Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3876. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM 1.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; -------------- qlodatsOPTFREQ -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.78566 0.87764 1.37627 H -1.18497 0.87665 2.26445 C -3.10487 0.88067 1.37694 H -3.70461 0.88262 2.26576 C -3.42151 2.45067 -1.24776 H -3.80389 2.43183 -2.26234 H -3.79664 3.34617 -0.76863 C -1.86189 2.44692 -1.24812 H -1.4823 3.3402 -0.76831 H -1.48003 2.4271 -2.26286 C -1.20195 0.87481 0.10222 H -0.13626 0.87214 0.19816 H -1.51423 0.00142 -0.43123 C -3.68995 0.88137 0.10352 H -3.38279 0.00658 -0.4306 H -4.75554 0.8842 0.2006 Add virtual bond connecting atoms C11 and C8 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C5 Dist= 3.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0722 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3192 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.4014 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0844 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0827 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5596 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.0882 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0844 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.175 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.0421 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.3135 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 114.6444 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.0391 calculate D2E/DX2 analytically ! ! A5 A(1,3,14) 114.6475 calculate D2E/DX2 analytically ! ! A6 A(4,3,14) 121.3134 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 107.8327 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.6313 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 123.1647 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.3995 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 106.8977 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 97.2902 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.3962 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 110.6341 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 107.7591 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 107.8377 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.406 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 117.4464 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 115.8869 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 109.4712 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 111.0803 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 101.0647 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.4713 calculate D2E/DX2 analytically ! ! A25 A(3,14,5) 122.3244 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 109.4712 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 104.7423 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 100.646 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4713 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0132 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,14) -179.996 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) 179.9705 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,14) -0.0388 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) -126.5785 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) -0.0217 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) 119.9783 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) 53.463 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) -179.9802 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -59.9802 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) -62.8773 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 60.0192 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -179.9808 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,5) 117.1138 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -119.9897 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 0.0103 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 119.3371 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 0.0476 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -129.5773 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 0.0534 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -119.2361 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 111.139 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) -111.0599 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) 129.6506 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) 0.0257 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,3) 175.1626 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 50.1055 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -63.484 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,3) -59.3264 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 175.6165 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 62.027 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,3) 54.635 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -70.4221 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.9884 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -50.0725 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.8155 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 68.1196 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) 66.3605 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) -59.3826 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -175.4475 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -175.7561 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 58.5009 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -57.564 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785659 0.877644 1.376272 2 1 0 -1.184968 0.876647 2.264449 3 6 0 -3.104873 0.880665 1.376943 4 1 0 -3.704610 0.882622 2.265759 5 6 0 -3.421514 2.450666 -1.247762 6 1 0 -3.803887 2.431833 -2.262336 7 1 0 -3.796639 3.346165 -0.768629 8 6 0 -1.861890 2.446923 -1.248123 9 1 0 -1.482300 3.340202 -0.768310 10 1 0 -1.480035 2.427099 -2.262860 11 6 0 -1.201950 0.874815 0.102224 12 1 0 -0.136263 0.872139 0.198160 13 1 0 -1.514231 0.001424 -0.431227 14 6 0 -3.689952 0.881374 0.103521 15 1 0 -3.382788 0.006582 -0.430605 16 1 0 -4.755536 0.884201 0.200598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072236 0.000000 3 C 1.319218 2.115117 0.000000 4 H 2.115085 2.519649 1.072232 0.000000 5 C 3.469289 4.451437 3.074774 3.857944 0.000000 6 H 4.441645 5.456108 4.017349 4.786810 1.084400 7 H 3.839040 4.703073 3.340764 3.909606 1.082684 8 C 3.058741 3.906680 3.299870 4.264976 1.559629 9 H 3.279550 3.918563 3.644746 4.492653 2.186710 10 H 3.967051 4.794527 4.275479 5.276602 2.190963 11 C 1.401400 2.162292 2.290428 3.308210 3.038459 12 H 2.026940 2.317186 3.194096 4.124097 3.921137 13 H 2.026940 2.853261 2.563725 3.584411 3.209867 14 C 2.290467 3.308259 1.401400 2.162288 2.088230 15 H 2.564054 3.584792 2.026940 2.853313 2.577361 16 H 3.194122 4.124135 2.026940 2.317183 2.516183 6 7 8 9 10 6 H 0.000000 7 H 1.751347 0.000000 8 C 2.190938 2.186734 0.000000 9 H 2.906375 2.314347 1.082708 0.000000 10 H 2.323857 2.905867 1.084388 1.751411 0.000000 11 C 3.845195 3.687597 2.174967 2.629555 2.842629 12 H 4.683818 4.522592 2.747630 2.972746 3.206282 13 H 3.808198 4.063314 2.601663 3.355903 3.039728 14 C 2.830933 2.616720 2.760380 3.417551 3.587863 15 H 3.068290 3.382063 2.989436 3.852132 3.582810 16 H 3.060530 2.814277 3.593617 4.205330 4.379277 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.488011 3.554962 2.407079 0.000000 15 H 2.407029 3.418254 1.868564 1.070000 0.000000 16 H 3.554960 4.619289 3.418268 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532677 0.486861 -0.301714 2 1 0 -2.359924 0.953388 -0.799414 3 6 0 -1.323609 -0.815486 -0.278977 4 1 0 -1.960524 -1.534029 -0.756174 5 6 0 1.743525 -0.643837 -0.146821 6 1 0 2.629738 -0.878216 0.432504 7 1 0 1.894902 -1.019374 -1.150943 8 6 0 1.495907 0.895773 -0.173795 9 1 0 1.526533 1.265116 -1.191097 10 1 0 2.261232 1.415872 0.391600 11 6 0 -0.576216 1.244372 0.387693 12 1 0 -0.824747 2.282680 0.316637 13 1 0 -0.562428 0.950522 1.416461 14 6 0 -0.181476 -1.211764 0.429837 15 1 0 -0.265551 -0.894036 1.448111 16 1 0 -0.091953 -2.277442 0.394963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1592876 3.1407179 2.2156692 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6795905689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.214667513354 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0100 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.01D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.90D-03 Max=3.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.23D-04 Max=7.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.86D-05 Max=8.50D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.30D-05 Max=1.05D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.63D-06 Max=1.04D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.48D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=4.86D-08 Max=5.50D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.77D-09 Max=6.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.39792 -1.14774 -1.08446 -0.91177 -0.82273 Alpha occ. eigenvalues -- -0.67908 -0.62654 -0.56677 -0.52878 -0.49558 Alpha occ. eigenvalues -- -0.47727 -0.46893 -0.45546 -0.43087 -0.42244 Alpha occ. eigenvalues -- -0.34380 -0.33334 Alpha virt. eigenvalues -- 0.01665 0.03101 0.09302 0.15722 0.16237 Alpha virt. eigenvalues -- 0.16626 0.17014 0.17790 0.17987 0.18569 Alpha virt. eigenvalues -- 0.18850 0.18981 0.19137 0.19778 0.19941 Alpha virt. eigenvalues -- 0.21577 0.22309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153389 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874238 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.162521 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872637 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.168232 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.903286 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.918488 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.161902 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.923822 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912828 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151254 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.923261 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 0.906304 0.000000 0.000000 0.000000 14 C 0.000000 4.131576 0.000000 0.000000 15 H 0.000000 0.000000 0.903686 0.000000 16 H 0.000000 0.000000 0.000000 0.932575 Mulliken charges: 1 1 C -0.153389 2 H 0.125762 3 C -0.162521 4 H 0.127363 5 C -0.168232 6 H 0.096714 7 H 0.081512 8 C -0.161902 9 H 0.076178 10 H 0.087172 11 C -0.151254 12 H 0.076739 13 H 0.093696 14 C -0.131576 15 H 0.096314 16 H 0.067425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027626 3 C -0.035158 5 C 0.009994 8 C 0.001447 11 C 0.019181 14 C 0.032162 APT charges: 1 1 C -0.153389 2 H 0.125762 3 C -0.162521 4 H 0.127363 5 C -0.168232 6 H 0.096714 7 H 0.081512 8 C -0.161902 9 H 0.076178 10 H 0.087172 11 C -0.151254 12 H 0.076739 13 H 0.093696 14 C -0.131576 15 H 0.096314 16 H 0.067425 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027626 3 C -0.035158 5 C 0.009994 8 C 0.001447 11 C 0.019181 14 C 0.032162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2265 Y= -0.0182 Z= 0.0668 Tot= 0.2369 N-N= 1.406795905689D+02 E-N=-2.371721877363D+02 KE=-2.137071604740D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.828 -1.388 46.418 -1.039 0.543 