -2.25447 D40 1.33302 -0.00003 0.00000 0.00021 0.00020 1.33322 D41 -1.33302 0.00003 0.00000 -0.00021 -0.00020 -1.33322 D42 2.69440 -0.00002 0.00000 0.00109 0.00109 2.69549 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.25577 0.00006 0.00000 -0.00129 -0.00129 2.25447 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.69440 0.00002 0.00000 -0.00109 -0.00109 -2.69549 D47 -0.10799 -0.00004 0.00000 -0.00160 -0.00160 -0.10959 D48 1.98509 -0.00008 0.00000 -0.00076 -0.00076 1.98433 D49 -1.58371 -0.00007 0.00000 0.00054 0.00054 -1.58317 Item Value Threshold Converged? Maximum Force 0.002206 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.006173 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-6.487728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561273 -0.512841 1.413948 2 1 0 -1.518433 -0.112299 1.045932 3 1 0 -0.408669 -0.417135 2.497957 4 6 0 0.137753 -1.466918 0.699101 5 1 0 0.838720 -2.136087 1.223281 6 6 0 0.137753 -1.466918 -0.699101 7 1 0 0.838720 -2.136087 -1.223281 8 6 0 -0.561273 -0.512841 -1.413948 9 1 0 -1.518433 -0.112299 -1.045932 10 1 0 -0.408669 -0.417135 -2.497957 11 6 0 0.404953 1.227834 0.691266 12 1 0 -0.308589 1.859585 1.241116 13 1 0 1.320401 0.966005 1.241692 14 6 0 0.404953 1.227834 -0.691266 15 1 0 1.320401 0.966005 -1.241692 16 1 0 -0.308589 1.859585 -1.241116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100920 0.000000 3 H 1.098874 1.852803 0.000000 4 C 1.381993 2.167541 2.153254 0.000000 5 H 2.152036 3.111807 2.477009 1.101774 0.000000 6 C 2.421544 2.760994 3.409077 1.398203 2.152834 7 H 3.398512 3.847235 4.284669 2.152834 2.446562 8 C 2.827896 2.669757 3.916050 2.421544 3.398512 9 H 2.669757 2.091864 3.726078 2.760994 3.847235 10 H 3.916050 3.726078 4.995915 3.409077 4.284669 11 C 2.117973 2.370899 2.575274 2.707978 3.433243 12 H 2.392097 2.321669 2.602522 3.399798 4.157166 13 H 2.399448 3.043032 2.545773 2.759017 3.139320 14 C 2.897493 2.917744 3.679544 3.044044 3.894818 15 H 3.574927 3.801966 4.346002 3.329332 3.991376 16 H 3.569540 3.253097 4.378828 3.876762 4.832698 6 7 8 9 10 6 C 0.000000 7 H 1.101774 0.000000 8 C 1.381993 2.152036 0.000000 9 H 2.167541 3.111807 1.100920 0.000000 10 H 2.153254 2.477009 1.098874 1.852803 0.000000 11 C 3.044044 3.894818 2.897493 2.917744 3.679544 12 H 3.876762 4.832698 3.569540 3.253097 4.378828 13 H 3.329332 3.991376 3.574927 3.801966 4.346002 14 C 2.707978 3.433243 2.117973 2.370899 2.575274 15 H 2.759017 3.139320 2.399448 3.043032 2.545773 16 H 3.399798 4.157166 2.392097 2.321669 2.602522 11 12 13 14 15 11 C 0.000000 12 H 1.100267 0.000000 13 H 1.099804 1.857982 0.000000 14 C 1.382532 2.154612 2.154746 0.000000 15 H 2.154746 3.101037 2.483385 1.099804 0.000000 16 H 2.154612 2.482232 3.101037 1.100267 1.857982 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518466 -0.376642 1.413948 2 1 0 -1.510478 -0.072500 1.045932 3 1 0 -0.376050 -0.266345 2.497957 4 6 0 0.271289 -1.257089 0.699101 5 1 0 1.034863 -1.853827 1.223281 6 6 0 0.271289 -1.257089 -0.699101 7 1 0 1.034863 -1.853827 -1.223281 8 6 0 -0.518466 -0.376642 -1.413948 9 1 0 -1.510478 -0.072500 -1.045932 10 1 0 -0.376050 -0.266345 -2.497957 11 6 0 0.271289 1.450877 0.691266 12 1 0 -0.501107 2.009139 1.241116 13 1 0 1.208105 1.280655 1.241692 14 6 0 0.271289 1.450877 -0.691266 15 1 0 1.208105 1.280655 -1.241692 16 1 0 -0.501107 2.009139 -1.241116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747896 3.8640180 2.4574370 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.2209168222 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000072 Ang= 0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 9 Cut=1.00D-07 Err=2.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111657845474 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000020282 0.000228684 -0.000137486 2 1 0.000108364 0.000059872 0.000082773 3 1 -0.000017083 -0.000017488 0.000002154 4 6 -0.000031886 -0.000202116 -0.001046504 5 1 0.000006983 0.000015080 -0.000026502 6 6 -0.000031886 -0.000202116 0.001046504 7 1 0.000006983 0.000015080 0.000026502 8 6 0.000020282 0.000228684 0.000137486 9 1 0.000108364 0.000059872 -0.000082773 10 1 -0.000017083 -0.000017488 -0.000002154 11 6 -0.000059253 -0.000141740 0.000941428 12 1 -0.000042391 -0.000053909 -0.000000456 13 1 0.000014983 0.000111616 -0.000082385 14 6 -0.000059253 -0.000141740 -0.000941428 15 1 0.000014983 0.000111616 0.000082385 16 1 -0.000042391 -0.000053909 0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046504 RMS 0.000300449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968458 RMS 0.000134940 Search for a saddle point. Step number 16 out of a maximum of 100 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14067 0.00451 0.00877 0.00936 0.01175 Eigenvalues --- 0.01238 0.01593 0.01686 0.01717 0.01880 Eigenvalues --- 0.01902 0.02622 0.02739 0.02818 0.03529 Eigenvalues --- 0.03866 0.04891 0.04921 0.06136 0.06331 Eigenvalues --- 0.06718 0.07621 0.08176 0.08786 0.13388 Eigenvalues --- 0.13494 0.15825 0.17746 0.26281 0.27446 Eigenvalues --- 0.28725 0.35029 0.37776 0.39906 0.40559 Eigenvalues --- 0.40773 0.41243 0.41378 0.41733 0.77589 Eigenvalues --- 0.83870 1.22732 Eigenvectors required to have negative eigenvalues: R16 R13 R5 R4 R12 1 -0.37081 0.29072 0.29072 0.28127 0.28127 A29 A22 D39 D44 A34 1 -0.17086 -0.17086 0.17024 -0.17024 0.16884 RFO step: Lambda0=2.486780422D-06 Lambda=-6.20210282D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00176229 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08044 -0.00009 0.00000 -0.00032 -0.00032 2.08012 R2 2.07657 0.00000 0.00000 -0.00002 -0.00002 2.07655 R3 2.61159 0.00017 0.00000 -0.00043 -0.00043 2.61116 R4 4.53430 0.00002 0.00000 0.00249 0.00249 4.53679 R5 4.48035 -0.00016 0.00000 -0.00286 -0.00286 4.47749 R6 2.08205 -0.00002 0.00000 0.00017 0.00017 2.08222 R7 2.64222 -0.00097 0.00000 -0.00125 -0.00125 2.64097 R8 2.08205 -0.00002 0.00000 0.00017 0.00017 2.08222 R9 2.61159 0.00017 0.00000 -0.00043 -0.00043 2.61116 R10 2.08044 -0.00009 0.00000 -0.00032 -0.00032 2.08012 R11 2.07657 0.00000 0.00000 -0.00002 -0.00002 2.07655 R12 4.53430 0.00002 0.00000 0.00249 0.00249 4.53679 R13 4.48035 -0.00016 0.00000 -0.00286 -0.00286 4.47749 R14 2.07920 0.00000 0.00000 -0.00001 -0.00001 2.07920 R15 2.07833 -0.00009 0.00000 -0.00031 -0.00031 2.07802 R16 2.61261 0.00070 0.00000 0.00102 0.00102 2.61363 R17 2.07833 -0.00009 0.00000 -0.00031 -0.00031 2.07802 R18 2.07920 0.00000 0.00000 -0.00001 -0.00001 2.07920 A1 2.00293 0.00001 0.00000 0.00001 0.00001 2.00294 A2 2.11533 -0.00004 0.00000 0.00078 0.00078 2.11611 A3 2.01925 0.00001 0.00000 -0.00380 -0.00380 2.01545 A4 2.09456 0.00000 0.00000 -0.00015 -0.00015 2.09441 A5 1.47890 -0.00003 0.00000 0.00030 0.00030 1.47920 A6 1.56249 0.00010 0.00000 0.00174 0.00174 1.56423 A7 1.10441 -0.00003 0.00000 0.00296 0.00296 1.10737 A8 2.08864 -0.00003 0.00000 -0.00058 -0.00058 2.08806 A9 2.11444 0.00011 0.00000 0.00126 0.00126 2.11570 A10 2.06662 -0.00007 0.00000 -0.00054 -0.00054 2.06608 A11 2.06662 -0.00007 0.00000 -0.00054 -0.00054 2.06608 A12 2.11444 0.00011 0.00000 0.00126 0.00126 2.11570 A13 2.08864 -0.00003 0.00000 -0.00058 -0.00058 2.08806 A14 2.11533 -0.00004 0.00000 0.00078 0.00078 2.11611 A15 2.09456 0.00000 0.00000 -0.00015 -0.00015 2.09441 A16 1.56249 0.00010 0.00000 0.00174 0.00174 1.56423 A17 2.00293 0.00001 0.00000 0.00001 0.00001 2.00294 A18 2.01925 0.00001 0.00000 -0.00380 -0.00380 2.01545 A19 1.47890 -0.00003 0.00000 0.00030 0.00030 1.47920 A20 1.10441 -0.00003 0.00000 0.00296 0.00296 1.10737 A21 1.29084 -0.00004 0.00000 -0.00263 -0.00263 1.28821 A22 2.05537 0.00012 0.00000 -0.00039 -0.00039 2.05497 A23 1.72095 -0.00007 0.00000 0.00083 0.00083 1.72178 A24 2.01130 0.00003 0.00000 0.00015 0.00015 2.01144 A25 2.09410 0.00008 0.00000 -0.00005 -0.00005 2.09405 A26 2.09495 -0.00009 0.00000 0.00065 0.00065 2.09560 A27 1.08139 -0.00010 0.00000 0.00067 0.00067 1.08207 A28 1.72095 -0.00007 0.00000 0.00083 0.00083 1.72178 A29 2.05537 0.00012 0.00000 -0.00039 -0.00039 2.05497 A30 1.29084 -0.00004 0.00000 -0.00263 -0.00263 1.28821 A31 2.09495 -0.00009 0.00000 0.00065 0.00065 2.09560 A32 2.09410 0.00008 0.00000 -0.00005 -0.00005 2.09405 A33 2.01130 0.00003 0.00000 0.00015 0.00015 2.01144 A34 1.08139 -0.00010 0.00000 0.00067 0.00067 1.08207 D1 1.78700 -0.00002 0.00000 -0.00050 -0.00050 1.78650 D2 -1.74902 -0.00011 0.00000 0.00115 0.00115 -1.74787 D3 0.10622 0.00000 0.00000 0.00109 0.00109 0.10731 D4 -2.71535 0.00004 0.00000 -0.00113 -0.00113 -2.71648 D5 0.60471 0.00005 0.00000 -0.00199 -0.00199 0.60273 D6 0.01147 -0.00005 0.00000 0.00066 0.00066 0.01213 D7 -2.95164 -0.00004 0.00000 -0.00020 -0.00020 -2.95184 D8 1.47127 -0.00002 0.00000 0.00203 0.00203 1.47330 D9 -1.49185 -0.00001 0.00000 0.00117 0.00117 -1.49068 D10 -0.23340 -0.00001 0.00000 -0.00258 -0.00258 -0.23599 D11 -2.24029 -0.00001 0.00000 -0.00227 -0.00227 -2.24256 D12 1.94498 0.00000 0.00000 -0.00191 -0.00191 1.94307 D13 -2.16619 -0.00003 0.00000 -0.00206 -0.00206 -2.16825 D14 -0.23778 -0.00003 0.00000 -0.00304 -0.00304 -0.24082 D15 2.04280 -0.00013 0.00000 -0.00177 -0.00177 2.04104 D16 2.96531 0.00000 0.00000 0.00084 0.00084 2.96615 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96531 0.00000 0.00000 -0.00084 -0.00084 -2.96615 D20 -0.60471 -0.00005 0.00000 0.00199 0.00199 -0.60273 D21 2.95164 0.00004 0.00000 0.00020 0.00020 2.95184 D22 1.49185 0.00001 0.00000 -0.00117 -0.00117 1.49068 D23 2.71535 -0.00004 0.00000 0.00113 0.00113 2.71648 D24 -0.01147 0.00005 0.00000 -0.00066 -0.00066 -0.01213 D25 -1.47127 0.00002 0.00000 -0.00203 -0.00203 -1.47330 D26 1.74902 0.00011 0.00000 -0.00115 -0.00115 1.74787 D27 -1.78700 0.00002 0.00000 0.00050 0.00050 -1.78650 D28 -0.10622 0.00000 0.00000 -0.00109 -0.00109 -0.10731 D29 -1.94498 0.00000 0.00000 0.00191 0.00191 -1.94307 D30 0.23340 0.00001 0.00000 0.00258 0.00258 0.23599 D31 2.24029 0.00001 0.00000 0.00227 0.00227 2.24256 D32 -2.04280 0.00013 0.00000 0.00177 0.00177 -2.04104 D33 0.23778 0.00003 0.00000 0.00304 0.00304 0.24082 D34 2.16619 0.00003 0.00000 0.00206 0.00206 2.16825 D35 0.10959 0.00001 0.00000 0.00143 0.00143 0.11102 D36 1.58317 0.00004 0.00000 -0.00184 -0.00184 1.58133 D37 -1.98433 0.00008 0.00000 -0.00004 -0.00004 -1.98437 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.25447 -0.00004 0.00000 -0.00063 -0.00063 -2.25510 D40 1.33322 -0.00008 0.00000 -0.00258 -0.00258 1.33065 D41 -1.33322 0.00008 0.00000 0.00258 0.00258 -1.33065 D42 2.69549 0.00003 0.00000 0.00194 0.00194 