22.309 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022091938 0.016105798 0.027668699 2 1 0.012744624 0.002338894 0.016789460 3 6 -0.019913945 0.020011281 0.028493147 4 1 -0.012913131 0.002348836 0.016336969 5 6 0.096143487 -0.039696743 0.052258461 6 1 -0.012830293 -0.025692643 -0.004797260 7 1 -0.010075503 0.002295543 0.018605767 8 6 -0.067063654 -0.027511430 0.040973952 9 1 0.010067984 0.003180433 0.017877400 10 1 0.012742344 -0.023397588 -0.005872146 11 6 0.032017993 0.036368811 -0.057743693 12 1 0.030692236 0.015782375 -0.013469966 13 1 -0.006577590 -0.015525737 -0.032155658 14 6 -0.061359283 0.039430878 -0.063681809 15 1 0.007295998 -0.014709864 -0.032827194 16 1 -0.033063204 0.008671158 -0.008456129 ------------------------------------------------------------------- Cartesian Forces: Max 0.096143487 RMS 0.031393265 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090470316 RMS 0.024289487 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04490 -0.00484 0.00049 0.00996 0.01175 Eigenvalues --- 0.01600 0.01846 0.02508 0.02837 0.03154 Eigenvalues --- 0.03511 0.03573 0.03860 0.04172 0.04736 Eigenvalues --- 0.04907 0.04977 0.05715 0.06083 0.07057 Eigenvalues --- 0.07808 0.08224 0.09429 0.10584 0.11302 Eigenvalues --- 0.11567 0.19806 0.21070 0.28206 0.36378 Eigenvalues --- 0.36476 0.39098 0.39212 0.39895 0.40673 Eigenvalues --- 0.40879 0.41157 0.41967 0.42151 0.59422 Eigenvalues --- 0.59818 0.96302 Eigenvectors required to have negative eigenvalues: R9 R12 R8 D7 D15 1 0.64777 0.62826 -0.15585 0.11499 -0.11327 A23 A28 A17 D10 D21 1 -0.10413 -0.09631 -0.09533 0.09393 -0.09320 RFO step: Lambda0=6.055565357D-02 Lambda=-1.18431038D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.03731370 RMS(Int)= 0.00202396 Iteration 2 RMS(Cart)= 0.00232326 RMS(Int)= 0.00097776 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00097776 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 0.02105 0.00000 0.01113 0.01113 2.03736 R2 2.49296 0.09047 0.00000 0.02805 0.02863 2.52159 R3 2.64826 0.06606 0.00000 0.00376 0.00334 2.65160 R4 2.02623 0.02077 0.00000 0.01098 0.01098 2.03721 R5 2.64826 0.06236 0.00000 -0.00544 -0.00451 2.64375 R6 2.04922 0.00946 0.00000 0.00572 0.00572 2.05494 R7 2.04598 0.01362 0.00000 0.00588 0.00588 2.05186 R8 2.94727 -0.04377 0.00000 -0.09636 -0.09698 2.85029 R9 3.94618 -0.08073 0.00000 0.21450 0.21507 4.16125 R10 2.04602 0.01408 0.00000 0.00940 0.00940 2.05542 R11 2.04920 0.01041 0.00000 0.00777 0.00777 2.05696 R12 4.11009 -0.07267 0.00000 -0.02557 -0.02640 4.08369 R13 2.02201 0.02932 0.00000 0.01380 0.01380 2.03581 R14 2.02201 0.03062 0.00000 0.01268 0.01268 2.03469 R15 2.02201 0.03051 0.00000 0.00861 0.00861 2.03061 R16 2.02201 0.03218 0.00000 0.00812 0.00812 2.03013 A1 2.16494 -0.00481 0.00000 -0.01361 -0.01378 2.15116 A2 2.11732 -0.00713 0.00000 -0.00527 -0.00544 2.11188 A3 2.00092 0.01195 0.00000 0.01889 0.01917 2.02009 A4 2.16489 -0.00234 0.00000 -0.01190 -0.01272 2.15217 A5 2.00098 0.00785 0.00000 0.01050 0.01199 2.01297 A6 2.11732 -0.00552 0.00000 0.00141 0.00055 2.11787 A7 1.88204 0.01534 0.00000 0.03086 0.02841 1.91044 A8 1.93088 -0.00500 0.00000 0.02655 0.02641 1.95729 A9 2.14963 -0.02842 0.00000 -0.03737 -0.03721 2.11242 A10 1.92683 -0.00765 0.00000 0.02714 0.02705 1.95388 A11 1.86572 -0.01287 0.00000 -0.05336 -0.05425 1.81146 A12 1.69803 0.03932 0.00000 0.00921 0.00952 1.70755 A13 1.92678 -0.00333 0.00000 0.01989 0.02021 1.94698 A14 1.93093 0.00088 0.00000 0.02054 0.02186 1.95279 A15 1.88075 0.02911 0.00000 0.03549 0.03445 1.91520 A16 1.88212 0.01099 0.00000 0.01635 0.01408 1.89620 A17 1.78732 -0.01369 0.00000 -0.03685 -0.03678 1.75054 A18 2.04983 -0.02492 0.00000 -0.05638 -0.05692 1.99291 A19 2.02261 -0.04879 0.00000 -0.01968 -0.01921 2.00339 A20 1.91063 0.03028 0.00000 0.02464 0.02426 1.93489 A21 1.91063 0.02249 0.00000 0.03427 0.03339 1.94402 A22 1.93872 0.00031 0.00000 -0.02272 -0.02269 1.91602 A23 1.76391 -0.00213 0.00000 -0.02667 -0.02663 1.73729 A24 1.91063 -0.00289 0.00000 0.00932 0.00828 1.91891 A25 2.13496 -0.05693 0.00000 -0.07129 -0.07105 2.06392 A26 1.91063 0.02926 0.00000 0.05136 0.04730 1.95794 A27 1.91063 0.02451 0.00000 0.05000 0.04822 1.95885 A28 1.82810 -0.00397 0.00000 -0.05027 -0.04977 1.77833 A29 1.75660 0.01190 0.00000 -0.00983 -0.00900 1.74761 A30 1.91063 -0.00488 0.00000 0.03247 0.03002 1.94065 D1 0.00023 0.00233 0.00000 0.01760 0.01719 0.01742 D2 -3.14152 -0.00385 0.00000 -0.00220 -0.00249 3.13917 D3 3.14108 0.01056 0.00000 0.02972 0.02883 -3.11328 D4 -0.00068 0.00438 0.00000 0.00992 0.00915 0.00847 D5 -2.20921 -0.00050 0.00000 0.04078 0.04031 -2.16890 D6 -0.00038 -0.01287 0.00000 0.01527 0.01472 0.01434 D7 2.09402 0.01591 0.00000 0.06276 0.06308 2.15709 D8 0.93311 -0.00848 0.00000 0.02902 0.02896 0.96207 D9 -3.14125 -0.02085 0.00000 0.00352 0.00337 -3.13788 D10 -1.04685 0.00793 0.00000 0.05101 0.05173 -0.99513 D11 -1.09742 0.01628 0.00000 0.04352 0.04292 -1.05449 D12 1.04753 -0.00798 0.00000 -0.03789 -0.03999 1.00754 D13 -3.14126 0.01898 0.00000 0.06395 0.06548 -3.07578 D14 2.04402 0.01029 0.00000 0.02432 0.02367 2.06769 D15 -2.09422 -0.01397 0.00000 -0.05710 -0.05925 -2.15346 D16 0.00018 0.01298 0.00000 0.04475 0.04623 0.04641 D17 2.08283 0.01210 0.00000 0.04728 0.04777 2.13059 D18 0.00083 -0.00001 0.00000 0.00110 0.00141 0.00224 D19 -2.26155 0.00961 0.00000 0.03228 0.03296 -2.22860 D20 0.00093 0.00110 0.00000 -0.02542 -0.02565 -0.02472 D21 -2.08106 -0.01101 0.00000 -0.07159 -0.07201 -2.15307 D22 1.93974 -0.00139 0.00000 -0.04042 -0.04046 1.89928 D23 -1.93836 -0.00018 0.00000 0.02170 0.02254 -1.91582 D24 2.26283 -0.01229 0.00000 -0.02447 -0.02381 2.23902 D25 0.00045 -0.00266 0.00000 0.00670 0.00773 0.00818 D26 3.05716 0.00189 0.00000 -0.01320 -0.01262 3.04455 D27 0.87451 0.00802 0.00000 0.01711 0.01549 0.88999 D28 -1.10801 0.01018 0.00000 0.00168 0.00159 -1.10642 D29 -1.03544 -0.01270 0.00000 -0.05392 -0.05244 -1.08788 D30 3.06509 -0.00656 0.00000 -0.02360 -0.02433 3.04075 D31 1.08258 -0.00441 0.00000 -0.03903 -0.03824 1.04434 D32 0.95356 -0.00920 0.00000 -0.03568 -0.03469 0.91887 D33 -1.22910 -0.00306 0.00000 -0.00536 -0.00658 -1.23568 D34 3.07158 -0.00091 0.00000 -0.02079 -0.02049 3.05109 D35 -0.87393 0.00343 0.00000 -0.01732 -0.01681 -0.89074 D36 -3.06856 0.00146 0.00000 -0.01531 -0.01527 -3.08383 D37 1.18891 0.00577 0.00000 -0.00277 -0.00267 1.18625 D38 1.15821 0.00508 0.00000 0.00222 0.00195 1.16015 D39 -1.03642 0.00311 0.00000 0.00423 0.00349 -1.03293 D40 -3.06214 0.00742 0.00000 0.01677 0.01609 -3.04604 D41 -3.06752 -0.00396 0.00000 -0.03292 -0.03156 -3.09908 D42 1.02103 -0.00593 0.00000 -0.03092 -0.03001 0.99102 D43 -1.00468 -0.00162 0.00000 -0.01837 -0.01741 -1.02210 Item Value Threshold Converged? Maximum Force 0.090470 0.000450 NO RMS Force 0.024289 0.000300 NO Maximum Displacement 0.117855 0.001800 NO RMS Displacement 0.038230 0.001200 NO Predicted change in Energy=-1.583428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783751 0.893431 1.362355 2 1 0 -1.175757 0.933074 2.251804 3 6 0 -3.117602 0.866981 1.388425 4 1 0 -3.692684 0.898826 2.299713 5 6 0 -3.380738 2.474548 -1.270402 6 1 0 -3.767771 2.441114 -2.286071 7 1 0 -3.784855 3.342165 -0.757675 8 6 0 -1.873026 2.450587 -1.235433 9 1 0 -1.471309 3.321971 -0.723217 10 1 0 -1.444625 2.406348 -2.235105 11 6 0 -1.198740 0.880124 0.087026 12 1 0 -0.123936 0.899505 0.157763 13 1 0 -1.514048 0.021233 -0.480594 14 6 0 -3.739997 0.819007 0.136403 15 1 0 -3.427650 -0.032688 -0.439550 16 1 0 -4.810606 0.864779 0.212637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078123 0.000000 3 C 1.334368 2.126160 0.000000 4 H 2.126662 2.517615 1.078044 0.000000 5 C 3.461460 4.432157 3.118152 3.914834 0.000000 6 H 4.432005 5.439213 4.050004 4.838771 1.087427 7 H 3.807261 4.654898 3.343277 3.914846 1.085798 8 C 3.030050 3.866504 3.307779 4.268064 1.508307 9 H 3.216370 3.826870 3.632670 4.465897 2.159503 10 H 3.917351 4.730241 4.277671 5.281189 2.164217 11 C 1.403167 2.165548 2.318586 3.334079 3.024220 12 H 2.050869 2.343600 3.236916 4.162200 3.889366 13 H 2.056679 2.900327 2.603826 3.639606 3.182308 14 C 2.309847 3.326147 1.399012 2.165298 2.202041 15 H 2.609015 3.639657 2.060831 2.905430 2.641732 16 H 3.237981 4.168333 2.061248 2.367867 2.614438 6 7 8 9 10 6 H 0.000000 7 H 1.774311 0.000000 8 C 2.166562 2.162927 0.000000 9 H 2.914131 2.313891 1.087682 0.000000 10 H 2.323965 2.921512 1.088498 1.767733 0.000000 11 C 3.829908 3.669217 2.160998 2.587161 2.789643 12 H 4.650421 4.495213 2.721427 2.908588 3.120995 13 H 3.767604 4.032608 2.569125 3.309919 2.961739 14 C 2.915542 2.677258 2.833649 3.485788 3.662299 15 H 3.105643 3.408582 3.035942 3.893774 3.620125 16 H 3.133031 2.851511 3.638828 4.250238 4.438210 11 12 13 14 15 11 C 0.000000 12 H 1.077304 0.000000 13 H 1.076710 1.763880 0.000000 14 C 2.542471 3.617019 2.443763 0.000000 15 H 2.465471 3.484292 1.914802 1.074555 0.000000 16 H 3.614082 4.687120 3.472670 1.074296 1.772953 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491120 0.556018 -0.304030 2 1 0 -2.279114 1.070059 -0.830506 3 6 0 -1.366597 -0.772444 -0.289164 4 1 0 -2.034503 -1.435596 -0.814816 5 6 0 1.746985 -0.659211 -0.164046 6 1 0 2.616290 -0.940466 0.425616 7 1 0 1.846179 -1.059696 -1.168402 8 6 0 1.523382 0.832412 -0.171415 9 1 0 1.528041 1.232173 -1.182959 10 1 0 2.275347 1.358325 0.414070 11 6 0 -0.512818 1.267819 0.406704 12 1 0 -0.690183 2.328674 0.345782 13 1 0 -0.475162 0.960340 1.437890 14 6 0 -0.281207 -1.263804 0.444136 15 1 0 -0.308280 -0.946897 1.470540 16 1 0 -0.190368 -2.331660 0.369680 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0317557 3.1211144 2.1969887 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2126782480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.006287 0.000289 0.018847 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.198784397295 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015657583 0.013188424 0.016590024 2 1 0.009743781 0.004137486 0.012840978 3 6 -0.013094675 0.014682959 0.017116807 4 1 -0.009675179 0.003658738 0.012765792 5 6 0.076464828 -0.031778734 0.043737589 6 1 -0.012489664 -0.023661521 -0.002550945 7 1 -0.010507364 -0.000912928 0.016346994 8 6 -0.052549035 -0.019608386 0.032184529 9 1 0.009247100 0.000492384 0.015781843 10 1 0.011629474 -0.021855237 -0.003050019 11 6 0.024396936 0.027338385 -0.042932693 12 1 0.023041925 0.014366788 -0.011743912 13 1 -0.007055878 -0.009302975 -0.026855417 14 6 -0.046799760 0.028878003 -0.044731188 15 1 0.007267360 -0.008292366 -0.027903164 16 1 -0.025277432 0.008668982 -0.007597218 ------------------------------------------------------------------- Cartesian Forces: Max 0.076464828 RMS 0.024386738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068899347 RMS 0.019577279 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05198 -0.00149 0.00053 0.00996 0.01175 Eigenvalues --- 0.01596 0.01845 0.02511 0.02836 0.03154 Eigenvalues --- 0.03511 0.03595 0.03849 0.04154 0.04739 Eigenvalues --- 0.04943 0.05025 0.05716 0.06080 0.07056 Eigenvalues --- 0.07766 0.08195 0.09344 0.10550 0.11299 Eigenvalues --- 0.11564 0.19794 0.21055 0.28304 0.36378 Eigenvalues --- 0.36476 0.39098 0.39212 0.39895 0.40661 Eigenvalues --- 0.40878 0.41160 0.41934 0.42147 0.59404 Eigenvalues --- 0.59921 0.96182 Eigenvectors required to have negative eigenvalues: R9 R12 R8 D15 D7 1 -0.65600 -0.60457 0.14877 0.12618 -0.12345 D21 A28 A23 D10 D12 1 0.10522 0.10350 0.10331 -0.10261 0.09887 RFO step: Lambda0=4.432411246D-02 Lambda=-9.64412251D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.04179569 RMS(Int)= 0.00185857 Iteration 2 RMS(Cart)= 0.00189875 RMS(Int)= 0.00108034 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00108034 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03736 0.01624 0.00000 0.01009 0.01009 2.04745 R2 2.52159 0.06847 0.00000 0.02800 0.02857 2.55016 R3 2.65160 0.04691 0.00000 -0.00256 -0.00297 2.64863 R4 2.03721 0.01606 0.00000 0.01023 0.01023 2.04744 R5 2.64375 0.04571 0.00000 -0.01107 -0.01015 2.63360 R6 2.05494 0.00756 0.00000 0.00455 0.00455 2.05948 R7 2.05186 0.01090 0.00000 0.00470 0.00470 2.05656 R8 2.85029 -0.03446 0.00000 -0.08297 -0.08363 2.76666 R9 4.16125 -0.06890 0.00000 0.20927 0.20986 4.37112 R10 2.05542 0.01124 0.00000 0.00852 0.00852 2.06394 R11 2.05696 0.00827 0.00000 0.00685 0.00685 2.06381 R12 4.08369 -0.06490 0.00000 -0.05759 -0.05847 4.02522 R13 2.03581 0.02248 0.00000 0.01239 0.01239 2.04820 R14 2.03469 0.02364 0.00000 0.01151 0.01151 2.04620 R15 2.03061 0.02364 0.00000 0.00733 0.00733 2.03794 R16 2.03013 0.02502 0.00000 0.00722 0.00722 2.03734 A1 2.15116 -0.00405 0.00000 -0.01487 -0.01501 2.13615 A2 2.11188 -0.00572 0.00000 -0.00477 -0.00489 2.10699 A3 2.02009 0.00971 0.00000 0.01953 0.01974 2.03983 A4 2.15217 -0.00314 0.00000 -0.01482 -0.01558 2.13659 A5 2.01297 0.00860 0.00000 0.01395 0.01538 2.02835 A6 2.11787 -0.00555 0.00000 0.00052 -0.00031 2.11756 A7 1.91044 0.01218 0.00000 0.03057 0.02744 1.93788 A8 1.95729 -0.00238 0.00000 0.02823 0.02792 1.98521 A9 2.11242 -0.02570 0.00000 -0.04102 -0.04074 2.07168 A10 1.95388 -0.00375 0.00000 0.02960 0.02931 1.98319 A11 1.81146 -0.01343 0.00000 -0.06064 -0.06150 1.74996 A12 1.70755 0.03312 0.00000 0.00933 0.00957 1.71712 A13 1.94698 -0.00077 0.00000 0.02122 0.02137 1.96835 A14 1.95279 0.00400 0.00000 0.02389 0.02501 1.97780 A15 1.91520 0.02121 0.00000 0.03121 0.02989 1.94509 A16 1.89620 0.00788 0.00000 0.01393 0.01155 1.90775 A17 1.75054 -0.01149 0.00000 -0.03359 -0.03326 1.71728 A18 1.99291 -0.02256 0.00000 -0.06163 -0.06189 1.93102 A19 2.00339 -0.03944 0.00000 -0.01855 -0.01794 1.98546 A20 1.93489 0.02430 0.00000 0.02432 0.02380 1.95869 A21 1.94402 0.01738 0.00000 0.03362 0.03271 1.97673 A22 1.91602 -0.00033 0.00000 -0.02671 -0.02664 1.88938 A23 1.73729 -0.00210 0.00000 -0.02497 -0.02504 1.71224 A24 1.91891 -0.00221 0.00000 0.00801 0.00691 1.92583 A25 2.06392 -0.04614 0.00000 -0.07322 -0.07281 1.99111 A26 1.95794 0.02137 0.00000 0.04820 0.04340 2.00134 A27 1.95885 0.01858 0.00000 0.04677 0.04455 2.00341 A28 1.77833 -0.00378 0.00000 -0.05634 -0.05557 1.72276 A29 1.74761 0.01034 0.00000 -0.00789 -0.00708 1.74052 A30 1.94065 -0.00421 0.00000 0.03063 0.02792 1.96857 D1 0.01742 0.00152 0.00000 0.01793 0.01739 0.03481 D2 3.13917 -0.00370 0.00000 -0.00173 -0.00217 3.13700 D3 -3.11328 0.00787 0.00000 0.02983 0.02879 -3.08449 D4 0.00847 0.00265 0.00000 0.01018 0.00923 0.01770 D5 -2.16890 0.00000 0.00000 0.04784 0.04722 -2.12168 D6 0.01434 -0.01140 0.00000 0.01721 0.01660 0.03094 D7 2.15709 0.01530 0.00000 0.06850 0.06873 2.22582 D8 0.96207 -0.00619 0.00000 0.03615 0.03596 0.99802 D9 -3.13788 -0.01759 0.00000 0.00552 0.00533 -3.13255 D10 -0.99513 0.00911 0.00000 0.05681 0.05746 -0.93767 D11 -1.05449 0.01235 0.00000 0.04452 0.04385 -1.01064 D12 1.00754 -0.00971 0.00000 -0.04715 -0.04922 0.95832 D13 -3.07578 0.01667 0.00000 0.07022 0.07168 -3.00410 D14 2.06769 0.00727 0.00000 0.02510 0.02433 2.09201 D15 -2.15346 -0.01479 0.00000 -0.06658 -0.06874 -2.22220 D16 0.04641 0.01158 0.00000 0.05079 0.05215 0.09856 D17 2.13059 0.01249 0.00000 0.05853 0.05918 2.18977 D18 0.00224 -0.00002 0.00000 0.00813 0.00841 0.01065 D19 -2.22860 0.01005 0.00000 0.04676 0.04761 -2.18098 D20 -0.02472 0.00108 0.00000 -0.02528 -0.02556 -0.05028 D21 -2.15307 -0.01143 0.00000 -0.07568 -0.07633 -2.22940 D22 1.89928 -0.00136 0.00000 -0.03705 -0.03713 1.86215 D23 -1.91582 0.00151 0.00000 0.02962 0.03059 -1.88523 D24 2.23902 -0.01100 0.00000 -0.02079 -0.02018 2.21884 D25 0.00818 -0.00093 0.00000 0.01785 0.01903 0.02720 D26 3.04455 0.00297 0.00000 -0.02093 -0.02031 3.02424 D27 0.88999 0.00644 0.00000 0.00561 0.00375 0.89374 D28 -1.10642 0.00879 0.00000 -0.00805 -0.00832 -1.11474 D29 -1.08788 -0.01002 0.00000 -0.06109 -0.05932 -1.14720 D30 3.04075 -0.00655 0.00000 -0.03455 -0.03526 3.00549 D31 1.04434 -0.00421 0.00000 -0.04821 -0.04733 0.99701 D32 0.91887 -0.00650 0.00000 -0.04262 -0.04144 0.87743 D33 -1.23568 -0.00303 0.00000 -0.01609 -0.01738 -1.25306 D34 3.05109 -0.00068 0.00000 -0.02974 -0.02945 3.02164 D35 -0.89074 0.00282 0.00000 -0.02881 -0.02826 -0.91900 D36 -3.08383 0.00091 0.00000 -0.02512 -0.02512 -3.10895 D37 1.18625 0.00450 0.00000 -0.01266 -0.01261 1.17363 D38 1.16015 0.00452 0.00000 -0.00932 -0.00950 1.15065 D39 -1.03293 0.00261 0.00000 -0.00563 -0.00636 -1.03929 D40 -3.04604 0.00621 0.00000 0.00683 0.00615 -3.03990 D41 -3.09908 -0.00247 0.00000 -0.03865 -0.03725 -3.13634 D42 0.99102 -0.00439 0.00000 -0.03496 -0.03411 0.95691 D43 -1.02210 -0.00079 0.00000 -0.02250 -0.02161 -1.04370 Item Value Threshold Converged? Maximum Force 0.068899 0.000450 NO RMS Force 0.019577 0.000300 NO Maximum Displacement 0.114931 0.001800 NO RMS Displacement 0.042410 0.001200 NO Predicted change in Energy=-1.542718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783395 0.912552 1.339177 2 1 0 -1.168651 0.993393 2.227687 3 6 0 -3.130520 0.855428 1.394865 4 1 0 -3.676454 0.918805 2.328577 5 6 0 -3.336882 2.491251 -1.289331 6 1 0 -3.726177 2.434773 -2.305694 7 1 0 -3.779926 3.324363 -0.747117 8 6 0 -1.875201 2.453651 -1.214989 9 1 0 -1.457800 3.300488 -0.665878 10 1 0 -1.394191 2.385097 -2.193077 11 6 0 -1.200465 0.890278 0.064751 12 1 0 -0.118220 0.930393 0.108208 13 1 0 -1.522091 0.050155 -0.537920 14 6 0 -3.793630 0.758188 0.172956 15 1 0 -3.477145 -0.065845 -0.446576 16 1 0 -4.866348 0.848033 0.232438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083465 0.000000 3 C 1.349485 2.135780 0.000000 4 H 2.136030 2.510940 1.083456 0.000000 5 C 3.437247 4.394795 3.150145 3.959439 0.000000 6 H 4.401891 5.400932 4.067343 4.876177 1.089832 7 H 3.762391 4.593652 3.332485 3.906061 1.088283 8 C 2.984489 3.805730 3.307791 4.261117 1.464053 9 H 3.135043 3.712009 3.608735 4.422849 2.138809 10 H 3.846646 4.640136 4.269433 5.272959 2.145244 11 C 1.401594 2.165626 2.344255 3.355033 2.993481 12 H 2.070848 2.366340 3.276440 4.194187 3.840466 13 H 2.082187 2.943332 2.640297 3.689531 3.133214 14 C 2.329151 3.341819 1.393640 2.164770 2.313095 15 H 2.648578 3.688199 2.088013 2.951396 2.696043 16 H 3.276222 4.204177 2.089112 2.411359 2.712050 6 7 8 9 10 6 H 0.000000 7 H 1.795389 0.000000 8 C 2.148513 2.145931 0.000000 9 H 2.929845 2.323669 1.092190 0.000000 10 H 2.335232 2.943595 1.092121 1.781663 0.000000 11 C 3.792585 3.638340 2.130056 2.531630 2.714738 12 H 4.594283 4.457664 2.675472 2.830377 3.006689 13 H 3.697218 3.982715 2.521884 3.253486 2.864936 14 C 2.993192 2.726165 2.912277 3.552891 3.741959 15 H 3.125928 3.416944 3.082943 3.931671 3.660065 16 H 3.203100 2.876117 3.690530 4.294147 4.505725 11 12 13 14 15 11 C 0.000000 12 H 1.083859 0.000000 13 H 1.082804 1.778526 0.000000 14 C 2.598782 3.680012 2.483253 0.000000 15 H 2.521686 3.547203 1.960621 1.078432 0.000000 16 H 3.669959 4.750467 3.523367 1.078115 1.796140 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429228 0.641914 -0.301745 2 1 0 -2.165888 1.212695 -0.854409 3 6 0 -1.413594 -0.707478 -0.298938 4 1 0 -2.116961 -1.297690 -0.874093 5 6 0 1.734211 -0.696746 -0.178034 6 1 0 2.574953 -1.034833 0.427429 7 1 0 1.773665 -1.127774 -1.176541 8 6 0 1.550299 0.755700 -0.172723 9 1 0 1.531911 1.183284 -1.177567 10 1 0 2.292203 1.283216 0.430629 11 6 0 -0.422529 1.288699 0.428112 12 1 0 -0.511591 2.367903 0.381861 13 1 0 -0.362557 0.959757 1.457997 14 6 0 -0.405474 -1.309922 0.451387 15 1 0 -0.366869 -1.000689 1.483811 16 1 0 -0.330972 -2.378873 0.332533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9121610 3.1252626 2.1884788 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9384072202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.007250 0.000162 0.025575 Ang= -3.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.183271874053 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013917311 0.009421758 0.006675598 2 1 0.006973033 0.005694808 0.009420062 3 6 -0.012054228 0.009848719 0.006510329 4 1 -0.006993890 0.005161900 0.009544047 5 6 0.058716402 -0.020797043 0.033241581 6 1 -0.011848915 -0.021914068 -0.000558123 7 1 -0.010665544 -0.003878968 0.014276591 8 6 -0.039865042 -0.009247655 0.021106037 9 1 0.008159318 -0.001938247 0.014221540 10 1 0.010072454 -0.020391162 -0.000775192 11 6 0.019620520 0.015850375 -0.026093167 12 1 0.016604516 0.012817907 -0.009928462 13 1 -0.007591753 -0.003971238 -0.022183247 14 6 -0.033203334 0.018209252 -0.025043203 15 1 0.007045422 -0.002593532 -0.024052554 16 1 -0.018886271 0.007727194 -0.006361839 ------------------------------------------------------------------- Cartesian Forces: Max 0.058716402 RMS 0.017895290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054894687 RMS 0.015229422 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06824 0.00039 0.00476 0.00998 0.01188 Eigenvalues --- 0.01592 0.01859 0.02516 0.02833 0.03153 Eigenvalues --- 0.03508 0.03632 0.03821 0.04138 0.04739 Eigenvalues --- 0.04937 0.05295 0.05732 0.06073 0.07058 Eigenvalues --- 0.07672 0.08141 0.09211 0.10447 0.11294 Eigenvalues --- 0.11555 0.19746 0.20975 0.28399 0.36378 Eigenvalues --- 0.36476 0.39097 0.39211 0.39894 0.40638 Eigenvalues --- 0.40875 0.41161 0.41884 0.42142 0.59343 Eigenvalues --- 0.60043 0.95921 Eigenvectors required to have negative eigenvalues: R9 R12 D15 R8 D7 1 -0.67300 -0.55533 0.14227 0.13845 -0.13295 D21 D12 A28 D10 D17 1 0.12312 0.11564 0.11487 -0.11211 -0.11029 RFO step: Lambda0=2.198510285D-02 Lambda=-7.66257752D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.04686226 RMS(Int)= 0.00248868 Iteration 2 RMS(Cart)= 0.00184990 RMS(Int)= 0.00187943 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00187943 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00187943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04745 0.01211 0.00000 0.01338 0.01338 2.06083 R2 2.55016 0.05262 0.00000 0.03957 0.04033 2.59049 R3 2.64863 0.02973 0.00000 -0.01688 -0.01669 2.63194 R4 2.04744 0.01205 0.00000 0.01361 0.01361 2.06105 R5 2.63360 0.02957 0.00000 -0.01557 -0.01506 2.61854 R6 2.05948 0.00589 0.00000 0.00640 0.00640 2.06588 R7 2.05656 0.00849 0.00000 0.00809 0.00809 2.06465 R8 2.76666 -0.02499 0.00000 -0.10400 -0.10480 2.66186 R9 4.37112 -0.05489 0.00000 0.06665 0.06684 4.43796 R10 2.06394 0.00877 0.00000 0.00862 0.00862 2.07256 R11 2.06381 0.00641 0.00000 0.00704 0.00704 2.07085 R12 4.02522 -0.05204 0.00000 0.04555 0.04493 4.07015 R13 2.04820 0.01666 0.00000 0.01293 0.01293 2.06112 R14 2.04620 0.01768 0.00000 0.01255 0.01255 2.05875 R15 2.03794 0.01787 0.00000 0.01289 0.01289 2.05083 R16 2.03734 0.01908 0.00000 0.01545 0.01545 2.05279 A1 2.13615 -0.00330 0.00000 -0.02168 -0.02178 2.11437 A2 2.10699 -0.00424 0.00000 -0.00205 -0.00215 2.10484 A3 2.03983 0.00745 0.00000 0.02328 0.02328 2.06311 A4 2.13659 -0.00342 0.00000 -0.02384 -0.02403 2.11256 A5 2.02835 0.00847 0.00000 0.02663 0.02691 2.05526 A6 2.11756 -0.00519 0.00000 -0.00360 -0.00389 2.11367 A7 1.93788 0.00900 0.00000 0.03275 0.02394 1.96182 A8 1.98521 -0.00019 0.00000 0.04225 0.04291 2.02812 A9 2.07168 -0.02269 0.00000 -0.09254 -0.09323 1.97844 A10 1.98319 -0.00050 0.00000 0.04186 0.04144 2.02464 A11 1.74996 -0.01372 0.00000 -0.07938 -0.08095 1.66901 A12 1.71712 0.02685 0.00000 0.03937 0.03982 1.75693 A13 1.96835 0.00109 0.00000 0.04467 0.04345 2.01181 A14 1.97780 0.00591 0.00000 0.04914 0.04853 2.02633 A15 1.94509 0.01434 0.00000 0.01299 0.01223 1.95732 