2.69744 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.25447 0.00004 0.00000 0.00063 0.00063 2.25510 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.69549 -0.00003 0.00000 -0.00194 -0.00194 -2.69744 D47 -0.10959 -0.00001 0.00000 -0.00143 -0.00143 -0.11102 D48 1.98433 -0.00008 0.00000 0.00004 0.00004 1.98437 D49 -1.58317 -0.00004 0.00000 0.00184 0.00184 -1.58133 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.004589 0.001800 NO RMS Displacement 0.001762 0.001200 NO Predicted change in Energy=-1.857684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560539 -0.513667 1.414984 2 1 0 -1.516606 -0.110110 1.047925 3 1 0 -0.407078 -0.419446 2.498992 4 6 0 0.136994 -1.467483 0.698770 5 1 0 0.837063 -2.138112 1.222469 6 6 0 0.136994 -1.467483 -0.698770 7 1 0 0.837063 -2.138112 -1.222469 8 6 0 -0.560539 -0.513667 -1.414984 9 1 0 -1.516606 -0.110110 -1.047925 10 1 0 -0.407078 -0.419446 -2.498992 11 6 0 0.405051 1.229370 0.691536 12 1 0 -0.310256 1.859159 1.241338 13 1 0 1.320235 0.968433 1.242499 14 6 0 0.405051 1.229370 -0.691536 15 1 0 1.320235 0.968433 -1.242499 16 1 0 -0.310256 1.859159 -1.241338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100752 0.000000 3 H 1.098863 1.852656 0.000000 4 C 1.381766 2.167663 2.152950 0.000000 5 H 2.151552 3.111755 2.476128 1.101863 0.000000 6 C 2.421626 2.761847 3.408823 1.397539 2.151976 7 H 3.398275 3.848018 4.283803 2.151976 2.444938 8 C 2.829968 2.672611 3.918116 2.421626 3.398275 9 H 2.672611 2.095851 3.729258 2.761847 3.848018 10 H 3.918116 3.729258 4.997983 3.408823 4.283803 11 C 2.119887 2.369386 2.577799 2.710152 3.436345 12 H 2.392300 2.317479 2.604440 3.400141 4.158711 13 H 2.400767 3.041181 2.547271 2.762135 3.143960 14 C 2.899650 2.917653 3.682067 3.045951 3.897434 15 H 3.577170 3.802232 4.348399 3.332007 3.995016 16 H 3.570573 3.251773 4.380809 3.876931 4.833722 6 7 8 9 10 6 C 0.000000 7 H 1.101863 0.000000 8 C 1.381766 2.151552 0.000000 9 H 2.167663 3.111755 1.100752 0.000000 10 H 2.152950 2.476128 1.098863 1.852656 0.000000 11 C 3.045951 3.897434 2.899650 2.917653 3.682067 12 H 3.876931 4.833722 3.570573 3.251773 4.380809 13 H 3.332007 3.995016 3.577170 3.802232 4.348399 14 C 2.710152 3.436345 2.119887 2.369386 2.577799 15 H 2.762135 3.143960 2.400767 3.041181 2.547271 16 H 3.400141 4.158711 2.392300 2.317479 2.604440 11 12 13 14 15 11 C 0.000000 12 H 1.100264 0.000000 13 H 1.099641 1.857927 0.000000 14 C 1.383071 2.155064 2.155491 0.000000 15 H 2.155491 3.101829 2.484998 1.099641 0.000000 16 H 2.155064 2.482676 3.101829 1.100264 1.857927 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517577 -0.377548 1.414984 2 1 0 -1.508872 -0.070534 1.047925 3 1 0 -0.374188 -0.268610 2.498992 4 6 0 0.270876 -1.257695 0.698770 5 1 0 1.033843 -1.855793 1.222469 6 6 0 0.270876 -1.257695 -0.698770 7 1 0 1.033843 -1.855793 -1.222469 8 6 0 -0.517577 -0.377548 -1.414984 9 1 0 -1.508872 -0.070534 -1.047925 10 1 0 -0.374188 -0.268610 -2.498992 11 6 0 0.270876 1.452448 0.691536 12 1 0 -0.503215 2.008398 1.241338 13 1 0 1.207381 1.283310 1.242499 14 6 0 0.270876 1.452448 -0.691536 15 1 0 1.207381 1.283310 -1.242499 16 1 0 -0.503215 2.008398 -1.241338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3732872 3.8599529 2.4541628 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.1957772689 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000128 Ang= -0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 16 Cut=1.00D-07 Err=2.30D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111655584569 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027382 -0.000161068 -0.000129343 2 1 0.000023675 0.000044551 0.000003773 3 1 0.000001698 0.000030615 -0.000004549 4 6 -0.000115007 -0.000076782 0.000123874 5 1 0.000041584 0.000037688 -0.000004660 6 6 -0.000115007 -0.000076782 -0.000123874 7 1 0.000041584 0.000037688 0.000004660 8 6 -0.000027382 -0.000161068 0.000129343 9 1 0.000023675 0.000044551 -0.000003773 10 1 0.000001698 0.000030615 0.000004549 11 6 0.000062375 0.000168792 -0.000372248 12 1 -0.000024272 -0.000071444 -0.000029157 13 1 0.000037328 0.000027649 -0.000099176 14 6 0.000062375 0.000168792 0.000372248 15 1 0.000037328 0.000027649 0.000099176 16 1 -0.000024272 -0.000071444 0.000029157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372248 RMS 0.000106862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499190 RMS 0.000062085 Search for a saddle point. Step number 17 out of a maximum of 100 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15051 0.00451 0.00877 0.00936 0.01175 Eigenvalues --- 0.01234 0.01661 0.01683 0.01717 0.01880 Eigenvalues --- 0.01906 0.02622 0.02639 0.02819 0.03550 Eigenvalues --- 0.03867 0.04845 0.04893 0.06172 0.06336 Eigenvalues --- 0.06705 0.07623 0.08177 0.08692 0.13393 Eigenvalues --- 0.13580 0.15827 0.17737 0.26297 0.27704 Eigenvalues --- 0.28991 0.35032 0.37762 0.39905 0.40573 Eigenvalues --- 0.40772 0.41244 0.41379 0.41755 0.77413 Eigenvalues --- 0.83875 1.22120 Eigenvectors required to have negative eigenvalues: R16 R4 R12 R13 R5 1 -0.37650 0.24494 0.24494 0.21883 0.21883 A3 A18 A20 A7 A29 1 -0.19684 -0.19684 0.19399 0.19399 -0.18313 RFO step: Lambda0=7.192258255D-07 Lambda=-2.15151128D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087594 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08012 -0.00001 0.00000 -0.00009 -0.00009 2.08003 R2 2.07655 0.00000 0.00000 0.00004 0.00004 2.07659 R3 2.61116 -0.00008 0.00000 0.00026 0.00026 2.61142 R4 4.53679 0.00011 0.00000 0.00138 0.00138 4.53817 R5 4.47749 0.00002 0.00000 -0.00193 -0.00193 4.47556 R6 2.08222 0.00000 0.00000 -0.00004 -0.00004 2.08218 R7 2.64097 -0.00001 0.00000 -0.00010 -0.00010 2.64087 R8 2.08222 0.00000 0.00000 -0.00004 -0.00004 2.08218 R9 2.61116 -0.00008 0.00000 0.00026 0.00026 2.61142 R10 2.08012 -0.00001 0.00000 -0.00009 -0.00009 2.08003 R11 2.07655 0.00000 0.00000 0.00004 0.00004 2.07659 R12 4.53679 0.00011 0.00000 0.00138 0.00138 4.53817 R13 4.47749 0.00002 0.00000 -0.00193 -0.00193 4.47556 R14 2.07920 -0.00004 0.00000 0.00002 0.00002 2.07922 R15 2.07802 -0.00005 0.00000 -0.00024 -0.00024 2.07778 R16 2.61363 -0.00050 0.00000 -0.00065 -0.00065 2.61298 R17 2.07802 -0.00005 0.00000 -0.00024 -0.00024 2.07778 R18 2.07920 -0.00004 0.00000 0.00002 0.00002 2.07922 A1 2.00294 -0.00001 0.00000 -0.00017 -0.00017 2.00276 A2 2.11611 0.00004 0.00000 0.00017 0.00017 2.11628 A3 2.01545 -0.00007 0.00000 -0.00058 -0.00058 2.01487 A4 2.09441 -0.00003 0.00000 -0.00016 -0.00016 2.09426 A5 1.47920 0.00000 0.00000 -0.00048 -0.00048 1.47872 A6 1.56423 0.00006 0.00000 0.00132 0.00132 1.56555 A7 1.10737 0.00006 0.00000 0.00010 0.00010 1.10747 A8 2.08806 0.00003 0.00000 0.00014 0.00014 2.08821 A9 2.11570 -0.00007 0.00000 -0.00049 -0.00049 2.11521 A10 2.06608 0.00003 0.00000 0.00021 0.00021 2.06630 A11 2.06608 0.00003 0.00000 0.00021 0.00021 2.06630 A12 2.11570 -0.00007 0.00000 -0.00049 -0.00049 2.11521 A13 2.08806 0.00003 0.00000 0.00014 0.00014 2.08821 A14 2.11611 0.00004 0.00000 0.00017 0.00017 2.11628 A15 2.09441 -0.00003 0.00000 -0.00016 -0.00016 2.09426 A16 1.56423 0.00006 0.00000 0.00132 0.00132 1.56555 A17 2.00294 -0.00001 0.00000 -0.00017 -0.00017 2.00276 A18 2.01545 -0.00007 0.00000 -0.00058 -0.00058 2.01487 A19 1.47920 0.00000 0.00000 -0.00048 -0.00048 1.47872 A20 1.10737 0.00006 0.00000 0.00010 0.00010 1.10747 A21 1.28821 -0.00003 0.00000 -0.00140 -0.00140 1.28680 A22 2.05497 0.00000 0.00000 0.00166 0.00166 2.05664 A23 1.72178 0.00000 0.00000 0.00001 0.00001 1.72179 A24 2.01144 0.00002 0.00000 0.00018 0.00018 2.01162 A25 2.09405 -0.00001 0.00000 0.00010 0.00010 2.09415 A26 2.09560 0.00000 0.00000 -0.00042 -0.00042 2.09517 A27 1.08207 0.00002 0.00000 -0.00131 -0.00131 1.08075 A28 1.72178 0.00000 0.00000 0.00001 0.00001 1.72179 A29 2.05497 0.00000 0.00000 0.00166 0.00166 2.05664 A30 1.28821 -0.00003 0.00000 -0.00140 -0.00140 1.28680 A31 2.09560 0.00000 0.00000 -0.00042 -0.00042 2.09517 A32 2.09405 -0.00001 0.00000 0.00010 0.00010 2.09415 A33 2.01144 0.00002 0.00000 0.00018 0.00018 2.01162 A34 1.08207 0.00002 0.00000 -0.00131 -0.00131 1.08075 D1 1.78650 -0.00006 0.00000 -0.00079 -0.00079 1.78571 D2 -1.74787 -0.00006 0.00000 -0.00126 -0.00126 -1.74912 D3 0.10731 -0.00001 0.00000 0.00019 0.00019 0.10750 D4 -2.71648 -0.00003 0.00000 0.00024 0.00024 -2.71625 D5 0.60273 0.00001 0.00000 0.00108 0.00108 0.60381 D6 0.01213 -0.00003 0.00000 -0.00026 -0.00026 0.01188 D7 -2.95184 0.00002 0.00000 0.00059 0.00059 -2.95126 D8 1.47330 0.00000 0.00000 -0.00004 -0.00004 1.47326 D9 -1.49068 0.00005 0.00000 0.00081 0.00081 -1.48987 D10 -0.23599 0.00002 0.00000 -0.00053 -0.00053 -0.23652 D11 -2.24256 0.00004 0.00000 -0.00003 -0.00003 -2.24260 D12 1.94307 0.00007 0.00000 0.00024 0.00024 1.94331 D13 -2.16825 -0.00001 0.00000 -0.00020 -0.00019 -2.16844 D14 -0.24082 0.00001 0.00000 -0.00082 -0.00082 -0.24165 D15 2.04104 0.00000 0.00000 -0.00028 -0.00028 2.04076 D16 2.96615 -0.00005 0.00000 -0.00084 -0.00084 2.96531 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96615 0.00005 0.00000 0.00084 0.00084 -2.96531 D20 -0.60273 -0.00001 0.00000 -0.00108 -0.00108 -0.60381 D21 2.95184 -0.00002 0.00000 -0.00059 -0.00059 2.95126 D22 1.49068 -0.00005 0.00000 -0.00081 -0.00081 1.48987 D23 2.71648 0.00003 0.00000 -0.00024 -0.00024 2.71625 D24 -0.01213 0.00003 0.00000 0.00026 0.00026 -0.01188 D25 -1.47330 0.00000 0.00000 0.00004 0.00004 -1.47326 D26 1.74787 0.00006 0.00000 0.00126 0.00126 1.74912 D27 -1.78650 0.00006 0.00000 0.00079 0.00079 -1.78571 D28 -0.10731 0.00001 0.00000 -0.00019 -0.00019 -0.10750 D29 -1.94307 -0.00007 0.00000 -0.00024 -0.00024 -1.94331 D30 0.23599 -0.00002 0.00000 0.00053 0.00053 0.23652 D31 2.24256 -0.00004 0.00000 0.00003 0.00003 2.24260 D32 -2.04104 0.00000 0.00000 0.00028 0.00028 -2.04076 D33 0.24082 -0.00001 0.00000 0.00082 0.00082 0.24165 D34 2.16825 0.00001 0.00000 0.00020 0.00019 2.16844 D35 0.11102 -0.00001 0.00000 0.00042 0.00042 0.11144 D36 1.58133 -0.00003 0.00000 -0.00049 -0.00049 1.58084 D37 -1.98437 0.00000 0.00000 -0.00082 -0.00082 -1.98519 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.25510 0.00001 0.00000 -0.00195 -0.00195 -2.25705 D40 1.33065 -0.00003 0.00000 -0.00161 -0.00162 1.32903 D41 -1.33065 0.00003 0.00000 0.00161 0.00162 -1.32903 D42 2.69744 0.00004 0.00000 -0.00033 -0.00033 2.69711 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.25510 -0.00001 0.00000 0.00195 0.00195 2.25705 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.69744 -0.00004 0.00000 0.00033 0.00033 -2.69711 D47 -0.11102 0.00001 0.00000 -0.00042 -0.00042 -0.11144 D48 1.98437 0.00000 0.00000 0.00082 0.00082 1.98519 D49 -1.58133 0.00003 0.00000 0.00049 0.00049 -1.58084 Item Value Threshold Converged? Maximum Force 0.000499 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002764 0.001800 NO RMS Displacement 0.000876 0.001200 YES Predicted change in Energy=-7.162247D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560099 -0.513334 1.414452 2 1 0 -1.516064 -0.109465 1.047619 3 1 0 -0.406315 -0.418619 2.498390 4 6 0 0.136611 -1.468331 0.698744 5 1 0 0.836378 -2.139091 1.222641 6 6 0 0.136611 -1.468331 -0.698744 7 1 0 0.836378 -2.139091 -1.222641 8 6 0 -0.560099 -0.513334 -1.414452 9 1 0 -1.516064 -0.109465 -1.047619 10 1 0 -0.406315 -0.418619 -2.498390 11 6 0 0.404929 1.229199 0.691364 12 1 0 -0.311282 1.857890 1.241268 13 1 0 1.320706 0.969896 1.241862 14 6 0 0.404929 1.229199 -0.691364 15 1 0 1.320706 0.969896 -1.241862 16 1 0 -0.311282 1.857890 -1.241268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100702 0.000000 3 H 1.098882 1.852527 0.000000 4 C 1.381905 2.167848 2.152995 0.000000 5 H 2.151749 3.111912 2.476256 1.101844 0.000000 6 C 2.421368 2.761817 3.408567 1.397488 2.152049 7 H 3.398160 3.848044 4.283734 2.152049 2.445282 8 C 2.828904 2.671848 3.917008 2.421368 3.398160 9 H 2.671848 2.095237 3.728444 2.761817 3.848044 10 H 3.917008 3.728444 4.996780 3.408567 4.283734 11 C 2.119094 2.368365 2.576580 2.710852 3.437119 12 H 2.390525 2.315057 2.602285 3.399808 4.158525 13 H 2.401497 3.041384 2.547438 2.764419 3.146545 14 C 2.898648 2.916556 3.680754 3.046484 3.898069 15 H 3.576786 3.801842 4.347420 3.333614 3.996767 16 H 3.568958 3.249767 4.379106 3.876597 4.833615 6 7 8 9 10 6 C 0.000000 7 H 1.101844 0.000000 8 C 1.381905 2.151749 0.000000 9 H 2.167848 3.111912 1.100702 0.000000 10 H 2.152995 2.476256 1.098882 1.852527 0.000000 11 C 3.046484 3.898069 2.898648 2.916556 3.680754 12 H 3.876597 4.833615 3.568958 3.249767 4.379106 13 H 3.333614 3.996767 3.576786 3.801842 4.347420 14 C 2.710852 3.437119 2.119094 2.368365 2.576580 15 H 2.764419 3.146545 2.401497 3.041384 2.547438 16 H 3.399808 4.158525 2.390525 2.315057 2.602285 11 12 13 14 15 11 C 0.000000 12 H 1.100275 0.000000 13 H 1.099515 1.857934 0.000000 14 C 1.382728 2.154826 2.154819 0.000000 15 H 2.154819 3.101266 2.483723 1.099515 0.000000 16 H 2.154826 2.482535 3.101266 1.100275 1.857934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517146 -0.377060 1.414452 2 1 0 -1.508392 -0.069796 1.047619 3 1 0 -0.373492 -0.267589 2.498390 4 6 0 0.270668 -1.258408 0.698744 5 1 0 1.033390 -1.856611 1.222641 6 6 0 0.270668 -1.258408 -0.698744 7 1 0 1.033390 -1.856611 -1.222641 8 6 0 -0.517146 -0.377060 -1.414452 9 1 0 -1.508392 -0.069796 -1.047619 10 1 0 -0.373492 -0.267589 -2.498390 11 6 0 0.270668 1.452435 0.691364 12 1 0 -0.504254 2.007148 1.241268 13 1 0 1.207613 1.285048 1.241862 14 6 0 0.270668 1.452435 -0.691364 15 1 0 1.207613 1.285048 -1.241862 16 1 0 -0.504254 2.007148 -1.241268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759392 3.8594187 2.4543697 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.2028940810 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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. Fock symm off for IB=2 I1= 1 I= 18 J= 9 Cut=1.00D-07 Err=1.36D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.111654880614 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000072782 -0.000067313 -0.000049495 2 1 -0.000041282 -0.000006388 -0.000012587 3 1 -0.000008751 0.000003544 0.000004250 4 6 -0.000071225 -0.000012544 -0.000000390 5 1 0.000013296 0.000019682 0.000001445 6 6 -0.000071225 -0.000012544 0.000000390 7 1 0.000013296 0.000019682 -0.000001445 8 6 0.000072782 -0.000067313 0.000049495 9 1 -0.000041282 -0.000006388 0.000012587 10 1 -0.000008751 0.000003544 -0.000004250 11 6 -0.000075703 0.000061679 0.000203668 12 1 0.000011492 0.000009670 -0.000017057 13 1 0.000099390 -0.000008329 -0.000001620 14 6 -0.000075703 0.000061679 -0.000203668 15 1 0.000099390 -0.000008329 0.000001620 16 1 0.000011492 0.000009670 0.000017057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203668 RMS 0.000058298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151535 RMS 0.000023960 Search for a saddle point. Step number 18 out of a maximum of 100 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 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15448 0.00451 0.00877 0.00936 0.01010 Eigenvalues --- 0.01175 0.01593 0.01686 0.01717 0.01880 Eigenvalues --- 0.01965 0.02622 0.02695 0.02819 0.03484 Eigenvalues --- 0.03865 0.04892 0.04946 0.06161 0.06315 Eigenvalues --- 0.06335 0.07622 0.08174 0.08578 0.13388 Eigenvalues --- 0.13534 0.15825 0.17728 0.26291 0.27906 Eigenvalues --- 0.29710 0.35029 0.37864 0.39905 0.40634 Eigenvalues --- 0.40772 0.41243 0.41378 0.41917 0.77288 Eigenvalues --- 0.83865 1.21983 Eigenvectors required to have negative eigenvalues: R16 R4 R12 R13 R5 1 -0.38082 0.25275 0.25275 0.24261 0.24261 A3 A18 A20 A7 A29 1 -0.18305 -0.18305 0.18277 0.18277 -0.17951 RFO step: Lambda0=3.543063995D-09 Lambda=-3.86106057D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029674 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08003 0.00004 0.00000 0.00010 0.00010 2.08013 R2 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R3 2.61142 -0.00005 0.00000 -0.00016 -0.00016 2.61126 R4 4.53817 0.00005 0.00000 0.00186 0.00186 4.54003 R5 4.47556 0.00001 0.00000 0.00024 0.00024 4.47580 R6 2.08218 0.00000 0.00000 0.00001 0.00001 2.08220 R7 2.64087 -0.00002 0.00000 0.00002 0.00002 2.64089 R8 2.08218 0.00000 0.00000 0.00001 0.00001 2.08220 R9 2.61142 -0.00005 0.00000 -0.00016 -0.00016 2.61126 R10 2.08003 0.00004 0.00000 0.00010 0.00010 2.08013 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R12 4.53817 0.00005 0.00000 0.00186 0.00186 4.54003 R13 4.47556 0.00001 0.00000 0.00024 0.00024 4.47580 R14 2.07922 -0.00001 0.00000 -0.00007 -0.00007 2.07915 R15 2.07778 0.00006 0.00000 0.00018 0.00018 2.07796 R16 2.61298 0.00015 0.00000 0.00047 0.00047 2.61344 R17 2.07778 0.00006 0.00000 0.00018 0.00018 2.07796 R18 2.07922 -0.00001 0.00000 -0.00007 -0.00007 2.07915 A1 2.00276 0.00000 0.00000 -0.00007 -0.00007 2.00269 A2 2.11628 -0.00001 0.00000 -0.00006 -0.00006 2.11622 A3 2.01487 0.00000 0.00000 -0.00034 -0.00034 2.01454 A4 2.09426 0.00000 0.00000 0.00013 0.00013 2.09438 A5 1.47872 -0.00001 0.00000 0.00001 0.00001 1.47873 A6 1.56555 0.00003 0.00000 0.00037 0.00037 1.56592 A7 1.10747 0.00001 0.00000 0.00016 0.00016 1.10763 A8 2.08821 -0.00002 0.00000 -0.00010 -0.00010 2.08811 A9 2.11521 0.00002 0.00000 0.00009 0.00009 2.11530 A10 2.06630 0.00000 0.00000 -0.00006 -0.00006 2.06623 A11 2.06630 0.00000 0.00000 -0.00006 -0.00006 2.06623 A12 2.11521 0.00002 0.00000 0.00009 0.00009 2.11530 A13 2.08821 -0.00002 0.00000 -0.00010 -0.00010 2.08811 A14 2.11628 -0.00001 0.00000 -0.00006 -0.00006 2.11622 A15 2.09426 0.00000 0.00000 0.00013 0.00013 2.09438 A16 1.56555 0.00003 0.00000 0.00037 0.00037 1.56592 A17 2.00276 0.00000 0.00000 -0.00007 -0.00007 2.00269 A18 2.01487 0.00000 0.00000 -0.00034 -0.00034 2.01454 A19 1.47872 -0.00001 0.00000 0.00001 0.00001 1.47873 A20 1.10747 0.00001 0.00000 0.00016 0.00016 1.10763 A21 1.28680 0.00001 0.00000 -0.00010 -0.00010 1.28670 A22 2.05664 0.00001 0.00000 0.00068 0.00068 2.05732 A23 1.72179 -0.00002 0.00000 -0.00001 -0.00001 1.72178 A24 2.01162 0.00001 0.00000 0.00019 0.00019 2.01181 A25 2.09415 0.00001 0.00000 -0.00015 -0.00015 2.09400 A26 2.09517 -0.00002 0.00000 -0.00028 -0.00028 2.09489 A27 1.08075 -0.00001 0.00000 -0.00053 -0.00053 1.08022 A28 1.72179 -0.00002 0.00000 -0.00001 -0.00001 1.72178 A29 2.05664 0.00001 0.00000 0.00068 0.00068 2.05732 A30 1.28680 0.00001 0.00000 -0.00010 -0.00010 1.28670 A31 2.09517 -0.00002 0.00000 -0.00028 -0.00028 2.09489 A32 2.09415 0.00001 0.00000 -0.00015 -0.00015 2.09400 A33 2.01162 0.00001 0.00000 0.00019 0.00019 2.01181 A34 1.08075 -0.00001 0.00000 -0.00053 -0.00053 1.08022 D1 1.78571 -0.00001 0.00000 -0.00019 -0.00019 1.78552 D2 -1.74912 -0.00003 0.00000 -0.00019 -0.00019 -1.74932 D3 0.10750 0.00000 0.00000 0.00001 0.00001 0.10751 D4 -2.71625 0.00000 0.00000 -0.00035 -0.00035 -2.71660 D5 0.60381 0.00001 0.00000 0.00011 0.00011 0.60391 D6 0.01188 -0.00002 0.00000 -0.00040 -0.00040 0.01148 D7 -2.95126 -0.00001 0.00000 0.00006 0.00006 -2.95119 D8 1.47326 -0.00001 0.00000 -0.00018 -0.00018 1.47308 D9 -1.48987 0.00000 0.00000 0.00028 0.00028 -1.48959 D10 -0.23652 0.00001 0.00000 -0.00010 -0.00010 -0.23661 D11 -2.24260 0.00001 0.00000 0.00002 0.00002 -2.24258 D12 1.94331 0.00001 0.00000 -0.00007 -0.00007 1.94324 D13 -2.16844 -0.00001 0.00000 -0.00032 -0.00032 -2.16876 D14 -0.24165 0.00001 0.00000 -0.00023 -0.00023 -0.24187 D15 2.04076 -0.00002 0.00000 -0.00016 -0.00016 2.04060 D16 2.96531 -0.00001 0.00000 -0.00046 -0.00046 2.96485 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96531 0.00001 0.00000 0.00046 0.00046 -2.96485 D20 -0.60381 -0.00001 0.00000 -0.00011 -0.00011 -0.60391 D21 2.95126 0.00001 0.00000 -0.00006 -0.00006 2.95119 D22 1.48987 0.00000 0.00000 -0.00028 -0.00028 1.48959 D23 2.71625 0.00000 0.00000 0.00035 0.00035 2.71660 D24 -0.01188 0.00002 0.00000 0.00040 0.00040 -0.01148 D25 -1.47326 0.00001 0.00000 0.00018 0.00018 -1.47308 D26 1.74912 0.00003 0.00000 0.00019 0.00019 1.74932 D27 -1.78571 0.00001 0.00000 0.00019 0.00019 -1.78552 D28 -0.10750 0.00000 0.00000 -0.00001 -0.00001 -0.10751 D29 -1.94331 -0.00001 0.00000 0.00007 0.00007 -1.94324 D30 0.23652 -0.00001 0.00000 0.00010 0.00010 0.23661 D31 2.24260 -0.00001 0.00000 -0.00002 -0.00002 2.24258 D32 -2.04076 0.00002 0.00000 0.00016 0.00016 -2.04060 D33 0.24165 -0.00001 0.00000 0.00023 0.00023 0.24187 D34 2.16844 0.00001 0.00000 0.00032 0.00032 2.16876 D35 0.11144 0.00000 0.00000 0.00010 0.00010 0.11154 D36 1.58084 0.00002 0.00000 0.00036 0.00036 1.58120 D37 -1.98519 0.00003 0.00000 -0.00028 -0.00028 -1.98547 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.25705 0.00002 0.00000 -0.00071 -0.00071 -2.25776 D40 1.32903 0.00001 0.00000 -0.00012 -0.00012 1.32891 D41 -1.32903 -0.00001 0.00000 0.00012 0.00012 -1.32891 D42 2.69711 0.00001 0.00000 -0.00059 -0.00059 2.69652 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.25705 -0.00002 0.00000 0.00071 0.00071 2.25776 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.69711 -0.00001 0.00000 0.00059 0.00059 -2.69652 D47 -0.11144 0.00000 0.00000 -0.00010 -0.00010 -0.11154 D48 