A16 1.90775 0.00536 0.00000 0.02434 0.01795 1.92570 A17 1.71728 -0.00949 0.00000 -0.06278 -0.06239 1.65489 A18 1.93102 -0.01982 0.00000 -0.08543 -0.08473 1.84629 A19 1.98546 -0.03104 0.00000 -0.06114 -0.06044 1.92502 A20 1.95869 0.01909 0.00000 0.04781 0.04536 2.00405 A21 1.97673 0.01316 0.00000 0.05311 0.04896 2.02569 A22 1.88938 -0.00095 0.00000 -0.02579 -0.02506 1.86432 A23 1.71224 -0.00245 0.00000 -0.05455 -0.05341 1.65883 A24 1.92583 -0.00143 0.00000 0.02578 0.02230 1.94813 A25 1.99111 -0.03574 0.00000 -0.07766 -0.07673 1.91438 A26 2.00134 0.01509 0.00000 0.05437 0.04817 2.04950 A27 2.00341 0.01312 0.00000 0.03867 0.03634 2.03975 A28 1.72276 -0.00404 0.00000 -0.06619 -0.06470 1.65806 A29 1.74052 0.00840 0.00000 -0.00220 -0.00159 1.73894 A30 1.96857 -0.00339 0.00000 0.02247 0.01943 1.98800 D1 0.03481 0.00064 0.00000 0.00267 0.00234 0.03716 D2 3.13700 -0.00363 0.00000 -0.02033 -0.02017 3.11683 D3 -3.08449 0.00549 0.00000 0.02548 0.02452 -3.05998 D4 0.01770 0.00123 0.00000 0.00248 0.00200 0.01970 D5 -2.12168 0.00045 0.00000 0.03725 0.03690 -2.08478 D6 0.03094 -0.00980 0.00000 -0.00692 -0.00862 0.02232 D7 2.22582 0.01468 0.00000 0.11066 0.11254 2.33836 D8 0.99802 -0.00431 0.00000 0.01457 0.01459 1.01261 D9 -3.13255 -0.01457 0.00000 -0.02961 -0.03094 3.11970 D10 -0.93767 0.00992 0.00000 0.08798 0.09023 -0.84744 D11 -1.01064 0.00843 0.00000 0.00902 0.00855 -1.00209 D12 0.95832 -0.01108 0.00000 -0.09296 -0.09543 0.86289 D13 -3.00410 0.01360 0.00000 0.03984 0.04086 -2.96324 D14 2.09201 0.00426 0.00000 -0.01421 -0.01447 2.07754 D15 -2.22220 -0.01526 0.00000 -0.11620 -0.11845 -2.34066 D16 0.09856 0.00942 0.00000 0.01660 0.01783 0.11639 D17 2.18977 0.01306 0.00000 0.11573 0.11722 2.30699 D18 0.01065 0.00009 0.00000 0.00625 0.00587 0.01652 D19 -2.18098 0.01047 0.00000 0.07182 0.07231 -2.10867 D20 -0.05028 0.00092 0.00000 -0.00697 -0.00685 -0.05713 D21 -2.22940 -0.01205 0.00000 -0.11646 -0.11820 -2.34760 D22 1.86215 -0.00168 0.00000 -0.05088 -0.05176 1.81039 D23 -1.88523 0.00325 0.00000 0.05155 0.05300 -1.83223 D24 2.21884 -0.00973 0.00000 -0.05794 -0.05835 2.16049 D25 0.02720 0.00065 0.00000 0.00764 0.00809 0.03530 D26 3.02424 0.00376 0.00000 0.01685 0.01536 3.03960 D27 0.89374 0.00482 0.00000 0.02929 0.02540 0.91914 D28 -1.11474 0.00732 0.00000 0.02363 0.02145 -1.09329 D29 -1.14720 -0.00740 0.00000 -0.05115 -0.04792 -1.19511 D30 3.00549 -0.00635 0.00000 -0.03872 -0.03788 2.96762 D31 0.99701 -0.00385 0.00000 -0.04438 -0.04183 0.95518 D32 0.87743 -0.00405 0.00000 -0.01659 -0.01604 0.86140 D33 -1.25306 -0.00300 0.00000 -0.00415 -0.00600 -1.25906 D34 3.02164 -0.00050 0.00000 -0.00982 -0.00995 3.01169 D35 -0.91900 0.00235 0.00000 -0.00805 -0.00760 -0.92660 D36 -3.10895 0.00043 0.00000 -0.00663 -0.00645 -3.11539 D37 1.17363 0.00334 0.00000 -0.00362 -0.00247 1.17116 D38 1.15065 0.00407 0.00000 0.01472 0.01344 1.16409 D39 -1.03929 0.00215 0.00000 0.01614 0.01459 -1.02470 D40 -3.03990 0.00506 0.00000 0.01915 0.01857 -3.02133 D41 -3.13634 -0.00109 0.00000 -0.01661 -0.01542 3.13143 D42 0.95691 -0.00300 0.00000 -0.01519 -0.01427 0.94264 D43 -1.04370 -0.00010 0.00000 -0.01218 -0.01029 -1.05399 Item Value Threshold Converged? Maximum Force 0.054895 0.000450 NO RMS Force 0.015229 0.000300 NO Maximum Displacement 0.137762 0.001800 NO RMS Displacement 0.046999 0.001200 NO Predicted change in Energy=-2.482095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777444 0.930652 1.309728 2 1 0 -1.178331 1.066293 2.210813 3 6 0 -3.145526 0.868883 1.370577 4 1 0 -3.672297 0.988258 2.318101 5 6 0 -3.296156 2.491816 -1.269730 6 1 0 -3.731849 2.384093 -2.266570 7 1 0 -3.789963 3.268635 -0.681168 8 6 0 -1.889590 2.464096 -1.199411 9 1 0 -1.434835 3.264026 -0.602606 10 1 0 -1.361293 2.353153 -2.153076 11 6 0 -1.170750 0.869623 0.057534 12 1 0 -0.082751 0.945010 0.071688 13 1 0 -1.509151 0.069464 -0.599824 14 6 0 -3.838662 0.725152 0.179363 15 1 0 -3.511392 -0.056862 -0.498218 16 1 0 -4.917106 0.848711 0.220877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090545 0.000000 3 C 1.370827 2.148214 0.000000 4 H 2.147231 2.497493 1.090660 0.000000 5 C 3.375993 4.316420 3.102874 3.908286 0.000000 6 H 4.326905 5.320152 3.983526 4.792819 1.093217 7 H 3.671522 4.475991 3.222386 3.769560 1.092565 8 C 2.942754 3.753580 3.275197 4.210585 1.408595 9 H 3.036287 3.579267 3.543533 4.326186 2.122705 10 H 3.766657 4.553351 4.219322 5.214892 2.131483 11 C 1.392764 2.162255 2.371460 3.373718 2.985045 12 H 2.098793 2.406420 3.327687 4.234747 3.810247 13 H 2.111875 3.000465 2.683146 3.746687 3.083821 14 C 2.359783 3.364599 1.385672 2.161272 2.348465 15 H 2.692662 3.747466 2.117370 3.008291 2.671576 16 H 3.324123 4.240947 2.112040 2.442820 2.747578 6 7 8 9 10 6 H 0.000000 7 H 1.816395 0.000000 8 C 2.130528 2.127740 0.000000 9 H 2.969736 2.356442 1.096753 0.000000 10 H 2.373474 2.983799 1.095848 1.799737 0.000000 11 C 3.775488 3.627840 2.153830 2.497737 2.669075 12 H 4.566654 4.439532 2.681041 2.767786 2.926962 13 H 3.616067 3.929811 2.497699 3.195428 2.765807 14 C 2.957379 2.685553 2.953612 3.582701 3.772005 15 H 3.022240 3.342156 3.078496 3.918071 3.629001 16 H 3.154303 2.817831 3.713830 4.317184 4.532417 11 12 13 14 15 11 C 0.000000 12 H 1.090699 0.000000 13 H 1.089445 1.803366 0.000000 14 C 2.674598 3.763881 2.542377 0.000000 15 H 2.577953 3.617198 2.008793 1.085250 0.000000 16 H 3.749974 4.837615 3.590951 1.086292 1.820218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380815 0.682690 -0.301395 2 1 0 -2.083125 1.258365 -0.905255 3 6 0 -1.401652 -0.687978 -0.303450 4 1 0 -2.098956 -1.238891 -0.935747 5 6 0 1.699213 -0.695279 -0.192041 6 1 0 2.488966 -1.103712 0.444038 7 1 0 1.662696 -1.177253 -1.171871 8 6 0 1.559647 0.706377 -0.187698 9 1 0 1.484727 1.172453 -1.177662 10 1 0 2.266654 1.259325 0.441010 11 6 0 -0.401587 1.325062 0.452437 12 1 0 -0.422497 2.414178 0.397538 13 1 0 -0.281874 0.977065 1.477843 14 6 0 -0.458144 -1.348900 0.466655 15 1 0 -0.342686 -1.030709 1.497768 16 1 0 -0.373885 -2.422653 0.325288 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7556529 3.1948260 2.2069684 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9425816803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.002169 -0.000543 0.010754 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.157780579251 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0074 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016410284 0.003816096 -0.004881457 2 1 0.003405217 0.006860973 0.005123189 3 6 -0.015707616 0.004469857 -0.004687443 4 1 -0.003890694 0.006614456 0.005013588 5 6 0.033113552 -0.003526802 0.015442524 6 1 -0.009680890 -0.019601509 0.002179400 7 1 -0.009074411 -0.007004779 0.011602571 8 6 -0.020759752 0.007944397 0.004974528 9 1 0.006590170 -0.005394606 0.012226878 10 1 0.007383967 -0.018439498 0.001638751 11 6 0.015325854 -0.003146789 0.000395286 12 1 0.008943599 0.010484280 -0.007496848 13 1 -0.007121630 0.002860252 -0.016868311 14 6 -0.020534672 0.004463473 -0.001286065 15 1 0.006221057 0.004155470 -0.018524383 16 1 -0.010624034 0.005444730 -0.004852209 ------------------------------------------------------------------- Cartesian Forces: Max 0.033113552 RMS 0.011032571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038253513 RMS 0.009916714 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09267 0.00040 0.00334 0.00997 0.01207 Eigenvalues --- 0.01603 0.01906 0.02506 0.02822 0.03158 Eigenvalues --- 0.03484 0.03692 0.03750 0.04098 0.04738 Eigenvalues --- 0.04916 0.05662 0.06022 0.06195 0.07045 Eigenvalues --- 0.07525 0.08055 0.08959 0.10216 0.11282 Eigenvalues --- 0.11537 0.19637 0.20830 0.28707 0.36378 Eigenvalues --- 0.36476 0.39096 0.39208 0.39893 0.40601 Eigenvalues --- 0.40865 0.41166 0.41796 0.42139 0.59194 Eigenvalues --- 0.60137 0.95396 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 -0.61462 -0.56907 0.16574 -0.15644 0.15149 D17 D12 D10 A28 R8 1 -0.14340 0.14317 -0.13514 0.12093 0.11260 RFO step: Lambda0=1.580757687D-03 Lambda=-5.01153399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.06754760 RMS(Int)= 0.00240050 Iteration 2 RMS(Cart)= 0.00181206 RMS(Int)= 0.00177136 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00177136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00177136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06083 0.00696 0.00000 0.01031 0.01031 2.07114 R2 2.59049 0.03825 0.00000 0.03749 0.03768 2.62817 R3 2.63194 0.00970 0.00000 -0.02295 -0.02259 2.60936 R4 2.06105 0.00696 0.00000 0.01058 0.01058 2.07163 R5 2.61854 0.00986 0.00000 -0.01464 -0.01483 2.60371 R6 2.06588 0.00380 0.00000 0.00345 0.00345 2.06933 R7 2.06465 0.00537 0.00000 0.00653 0.00653 2.07118 R8 2.66186 -0.00831 0.00000 -0.03310 -0.03328 2.62857 R9 4.43796 -0.03396 0.00000 -0.14850 -0.14847 4.28949 R10 2.07256 0.00545 0.00000 0.00474 0.00474 2.07730 R11 2.07085 0.00400 0.00000 0.00271 0.00271 2.07356 R12 4.07015 -0.02829 0.00000 -0.01740 -0.01755 4.05260 R13 2.06112 0.00955 0.00000 0.00873 0.00873 2.06985 R14 2.05875 0.01029 0.00000 0.01061 0.01061 2.06936 R15 2.05083 0.01045 0.00000 0.01341 0.01341 2.06423 R16 2.05279 0.01098 0.00000 0.01452 0.01452 2.06731 A1 2.11437 -0.00288 0.00000 -0.01942 -0.01949 2.09488 A2 2.10484 -0.00300 0.00000 -0.00044 -0.00052 2.10432 A3 2.06311 0.00575 0.00000 0.01896 0.01889 2.08200 A4 2.11256 -0.00304 0.00000 -0.02170 -0.02143 2.09113 A5 2.05526 0.00700 0.00000 0.02834 0.02775 2.08301 A6 2.11367 -0.00411 0.00000 -0.00748 -0.00725 2.10642 A7 1.96182 0.00458 0.00000 0.02393 0.01460 1.97642 A8 2.02812 0.00283 0.00000 0.03917 0.04015 2.06827 A9 1.97844 -0.01852 0.00000 -0.11947 -0.12036 1.85808 A10 2.02464 0.00172 0.00000 0.03230 0.03216 2.05680 A11 1.66901 -0.01216 0.00000 -0.07186 -0.07322 1.59579 A12 1.75693 0.01767 0.00000 0.06063 0.06130 1.81824 A13 2.01181 0.00251 0.00000 0.03637 0.03441 2.04621 A14 2.02633 0.00638 0.00000 0.04606 0.04326 2.06959 A15 1.95732 0.00715 0.00000 -0.01165 -0.01134 1.94598 A16 1.92570 0.00272 0.00000 0.02551 0.02056 1.94626 A17 1.65489 -0.00785 0.00000 -0.04633 -0.04591 1.60898 A18 1.84629 -0.01514 0.00000 -0.07999 -0.07873 1.76756 A19 1.92502 -0.02074 0.00000 -0.06946 -0.06898 1.85604 A20 2.00405 0.01264 0.00000 0.04749 0.04413 2.04819 A21 2.02569 0.00831 0.00000 0.04263 0.03813 2.06381 A22 1.86432 -0.00163 0.00000 -0.02586 -0.02469 1.83963 A23 1.65883 -0.00346 0.00000 -0.05057 -0.04946 1.60937 A24 1.94813 -0.00073 0.00000 0.02440 0.02090 1.96904 A25 1.91438 -0.02297 0.00000 -0.06471 -0.06426 1.85012 A26 2.04950 0.00886 0.00000 0.03522 0.03122 2.08073 A27 2.03975 0.00827 0.00000 0.02346 0.02250 2.06225 A28 1.65806 -0.00456 0.00000 -0.04999 -0.04920 1.60886 A29 1.73894 0.00491 0.00000 0.01010 0.01058 1.74952 A30 1.98800 -0.00214 0.00000 0.01064 0.00931 1.99731 D1 0.03716 -0.00011 0.00000 -0.00844 -0.00851 0.02864 D2 3.11683 -0.00292 0.00000 -0.02403 -0.02392 3.09292 D3 -3.05998 0.00326 0.00000 0.01456 0.01429 -3.04569 D4 0.01970 0.00045 0.00000 -0.00102 -0.00112 0.01858 D5 -2.08478 0.00126 0.00000 0.02664 0.02656 -2.05822 D6 0.02232 -0.00768 0.00000 -0.02635 -0.02799 -0.00567 D7 2.33836 0.01398 0.00000 0.10946 0.11121 2.44957 D8 1.01261 -0.00209 0.00000 0.00326 0.00313 1.01574 D9 3.11970 -0.01103 0.00000 -0.04973 -0.05141 3.06829 D10 -0.84744 0.01062 0.00000 0.08608 0.08779 -0.75965 D11 -1.00209 0.00409 0.00000 -0.00861 -0.00850 -1.01059 D12 0.86289 -0.01183 0.00000 -0.09428 -0.09544 0.76746 D13 -2.96324 0.00890 0.00000 0.00958 0.01006 -2.95318 D14 2.07754 0.00132 0.00000 -0.02474 -0.02455 2.05299 D15 -2.34066 -0.01460 0.00000 -0.11040 -0.11149 -2.45215 D16 0.11639 0.00613 0.00000 -0.00654 -0.00600 0.11040 D17 2.30699 0.01366 0.00000 0.13132 0.13236 2.43935 D18 0.01652 0.00007 0.00000 0.00472 0.00382 0.02034 D19 -2.10867 0.00975 0.00000 0.08720 0.08718 -2.02149 D20 -0.05713 0.00073 0.00000 0.00672 0.00721 -0.04992 D21 -2.34760 -0.01286 0.00000 -0.11988 -0.12133 -2.46893 D22 1.81039 -0.00318 0.00000 -0.03740 -0.03797 1.77242 D23 -1.83223 0.00473 0.00000 0.04736 0.04818 -1.78404 D24 2.16049 -0.00886 0.00000 -0.07923 -0.08036 2.08013 D25 0.03530 0.00082 0.00000 0.00325 0.00300 0.03830 D26 3.03960 0.00269 0.00000 0.01880 0.01623 3.05583 D27 0.91914 0.00241 0.00000 0.02419 0.02010 0.93925 D28 -1.09329 0.00479 0.00000 0.02290 0.01993 -1.07336 D29 -1.19511 -0.00482 0.00000 -0.03251 -0.02914 -1.22425 D30 2.96762 -0.00510 0.00000 -0.02712 -0.02526 2.94235 D31 0.95518 -0.00272 0.00000 -0.02841 -0.02544 0.92974 D32 0.86140 -0.00253 0.00000 -0.00520 -0.00479 0.85661 D33 -1.25906 -0.00281 0.00000 0.00019 -0.00091 -1.25997 D34 3.01169 -0.00044 0.00000 -0.00111 -0.00109 3.01060 D35 -0.92660 0.00169 0.00000 -0.00017 -0.00013 -0.92674 D36 -3.11539 0.00025 0.00000 0.00223 0.00227 -3.11312 D37 1.17116 0.00270 0.00000 0.00097 0.00217 1.17333 D38 1.16409 0.00283 0.00000 0.01307 0.01205 1.17615 D39 -1.02470 0.00138 0.00000 0.01548 0.01446 -1.01024 D40 -3.02133 0.00383 0.00000 0.01422 0.01435 -3.00697 D41 3.13143 -0.00015 0.00000 0.00751 0.00727 3.13870 D42 0.94264 -0.00160 0.00000 0.00992 0.00967 0.95231 D43 -1.05399 0.00086 0.00000 0.00865 0.00957 -1.04443 Item Value Threshold Converged? Maximum Force 0.038254 0.000450 NO RMS Force 0.009917 0.000300 NO Maximum Displacement 0.202935 0.001800 NO RMS Displacement 0.067828 0.001200 NO Predicted change in Energy=-2.580465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770364 0.956228 1.266873 2 1 0 -1.194568 1.138511 2.181448 3 6 0 -3.159374 0.907568 1.317038 4 1 0 -3.676729 1.078732 2.268261 5 6 0 -3.276081 2.455131 -1.206215 6 1 0 -3.769046 2.277047 -2.167668 7 1 0 -3.808752 3.174543 -0.573780 8 6 0 -1.885758 2.457092 -1.163424 9 1 0 -1.402905 3.215793 -0.531284 10 1 0 -1.331635 2.299549 -2.097318 11 6 0 -1.134471 0.853029 0.045549 12 1 0 -0.045035 0.965828 0.034265 13 1 0 -1.490440 0.096691 -0.661837 14 6 0 -3.871614 0.735295 0.150229 15 1 0 -3.534587 -0.008503 -0.575301 16 1 0 -4.955736 0.878471 0.181240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095999 0.000000 3 C 1.390767 2.158936 0.000000 4 H 2.156852 2.484398 1.096257 0.000000 5 C 3.260377 4.188370 2.962326 3.758587 0.000000 6 H 4.187525 5.180638 3.793461 4.595862 1.095043 7 H 3.530431 4.309369 3.022591 3.533702 1.096023 8 C 2.858715 3.661225 3.189955 4.109004 1.390982 9 H 2.911018 3.423072 3.439387 4.192226 2.131414 10 H 3.648941 4.435609 4.115345 5.103738 2.144560 11 C 1.380812 2.155731 2.391629 3.384444 2.952987 12 H 2.120419 2.441647 3.368681 4.265289 3.767820 13 H 2.130043 3.042564 2.712712 3.785464 3.007839 14 C 2.389760 3.384524 1.377826 2.154527 2.269898 15 H 2.727049 3.793546 2.135630 3.047643 2.556241 16 H 3.366191 4.267885 2.125511 2.455936 2.689262 6 7 8 9 10 6 H 0.000000 7 H 1.829632 0.000000 8 C 2.141890 2.135490 0.000000 9 H 3.026156 2.406576 1.099261 0.000000 10 H 2.438529 3.036921 1.097283 1.815776 0.000000 11 C 3.723861 3.595104 2.144543 2.446926 2.592908 12 H 4.520626 4.406099 2.654542 2.688122 2.824499 13 H 3.494785 3.854282 2.445273 3.123059 2.634085 14 C 2.785708 2.545205 2.938349 3.565369 3.734949 15 H 2.795415 3.194832 3.023853 3.865500 3.535058 16 H 2.980204 2.675364 3.704717 4.312004 4.510587 11 12 13 14 15 11 C 0.000000 12 H 1.095319 0.000000 13 H 1.095060 1.824597 0.000000 14 C 2.741672 3.835270 2.595622 0.000000 15 H 2.624547 3.673944 2.048680 1.092345 0.000000 16 H 3.823758 4.913677 3.651059 1.093975 1.838135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336323 0.691026 -0.293095 2 1 0 -2.026053 1.244572 -0.940454 3 6 0 -1.342075 -0.699721 -0.297880 4 1 0 -2.019062 -1.239638 -0.970157 5 6 0 1.618782 -0.683681 -0.205972 6 1 0 2.346210 -1.152898 0.464702 7 1 0 1.509337 -1.209587 -1.161331 8 6 0 1.521247 0.703858 -0.213226 9 1 0 1.387666 1.193761 -1.188175 10 1 0 2.189572 1.280456 0.438624 11 6 0 -0.401895 1.360069 0.472325 12 1 0 -0.379885 2.452662 0.398310 13 1 0 -0.209927 0.999306 1.488275 14 6 0 -0.430074 -1.381453 0.477942 15 1 0 -0.247421 -1.048983 1.502305 16 1 0 -0.328415 -2.460233 0.327335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984892 3.4157588 2.2852294 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6459110159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000312 -0.004090 -0.000429 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131944761699 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000864672 0.000699183 0.001049769 2 1 0.000967538 0.005790910 0.002063732 3 6 -0.001438662 0.002232893 -0.000410186 4 1 -0.001477704 0.005650033 0.001886502 5 6 0.016416973 0.000536397 0.009205533 6 1 -0.005186222 -0.015034256 0.003137239 7 1 -0.004867930 -0.005450490 0.007176834 8 6 -0.009392971 0.010216260 0.001464364 9 1 0.003639004 -0.004482683 0.007838732 10 1 0.003682966 -0.013811192 0.001901179 11 6 0.012463877 -0.007120746 -0.002008969 12 1 0.003890300 0.007100084 -0.004681600 13 1 -0.004559609 0.004159347 -0.010671673 14 6 -0.014488915 0.000979265 -0.003072642 15 1 0.003858722 0.005640577 -0.011584566 16 1 -0.004372038 0.002894416 -0.003294245 ------------------------------------------------------------------- Cartesian Forces: Max 0.016416973 RMS 0.006761944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022371234 RMS 0.006002098 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09006 0.00042 0.00747 0.00994 0.01204 Eigenvalues --- 0.01599 0.01826 0.02503 0.02804 0.03128 Eigenvalues --- 0.03429 0.03635 0.03682 0.03959 0.04708 Eigenvalues --- 0.04897 0.05636 0.05952 0.06182 0.06965 Eigenvalues --- 0.07317 0.07933 0.08620 0.09918 0.11274 Eigenvalues --- 0.11519 0.19406 0.20503 0.28655 0.36377 Eigenvalues --- 0.36475 0.39094 0.39206 0.39892 0.40586 Eigenvalues --- 0.40852 0.41166 0.41801 0.42140 0.58993 Eigenvalues --- 0.60103 0.95097 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 0.64661 0.56068 -0.15874 0.14858 -0.14326 D12 D10 D17 R8 A28 1 -0.13990 0.13302 0.13172 -0.11437 -0.11436 RFO step: Lambda0=1.021733062D-03 Lambda=-2.84027117D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.06905333 RMS(Int)= 0.00264096 Iteration 2 RMS(Cart)= 0.00206839 RMS(Int)= 0.00180313 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00180313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00180313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07114 0.00319 0.00000 0.00717 0.00717 2.07831 R2 2.62817 0.01522 0.00000 0.02368 0.02372 2.65188 R3 2.60936 0.00979 0.00000 -0.00777 -0.00741 2.60195 R4 2.07163 0.00322 0.00000 0.00747 0.00747 2.07909 R5 2.60371 0.00822 0.00000 -0.00650 -0.00682 2.59689 R6 2.06933 0.00203 0.00000 0.00186 0.00186 2.07119 R7 2.07118 0.00293 0.00000 0.00400 0.00400 2.07518 R8 2.62857 -0.00375 0.00000 -0.01825 -0.01827 2.61030 R9 4.28949 -0.02237 0.00000 -0.14859 -0.14859 4.14090 R10 2.07730 0.00301 0.00000 0.00250 0.00250 2.07980 R11 2.07356 0.00222 0.00000 0.00165 0.00165 2.07522 R12 4.05260 -0.01651 0.00000 0.00625 0.00622 4.05882 R13 2.06985 0.00465 0.00000 0.00428 0.00428 2.07413 R14 2.06936 0.00550 0.00000 0.00746 0.00746 2.07682 R15 2.06423 0.00504 0.00000 0.00842 0.00842 2.07266 R16 2.06731 0.00462 0.00000 0.00663 0.00663 2.07394 A1 2.09488 -0.00228 0.00000 -0.01968 -0.01985 2.07503 A2 2.10432 -0.00162 0.00000 -0.00388 -0.00405 2.10027 A3 2.08200 0.00376 0.00000 0.02163 0.02152 2.10352 A4 2.09113 -0.00208 0.00000 -0.01984 -0.01958 2.07155 A5 2.08301 0.00411 0.00000 0.02573 0.02497 2.10798 A6 2.10642 -0.00215 0.00000 -0.00771 -0.00749 2.09893 A7 1.97642 0.00181 0.00000 0.02455 0.01505 1.99146 A8 2.06827 0.00238 0.00000 0.03362 0.03392 2.10219 A9 1.85808 -0.01326 0.00000 -0.14304 -0.14295 1.71513 A10 2.05680 0.00138 0.00000 0.02550 0.02487 2.08167 A11 1.59579 -0.00793 0.00000 -0.06314 -0.06374 1.53205 A12 1.81824 0.01129 0.00000 0.06594 0.06638 1.88461 A13 2.04621 0.00141 0.00000 0.02658 0.02467 2.07088 A14 2.06959 0.00399 0.00000 0.03216 0.02808 2.09767 A15 1.94598 0.00302 0.00000 -0.02093 -0.02052 1.92546 A16 1.94626 0.00140 0.00000 0.03278 0.02897 1.97523 A17 1.60898 -0.00406 0.00000 -0.02641 -0.02598 1.58300 A18 1.76756 -0.00966 0.00000 -0.08587 -0.08503 1.68253 A19 1.85604 -0.01249 0.00000 -0.07253 -0.07182 1.78423 A20 2.04819 0.00707 0.00000 0.04074 0.03668 2.08486 A21 2.06381 0.00404 0.00000 0.03383 0.02901 2.09282 A22 1.83963 -0.00129 0.00000 -0.02797 -0.02693 1.81270 A23 1.60937 -0.00219 0.00000 -0.04799 -0.04704 1.56234 A24 1.96904 -0.00064 0.00000 0.02303 0.01958 1.98862 A25 1.85012 -0.01335 0.00000 -0.06163 -0.06114 1.78898 A26 2.08073 0.00454 0.00000 0.03135 0.02671 2.10744 A27 2.06225 0.00476 0.00000 0.02454 0.02316 2.08540 A28 1.60886 -0.00344 0.00000 -0.05935 -0.05848 1.55038 A29 1.74952 0.00273 0.00000 0.00475 0.00535 1.75487 A30 1.99731 -0.00140 0.00000 0.00895 0.00717 2.00448 D1 0.02864 -0.00025 0.00000 -0.01179 -0.01185 0.01679 D2 3.09292 -0.00226 0.00000 -0.03877 -0.03868 3.05423 D3 -3.04569 0.00211 0.00000 0.02110 0.02085 -3.02484 D4 0.01858 0.00010 0.00000 -0.00588 -0.00598 0.01260 D5 -2.05822 0.00163 0.00000 0.04297 0.04294 -2.01527 D6 -0.00567 -0.00498 0.00000 -0.02169 -0.02304 -0.02872 D7 2.44957 0.01023 0.00000 0.13121 0.13260 2.58217 D8 1.01574 -0.00077 0.00000 0.00928 0.00917 1.02491 D9 3.06829 -0.00738 0.00000 -0.05537 -0.05682 3.01147 D10 -0.75965 0.00783 0.00000 0.09753 0.09882 -0.66083 D11 -1.01059 0.00207 0.00000 -0.01053 -0.01036 -1.02095 D12 0.76746 -0.00869 0.00000 -0.10883 -0.10985 0.65761 D13 -2.95318 0.00537 0.00000 0.01317 0.01374 -2.93944 D14 2.05299 0.00004 0.00000 -0.03828 -0.03813 2.01486 D15 -2.45215 -0.01072 0.00000 -0.13658 -0.13762 -2.58977 D16 0.11040 0.00335 0.00000 -0.01458 -0.01403 0.09636 D17 2.43935 0.01013 0.00000 0.15028 0.15109 2.59044 D18 0.02034 0.00004 0.00000 0.00890 0.00820 0.02854 D19 -2.02149 0.00774 0.00000 0.11842 0.11847 -1.90302 D20 -0.04992 0.00067 0.00000 0.00883 0.00930 -0.04062 D21 -2.46893 -0.00942 0.00000 -0.13254 -0.13359 -2.60252 D22 1.77242 -0.00173 0.00000 -0.02302 -0.02331 1.74911 D23 -1.78404 0.00306 0.00000 0.03666 0.03699 -1.74706 D24 2.08013 -0.00703 0.00000 -0.10471 -0.10590 1.97423 D25 0.03830 0.00066 0.00000 0.00480 0.00438 0.04267 D26 3.05583 0.00086 0.00000 -0.00323 -0.00571 3.05012 D27 0.93925 0.00019 0.00000 -0.00179 -0.00590 0.93335 D28 -1.07336 0.00202 0.00000 0.00137 -0.00164 -1.07500 D29 -1.22425 -0.00207 0.00000 -0.02203 -0.01848 -1.24273 D30 2.94235 -0.00275 0.00000 -0.02058 -0.01867 2.92368 D31 0.92974 -0.00091 0.00000 -0.01743 -0.01441 0.91533 D32 0.85661 -0.00112 0.00000 -0.00332 -0.00282 0.85380 D33 -1.25997 -0.00179 0.00000 -0.00187 -0.00300 -1.26297 D34 3.01060 0.00004 0.00000 0.00128 0.00125 3.01186 D35 -0.92674 0.00093 0.00000 -0.00218 -0.00185 -0.92859 D36 -3.11312 0.00014 0.00000 0.00492 0.00516 -3.10797 D37 1.17333 0.00173 0.00000 0.00076 0.00220 1.17553 D38 1.17615 0.00138 0.00000 0.00887 0.00810 1.18424 D39 -1.01024 0.00059 0.00000 0.01597 0.01511 -0.99513 D40 -3.00697 0.00219 0.00000 0.01181 0.01215 -2.99482 D41 3.13870 0.00069 0.00000 0.02580 0.02499 -3.11950 D42 0.95231 -0.00010 0.00000 0.03290 0.03200 0.98431 D43 -1.04443 0.00149 0.00000 0.02874 0.02905 -1.01538 Item Value Threshold Converged? Maximum Force 0.022371 0.000450 NO RMS Force 0.006002 0.000300 NO Maximum Displacement 0.244735 0.001800 NO RMS Displacement 0.069378 0.001200 NO Predicted change in Energy=-1.617538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768161 0.973453 1.227315 2 1 0 -1.216271 1.212238 2.148155 3 6 0 -3.170505 0.939326 