1.98519 -0.00003 0.00000 0.00028 0.00028 1.98547 D49 -1.58084 -0.00002 0.00000 -0.00036 -0.00036 -1.58120 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.912876D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,13) 2.4015 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3684 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,15) 2.4015 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3684 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0995 -DE/DX = 0.0001 ! ! R16 R(11,14) 1.3827 -DE/DX = 0.0002 ! ! R17 R(14,15) 1.0995 -DE/DX = 0.0001 ! ! R18 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7499 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.254 -DE/DX = 0.0 ! ! A3 A(2,1,13) 115.4437 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.992 -DE/DX = 0.0 ! ! A5 A(3,1,13) 84.7244 -DE/DX = 0.0 ! ! A6 A(4,1,13) 89.6993 -DE/DX = 0.0 ! ! A7 A(1,2,11) 63.4535 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6456 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.1924 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3901 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3901 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1924 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6456 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.254 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.992 -DE/DX = 0.0 ! ! A16 A(6,8,15) 89.6993 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7499 -DE/DX = 0.0 ! ! A18 A(9,8,15) 115.4437 -DE/DX = 0.0 ! ! A19 A(10,8,15) 84.7244 -DE/DX = 0.0 ! ! A20 A(8,9,14) 63.4535 -DE/DX = 0.0 ! ! A21 A(2,11,12) 73.7284 -DE/DX = 0.0 ! ! A22 A(2,11,13) 117.8365 -DE/DX = 0.0 ! ! A23 A(2,11,14) 98.6514 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2574 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9859 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.0446 -DE/DX = 0.0 ! ! A27 A(1,13,11) 61.9226 -DE/DX = 0.0 ! ! A28 A(9,14,11) 98.6514 -DE/DX = 0.0 ! ! A29 A(9,14,15) 117.8365 -DE/DX = 0.0 ! ! A30 A(9,14,16) 73.7284 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0446 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.9859 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2574 -DE/DX = 0.0 ! ! A34 A(8,15,14) 61.9226 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 102.3137 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -100.2174 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 6.1592 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.6294 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.5956 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6805 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -169.0945 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 84.4116 -DE/DX = 0.0 ! ! D9 D(13,1,4,6) -85.3633 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) -13.5514 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) -128.4913 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) 111.3433 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -124.2425 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -13.8453 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 116.9268 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.8998 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8998 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -34.5956 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 169.0945 -DE/DX = 0.0 ! ! D22 D(4,6,8,15) 85.3633 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 155.6294 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6805 -DE/DX = 0.0 ! ! D25 D(7,6,8,15) -84.4116 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) 100.2174 -DE/DX = 0.0 ! ! D27 D(10,8,9,14) -102.3137 -DE/DX = 0.0 ! ! D28 D(15,8,9,14) -6.1592 -DE/DX = 0.0 ! ! D29 D(6,8,15,14) -111.3433 -DE/DX = 0.0 ! ! D30 D(9,8,15,14) 13.5514 -DE/DX = 0.0 ! ! D31 D(10,8,15,14) 128.4913 -DE/DX = 0.0 ! ! D32 D(8,9,14,11) -116.9268 -DE/DX = 0.0 ! ! D33 D(8,9,14,15) 13.8453 -DE/DX = 0.0 ! ! D34 D(8,9,14,16) 124.2425 -DE/DX = 0.0 ! ! D35 D(2,11,13,1) 6.3848 -DE/DX = 0.0 ! ! D36 D(12,11,13,1) 90.5754 -DE/DX = 0.0 ! ! D37 D(14,11,13,1) -113.743 -DE/DX = 0.0 ! ! D38 D(2,11,14,9) 0.0 -DE/DX = 0.0 ! ! D39 D(2,11,14,15) -129.3193 -DE/DX = 0.0 ! ! D40 D(2,11,14,16) 76.1478 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -76.1478 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 154.5328 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0 -DE/DX = 0.0 ! ! D44 D(13,11,14,9) 129.3193 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -154.5328 -DE/DX = 0.0 ! ! D47 D(9,14,15,8) -6.3848 -DE/DX = 0.0 ! ! D48 D(11,14,15,8) 113.743 -DE/DX = 0.0 ! ! D49 D(16,14,15,8) -90.5754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560099 -0.513334 1.414452 2 1 0 -1.516064 -0.109465 1.047619 3 1 0 -0.406315 -0.418619 2.498390 4 6 0 0.136611 -1.468331 0.698744 5 1 0 0.836378 -2.139091 1.222641 6 6 0 0.136611 -1.468331 -0.698744 7 1 0 0.836378 -2.139091 -1.222641 8 6 0 -0.560099 -0.513334 -1.414452 9 1 0 -1.516064 -0.109465 -1.047619 10 1 0 -0.406315 -0.418619 -2.498390 11 6 0 0.404929 1.229199 0.691364 12 1 0 -0.311282 1.857890 1.241268 13 1 0 1.320706 0.969896 1.241862 14 6 0 0.404929 1.229199 -0.691364 15 1 0 1.320706 0.969896 -1.241862 16 1 0 -0.311282 1.857890 -1.241268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100702 0.000000 3 H 1.098882 1.852527 0.000000 4 C 1.381905 2.167848 2.152995 0.000000 5 H 2.151749 3.111912 2.476256 1.101844 0.000000 6 C 2.421368 2.761817 3.408567 1.397488 2.152049 7 H 3.398160 3.848044 4.283734 2.152049 2.445282 8 C 2.828904 2.671848 3.917008 2.421368 3.398160 9 H 2.671848 2.095237 3.728444 2.761817 3.848044 10 H 3.917008 3.728444 4.996780 3.408567 4.283734 11 C 2.119094 2.368365 2.576580 2.710852 3.437119 12 H 2.390525 2.315057 2.602285 3.399808 4.158525 13 H 2.401497 3.041384 2.547438 2.764419 3.146545 14 C 2.898648 2.916556 3.680754 3.046484 3.898069 15 H 3.576786 3.801842 4.347420 3.333614 3.996767 16 H 3.568958 3.249767 4.379106 3.876597 4.833615 6 7 8 9 10 6 C 0.000000 7 H 1.101844 0.000000 8 C 1.381905 2.151749 0.000000 9 H 2.167848 3.111912 1.100702 0.000000 10 H 2.152995 2.476256 1.098882 1.852527 0.000000 11 C 3.046484 3.898069 2.898648 2.916556 3.680754 12 H 3.876597 4.833615 3.568958 3.249767 4.379106 13 H 3.333614 3.996767 3.576786 3.801842 4.347420 14 C 2.710852 3.437119 2.119094 2.368365 2.576580 15 H 2.764419 3.146545 2.401497 3.041384 2.547438 16 H 3.399808 4.158525 2.390525 2.315057 2.602285 11 12 13 14 15 11 C 0.000000 12 H 1.100275 0.000000 13 H 1.099515 1.857934 0.000000 14 C 1.382728 2.154826 2.154819 0.000000 15 H 2.154819 3.101266 2.483723 1.099515 0.000000 16 H 2.154826 2.482535 3.101266 1.100275 1.857934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517146 -0.377060 1.414452 2 1 0 -1.508392 -0.069796 1.047619 3 1 0 -0.373492 -0.267589 2.498390 4 6 0 0.270668 -1.258408 0.698744 5 1 0 1.033390 -1.856611 1.222641 6 6 0 0.270668 -1.258408 -0.698744 7 1 0 1.033390 -1.856611 -1.222641 8 6 0 -0.517146 -0.377060 -1.414452 9 1 0 -1.508392 -0.069796 -1.047619 10 1 0 -0.373492 -0.267589 -2.498390 11 6 0 0.270668 1.452435 0.691364 12 1 0 -0.504254 2.007148 1.241268 13 1 0 1.207613 1.285048 1.241862 14 6 0 0.270668 1.452435 -0.691364 15 1 0 1.207613 1.285048 -1.241862 16 1 0 -0.504254 2.007148 -1.241268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759392 3.8594187 2.4543697 ********************************************************************** 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 -- -1.36478 -1.17083 -1.10556 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58401 -0.53129 -0.51044 Alpha occ. eigenvalues -- -0.49733 -0.46891 -0.45569 -0.43862 -0.42473 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03381 0.10687 0.15322 0.15509 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16857 0.16978 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20525 0.20546 0.20738 Alpha virt. eigenvalues -- 0.21909 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890055 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878537 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897609 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895420 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891977 0.000000 0.000000 0.000000 14 C 0.000000 4.212125 0.000000 0.000000 15 H 0.000000 0.000000 0.891977 0.000000 16 H 0.000000 0.000000 0.000000 0.895420 Mulliken charges: 1 1 C -0.169126 2 H 0.109945 3 H 0.102391 4 C -0.165152 5 H 0.121463 6 C -0.165152 7 H 0.121463 8 C -0.169126 9 H 0.109945 10 H 0.102391 11 C -0.212125 12 H 0.104580 13 H 0.108023 14 C -0.212125 15 H 0.108023 16 H 0.104580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043210 4 C -0.043689 6 C -0.043689 8 C 0.043210 11 C 0.000478 14 C 0.000478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1204 Y= 0.5466 Z= 0.0000 Tot= 0.5597 N-N= 1.422028940810D+02 E-N=-2.403728053940D+02 KE=-2.140111174101D+01 Symmetry A' KE=-1.299031275608D+01 Symmetry A" KE=-8.410798984928D+00 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|JAB213|14-Dec-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||opt+frq 3-21|| 0,1|C,-0.5600991314,-0.5133343701,1.414451902|H,-1.5160641252,-0.10946 54544,1.0476185543|H,-0.4063151301,-0.4186193861,2.4983900054|C,0.1366 107256,-1.4683313787,0.698744086|H,0.8363779067,-2.1390911093,1.222640 9895|C,0.1366107256,-1.4683313787,-0.698744086|H,0.8363779067,-2.13909 11093,-1.2226409895|C,-0.5600991314,-0.5133343701,-1.414451902|H,-1.51 60641252,-0.1094654544,-1.0476185543|H,-0.4063151301,-0.4186193861,-2. 4983900054|C,0.4049288352,1.2291992561,0.6913638594|H,-0.3112824363,1. 8578904339,1.2412675097|H,1.3207057995,0.9698959435,1.2418617053|C,0.4 049288352,1.2291992561,-0.6913638594|H,1.3207057995,0.9698959435,-1.24 18617053|H,-0.3112824363,1.8578904339,-1.2412675097||Version=EM64W-G09 RevD.01|State=1-A'|HF=0.1116549|RMSD=4.461e-009|RMSF=5.830e-005|Dipole =-0.0258406,0.2186843,0.