1.266888 4 1 0 -3.677864 1.168577 2.215830 5 6 0 -3.259915 2.421196 -1.139310 6 1 0 -3.799751 2.147539 -2.053075 7 1 0 -3.821403 3.085012 -0.468499 8 6 0 -1.879183 2.459219 -1.126830 9 1 0 -1.377161 3.185020 -0.469203 10 1 0 -1.312481 2.241012 -2.041809 11 6 0 -1.098557 0.828666 0.032956 12 1 0 -0.011941 0.980237 0.001592 13 1 0 -1.472547 0.124121 -0.723063 14 6 0 -3.901882 0.746452 0.119564 15 1 0 -3.552793 0.056938 -0.658692 16 1 0 -4.986679 0.911995 0.136259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099794 0.000000 3 C 1.403317 2.161051 0.000000 4 H 2.159212 2.462910 1.100209 0.000000 5 C 3.149953 4.055304 2.827318 3.605648 0.000000 6 H 4.033212 5.019910 3.588578 4.381412 1.096028 7 H 3.398569 4.140154 2.835349 3.301355 1.098139 8 C 2.786006 3.566503 3.115682 4.009287 1.381311 9 H 2.814620 3.281512 3.357565 4.070464 2.139447 10 H 3.535749 4.315487 4.011747 4.987247 2.153942 11 C 1.376891 2.152917 2.414084 3.396071 2.929476 12 H 2.141670 2.472239 3.402818 4.286876 3.731937 13 H 2.147726 3.081163 2.739986 3.819869 2.940153 14 C 2.414831 3.397741 1.374215 2.150047 2.191268 15 H 2.753531 3.830462 2.152350 3.084520 2.430326 16 H 3.398976 4.284139 2.139523 2.470516 2.624210 6 7 8 9 10 6 H 0.000000 7 H 1.841251 0.000000 8 C 2.154914 2.144116 0.000000 9 H 3.074729 2.446287 1.100585 0.000000 10 H 2.489051 3.079339 1.098158 1.835326 0.000000 11 C 3.658880 3.571616 2.147833 2.425322 2.518954 12 H 4.464500 4.377564 2.635777 2.635630 2.730649 13 H 3.358427 3.787981 2.404384 3.072889 2.499187 14 C 2.587245 2.412707 2.928888 3.559140 3.689206 15 H 2.525055 3.045908 2.964975 3.814993 3.420845 16 H 2.780027 2.538819 3.694025 4.308346 4.473253 11 12 13 14 15 11 C 0.000000 12 H 1.097584 0.000000 13 H 1.099007 1.841583 0.000000 14 C 2.805868 3.898745 2.645560 0.000000 15 H 2.664060 3.718344 2.082325 1.096803 0.000000 16 H 3.890386 4.977028 3.702472 1.097482 1.849080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298198 0.691120 -0.284769 2 1 0 -1.963897 1.219943 -0.982434 3 6 0 -1.285718 -0.712125 -0.291547 4 1 0 -1.931633 -1.242633 -1.006960 5 6 0 1.540393 -0.672798 -0.218907 6 1 0 2.180599 -1.190973 0.504218 7 1 0 1.366746 -1.233761 -1.146848 8 6 0 1.487464 0.707270 -0.244041 9 1 0 1.309961 1.211145 -1.206273 10 1 0 2.108260 1.296301 0.444148 11 6 0 -0.408250 1.394600 0.495574 12 1 0 -0.349088 2.486094 0.396414 13 1 0 -0.142671 1.022571 1.495013 14 6 0 -0.397212 -1.411240 0.489646 15 1 0 -0.137933 -1.059749 1.495730 16 1 0 -0.271222 -2.489898 0.331253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4556996 3.6406851 2.3607194 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3638409993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000848 -0.003987 -0.001580 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116352568444 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003689031 -0.001332119 0.000427276 2 1 -0.000115404 0.003902056 0.000024215 3 6 0.004305326 -0.000287398 0.001296014 4 1 -0.000149885 0.003750129 -0.000047994 5 6 0.007815897 0.004541501 0.003235887 6 1 -0.001395165 -0.008706516 0.001927273 7 1 -0.001664322 -0.001392625 0.002786138 8 6 -0.005811069 0.009885698 -0.001507062 9 1 0.001635289 -0.003146956 0.003711617 10 1 0.001259658 -0.008395991 0.001739299 11 6 0.005634144 -0.007342339 0.000911043 12 1 0.000846509 0.003660778 -0.001856020 13 1 -0.001993519 0.003604915 -0.005080345 14 6 -0.007098804 -0.002618023 -0.001138398 15 1 0.001755627 0.003351690 -0.005208600 16 1 -0.001335252 0.000525199 -0.001220345 ------------------------------------------------------------------- Cartesian Forces: Max 0.009885698 RMS 0.003918174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006614824 RMS 0.002493489 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09067 0.00043 0.00937 0.01015 0.01199 Eigenvalues --- 0.01626 0.01728 0.02492 0.02773 0.03134 Eigenvalues --- 0.03335 0.03579 0.03738 0.04076 0.04682 Eigenvalues --- 0.04887 0.05584 0.05891 0.06248 0.06700 Eigenvalues --- 0.07389 0.07775 0.08474 0.09571 0.11256 Eigenvalues --- 0.11484 0.19160 0.20301 0.28611 0.36377 Eigenvalues --- 0.36474 0.39092 0.39205 0.39894 0.40570 Eigenvalues --- 0.40834 0.41158 0.41798 0.42138 0.58749 Eigenvalues --- 0.60106 0.94880 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 -0.63851 -0.55503 0.16782 -0.15842 0.15318 D12 D17 D10 R8 A28 1 0.14869 -0.14312 -0.14239 0.11818 0.11259 RFO step: Lambda0=1.815525285D-07 Lambda=-8.34477818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05746433 RMS(Int)= 0.00167388 Iteration 2 RMS(Cart)= 0.00148032 RMS(Int)= 0.00072088 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00072088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07831 0.00081 0.00000 0.00305 0.00305 2.08136 R2 2.65188 0.00133 0.00000 0.00111 0.00089 2.65277 R3 2.60195 0.00330 0.00000 0.00183 0.00209 2.60403 R4 2.07909 0.00081 0.00000 0.00263 0.00263 2.08172 R5 2.59689 0.00430 0.00000 0.00585 0.00536 2.60224 R6 2.07119 0.00125 0.00000 0.00464 0.00464 2.07583 R7 2.07518 0.00171 0.00000 0.00335 0.00335 2.07853 R8 2.61030 -0.00355 0.00000 -0.00385 -0.00361 2.60669 R9 4.14090 -0.00661 0.00000 -0.11855 -0.11847 4.02243 R10 2.07980 0.00089 0.00000 -0.00175 -0.00175 2.07805 R11 2.07522 0.00087 0.00000 0.00041 0.00041 2.07563 R12 4.05882 -0.00542 0.00000 -0.06004 -0.05998 3.99884 R13 2.07413 0.00140 0.00000 0.00107 0.00107 2.07520 R14 2.07682 0.00186 0.00000 0.00324 0.00324 2.08006 R15 2.07266 0.00215 0.00000 0.00665 0.00665 2.07931 R16 2.07394 0.00138 0.00000 0.00230 0.00230 2.07624 A1 2.07503 -0.00105 0.00000 -0.01031 -0.01090 2.06413 A2 2.10027 -0.00069 0.00000 -0.00741 -0.00796 2.09230 A3 2.10352 0.00162 0.00000 0.01363 0.01383 2.11735 A4 2.07155 -0.00084 0.00000 -0.00931 -0.00944 2.06211 A5 2.10798 0.00145 0.00000 0.01128 0.01075 2.11873 A6 2.09893 -0.00072 0.00000 -0.00583 -0.00595 2.09297 A7 1.99146 0.00046 0.00000 0.02923 0.02893 2.02039 A8 2.10219 0.00111 0.00000 -0.00114 -0.00185 2.10034 A9 1.71513 -0.00645 0.00000 -0.12347 -0.12405 1.59109 A10 2.08167 0.00048 0.00000 0.00422 0.00289 2.08455 A11 1.53205 -0.00209 0.00000 0.02501 0.02486 1.55691 A12 1.88461 0.00395 0.00000 0.03598 0.03614 1.92075 A13 2.07088 0.00077 0.00000 0.02032 0.01956 2.09044 A14 2.09767 0.00166 0.00000 0.00684 0.00320 2.10087 A15 1.92546 0.00109 0.00000 -0.00397 -0.00367 1.92179 A16 1.97523 0.00065 0.00000 0.03448 0.03208 2.00731 A17 1.58300 -0.00174 0.00000 -0.00505 -0.00521 1.57779 A18 1.68253 -0.00519 0.00000 -0.09941 -0.09958 1.58295 A19 1.78423 -0.00466 0.00000 -0.04496 -0.04482 1.73941 A20 2.08486 0.00247 0.00000 0.01347 0.01074 2.09560 A21 2.09282 0.00150 0.00000 0.02150 0.02007 2.11289 A22 1.81270 -0.00132 0.00000 -0.03204 -0.03182 1.78088 A23 1.56234 -0.00136 0.00000 -0.02187 -0.02148 1.54086 A24 1.98862 -0.00023 0.00000 0.01636 0.01480 2.00341 A25 1.78898 -0.00548 0.00000 -0.04729 -0.04707 1.74191 A26 2.10744 0.00132 0.00000 0.01043 0.00869 2.11613 A27 2.08540 0.00184 0.00000 0.01533 0.01529 2.10070 A28 1.55038 -0.00137 0.00000 -0.03103 -0.03101 1.51937 A29 1.75487 0.00124 0.00000 0.02306 0.02337 1.77824 A30 2.00448 -0.00067 0.00000 -0.00136 -0.00147 2.00301 D1 0.01679 -0.00017 0.00000 -0.01041 -0.01047 0.00632 D2 3.05423 -0.00133 0.00000 -0.05309 -0.05318 3.00105 D3 -3.02484 0.00118 0.00000 0.03669 0.03672 -2.98812 D4 0.01260 0.00002 0.00000 -0.00600 -0.00599 0.00661 D5 -2.01527 0.00168 0.00000 0.05883 0.05856 -1.95671 D6 -0.02872 -0.00209 0.00000 -0.00663 -0.00710 -0.03581 D7 2.58217 0.00569 0.00000 0.10586 0.10637 2.68855 D8 1.02491 0.00029 0.00000 0.01091 0.01048 1.03539 D9 3.01147 -0.00348 0.00000 -0.05455 -0.05518 2.95629 D10 -0.66083 0.00430 0.00000 0.05794 0.05829 -0.60254 D11 -1.02095 0.00043 0.00000 -0.00889 -0.00868 -1.02963 D12 0.65761 -0.00425 0.00000 -0.07252 -0.07261 0.58500 D13 -2.93944 0.00183 0.00000 -0.01177 -0.01157 -2.95102 D14 2.01486 -0.00075 0.00000 -0.05242 -0.05232 1.96254 D15 -2.58977 -0.00543 0.00000 -0.11605 -0.11625 -2.70602 D16 0.09636 0.00065 0.00000 -0.05531 -0.05521 0.04115 D17 2.59044 0.00576 0.00000 0.11763 0.11785 2.70829 D18 0.02854 -0.00028 0.00000 -0.01011 -0.01037 0.01817 D19 -1.90302 0.00467 0.00000 0.11897 0.11874 -1.78428 D20 -0.04062 0.00111 0.00000 0.03822 0.03841 -0.00221 D21 -2.60252 -0.00493 0.00000 -0.08952 -0.08981 -2.69233 D22 1.74911 0.00003 0.00000 0.03956 0.03931 1.78842 D23 -1.74706 0.00105 0.00000 -0.01584 -0.01607 -1.76313 D24 1.97423 -0.00499 0.00000 -0.14358 -0.14429 1.82994 D25 0.04267 -0.00004 0.00000 -0.01449 -0.01518 0.02749 D26 3.05012 -0.00047 0.00000 -0.03069 -0.03019 3.01993 D27 0.93335 -0.00088 0.00000 -0.02853 -0.02895 0.90440 D28 -1.07500 -0.00001 0.00000 -0.02255 -0.02241 -1.09741 D29 -1.24273 -0.00045 0.00000 -0.00036 -0.00029 -1.24303 D30 2.92368 -0.00086 0.00000 0.00180 0.00094 2.92462 D31 0.91533 0.00001 0.00000 0.00778 0.00749 0.92281 D32 0.85380 -0.00011 0.00000 0.01811 0.01865 0.87245 D33 -1.26297 -0.00052 0.00000 0.02027 0.01989 -1.24309 D34 3.01186 0.00035 0.00000 0.02625 0.02643 3.03829 D35 -0.92859 0.00014 0.00000 0.00915 0.00939 -0.91920 D36 -3.10797 0.00006 0.00000 0.02835 0.02843 -3.07953 D37 1.17553 0.00080 0.00000 0.02058 0.02115 1.19667 D38 1.18424 0.00047 0.00000 0.02818 0.02759 1.21183 D39 -0.99513 0.00039 0.00000 0.04739 0.04663 -0.94850 D40 -2.99482 0.00113 0.00000 0.03962 0.03935 -2.95547 D41 -3.11950 0.00059 0.00000 0.05615 0.05559 -3.06390 D42 0.98431 0.00051 0.00000 0.07536 0.07464 1.05895 D43 -1.01538 0.00125 0.00000 0.06759 0.06735 -0.94803 Item Value Threshold Converged? Maximum Force 0.006615 0.000450 NO RMS Force 0.002493 0.000300 NO Maximum Displacement 0.198013 0.001800 NO RMS Displacement 0.057804 0.001200 NO Predicted change in Energy=-4.975684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.774229 0.981902 1.194206 2 1 0 -1.234939 1.277392 2.107965 3 6 0 -3.177186 0.950662 1.231014 4 1 0 -3.678741 1.229201 2.171430 5 6 0 -3.253825 2.407272 -1.070666 6 1 0 -3.805074 2.043177 -1.948291 7 1 0 -3.810415 3.080143 -0.401894 8 6 0 -1.875194 2.451642 -1.082870 9 1 0 -1.345777 3.158458 -0.427600 10 1 0 -1.317412 2.139472 -1.976098 11 6 0 -1.085066 0.822065 0.011676 12 1 0 -0.005907 1.021587 -0.027542 13 1 0 -1.459632 0.152875 -0.777928 14 6 0 -3.920472 0.751515 0.089029 15 1 0 -3.555088 0.107214 -0.724653 16 1 0 -5.008138 0.906426 0.100300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101409 0.000000 3 C 1.403787 2.155949 0.000000 4 H 2.154830 2.445101 1.101601 0.000000 5 C 3.057864 3.931440 2.724944 3.475571 0.000000 6 H 3.889207 4.862636 3.419914 4.201264 1.098484 7 H 3.331096 4.022732 2.757182 3.172588 1.099911 8 C 2.712085 3.459800 3.049947 3.916326 1.379399 9 H 2.747949 3.159079 3.313521 3.989951 2.149061 10 H 3.405800 4.174871 3.893275 4.858647 2.154349 11 C 1.377996 2.150398 2.424931 3.399625 2.896181 12 H 2.149699 2.477164 3.412623 4.285824 3.682011 13 H 2.162307 3.105383 2.760851 3.844689 2.896054 14 C 2.425047 3.400696 1.377049 2.150119 2.128577 15 H 2.760174 3.843973 2.163064 3.108286 2.345368 16 H 3.414747 4.290147 2.152407 2.482148 2.588689 6 7 8 9 10 6 H 0.000000 7 H 1.861900 0.000000 8 C 2.154120 2.145651 0.000000 9 H 3.099112 2.466016 1.099659 0.000000 10 H 2.489680 3.094841 1.098375 1.853909 0.000000 11 C 3.568057 3.563353 2.116094 2.391582 2.395994 12 H 4.377967 4.341897 2.579343 2.553725 2.601266 13 H 3.231731 3.773125 2.355846 3.028072 2.324307 14 C 2.415033 2.382357 2.906362 3.562209 3.600985 15 H 2.303852 3.001278 2.906321 3.778807 3.271602 16 H 2.633685 2.532150 3.688214 4.331652 4.410588 11 12 13 14 15 11 C 0.000000 12 H 1.098149 0.000000 13 H 1.100722 1.852311 0.000000 14 C 2.837338 3.925601 2.676885 0.000000 15 H 2.674734 3.730781 2.096630 1.100321 0.000000 16 H 3.924980 5.005189 3.732428 1.098700 1.852199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245766 0.722406 -0.277785 2 1 0 -1.857514 1.257882 -1.020841 3 6 0 -1.268748 -0.681175 -0.284955 4 1 0 -1.893590 -1.186891 -1.038181 5 6 0 1.455703 -0.709830 -0.241787 6 1 0 1.999846 -1.258820 0.538717 7 1 0 1.275122 -1.261003 -1.176347 8 6 0 1.465738 0.669421 -0.259313 9 1 0 1.295763 1.204763 -1.204705 10 1 0 2.031688 1.230302 0.496689 11 6 0 -0.356733 1.420131 0.510677 12 1 0 -0.233754 2.502957 0.375417 13 1 0 -0.056552 1.041576 1.499705 14 6 0 -0.409722 -1.416695 0.500760 15 1 0 -0.088907 -1.054778 1.489092 16 1 0 -0.314924 -2.501532 0.354870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808000 3.8500379 2.4407705 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1691476583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000280 -0.002795 0.013377 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111874752170 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005210568 -0.001364070 0.002159413 2 1 -0.000130017 0.001386914 -0.000198269 3 6 0.005161849 -0.001122245 0.002211232 4 1 -0.000055284 0.001122293 -0.000249633 5 6 0.000306939 0.003613087 0.000739224 6 1 -0.000588735 -0.000819392 -0.000004534 7 1 -0.000978210 0.000228024 -0.000665166 8 6 0.000340683 0.003363435 -0.000863170 9 1 0.000384469 0.000312768 0.000257863 10 1 0.000477580 -0.001293153 -0.000769329 11 6 0.000858660 -0.002918161 -0.000299319 12 1 0.000518122 0.000273648 -0.000204824 13 1 -0.000008976 0.000094566 -0.000650205 14 6 -0.001024598 -0.002160478 -0.001363894 15 1 -0.000076495 -0.000738042 -0.000286528 16 1 0.000024582 0.000020805 0.000187137 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210568 RMS 0.001576657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004147115 RMS 0.000796516 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08996 0.00050 0.00915 0.01014 0.01194 Eigenvalues --- 0.01548 0.01705 0.02485 0.02804 0.03134 Eigenvalues --- 0.03297 0.03590 0.03650 0.04043 0.04639 Eigenvalues --- 0.04836 0.05531 0.05813 0.06322 0.06575 Eigenvalues --- 0.07660 0.07738 0.08441 0.09322 0.11225 Eigenvalues --- 0.11412 0.19009 0.20203 0.28618 0.36377 Eigenvalues --- 0.36477 0.39089 0.39204 0.39896 0.40567 Eigenvalues --- 0.40818 0.41178 0.41798 0.42137 0.58528 Eigenvalues --- 0.60231 0.94727 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 0.62703 0.54745 -0.18088 0.16999 -0.16318 D12 D17 D10 R8 A28 1 -0.15787 0.15576 0.14984 -0.11974 -0.11488 RFO step: Lambda0=6.851732626D-05 Lambda=-5.66794523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03154526 RMS(Int)= 0.00066220 Iteration 2 RMS(Cart)= 0.00077698 RMS(Int)= 0.00017132 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00017132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08136 0.00014 0.00000 0.00041 0.00041 2.08177 R2 2.65277 -0.00415 0.00000 -0.01233 -0.01231 2.64046 R3 2.60403 0.00227 0.00000 0.01049 0.01052 2.61455 R4 2.08172 0.00010 0.00000 0.00000 0.00000 2.08172 R5 2.60224 0.00216 0.00000 0.00925 0.00924 2.61149 R6 2.07583 0.00057 0.00000 0.00346 0.00346 2.07929 R7 2.07853 0.00023 0.00000 -0.00022 -0.00022 2.07830 R8 2.60669 0.00138 0.00000 0.00864 0.00862 2.61531 R9 4.02243 0.00255 0.00000 -0.02766 -0.02769 3.99474 R10 2.07805 0.00054 0.00000 -0.00023 -0.00023 2.07782 R11 2.07563 0.00124 0.00000 0.00382 0.00382 2.07945 R12 3.99884 0.00243 0.00000 0.01285 0.01287 4.01171 R13 2.07520 0.00057 0.00000 0.00121 0.00121 2.07641 R14 2.08006 0.00041 0.00000 0.00028 0.00028 2.08034 R15 2.07931 0.00062 0.00000 0.00086 0.00086 2.08017 R16 2.07624 -0.00002 0.00000 0.00040 0.00040 2.07664 A1 2.06413 -0.00008 0.00000 0.00188 0.00164 2.06577 A2 2.09230 -0.00006 0.00000 -0.00595 -0.00614 2.08617 A3 2.11735 0.00009 0.00000 0.00022 0.00023 2.11758 A4 2.06211 0.00007 0.00000 0.00326 0.00301 2.06512 A5 2.11873 0.00004 0.00000 -0.00549 -0.00555 2.11318 A6 2.09297 -0.00016 0.00000 -0.00203 -0.00224 2.09074 A7 2.02039 -0.00048 0.00000 -0.00642 -0.00621 2.01418 A8 2.10034 0.00009 0.00000 -0.00727 -0.00735 2.09299 A9 1.59109 -0.00043 0.00000 -0.02569 -0.02545 1.56563 A10 2.08455 0.00056 0.00000 0.00939 0.00923 2.09378 A11 1.55691 0.00050 0.00000 0.03023 0.03024 1.58715 A12 1.92075 -0.00055 0.00000 0.00529 0.00452 1.92527 A13 2.09044 0.00011 0.00000 0.00633 0.00650 2.09695 A14 2.10087 0.00006 0.00000 -0.01390 -0.01404 2.08683 A15 1.92179 -0.00067 0.00000 -0.00866 -0.00933 1.91247 A16 2.00731 0.00005 0.00000 0.00920 0.00922 2.01653 A17 1.57779 0.00042 0.00000 0.01527 0.01553 1.59332 A18 1.58295 -0.00022 0.00000 -0.00785 -0.00782 1.57513 A19 1.73941 0.00003 0.00000 0.00086 0.00068 1.74009 A20 2.09560 0.00018 0.00000 -0.00424 -0.00431 2.09129 A21 2.11289 0.00011 0.00000 0.00465 0.00471 2.11760 A22 1.78088 -0.00075 0.00000 -0.00784 -0.00762 1.77326 A23 1.54086 0.00034 0.00000 0.00741 0.00729 1.54815 A24 2.00341 -0.00014 0.00000 -0.00025 -0.00023 2.00318 A25 1.74191 -0.00008 0.00000 -0.01040 -0.01083 1.73107 A26 2.11613 0.00003 0.00000 0.00376 0.00383 2.11996 A27 2.10070 -0.00008 0.00000 -0.01129 -0.01142 2.08928 A28 1.51937 0.00088 0.00000 0.03589 0.03584 1.55521 A29 1.77824 -0.00048 0.00000 -0.00275 -0.00259 1.77565 A30 2.00301 -0.00006 0.00000 0.00018 0.00004 2.00305 D1 0.00632 0.00000 0.00000 -0.01128 -0.01130 -0.00498 D2 3.00105 -0.00034 0.00000 -0.04451 -0.04475 2.95629 D3 -2.98812 0.00038 0.00000 0.01915 0.01934 -2.96878 D4 0.00661 0.00004 0.00000 -0.01409 -0.01412 -0.00751 D5 -1.95671 0.00115 0.00000 0.03554 0.03532 -1.92139 D6 -0.03581 0.00032 0.00000 0.02489 0.02483 -0.01098 D7 2.68855 0.00071 0.00000 0.02524 0.02523 2.71377 D8 1.03539 0.00077 0.00000 0.00529 0.00499 1.04037 D9 2.95629 -0.00006 0.00000 -0.00536 -0.00551 2.95078 D10 -0.60254 0.00032 0.00000 -0.00501 -0.00511 -0.60765 D11 -1.02963 -0.00080 0.00000 -0.01230 -0.01195 -1.04158 D12 0.58500 0.00021 0.00000 0.02465 0.02472 0.60972 D13 -2.95102 -0.00012 0.00000 0.00272 0.00288 -2.94814 D14 1.96254 -0.00112 0.00000 -0.04568 -0.04547 1.91707 D15 -2.70602 -0.00012 0.00000 -0.00874 -0.00879 -2.71481 D16 0.04115 -0.00045 0.00000 -0.03067 -0.03063 0.01052 D17 2.70829 0.00055 0.00000 -0.04778 -0.04765 2.66063 D18 0.01817 -0.00003 0.00000 -0.05427 -0.05422 -0.03606 D19 -1.78428 0.00068 0.00000 -0.03119 -0.03112 -1.81539 D20 -0.00221 0.00021 0.00000 -0.03496 -0.03494 -0.03714 D21 -2.69233 -0.00037 0.00000 -0.04145 -0.04151 -2.73383 D22 1.78842 0.00034 0.00000 -0.01837 -0.01840 1.77001 D23 -1.76313 -0.00033 0.00000 -0.08051 -0.08049 -1.84362 D24 1.82994 -0.00091 0.00000 -0.08700 -0.08706 1.74288 D25 0.02749 -0.00020 0.00000 -0.06393 -0.06395 -0.03646 D26 3.01993 0.00019 0.00000 0.04421 0.04437 3.06431 D27 0.90440 0.00000 0.00000 0.03472 0.03487 0.93927 D28 -1.09741 -0.00010 0.00000 0.02719 0.02728 -1.07013 D29 -1.24303 -0.00029 0.00000 0.03841 0.03831 -1.20472 D30 2.92462 -0.00047 0.00000 0.02892 0.02880 2.95343 D31 0.92281 -0.00057 0.00000 0.02138 0.02121 0.94403 D32 0.87245 0.00042 0.00000 0.06232 0.06252 0.93497 D33 -1.24309 0.00024 0.00000 0.05283 0.05302 -1.19007 D34 3.03829 0.00014 0.00000 0.04529 0.04543 3.08372 D35 -0.91920 -0.00007 0.00000 0.04784 0.04772 -0.87148 D36 -3.07953 -0.00002 0.00000 0.05482 0.05474 -3.02480 D37 1.19667 0.00010 0.00000 0.05396 0.05391 1.25058 D38 1.21183 0.00007 0.00000 0.05935 0.05930 1.27113 D39 -0.94850 0.00012 0.00000 0.06633 0.06632 -0.88218 D40 -2.95547 0.00024 0.00000 0.06547 0.06548 -2.88999 D41 -3.06390 0.00012 0.00000 0.06871 0.06861 -2.99529 D42 1.05895 0.00018 0.00000 0.07569 0.07563 1.13458 D43 -0.94803 0.00030 0.00000 0.07483 0.07480 -0.87323 Item Value Threshold Converged? Maximum Force 0.004147 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.099581 0.001800 NO RMS Displacement 0.031585 0.001200 NO Predicted change in Energy=-2.761841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785971 0.978926 1.199317 2 1 0 -1.256777 1.310785 2.106733 3 6 0 -3.182349 0.935350 1.223838 4 1 0 -3.698237 1.230129 2.151464 5 6 0 -3.253523 2.423030 -1.032846 6 1 0 -3.832126 2.074717 -1.901516 7 1 0 -3.788180 3.099818 -0.350467 8 6 0 -1.870996 2.449525 -1.089965 9 1 0 -1.306846 3.169956 -0.480296 10 1 0 -1.357903 2.088859 -1.994139 11 6 0 -1.081917 0.820267 0.018904 12 1 0 -0.004790 1.035683 -0.008080 13 1 0 -1.436730 0.142273 -0.772514 14 6 0 -3.910396 0.740521 0.065500 15 1 0 -3.541395 0.090491 -0.742590 16 1 0 -4.998961 0.890673 0.074736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101626 0.000000 3 C 1.397273 2.151345 0.000000 4 H 2.150918 2.443202 1.101601 0.000000 5 C 3.036724 3.883431 2.703863 3.429375 0.000000 6 H 3.873328 4.825150 3.389425 4.142209 1.100313 7 H 3.302855 3.955562 2.744156 3.124658 1.099792 8 C 2.722260 3.448604 3.060402 3.915686 1.383960 9 H 2.802012 3.186180 3.378616 4.050659 2.157026 10 H 3.407837 4.175258 3.874863 4.837417 2.151542 11 C 1.383561 2.151793 2.424237 3.400137 2.896705 12 H 2.152588 2.472971 3.409482 4.282872 3.678198 13 H 2.170270 3.112533 2.767955 3.853244 2.927517 14 C 2.419826 3.396104 1.381939 2.153131 2.113925 15 H 2.764387 3.850615 2.170147 3.114309 2.368092 16 H 3.405257 4.278954 2.150002 2.473846 2.573210 6 7 8 9 10 6 H 0.000000 7 H 1.859708 0.000000 8 C 2.155255 2.155304 0.000000 9 H 3.097813 2.485718 1.099536 0.000000 10 H 2.475996 3.103216 1.100398 1.860940 0.000000 11 C 3.581244 3.557619 2.122903 2.412639 2.395378 12 H 4.394677 4.323416 2.579176 2.544300 2.623838 13 H 3.278247 3.801909 2.369129 3.044523 2.299516 14 C 2.378099 2.398801 2.900853 3.602571 3.546174 15 H 2.316202 3.044785 2.911348 3.813805 3.213641 16 H 2.582448 2.554821 3.683845 4.374346 4.355823 11 12 13 14 15 11 C 0.000000 12 H 1.098787 0.000000 13 H 1.100868 1.852834 0.000000 14 C 2.829987 3.917434 2.679401 0.000000 15 H 2.676095 3.733694 2.105515 1.100777 0.000000 16 H 3.918074 4.996962 3.737301 1.098910 1.852784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228699 0.741549 -0.289594 2 1 0 -1.794854 1.282539 -1.064435 3 6 0 -1.283104 -0.654638 -0.281019 4 1 0 -1.894005 -1.158586 -1.046762 5 6 0 1.419199 -0.744955 -0.264330 6 1 0 1.943653 -1.334980 0.502160 7 1 0 1.224359 -1.268772 -1.211533 8 6 0 1.491112 0.636934 -0.240728 9 1 0 1.388684 1.211206 -1.172770 10 1 0 2.045877 1.138062 0.566726 11 6 0 -0.330684 1.431369 0.505363 12 1 0 -0.180963 2.509064 0.352101 13 1 0 -0.052115 1.064531 1.505234 14 6 0 -0.433596 -1.396721 0.517357 15 1 0 -0.120546 -1.039865 1.510515 16 1 0 -0.365459 -2.484431 0.376472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752919 3.8558225 2.4520858 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1749781843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000572 0.001969 0.011731 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111723834874 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000655591 -0.000149330 -0.001378948 2 1 0.000110686 -0.000060440 0.000168325 3 6 0.001663497 0.000098075 -0.000144159 4 1 -0.000262229 -0.000028973 -0.000003369 5 6 0.000031885 0.000069902 0.000284607 6 1 -0.000043121 0.000106497 -0.000031914 7 1 0.000048372 0.000471527 -0.000536033 8 6 -0.000888803 -0.001412820 0.000322424 9 1 0.000022621 -0.000790848 0.000304849 10 1 0.000446090 0.000658214 0.000054328 11 6 -0.001162827 0.000970033 0.000983031 12 1 0.000042991 0.000010080 -0.000155145 13 1 -0.000125116 0.000073278 0.000308616 14 6 -0.000512028 0.000124650 -0.000142789 15 1 0.000193520 -0.000039257 0.000258625 16 1 -0.000221130 -0.000100588 -0.000292447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663497 RMS 0.000541459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001858026 RMS 0.000341322 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09023 0.00080 