|PG=CS [X(C6H10)]||@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:27:51 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=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" ------------ opt+frq 3-21 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5600991314,-0.5133343701,1.414451902 H,0,-1.5160641252,-0.1094654544,1.0476185543 H,0,-0.4063151301,-0.4186193861,2.4983900054 C,0,0.1366107256,-1.4683313787,0.698744086 H,0,0.8363779067,-2.1390911093,1.2226409895 C,0,0.1366107256,-1.4683313787,-0.698744086 H,0,0.8363779067,-2.1390911093,-1.2226409895 C,0,-0.5600991314,-0.5133343701,-1.414451902 H,0,-1.5160641252,-0.1094654544,-1.0476185543 H,0,-0.4063151301,-0.4186193861,-2.4983900054 C,0,0.4049288352,1.2291992561,0.6913638594 H,0,-0.3112824363,1.8578904339,1.2412675097 H,0,1.3207057995,0.9698959435,1.2418617053 C,0,0.4049288352,1.2291992561,-0.6913638594 H,0,1.3207057995,0.9698959435,-1.2418617053 H,0,-0.3112824363,1.8578904339,-1.2412675097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.4015 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3684 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3819 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(8,15) 2.4015 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.3684 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1003 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3827 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7499 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.254 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 115.4437 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.992 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 84.7244 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 89.6993 calculate D2E/DX2 analytically ! ! A7 A(1,2,11) 63.4535 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.6456 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.1924 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3901 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.3901 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1924 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 119.6456 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 121.254 calculate D2E/DX2 analytically ! ! A15 A(6,8,10) 119.992 calculate D2E/DX2 analytically ! ! A16 A(6,8,15) 89.6993 calculate D2E/DX2 analytically ! ! A17 A(9,8,10) 114.7499 calculate D2E/DX2 analytically ! ! A18 A(9,8,15) 115.4437 calculate D2E/DX2 analytically ! ! A19 A(10,8,15) 84.7244 calculate D2E/DX2 analytically ! ! A20 A(8,9,14) 63.4535 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 73.7284 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 117.8365 calculate D2E/DX2 analytically ! ! A23 A(2,11,14) 98.6514 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.2574 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.9859 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.0446 calculate D2E/DX2 analytically ! ! A27 A(1,13,11) 61.9226 calculate D2E/DX2 analytically ! ! A28 A(9,14,11) 98.6514 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 117.8365 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 73.7284 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.0446 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 119.9859 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.2574 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 61.9226 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 102.3137 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -100.2174 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 6.1592 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.6294 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 34.5956 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.6805 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -169.0945 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,5) 84.4116 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,6) -85.3633 calculate D2E/DX2 analytically ! ! D10 D(2,1,13,11) -13.5514 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,11) -128.4913 calculate D2E/DX2 analytically ! ! D12 D(4,1,13,11) 111.3433 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -124.2425 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) -13.8453 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,14) 116.9268 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.8998 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.8998 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -34.5956 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 169.0945 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,15) 85.3633 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 155.6294 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.6805 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,15) -84.4116 calculate D2E/DX2 analytically ! ! D26 D(6,8,9,14) 100.2174 calculate D2E/DX2 analytically ! ! D27 D(10,8,9,14) -102.3137 calculate D2E/DX2 analytically ! ! D28 D(15,8,9,14) -6.1592 calculate D2E/DX2 analytically ! ! D29 D(6,8,15,14) -111.3433 calculate D2E/DX2 analytically ! ! D30 D(9,8,15,14) 13.5514 calculate D2E/DX2 analytically ! ! D31 D(10,8,15,14) 128.4913 calculate D2E/DX2 analytically ! ! D32 D(8,9,14,11) -116.9268 calculate D2E/DX2 analytically ! ! D33 D(8,9,14,15) 13.8453 calculate D2E/DX2 analytically ! ! D34 D(8,9,14,16) 124.2425 calculate D2E/DX2 analytically ! ! D35 D(2,11,13,1) 6.3848 calculate D2E/DX2 analytically ! ! D36 D(12,11,13,1) 90.5754 calculate D2E/DX2 analytically ! ! D37 D(14,11,13,1) -113.743 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,9) 0.0 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,15) -129.3193 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,16) 76.1478 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -76.1478 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 154.5328 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,9) 129.3193 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,16) -154.5328 calculate D2E/DX2 analytically ! ! D47 D(9,14,15,8) -6.3848 calculate D2E/DX2 analytically ! ! D48 D(11,14,15,8) 113.743 calculate D2E/DX2 analytically ! ! D49 D(16,14,15,8) -90.5754 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 -0.560099 -0.513334 1.414452 2 1 0 -1.516064 -0.109465 1.047619 3 1 0 -0.406315 -0.418619 2.498390 4 6 0 0.136611 -1.468331 0.698744 5 1 0 0.836378 -2.139091 1.222641 6 6 0 0.136611 -1.468331 -0.698744 7 1 0 0.836378 -2.139091 -1.222641 8 6 0 -0.560099 -0.513334 -1.414452 9 1 0 -1.516064 -0.109465 -1.047619 10 1 0 -0.406315 -0.418619 -2.498390 11 6 0 0.404929 1.229199 0.691364 12 1 0 -0.311282 1.857890 1.241268 13 1 0 1.320706 0.969896 1.241862 14 6 0 0.404929 1.229199 -0.691364 15 1 0 1.320706 0.969896 -1.241862 16 1 0 -0.311282 1.857890 -1.241268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100702 0.000000 3 H 1.098882 1.852527 0.000000 4 C 1.381905 2.167848 2.152995 0.000000 5 H 2.151749 3.111912 2.476256 1.101844 0.000000 6 C 2.421368 2.761817 3.408567 1.397488 2.152049 7 H 3.398160 3.848044 4.283734 2.152049 2.445282 8 C 2.828904 2.671848 3.917008 2.421368 3.398160 9 H 2.671848 2.095237 3.728444 2.761817 3.848044 10 H 3.917008 3.728444 4.996780 3.408567 4.283734 11 C 2.119094 2.368365 2.576580 2.710852 3.437119 12 H 2.390525 2.315057 2.602285 3.399808 4.158525 13 H 2.401497 3.041384 2.547438 2.764419 3.146545 14 C 2.898648 2.916556 3.680754 3.046484 3.898069 15 H 3.576786 3.801842 4.347420 3.333614 3.996767 16 H 3.568958 3.249767 4.379106 3.876597 4.833615 6 7 8 9 10 6 C 0.000000 7 H 1.101844 0.000000 8 C 1.381905 2.151749 0.000000 9 H 2.167848 3.111912 1.100702 0.000000 10 H 2.152995 2.476256 1.098882 1.852527 0.000000 11 C 3.046484 3.898069 2.898648 2.916556 3.680754 12 H 3.876597 4.833615 3.568958 3.249767 4.379106 13 H 3.333614 3.996767 3.576786 3.801842 4.347420 14 C 2.710852 3.437119 2.119094 2.368365 2.576580 15 H 2.764419 3.146545 2.401497 3.041384 2.547438 16 H 3.399808 4.158525 2.390525 2.315057 2.602285 11 12 13 14 15 11 C 0.000000 12 H 1.100275 0.000000 13 H 1.099515 1.857934 0.000000 14 C 1.382728 2.154826 2.154819 0.000000 15 H 2.154819 3.101266 2.483723 1.099515 0.000000 16 H 2.154826 2.482535 3.101266 1.100275 1.857934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517146 -0.377060 1.414452 2 1 0 -1.508392 -0.069796 1.047619 3 1 0 -0.373492 -0.267589 2.498390 4 6 0 0.270668 -1.258408 0.698744 5 1 0 1.033390 -1.856611 1.222641 6 6 0 0.270668 -1.258408 -0.698744 7 1 0 1.033390 -1.856611 -1.222641 8 6 0 -0.517146 -0.377060 -1.414452 9 1 0 -1.508392 -0.069796 -1.047619 10 1 0 -0.373492 -0.267589 -2.498390 11 6 0 0.270668 1.452435 0.691364 12 1 0 -0.504254 2.007148 1.241268 13 1 0 1.207613 1.285048 1.241862 14 6 0 0.270668 1.452435 -0.691364 15 1 0 1.207613 1.285048 -1.241862 16 1 0 -0.504254 2.007148 -1.241268 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759392 3.8594187 2.4543697 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A' symmetry. There are 17 symmetry adapted cartesian basis functions of A" symmetry. There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 142.2028940810 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= T EigKep= 7.07D-01 NBF= 17 17 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Dielas alder\ii)\other method_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895128. 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) = 0.111654880615 A.U. after 2 cycles NFock= 1 Conv=0.40D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878752. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. LinEq1: Iter= 0 NonCon= 27 RMS=3.61D-01 Max=3.94D+00 NDo= 27 AX will form 27 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=5.79D-02 Max=2.70D-01 NDo= 27 LinEq1: Iter= 2 NonCon= 27 RMS=5.39D-03 Max=3.72D-02 NDo= 27 LinEq1: Iter= 3 NonCon= 27 RMS=7.62D-04 Max=8.38D-03 NDo= 27 LinEq1: Iter= 4 NonCon= 27 RMS=1.47D-04 Max=1.67D-03 NDo= 27 LinEq1: Iter= 5 NonCon= 27 RMS=1.98D-05 Max=9.15D-05 NDo= 27 LinEq1: Iter= 6 NonCon= 27 RMS=2.38D-06 Max=1.07D-05 NDo= 27 LinEq1: Iter= 7 NonCon= 27 RMS=2.17D-07 Max=1.28D-06 NDo= 27 LinEq1: Iter= 8 NonCon= 9 RMS=2.94D-08 Max=2.13D-07 NDo= 27 LinEq1: Iter= 9 NonCon= 0 RMS=3.31D-09 Max=1.36D-08 NDo= 27 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36478 -1.17083 -1.10556 -0.89142 -0.80929 Alpha occ. eigenvalues -- -0.68410 -0.61838 -0.58401 -0.53129 -0.51044 Alpha occ. eigenvalues -- -0.49733 -0.46891 -0.45569 -0.43862 -0.42473 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02314 0.03381 0.10687 0.15322 0.15509 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16857 0.16978 0.18789 Alpha virt. eigenvalues -- 0.18947 0.19149 0.20525 0.20546 0.20738 Alpha virt. eigenvalues -- 0.21909 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169126 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890055 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165152 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878537 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878537 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890055 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897609 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895420 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891977 0.000000 0.000000 0.000000 14 C 0.000000 4.212125 0.000000 0.000000 15 H 0.000000 0.000000 0.891977 0.000000 16 H 0.000000 0.000000 0.000000 0.895420 Mulliken charges: 1 1 C -0.169126 2 H 0.109945 3 H 0.102391 4 C -0.165152 5 H 0.121463 6 C -0.165152 7 H 0.121463 8 C -0.169126 9 H 0.109945 10 H 0.102391 11 C -0.212125 12 H 0.104580 13 H 0.108023 14 C -0.212125 15 H 0.108023 16 H 0.104580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043210 4 C -0.043689 6 C -0.043689 8 C 0.043210 11 C 0.000478 14 C 0.000478 APT charges: 1 1 C -0.032795 2 H 0.044912 3 H 0.067366 4 C -0.168970 5 H 0.101521 6 C -0.168970 7 H 0.101521 8 C -0.032795 9 H 0.044912 10 H 0.067366 11 C -0.129142 12 H 0.064601 13 H 0.052489 14 C -0.129142 15 H 0.052489 16 H 0.064601 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079483 4 C -0.067449 6 C -0.067449 8 C 0.079483 11 C -0.012052 14 C -0.012052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1204 Y= 0.5466 Z= 0.0000 Tot= 0.5597 N-N= 1.422028940810D+02 E-N=-2.403728053943D+02 KE=-2.140111174093D+01 Symmetry A' KE=-1.299031275594D+01 Symmetry A" KE=-8.410798984991D+00 Exact polarizability: 40.806 -8.068 66.957 0.000 0.000 74.375 Approx polarizability: 28.175 -6.958 55.510 0.000 0.000 63.284 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3612 -6.7647 -6.5560 -3.3164 -0.0029 0.0131 Low frequencies --- 0.0284 146.4128 246.5438 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2737742 2.2937054 1.4103886 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 -- -956.3612 146.4111 246.5437 Red. masses -- 6.2212 1.9521 4.8578 Frc consts -- 3.3525 0.0247 0.1740 IR Inten -- 5.6485 0.2691 0.3420 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.31 -0.09 0.06 -0.05 0.04 0.09 0.25 -0.16 2 1 -0.16 -0.26 0.08 0.01 -0.11 0.12 0.02 0.07 -0.14 3 1 0.05 0.08 -0.05 0.14 -0.04 0.03 0.06 0.25 -0.15 4 6 0.04 -0.03 -0.09 0.05 -0.01 -0.02 0.05 0.12 -0.08 5 1 -0.13 -0.11 0.05 0.11 0.01 -0.08 0.10 0.22 -0.03 6 6 0.04 -0.03 0.09 -0.05 0.01 -0.02 -0.05 -0.12 -0.08 7 1 -0.13 -0.11 -0.05 -0.11 -0.01 -0.08 -0.10 -0.22 -0.03 8 6 0.08 0.31 0.09 -0.06 0.05 0.04 -0.09 -0.25 -0.16 9 1 -0.16 -0.26 -0.08 -0.01 0.11 0.12 -0.02 -0.07 -0.14 10 1 0.05 0.08 0.05 -0.14 0.04 0.03 -0.06 -0.25 -0.15 11 6 -0.12 -0.29 0.13 -0.17 0.06 -0.02 -0.03 0.03 0.23 12 1 0.09 0.21 -0.06 -0.37 0.02 -0.26 -0.03 0.14 0.15 13 1 0.09 0.22 -0.06 -0.29 0.22 0.23 -0.01 0.20 0.27 14 6 -0.12 -0.29 -0.13 0.17 -0.06 -0.02 0.03 -0.03 0.23 15 1 0.09 0.22 0.06 0.29 -0.22 0.23 0.01 -0.20 0.27 16 1 0.09 0.21 0.06 0.37 -0.02 -0.26 0.03 -0.14 0.15 4 5 6 A' A' A" Frequencies -- 272.5050 389.4222 422.1352 Red. masses -- 2.8214 2.8255 2.0648 Frc consts -- 0.1234 0.2525 0.2168 IR Inten -- 0.4658 0.0429 2.5023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.03 -0.03 0.05 -0.01 0.24 -0.05 -0.04 0.00 2 1 -0.15 -0.11 -0.12 -0.02 0.01 0.47 -0.12 -0.28 -0.02 3 1 -0.29 -0.04 -0.01 0.33 -0.08 0.21 -0.07 0.09 -0.01 4 6 0.09 0.17 0.00 -0.06 0.10 0.00 0.12 0.11 0.03 5 1 0.24 0.37 0.02 0.04 0.11 -0.12 0.36 0.38 0.00 6 6 0.09 0.17 0.00 -0.06 0.10 0.00 -0.12 -0.11 0.03 7 1 0.24 0.37 -0.02 0.04 0.11 0.12 -0.36 -0.38 0.00 8 6 -0.16 -0.03 0.03 0.05 -0.01 -0.24 0.05 0.04 0.00 9 1 -0.15 -0.11 0.12 -0.02 0.01 -0.47 0.12 0.28 -0.02 10 1 -0.29 -0.04 0.01 0.33 -0.08 -0.21 0.07 -0.09 -0.01 11 6 0.07 -0.13 0.00 -0.02 -0.09 0.00 -0.03 -0.12 -0.02 12 1 0.14 -0.04 0.01 -0.01 -0.07 -0.01 -0.02 -0.17 0.04 13 1 0.05 -0.25 0.00 0.00 -0.05 -0.01 -0.02 -0.20 -0.05 14 6 0.07 -0.13 0.00 -0.02 -0.09 0.00 0.03 0.12 -0.02 15 1 0.05 -0.25 0.00 0.00 -0.05 0.01 0.02 0.20 -0.05 16 1 0.14 -0.04 -0.01 -0.01 -0.07 0.01 0.02 0.17 0.04 7 8 9 A" A" A' Frequencies -- 505.9904 629.5691 685.3019 Red. masses -- 3.5550 2.0820 1.0990 Frc consts -- 0.5363 0.4862 0.3041 IR Inten -- 0.8478 0.5535 1.2933 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.12 0.00 0.07 -0.02 -0.07 0.01 0.00 0.00 2 1 -0.02 0.02 0.18 0.19 -0.09 -0.48 0.01 0.01 0.03 3 1 0.24 0.15 -0.01 -0.31 0.13 -0.05 0.05 0.00 0.00 4 6 -0.09 -0.07 0.02 0.12 -0.11 0.11 0.02 -0.01 0.00 5 1 -0.26 -0.25 0.06 0.05 -0.24 0.03 0.00 -0.03 0.00 6 6 0.09 0.07 0.02 -0.12 0.11 0.11 0.02 -0.01 0.00 7 1 0.26 0.25 0.06 -0.05 0.24 0.03 0.00 -0.03 0.00 8 6 -0.08 -0.12 0.00 -0.07 0.02 -0.07 0.01 0.00 0.00 9 1 0.02 -0.02 0.18 -0.19 0.09 -0.48 0.01 0.01 -0.03 10 1 -0.24 -0.15 -0.01 0.31 -0.13 -0.05 0.05 0.00 0.00 11 6 -0.11 -0.26 -0.04 -0.01 -0.01 0.00 -0.05 0.02 0.00 12 1 -0.12 -0.24 -0.03 -0.03 -0.03 -0.01 0.29 0.38 0.11 13 1 -0.10 -0.24 -0.02 0.00 0.03 0.01 -0.07 -0.48 -0.11 14 6 0.11 0.26 -0.04 0.01 0.01 0.00 -0.05 0.02 0.00 15 1 0.10 0.24 -0.02 0.00 -0.03 0.01 -0.07 -0.48 0.11 16 1 0.12 0.24 -0.03 0.03 0.03 -0.01 0.29 0.38 -0.11 10 11 12 A' A" A' Frequencies -- 729.4717 816.8244 876.0927 Red. masses -- 1.1439 1.2526 1.0229 Frc consts -- 0.3586 0.4924 0.4626 IR Inten -- 20.2670 0.3677 0.3635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 2 1 -0.15 -0.25 0.14 -0.18 -0.35 0.12 0.01 0.04 0.01 3 1 0.31 0.34 -0.11 0.30 0.44 -0.13 0.02 0.01 0.00 4 6 -0.04 -0.05 0.00 -0.03 -0.07 0.02 0.00 -0.01 0.00 5 1 0.26 0.31 -0.03 0.07 0.04 0.01 0.03 0.03 0.00 6 6 -0.04 -0.05 0.00 0.03 0.07 0.02 0.00 -0.01 0.00 7 1 0.26 0.31 0.03 -0.07 -0.04 0.01 0.03 0.03 0.00 8 6 -0.02 0.00 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 9 1 -0.15 -0.25 -0.14 0.18 0.35 0.12 0.01 0.04 -0.01 10 1 0.31 0.34 0.11 -0.30 -0.44 -0.13 0.02 0.01 0.00 11 6 0.02 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 12 1 0.02 0.00 0.02 0.04 0.04 0.03 -0.13 0.23 -0.42 13 1 0.02 -0.01 -0.01 0.04 0.04 -0.02 -0.26 -0.09 0.42 14 6 0.02 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 15 1 0.02 -0.01 0.01 -0.04 -0.04 -0.02 -0.26 -0.09 -0.42 16 1 0.02 0.00 -0.02 -0.04 -0.04 0.03 -0.13 0.23 0.42 13 14 15 A' A' A" Frequencies -- 916.3510 923.2258 938.4748 Red. masses -- 1.2152 1.1520 1.0719 Frc consts -- 0.6012 0.5785 0.5562 IR Inten -- 2.2810 29.2104 0.9469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 0.03 0.02 -0.01 0.01 0.00 0.00 2 1 -0.20 -0.34 0.20 0.10 0.25 -0.01 0.03 0.06 0.00 3 1 -0.02 -0.32 0.05 -0.13 -0.37 0.05 0.03 0.01 -0.01 4 6 0.02 -0.01 -0.03 -0.05 -0.05 -0.01 0.01 -0.01 0.00 5 1 -0.07 -0.08 0.02 0.32 0.37 -0.05 0.03 -0.01 -0.02 6 6 0.02 -0.01 0.03 -0.05 -0.05 0.01 -0.01 0.01 0.00 7 1 -0.07 -0.08 -0.02 0.32 0.37 0.05 -0.03 0.01 -0.02 8 6 -0.05 -0.03 -0.01 0.03 0.02 0.01 -0.01 0.00 0.00 9 1 -0.20 -0.34 -0.20 0.10 0.25 0.01 -0.03 -0.06 0.00 10 1 -0.02 -0.32 -0.05 -0.13 -0.37 -0.05 -0.03 -0.01 -0.01 11 6 0.03 0.05 0.04 -0.01 0.00 0.01 -0.05 0.02 0.00 12 1 0.14 0.28 -0.05 0.05 0.08 0.01 0.23 0.42 -0.03 13 1 0.09 0.27 0.00 0.03 0.09 -0.04 -0.15 -0.49 0.04 14 6 0.03 0.05 -0.04 -0.01 0.00 -0.01 0.05 -0.02 0.00 15 1 0.09 0.27 0.00 0.03 0.09 0.04 0.15 0.49 0.04 16 1 0.14 0.28 0.05 0.05 0.08 -0.01 -0.23 -0.42 -0.03 16 17 18 A" A' A" Frequencies -- 984.3610 992.4193 1046.4399 Red. masses -- 1.4586 1.2846 1.0829 Frc consts -- 0.8327 0.7455 0.6986 IR Inten -- 4.6247 2.4740 1.3697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.04 -0.01 -0.09 -0.01 -0.03 0.00 2 1 -0.07 -0.17 0.02 -0.06 0.29 0.29 0.15 0.36 -0.10 3 1 0.06 0.15 -0.02 0.41 -0.27 -0.11 0.16 0.27 -0.06 4 6 0.08 0.11 -0.02 0.02 0.03 -0.03 0.00 0.01 0.00 5 1 -0.43 -0.48 0.05 -0.12 -0.02 0.13 0.02 0.04 0.02 6 6 -0.08 -0.11 -0.02 0.02 0.03 0.03 0.00 -0.01 0.00 7 1 0.43 0.48 0.05 -0.12 -0.02 -0.13 -0.02 -0.04 0.02 8 6 0.02 0.02 0.01 -0.04 -0.01 0.09 0.01 0.03 0.00 9 1 0.07 0.17 0.02 -0.06 0.29 -0.29 -0.15 -0.36 -0.10 10 1 -0.06 -0.15 -0.02 0.41 -0.27 0.11 -0.16 -0.27 -0.06 11 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.04 0.00 12 1 0.00 -0.01 0.02 -0.06 -0.12 0.03 -0.18 -0.32 0.06 13 1 0.00 -0.04 0.00 -0.03 -0.07 0.01 -0.11 -0.26 0.12 14 6 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.04 0.00 15 1 0.00 0.04 0.00 -0.03 -0.07 -0.01 0.11 0.26 0.12 16 1 0.00 0.01 0.02 -0.06 -0.12 -0.03 0.18 0.32 0.06 19 20 21 A" A' A" Frequencies -- 1088.4326 1100.6198 1101.1022 Red. masses -- 1.5757 1.2071 1.3599 Frc consts -- 1.0998 0.8615 0.9714 IR Inten -- 0.1026 35.3161 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.09 -0.04 -0.06 0.02 0.02 0.05 -0.06 2 1 0.02 -0.37 -0.22 0.11 0.34 -0.05 -0.15 -0.24 0.19 3 1 -0.35 0.21 0.11 0.13 0.26 -0.04 0.01 -0.38 0.00 4 6 -0.08 0.02 -0.06 0.02 0.00 0.01 0.02 -0.02 0.04 5 1 0.02 0.01 -0.21 -0.01 -0.01 0.05 -0.04 0.00 0.14 6 6 0.08 -0.02 -0.06 0.02 0.00 -0.01 -0.02 0.02 0.04 7 1 -0.02 -0.01 -0.21 -0.01 -0.01 -0.05 0.04 0.00 0.14 8 6 -0.05 -0.04 0.09 -0.04 -0.06 -0.02 -0.02 -0.05 -0.06 9 1 -0.02 0.37 -0.22 0.11 0.34 0.05 0.15 0.24 0.19 10 1 0.35 -0.21 0.11 0.13 0.26 0.04 -0.01 0.38 0.00 11 6 0.01 0.04 -0.01 -0.02 -0.04 0.00 0.03 0.08 -0.01 12 1 -0.06 -0.12 0.04 0.16 0.31 -0.09 -0.14 -0.27 0.10 13 1 -0.05 -0.19 0.01 0.12 0.35 -0.11 -0.08 -0.30 0.04 14 6 -0.01 -0.04 -0.01 -0.02 -0.04 0.00 -0.03 -0.08 -0.01 15 1 0.05 0.19 0.01 0.12 0.35 0.11 0.08 0.30 0.04 16 1 0.06 0.12 0.04 0.16 0.31 0.09 0.14 0.27 0.10 22 23 24 A" A' A" Frequencies -- 1170.5128 1208.2983 1268.0105 Red. masses -- 1.4780 1.1969 1.1692 Frc consts -- 1.1931 1.0296 1.1076 IR Inten -- 0.0818 0.2401 0.4089 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.02 0.05 0.06 -0.05 0.00 2 1 -0.03 -0.07 0.03 -0.03 0.01 0.10 0.10 -0.12 -0.18 3 1 -0.02 -0.01 0.00 -0.11 0.05 0.06 0.05 0.00 -0.01 4 6 0.00 0.00 0.00 0.03 -0.05 0.05 -0.02 0.01 -0.04 5 1 0.00 -0.01 0.00 -0.16 0.22 0.62 -0.22 0.27 0.56 6 6 0.00 0.00 0.00 0.03 -0.05 -0.05 0.02 -0.01 -0.04 7 1 0.00 0.01 0.00 -0.16 0.22 -0.62 0.22 -0.27 0.56 8 6 0.00 -0.01 0.00 -0.01 0.02 -0.05 -0.06 0.05 0.00 9 1 0.03 0.07 0.03 -0.03 0.01 -0.10 -0.10 0.12 -0.18 10 1 0.02 0.01 0.00 -0.11 0.05 -0.06 -0.05 0.00 -0.01 11 6 0.14 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.10 0.13 -0.47 -0.02 -0.04 0.01 0.03 0.05 -0.02 13 1 -0.15 -0.02 0.45 -0.01 -0.03 0.01 0.00 0.01 0.00 14 6 -0.14 0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 15 1 0.15 0.02 0.45 -0.01 -0.03 -0.01 0.00 -0.01 0.00 16 1 0.10 -0.13 -0.47 -0.02 -0.04 -0.01 -0.03 -0.05 -0.02 25 26 27 A' A' A" Frequencies -- 1353.7109 1370.7444 1393.0116 Red. masses -- 1.1973 1.2468 1.1026 Frc consts -- 1.2927 1.3803 1.2606 IR Inten -- 0.0229 0.4086 0.7146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.04 0.04 0.00 0.03 -0.02 -0.02 2 1 -0.06 0.16 0.19 -0.13 0.15 0.36 -0.10 0.13 0.40 3 1 -0.11 0.11 0.03 -0.22 0.08 0.04 -0.40 0.22 0.03 4 6 0.04 -0.04 0.02 0.05 -0.05 0.05 0.03 -0.03 -0.03 5 1 0.10 -0.09 -0.13 0.13 -0.15 -0.18 -0.03 0.04 0.13 6 6 0.04 -0.04 -0.02 0.05 -0.05 -0.05 -0.03 0.03 -0.03 7 1 0.10 -0.09 0.13 0.13 -0.15 0.18 0.03 -0.04 0.13 8 6 -0.04 0.02 -0.02 -0.04 0.04 0.00 -0.03 0.02 -0.02 9 1 -0.06 0.16 -0.19 -0.13 0.15 -0.36 0.10 -0.13 0.40 10 1 -0.11 0.11 -0.03 -0.22 0.08 -0.04 0.40 -0.22 0.03 11 6 0.00 0.01 0.06 0.01 0.01 -0.02 0.00 0.00 -0.03 12 1 0.16 -0.09 0.39 -0.17 -0.02 -0.26 0.11 -0.02 0.16 13 1 -0.17 0.07 0.38 0.12 -0.11 -0.26 -0.09 0.07 0.15 14 6 0.00 0.01 -0.06 0.01 0.01 0.02 0.00 0.00 -0.03 15 1 -0.17 0.07 -0.38 0.12 -0.11 0.26 0.09 -0.07 0.15 16 1 0.16 -0.09 -0.39 -0.17 -0.02 0.26 -0.11 0.02 0.16 28 29 30 A" A' A' Frequencies -- 1395.5990 1483.9806 1540.9038 Red. masses -- 1.1157 1.8387 3.8023 Frc consts -- 1.2803 2.3857 5.3192 IR Inten -- 0.3101 0.9755 3.6775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.11 -0.08 -0.08 -0.01 -0.06 0.04 2 1 0.04 -0.07 -0.17 -0.07 0.03 0.42 0.08 0.19 -0.03 3 1 0.16 -0.10 -0.01 -0.43 0.21 -0.03 -0.09 0.22 0.00 4 6 -0.02 0.01 0.01 -0.05 0.06 -0.07 0.01 -0.01 -0.20 5 1 0.01 -0.02 -0.06 -0.12 0.09 0.07 -0.05 0.12 0.05 6 6 0.02 -0.01 0.01 -0.05 0.06 0.07 0.01 -0.01 0.20 7 1 -0.01 0.02 -0.06 -0.12 0.09 -0.07 -0.05 0.12 -0.05 8 6 0.01 -0.01 0.01 0.11 -0.08 0.08 -0.01 -0.06 -0.04 9 1 -0.04 0.07 -0.17 -0.07 0.03 -0.42 0.08 0.19 0.03 10 1 -0.16 0.10 -0.01 -0.43 0.21 0.03 -0.09 0.22 0.00 11 6 0.00 -0.01 -0.06 -0.01 -0.02 -0.05 0.02 0.06 0.28 12 1 0.27 -0.03 0.36 0.10 0.05 0.04 -0.33 -0.08 -0.11 13 1 -0.22 0.17 0.37 -0.04 0.08 0.04 0.17 -0.29 -0.12 14 6 0.00 0.01 -0.06 -0.01 -0.02 0.05 0.02 0.06 -0.28 15 1 0.22 -0.17 0.37 -0.04 0.08 -0.04 0.17 -0.29 0.12 16 1 -0.27 0.03 0.36 0.10 0.05 -0.04 -0.33 -0.08 0.11 31 32 33 A" A' A" Frequencies -- 1689.5790 1720.5623 3144.7972 Red. masses -- 6.6515 8.8680 1.0978 Frc consts -- 11.1874 15.4673 6.3966 IR Inten -- 3.8919 0.0624 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.20 -0.19 0.12 -0.10 -0.15 0.01 0.00 0.01 2 1 0.09 -0.07 0.21 -0.01 -0.12 0.17 -0.16 0.05 -0.06 3 1 -0.16 0.04 -0.16 0.03 -0.08 -0.10 -0.01 -0.01 -0.08 4 6 -0.22 0.23 0.21 -0.12 0.13 0.43 0.00 0.00 0.00 5 1 -0.01 -0.05 -0.36 -0.01 -0.07 0.00 0.06 -0.05 0.04 6 6 0.22 -0.23 0.21 -0.12 0.13 -0.43 0.00 0.00 0.00 7 1 0.01 0.05 -0.36 -0.01 -0.07 0.00 -0.06 0.05 0.04 8 6 -0.20 0.20 -0.19 0.12 -0.10 0.15 -0.01 0.00 0.01 9 1 -0.09 0.07 0.21 -0.01 -0.12 -0.17 0.16 -0.05 -0.06 10 1 0.16 -0.04 -0.16 0.03 -0.08 0.10 0.01 0.01 -0.08 11 6 -0.01 -0.01 0.01 -0.01 -0.02 0.31 -0.06 0.02 0.00 12 1 0.02 0.05 -0.02 -0.14 0.13 -0.03 0.35 -0.25 -0.26 13 1 0.01 0.01 -0.01 0.18 -0.04 -0.03 0.37 -0.06 0.24 14 6 0.01 0.01 0.01 -0.01 -0.02 -0.31 0.06 -0.02 0.00 15 1 -0.01 -0.01 -0.01 0.18 -0.04 0.03 -0.37 0.06 0.24 16 1 -0.02 -0.05 -0.02 -0.14 0.13 0.03 -0.35 0.25 -0.26 34 35 36 A' A" A' Frequencies -- 3149.4975 3150.9036 3174.1614 Red. masses -- 1.0938 1.0913 1.1076 Frc consts -- 6.3925 6.3835 6.5749 IR Inten -- 3.0408 0.8161 7.8942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.04 -0.04 0.01 -0.03 0.00 0.00 0.00 2 1 0.52 -0.16 0.18 0.45 -0.14 0.16 -0.01 0.00 0.00 3 1 0.02 0.04 0.31 0.02 0.04 0.28 -0.01 -0.01 -0.05 4 6 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 5 1 -0.18 0.14 -0.13 -0.24 0.19 -0.17 0.04 -0.04 0.03 6 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 7 1 -0.18 0.14 0.13 0.24 -0.19 -0.17 0.04 -0.04 -0.03 8 6 -0.04 0.01 0.04 0.04 -0.01 -0.03 0.00 0.00 0.00 9 1 0.52 -0.16 -0.18 -0.45 0.14 0.16 -0.01 0.00 0.00 10 1 0.02 0.04 -0.31 -0.02 -0.04 0.28 -0.01 -0.01 0.05 11 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.06 -0.03 -0.01 12 1 -0.04 0.02 0.03 0.11 -0.08 -0.08 -0.41 0.30 0.31 13 1 -0.02 0.00 -0.02 0.12 -0.02 0.07 -0.31 0.05 -0.21 14 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.06 -0.03 0.01 15 1 -0.02 0.00 0.02 -0.12 0.02 0.07 -0.31 0.05 0.21 16 1 -0.04 0.02 -0.03 -0.11 0.08 -0.08 -0.41 0.30 -0.31 37 38 39 A" A' A' Frequencies -- 3174.6591 3183.4966 3187.7901 Red. masses -- 1.0853 1.0860 1.0516 Frc consts -- 6.4444 6.4848 6.2961 IR Inten -- 12.4275 41.7926 18.3788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 2 1 0.26 -0.08 0.08 0.22 -0.07 0.07 0.06 -0.02 0.03 3 1 0.02 0.03 0.22 0.00 0.01 0.09 -0.01 -0.01 -0.07 4 6 -0.03 0.03 -0.02 -0.04 0.03 -0.02 0.00 0.00 0.00 5 1 0.42 -0.33 0.29 0.45 -0.35 0.31 0.05 -0.04 0.04 6 6 0.03 -0.03 -0.02 -0.04 0.03 0.02 0.00 0.00 0.00 7 1 -0.42 0.33 0.29 0.45 -0.35 -0.31 0.05 -0.04 -0.04 8 6 0.02 -0.01 -0.02 -0.02 0.00 0.02 0.00 0.00 0.00 9 1 -0.26 0.08 0.08 0.22 -0.07 -0.07 0.06 -0.02 -0.03 10 1 -0.02 -0.03 0.22 0.00 0.01 -0.09 -0.01 -0.01 0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.04 12 1 0.00 0.00 0.00 0.06 -0.04 -0.04 -0.27 0.19 0.17 13 1 0.02 0.00 0.01 -0.04 0.01 -0.02 0.50 -0.09 0.29 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.04 15 1 -0.02 0.00 0.01 -0.04 0.01 0.02 0.50 -0.09 -0.29 16 1 0.00 0.00 0.00 0.06 -0.04 0.04 -0.27 0.19 -0.17 40 41 42 A" A' A" Frequencies -- 3196.1371 3197.9630 3198.8474 Red. masses -- 1.0520 1.0547 1.0502 Frc consts -- 6.3314 6.3554 6.3316 IR Inten -- 3.2286 4.4656 39.6138 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.02 -0.01 -0.04 -0.01 0.01 0.02 2 1 -0.26 0.08 -0.11 -0.29 0.09 -0.13 0.20 -0.06 0.08 3 1 0.07 0.05 0.48 0.09 0.06 0.60 -0.05 -0.03 -0.34 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.02 -0.01 0.03 -0.02 0.02 0.03 -0.02 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.02 -0.01 0.03 -0.02 -0.02 -0.03 0.02 0.02 8 6 -0.02 0.01 -0.03 0.02 -0.01 0.04 0.01 -0.01 0.02 9 1 0.26 -0.08 -0.11 -0.29 0.09 0.13 -0.20 0.06 0.08 10 1 -0.07 -0.05 0.48 0.09 0.06 -0.60 0.05 0.03 -0.34 11 6 0.01 0.01 0.02 0.00 0.00 -0.01 0.01 0.01 0.03 12 1 0.19 -0.13 -0.13 -0.06 0.04 0.04 0.28 -0.19 -0.19 13 1 -0.27 0.05 -0.16 0.06 -0.01 0.03 -0.36 0.07 -0.20 14 6 -0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 -0.01 0.03 15 1 0.27 -0.05 -0.16 0.06 -0.01 -0.03 0.36 -0.07 -0.20 16 1 -0.19 0.13 -0.13 -0.06 0.04 -0.04 -0.28 0.19 -0.19 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.42374 467.61996 735.31758 X 0.03965 0.00000 0.99921 Y 0.99921 0.00000 -0.03965 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21001 0.18522 0.11779 Rotational constants (GHZ): 4.37594 3.85942 2.45437 1 imaginary frequencies ignored. Zero-point vibrational energy 371828.4 (Joules/Mol) 88.86913 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 210.65 354.72 392.07 560.29 607.36 (Kelvin) 728.01 905.81 986.00 1049.55 1175.23 1260.50 1318.42 1328.31 1350.25 1416.27 1427.87 1505.59 1566.01 1583.54 1584.24 1684.10 1738.47 1824.38 1947.69 1972.19 2004.23 2007.95 2135.11 2217.01 2430.92 2475.50 4524.66 4531.42 4533.44 4566.90 4567.62 4580.34 4586.51 4598.52 4601.15 4602.42 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147801 Thermal correction to Enthalpy= 0.148745 Thermal correction to Gibbs Free Energy= 0.112358 Sum of electronic and zero-point Energies= 0.253277 Sum of electronic and thermal Energies= 0.259456 Sum of electronic and thermal Enthalpies= 0.260400 Sum of electronic and thermal Free Energies= 0.224013 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.746 23.888 76.583 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.969 17.926 11.001 Vibration 1 0.617 1.907 2.718 Vibration 2 0.661 1.769 1.755 Vibration 3 0.676 1.724 1.580 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208451D-51 -51.680996 -118.999891 Total V=0 0.288702D+14 13.460450 30.993831 Vib (Bot) 0.529059D-64 -64.276496 -148.002101 Vib (Bot) 1 0.138635D+01 0.141872 0.326672 Vib (Bot) 2 0.792920D+00 -0.100771 -0.232033 Vib (Bot) 3 0.708295D+00 -0.149786 -0.344895 Vib (Bot) 4 0.461210D+00 -0.336101 -0.773902 Vib (Bot) 5 0.415276D+00 -0.381663 -0.878813 Vib (Bot) 6 0.323084D+00 -0.490685 -1.129844 Vib (V=0) 0.732740D+01 0.864950 1.991621 Vib (V=0) 1 0.197376D+01 0.295294 0.679938 Vib (V=0) 2 0.143740D+01 0.157578 0.362837 Vib (V=0) 3 0.136700D+01 0.135767 0.312615 Vib (V=0) 4 0.118023D+01 0.071967 0.165710 Vib (V=0) 5 0.114996D+01 0.060684 0.139731 Vib (V=0) 6 0.109530D+01 0.039533 0.091029 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134804D+06 5.129702 11.811576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072783 -0.000067313 -0.000049494 2 1 -0.000041282 -0.000006388 -0.000012587 3 1 -0.000008751 0.000003545 0.000004250 4 6 -0.000071225 -0.000012544 -0.000000390 5 1 0.000013295 0.000019681 0.000001445 6 6 -0.000071225 -0.000012544 0.000000390 7 1 0.000013295 0.000019681 -0.000001445 8 6 0.000072783 -0.000067313 0.000049494 9 1 -0.000041282 -0.000006388 0.000012587 10 1 -0.000008751 0.000003545 -0.000004250 11 6 -0.000075703 0.000061679 0.000203667 12 1 0.000011493 0.000009670 -0.000017057 13 1 0.000099390 -0.000008329 -0.000001620 14 6 -0.000075703 0.000061679 -0.000203667 15 1 0.000099390 -0.000008329 0.000001620 16 1 0.000011493 0.000009670 0.000017057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203667 RMS 0.000058298 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000151534 RMS 0.000023960 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 --- -0.11134 0.00228 0.01057 0.01103 0.01190 Eigenvalues --- 0.01364 0.01481 0.01607 0.01739 0.01853 Eigenvalues --- 0.02355 0.02443 0.02802 0.03212 0.03265 Eigenvalues --- 0.03592 0.04712 0.04948 0.05414 0.05509 Eigenvalues --- 0.07156 0.07291 0.08349 0.08958 0.11023 Eigenvalues --- 0.11586 0.11627 0.16408 0.27508 0.27592 Eigenvalues --- 0.32173 0.33695 0.35422 0.35955 0.36028 Eigenvalues --- 0.36429 0.36744 0.37007 0.45791 0.60064 Eigenvalues --- 0.61426 0.72737 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 A3 1 0.26435 0.26435 0.22153 0.22153 -0.20530 A18 A7 A20 D46 D42 1 -0.20530 0.20106 0.20106 -0.19745 0.19745 Angle between quadratic step and forces= 59.70 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027873 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.67D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08003 0.00004 0.00000 0.00012 0.00012 2.08015 R2 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R3 2.61142 -0.00005 0.00000 -0.00008 -0.00008 2.61134 R4 4.53817 0.00005 0.00000 0.00123 0.00123 4.53940 R5 4.47556 0.00001 0.00000 0.00072 0.00072 4.47628 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.64087 -0.00002 0.00000 -0.00002 -0.00002 2.64085 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.61142 -0.00005 0.00000 -0.00008 -0.00008 2.61134 R10 2.08003 0.00004 0.00000 0.00012 0.00012 2.08015 R11 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R12 4.53817 0.00005 0.00000 0.00123 0.00123 4.53940 R13 4.47556 0.00001 0.00000 0.00072 0.00072 4.47628 R14 2.07922 -0.00001 0.00000 -0.00011 -0.00011 2.07911 R15 2.07778 0.00006 0.00000 0.00023 0.00023 2.07801 R16 2.61298 0.00015 0.00000 0.00035 0.00035 2.61333 R17 2.07778 0.00006 0.00000 0.00023 0.00023 2.07801 R18 2.07922 -0.00001 0.00000 -0.00011 -0.00011 2.07911 A1 2.00276 0.00000 0.00000 -0.00012 -0.00012 2.00265 A2 2.11628 -0.00001 0.00000 -0.00013 -0.00013 2.11615 A3 2.01487 0.00000 0.00000 0.00019 0.00019 2.01506 A4 2.09426 0.00000 0.00000 0.00012 0.00012 2.09438 A5 1.47872 -0.00001 0.00000 0.00009 0.00009 1.47880 A6 1.56555 0.00003 0.00000 0.00008 0.00008 1.56563 A7 1.10747 0.00001 0.00000 -0.00015 -0.00015 1.10732 A8 2.08821 -0.00002 0.00000 -0.00001 -0.00001 2.08820 A9 2.11521 0.00002 0.00000 -0.00014 -0.00014 2.11507 A10 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A11 2.06630 0.00000 0.00000 0.00005 0.00005 2.06635 A12 2.11521 0.00002 0.00000 -0.00014 -0.00014 2.11507 A13 2.08821 -0.00002 0.00000 -0.00001 -0.00001 2.08820 A14 2.11628 -0.00001 0.00000 -0.00013 -0.00013 2.11615 A15 2.09426 0.00000 0.00000 0.00012 0.00012 2.09438 A16 1.56555 0.00003 0.00000 0.00008 0.00008 1.56563 A17 2.00276 0.00000 0.00000 -0.00012 -0.00012 2.00265 A18 2.01487 0.00000 0.00000 0.00019 0.00019 2.01506 A19 1.47872 -0.00001 0.00000 0.00009 0.00009 1.47880 A20 1.10747 0.00001 0.00000 -0.00015 -0.00015 1.10732 A21 1.28680 0.00001 0.00000 0.00031 0.00031 1.28711 A22 2.05664 0.00001 0.00000 0.00047 0.00047 2.05711 A23 1.72179 -0.00002 0.00000 -0.00019 -0.00019 1.72161 A24 2.01162 0.00001 0.00000 0.00037 0.00037 2.01199 A25 2.09415 0.00001 0.00000 0.00009 0.00009 2.09424 A26 2.09517 -0.00002 0.00000 -0.00062 -0.00062 2.09455 A27 1.08075 -0.00001 0.00000 -0.00037 -0.00037 1.08038 A28 1.72179 -0.00002 0.00000 -0.00019 -0.00019 1.72161 A29 2.05664 0.00001 0.00000 0.00047 0.00047 2.05711 A30 1.28680 0.00001 0.00000 0.00031 0.00031 1.28711 A31 2.09517 -0.00002 0.00000 -0.00062 -0.00062 2.09455 A32 2.09415 0.00001 0.00000 0.00009 0.00009 2.09424 A33 2.01162 0.00001 0.00000 0.00037 0.00037 2.01199 A34 1.08075 -0.00001 0.00000 -0.00037 -0.00037 1.08038 D1 1.78571 -0.00001 0.00000 -0.00019 -0.00019 1.78552 D2 -1.74912 -0.00003 0.00000 -0.00050 -0.00050 -1.74962 D3 0.10750 0.00000 0.00000 -0.00033 -0.00033 0.10717 D4 -2.71625 0.00000 0.00000 -0.00027 -0.00027 -2.71651 D5 0.60381 0.00001 0.00000 0.00038 0.00038 0.60419 D6 0.01188 -0.00002 0.00000 -0.00065 -0.00065 0.01123 D7 -2.95126 -0.00001 0.00000 0.00000 0.00000 -2.95126 D8 1.47326 -0.00001 0.00000 -0.00051 -0.00051 1.47275 D9 -1.48987 0.00000 0.00000 0.00014 0.00014 -1.48973 D10 -0.23652 0.00001 0.00000 0.00070 0.00070 -0.23582 D11 -2.24260 0.00001 0.00000 0.00077 0.00077 -2.24183 D12 1.94331 0.00001 0.00000 0.00066 0.00066 1.94396 D13 -2.16844 -0.00001 0.00000 0.00017 0.00017 -2.16827 D14 -0.24165 0.00001 0.00000 0.00068 0.00068 -0.24097 D15 2.04076 -0.00002 0.00000 0.00003 0.00003 2.04078 D16 2.96531 -0.00001 0.00000 -0.00065 -0.00065 2.96467 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96531 0.00001 0.00000 0.00065 0.00065 -2.96467 D20 -0.60381 -0.00001 0.00000 -0.00038 -0.00038 -0.60419 D21 2.95126 0.00001 0.00000 0.00000 0.00000 2.95126 D22 1.48987 0.00000 0.00000 -0.00014 -0.00014 1.48973 D23 2.71625 0.00000 0.00000 0.00027 0.00027 2.71651 D24 -0.01188 0.00002 0.00000 0.00065 0.00065 -0.01123 D25 -1.47326 0.00001 0.00000 0.00051 0.00051 -1.47275 D26 1.74912 0.00003 0.00000 0.00050 0.00050 1.74962 D27 -1.78571 0.00001 0.00000 0.00019 0.00019 -1.78552 D28 -0.10750 0.00000 0.00000 0.00033 0.00033 -0.10717 D29 -1.94331 -0.00001 0.00000 -0.00066 -0.00066 -1.94396 D30 0.23652 -0.00001 0.00000 -0.00070 -0.00070 0.23582 D31 2.24260 -0.00001 0.00000 -0.00077 -0.00077 2.24183 D32 -2.04076 0.00002 0.00000 -0.00003 -0.00003 -2.04078 D33 0.24165 -0.00001 0.00000 -0.00068 -0.00068 0.24097 D34 2.16844 0.00001 0.00000 -0.00017 -0.00017 2.16827 D35 0.11144 0.00000 0.00000 -0.00032 -0.00032 0.11112 D36 1.58084 0.00002 0.00000 0.00044 0.00044 1.58128 D37 -1.98519 0.00003 0.00000 0.00008 0.00008 -1.98511 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 -2.25705 0.00002 0.00000 -0.00005 -0.00006 -2.25710 D40 1.32903 0.00001 0.00000 0.00026 0.00026 1.32929 D41 -1.32903 -0.00001 0.00000 -0.00026 -0.00026 -1.32929 D42 2.69711 0.00001 0.00000 -0.00031 -0.00031 2.69679 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 2.25705 -0.00002 0.00000 0.00005 0.00006 2.25710 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 -2.69711 -0.00001 0.00000 0.00031 0.00031 -2.69679 D47 -0.11144 0.00000 0.00000 0.00032 0.00032 -0.11112 D48 1.98519 -0.00003 0.00000 -0.00008 -0.00008 1.98511 D49 -1.58084 -0.00002 0.00000 -0.00044 -0.00044 -1.58128 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-2.356696D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3819 -DE/DX = 0.0 ! ! R4 R(1,13) 2.4015 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3684 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1018 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3819 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R12 R(8,15) 2.4015 -DE/DX = 0.0 ! ! R13 R(9,14) 2.3684 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1003 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0995 -DE/DX = 0.0001 ! ! R16 R(11,14) 1.3827 -DE/DX = 0.0002 ! ! R17 R(14,15) 1.0995 -DE/DX = 0.0001 ! ! R18 R(14,16) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7499 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.254 -DE/DX = 0.0 ! ! A3 A(2,1,13) 115.4437 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.992 -DE/DX = 0.0 ! ! A5 A(3,1,13) 84.7244 -DE/DX = 0.0 ! ! A6 A(4,1,13) 89.6993 -DE/DX = 0.0 ! ! A7 A(1,2,11) 63.4535 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.6456 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.1924 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3901 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.3901 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.1924 -DE/DX = 0.0 ! ! A13 A(7,6,8) 119.6456 -DE/DX = 0.0 ! ! A14 A(6,8,9) 121.254 -DE/DX = 0.0 ! ! A15 A(6,8,10) 119.992 -DE/DX = 0.0 ! ! A16 A(6,8,15) 89.6993 -DE/DX = 0.0 ! ! A17 A(9,8,10) 114.7499 -DE/DX = 0.0 ! ! A18 A(9,8,15) 115.4437 -DE/DX = 0.0 ! ! A19 A(10,8,15) 84.7244 -DE/DX = 0.0 ! ! A20 A(8,9,14) 63.4535 -DE/DX = 0.0 ! ! A21 A(2,11,12) 73.7284 -DE/DX = 0.0 ! ! A22 A(2,11,13) 117.8365 -DE/DX = 0.0 ! ! A23 A(2,11,14) 98.6514 -DE/DX = 0.0 ! ! A24 A(12,11,13) 115.2574 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9859 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.0446 -DE/DX = 0.0 ! ! A27 A(1,13,11) 61.9226 -DE/DX = 0.0 ! ! A28 A(9,14,11) 98.6514 -DE/DX = 0.0 ! ! A29 A(9,14,15) 117.8365 -DE/DX = 0.0 ! ! A30 A(9,14,16) 73.7284 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.0446 -DE/DX = 0.0 ! ! A32 A(11,14,16) 119.9859 -DE/DX = 0.0 ! ! A33 A(15,14,16) 115.2574 -DE/DX = 0.0 ! ! A34 A(8,15,14) 61.9226 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 102.3137 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -100.2174 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 6.1592 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.6294 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 34.5956 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.6805 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) -169.0945 -DE/DX = 0.0 ! ! D8 D(13,1,4,5) 84.4116 -DE/DX = 0.0 ! ! D9 D(13,1,4,6) -85.3633 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) -13.5514 -DE/DX = 0.0 ! ! D11 D(3,1,13,11) -128.4913 -DE/DX = 0.0 ! ! D12 D(4,1,13,11) 111.3433 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -124.2425 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) -13.8453 -DE/DX = 0.0 ! ! D15 D(1,2,11,14) 116.9268 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.8998 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.8998 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -34.5956 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 169.0945 -DE/DX = 0.0 ! ! D22 D(4,6,8,15) 85.3633 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 155.6294 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.6805 -DE/DX = 0.0 ! ! D25 D(7,6,8,15) -84.4116 -DE/DX = 0.0 ! ! D26 D(6,8,9,14) 100.2174 -DE/DX = 0.0 ! ! D27 D(10,8,9,14) -102.3137 -DE/DX = 0.0 ! ! D28 D(15,8,9,14) -6.1592 -DE/DX = 0.0 ! ! D29 D(6,8,15,14) -111.3433 -DE/DX = 0.0 ! ! D30 D(9,8,15,14) 13.5514 -DE/DX = 0.0 ! ! D31 D(10,8,15,14) 128.4913 -DE/DX = 0.0 ! ! D32 D(8,9,14,11) -116.9268 -DE/DX = 0.0 ! ! D33 D(8,9,14,15) 13.8453 -DE/DX = 0.0 ! ! D34 D(8,9,14,16) 124.2425 -DE/DX = 0.0 ! ! D35 D(2,11,13,1) 6.3848 -DE/DX = 0.0 ! ! D36 D(12,11,13,1) 90.5754 -DE/DX = 0.0 ! ! D37 D(14,11,13,1) -113.743 -DE/DX = 0.0 ! ! D38 D(2,11,14,9) 0.0 -DE/DX = 0.0 ! ! D39 D(2,11,14,15) -129.3193 -DE/DX = 0.0 ! ! D40 D(2,11,14,16) 76.1478 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -76.1478 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 154.5328 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0 -DE/DX = 0.0 ! ! D44 D(13,11,14,9) 129.3193 -DE/DX = 0.0 ! ! D45 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D46 D(13,11,14,16) -154.5328 -DE/DX = 0.0 ! ! D47 D(9,14,15,8) -6.3848 -DE/DX = 0.0 ! ! D48 D(11,14,15,8) 113.743 -DE/DX = 0.0 ! ! D49 D(16,14,15,8) -90.5754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C6H10|JAB213|14-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||opt+ frq 3-21||0,1|C,-0.5600991314,-0.5133343701,1.414451902|H,-1.516064125 2,-0.1094654544,1.0476185543|H,-0.4063151301,-0.4186193861,2.498390005 4|C,0.1366107256,-1.4683313787,0.698744086|H,0.8363779067,-2.139091109 3,1.2226409895|C,0.1366107256,-1.4683313787,-0.698744086|H,0.836377906 7,-2.1390911093,-1.2226409895|C,-0.5600991314,-0.5133343701,-1.4144519 02|H,-1.5160641252,-0.1094654544,-1.0476185543|H,-0.4063151301,-0.4186 193861,-2.4983900054|C,0.4049288352,1.2291992561,0.6913638594|H,-0.311 2824363,1.8578904339,1.2412675097|H,1.3207057995,0.9698959435,1.241861 7053|C,0.4049288352,1.2291992561,-0.6913638594|H,1.3207057995,0.969895 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:27:54 2015.