0.00907 0.01058 0.01240 Eigenvalues --- 0.01620 0.01696 0.02486 0.02801 0.03154 Eigenvalues --- 0.03315 0.03615 0.03671 0.04087 0.04655 Eigenvalues --- 0.04831 0.05525 0.05812 0.06327 0.06591 Eigenvalues --- 0.07657 0.07728 0.08458 0.09368 0.11176 Eigenvalues --- 0.11339 0.19064 0.20216 0.28613 0.36377 Eigenvalues --- 0.36477 0.39090 0.39207 0.39897 0.40571 Eigenvalues --- 0.40817 0.41186 0.41798 0.42137 0.58578 Eigenvalues --- 0.60262 0.94767 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 0.62681 0.54734 -0.17924 0.16904 -0.16086 D12 D17 D10 R8 A28 1 -0.15789 0.15786 0.15043 -0.11946 -0.11640 RFO step: Lambda0=2.392407272D-06 Lambda=-1.34904059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01131728 RMS(Int)= 0.00009634 Iteration 2 RMS(Cart)= 0.00010843 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08177 0.00017 0.00000 0.00034 0.00034 2.08212 R2 2.64046 -0.00047 0.00000 0.00092 0.00089 2.64135 R3 2.61455 -0.00186 0.00000 -0.00297 -0.00299 2.61156 R4 2.08172 0.00011 0.00000 0.00026 0.00026 2.08199 R5 2.61149 0.00055 0.00000 -0.00001 -0.00003 2.61146 R6 2.07929 0.00001 0.00000 -0.00001 -0.00001 2.07929 R7 2.07830 -0.00007 0.00000 -0.00016 -0.00016 2.07814 R8 2.61531 -0.00046 0.00000 -0.00061 -0.00057 2.61474 R9 3.99474 -0.00003 0.00000 0.01025 0.01026 4.00500 R10 2.07782 -0.00034 0.00000 -0.00005 -0.00005 2.07777 R11 2.07945 -0.00005 0.00000 -0.00037 -0.00037 2.07908 R12 4.01171 -0.00099 0.00000 -0.01204 -0.01203 3.99968 R13 2.07641 0.00005 0.00000 0.00022 0.00022 2.07663 R14 2.08034 -0.00023 0.00000 -0.00030 -0.00030 2.08004 R15 2.08017 -0.00010 0.00000 0.00002 0.00002 2.08018 R16 2.07664 0.00020 0.00000 -0.00006 -0.00006 2.07658 A1 2.06577 0.00009 0.00000 -0.00020 -0.00022 2.06555 A2 2.08617 0.00010 0.00000 0.00151 0.00150 2.08767 A3 2.11758 -0.00019 0.00000 -0.00151 -0.00148 2.11610 A4 2.06512 0.00011 0.00000 0.00098 0.00096 2.06609 A5 2.11318 0.00031 0.00000 0.00132 0.00135 2.11453 A6 2.09074 -0.00041 0.00000 -0.00197 -0.00199 2.08875 A7 2.01418 -0.00009 0.00000 0.00283 0.00277 2.01695 A8 2.09299 0.00007 0.00000 -0.00189 -0.00189 2.09110 A9 1.56563 0.00040 0.00000 0.00888 0.00887 1.57450 A10 2.09378 -0.00004 0.00000 -0.00280 -0.00275 2.09103 A11 1.58715 0.00068 0.00000 0.00846 0.00844 1.59558 A12 1.92527 -0.00091 0.00000 -0.01144 -0.01145 1.91382 A13 2.09695 0.00014 0.00000 -0.00057 -0.00049 2.09646 A14 2.08683 0.00006 0.00000 0.00718 0.00711 2.09394 A15 1.91247 0.00088 0.00000 0.01185 0.01182 1.92428 A16 2.01653 -0.00020 0.00000 -0.00590 -0.00593 2.01060 A17 1.59332 -0.00085 0.00000 -0.01497 -0.01496 1.57835 A18 1.57513 -0.00013 0.00000 -0.00036 -0.00045 1.57468 A19 1.74009 0.00007 0.00000 -0.00423 -0.00425 1.73584 A20 2.09129 -0.00007 0.00000 -0.00040 -0.00043 2.09086 A21 2.11760 0.00002 0.00000 -0.00003 0.00001 2.11761 A22 1.77326 0.00001 0.00000 -0.00100 -0.00096 1.77230 A23 1.54815 -0.00007 0.00000 0.00539 0.00536 1.55351 A24 2.00318 0.00005 0.00000 0.00053 0.00053 2.00371 A25 1.73107 -0.00018 0.00000 0.00069 0.00066 1.73173 A26 2.11996 -0.00033 0.00000 -0.00343 -0.00340 2.11656 A27 2.08928 0.00036 0.00000 0.00523 0.00520 2.09447 A28 1.55521 0.00023 0.00000 -0.00512 -0.00515 1.55006 A29 1.77565 -0.00008 0.00000 0.00159 0.00163 1.77728 A30 2.00305 -0.00003 0.00000 -0.00099 -0.00099 2.00206 D1 -0.00498 -0.00008 0.00000 0.00260 0.00260 -0.00238 D2 2.95629 -0.00006 0.00000 0.00447 0.00444 2.96073 D3 -2.96878 -0.00010 0.00000 0.00365 0.00368 -2.96510 D4 -0.00751 -0.00008 0.00000 0.00552 0.00552 -0.00199 D5 -1.92139 -0.00013 0.00000 0.00050 0.00046 -1.92093 D6 -0.01098 -0.00010 0.00000 -0.00370 -0.00370 -0.01469 D7 2.71377 -0.00010 0.00000 -0.00328 -0.00327 2.71050 D8 1.04037 -0.00011 0.00000 -0.00074 -0.00081 1.03956 D9 2.95078 -0.00008 0.00000 -0.00494 -0.00497 2.94580 D10 -0.60765 -0.00007 0.00000 -0.00451 -0.00454 -0.61220 D11 -1.04158 -0.00016 0.00000 -0.00400 -0.00394 -1.04552 D12 0.60972 -0.00007 0.00000 -0.01039 -0.01036 0.59936 D13 -2.94814 -0.00008 0.00000 -0.00832 -0.00828 -2.95642 D14 1.91707 -0.00008 0.00000 -0.00180 -0.00177 1.91530 D15 -2.71481 0.00000 0.00000 -0.00819 -0.00819 -2.72300 D16 0.01052 0.00000 0.00000 -0.00612 -0.00611 0.00440 D17 2.66063 0.00018 0.00000 0.02491 0.02490 2.68554 D18 -0.03606 0.00022 0.00000 0.02460 0.02461 -0.01145 D19 -1.81539 -0.00022 0.00000 0.01382 0.01381 -1.80159 D20 -0.03714 0.00034 0.00000 0.02896 0.02896 -0.00818 D21 -2.73383 0.00038 0.00000 0.02864 0.02867 -2.70516 D22 1.77001 -0.00006 0.00000 0.01786 0.01786 1.78788 D23 -1.84362 0.00012 0.00000 0.02751 0.02749 -1.81612 D24 1.74288 0.00015 0.00000 0.02719 0.02720 1.77008 D25 -0.03646 -0.00029 0.00000 0.01641 0.01640 -0.02006 D26 3.06431 -0.00017 0.00000 -0.01406 -0.01407 3.05024 D27 0.93927 0.00014 0.00000 -0.00971 -0.00974 0.92953 D28 -1.07013 0.00013 0.00000 -0.00769 -0.00771 -1.07785 D29 -1.20472 -0.00025 0.00000 -0.01108 -0.01102 -1.21574 D30 2.95343 0.00006 0.00000 -0.00673 -0.00670 2.94673 D31 0.94403 0.00005 0.00000 -0.00470 -0.00467 0.93936 D32 0.93497 -0.00022 0.00000 -0.01328 -0.01322 0.92175 D33 -1.19007 0.00009 0.00000 -0.00893 -0.00890 -1.19896 D34 3.08372 0.00008 0.00000 -0.00690 -0.00687 3.07685 D35 -0.87148 -0.00012 0.00000 -0.01522 -0.01525 -0.88673 D36 -3.02480 -0.00008 0.00000 -0.01294 -0.01295 -3.03775 D37 1.25058 -0.00011 0.00000 -0.01458 -0.01459 1.23599 D38 1.27113 -0.00012 0.00000 -0.01937 -0.01941 1.25172 D39 -0.88218 -0.00007 0.00000 -0.01708 -0.01711 -0.89930 D40 -2.88999 -0.00010 0.00000 -0.01872 -0.01875 -2.90874 D41 -2.99529 -0.00033 0.00000 -0.02551 -0.02553 -3.02082 D42 1.13458 -0.00029 0.00000 -0.02323 -0.02323 1.11135 D43 -0.87323 -0.00032 0.00000 -0.02487 -0.02487 -0.89809 Item Value Threshold Converged? Maximum Force 0.001858 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.053915 0.001800 NO RMS Displacement 0.011325 0.001200 NO Predicted change in Energy=-6.695442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781220 0.978776 1.196240 2 1 0 -1.248507 1.310027 2.102039 3 6 0 -3.178122 0.939615 1.224813 4 1 0 -3.691506 1.239250 2.152437 5 6 0 -3.258917 2.423372 -1.040563 6 1 0 -3.826430 2.071203 -1.914972 7 1 0 -3.797233 3.109121 -0.370252 8 6 0 -1.876055 2.446093 -1.081633 9 1 0 -1.316927 3.152892 -0.451766 10 1 0 -1.347194 2.102370 -1.983080 11 6 0 -1.083653 0.817864 0.014133 12 1 0 -0.006753 1.034259 -0.018259 13 1 0 -1.441933 0.137941 -0.773840 14 6 0 -3.911503 0.740750 0.070550 15 1 0 -3.540383 0.091929 -0.737553 16 1 0 -5.000760 0.885541 0.079785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101809 0.000000 3 C 1.397742 2.151777 0.000000 4 H 2.152057 2.444543 1.101739 0.000000 5 C 3.045281 3.893229 2.709242 3.432860 0.000000 6 H 3.880195 4.833368 3.399859 4.153813 1.100311 7 H 3.325143 3.980574 2.763022 3.141904 1.099706 8 C 2.711221 3.438056 3.047055 3.900197 1.383659 9 H 2.767358 3.150039 3.342687 4.010302 2.156434 10 H 3.399841 4.162421 3.872322 4.831488 2.155473 11 C 1.381980 2.151453 2.422265 3.398647 2.902036 12 H 2.151005 2.472582 3.407604 4.281512 3.681211 13 H 2.168717 3.111572 2.766161 3.851825 2.931854 14 C 2.421144 3.397436 1.381926 2.152012 2.119354 15 H 2.760563 3.847044 2.168107 3.113074 2.367840 16 H 3.408900 4.283586 2.153143 2.476922 2.579559 6 7 8 9 10 6 H 0.000000 7 H 1.861259 0.000000 8 C 2.153825 2.153276 0.000000 9 H 3.099779 2.482031 1.099509 0.000000 10 H 2.480367 3.101202 1.100203 1.857266 0.000000 11 C 3.579822 3.572272 2.116538 2.392453 2.389199 12 H 4.388930 4.335515 2.572611 2.528456 2.607329 13 H 3.274982 3.812904 2.368705 3.034681 2.308727 14 C 2.391577 2.411752 2.894611 3.580931 3.556275 15 H 2.320703 3.050301 2.903527 3.794064 3.225413 16 H 2.600750 2.568136 3.680761 4.358217 4.368596 11 12 13 14 15 11 C 0.000000 12 H 1.098904 0.000000 13 H 1.100710 1.853114 0.000000 14 C 2.829464 3.916773 2.678647 0.000000 15 H 2.669744 3.727185 2.099267 1.100786 0.000000 16 H 3.918242 4.997183 3.735349 1.098877 1.852178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257685 0.692228 -0.288399 2 1 0 -1.846257 1.210519 -1.062311 3 6 0 -1.252134 -0.705495 -0.283818 4 1 0 -1.838175 -1.233992 -1.052632 5 6 0 1.456945 -0.687525 -0.260114 6 1 0 2.009092 -1.241968 0.513456 7 1 0 1.299902 -1.223742 -1.207301 8 6 0 1.453173 0.696037 -0.244206 9 1 0 1.301337 1.258102 -1.176917 10 1 0 1.992432 1.238118 0.546865 11 6 0 -0.389886 1.415099 0.508002 12 1 0 -0.282245 2.498017 0.355391 13 1 0 -0.099060 1.058519 1.507919 14 6 0 -0.376265 -1.414321 0.516269 15 1 0 -0.078096 -1.040643 1.507829 16 1 0 -0.263823 -2.499064 0.381296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746312 3.8611488 2.4546486 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2020111018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.000278 0.000023 -0.021272 Ang= 2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111671872511 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000924590 0.000117926 0.000264918 2 1 0.000040497 -0.000020172 0.000051110 3 6 0.000834367 0.000012048 -0.000026585 4 1 -0.000059742 -0.000110067 0.000044975 5 6 0.000759924 -0.000375479 0.000139429 6 1 -0.000280965 0.000056489 0.000325420 7 1 -0.000317182 -0.000356332 -0.000173347 8 6 0.000202523 -0.000235150 0.000149291 9 1 -0.000188172 0.000338649 0.000024506 10 1 -0.000094071 0.000145121 -0.000200459 11 6 -0.000049780 0.000075766 -0.000097132 12 1 0.000154828 -0.000187453 -0.000190212 13 1 -0.000097522 0.000018862 0.000065714 14 6 -0.000017421 0.000473207 -0.000434804 15 1 -0.000000671 -0.000129400 0.000094617 16 1 0.000037976 0.000175985 -0.000037439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924590 RMS 0.000280669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000720754 RMS 0.000163592 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08987 -0.00438 0.00885 0.01123 0.01241 Eigenvalues --- 0.01635 0.01891 0.02511 0.02803 0.03158 Eigenvalues --- 0.03408 0.03660 0.03888 0.04315 0.04724 Eigenvalues --- 0.05023 0.05522 0.05823 0.06331 0.06620 Eigenvalues --- 0.07654 0.07721 0.08469 0.09428 0.11174 Eigenvalues --- 0.11340 0.19075 0.20218 0.28620 0.36378 Eigenvalues --- 0.36478 0.39092 0.39207 0.39913 0.40571 Eigenvalues --- 0.40818 0.41190 0.41799 0.42137 0.58592 Eigenvalues --- 0.60305 0.94824 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D15 D7 1 0.62229 0.55388 -0.17454 -0.17212 0.16920 D10 D12 D17 R8 A28 1 0.15401 -0.15258 0.14617 -0.12057 -0.11498 RFO step: Lambda0=2.390379170D-06 Lambda=-4.40942423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08266042 RMS(Int)= 0.00385073 Iteration 2 RMS(Cart)= 0.00514915 RMS(Int)= 0.00115198 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00115197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08212 0.00006 0.00000 -0.00032 -0.00032 2.08180 R2 2.64135 -0.00072 0.00000 -0.00186 -0.00053 2.64083 R3 2.61156 0.00033 0.00000 0.00135 0.00213 2.61370 R4 2.08199 0.00004 0.00000 -0.00003 -0.00003 2.08196 R5 2.61146 0.00006 0.00000 0.00479 0.00538 2.61684 R6 2.07929 -0.00013 0.00000 -0.00078 -0.00078 2.07851 R7 2.07814 -0.00017 0.00000 0.00053 0.00053 2.07867 R8 2.61474 -0.00023 0.00000 -0.00240 -0.00368 2.61106 R9 4.00500 -0.00065 0.00000 -0.13476 -0.13491 3.87009 R10 2.07777 0.00014 0.00000 0.00237 0.00237 2.08014 R11 2.07908 0.00007 0.00000 0.00051 0.00051 2.07959 R12 3.99968 0.00009 0.00000 0.14019 0.13942 4.13910 R13 2.07663 0.00012 0.00000 -0.00089 -0.00089 2.07574 R14 2.08004 -0.00003 0.00000 -0.00154 -0.00154 2.07850 R15 2.08018 0.00001 0.00000 0.00454 0.00454 2.08473 R16 2.07658 -0.00001 0.00000 0.00299 0.00299 2.07957 A1 2.06555 0.00005 0.00000 0.00479 0.00589 2.07145 A2 2.08767 0.00001 0.00000 0.00229 0.00344 2.09111 A3 2.11610 -0.00006 0.00000 -0.00804 -0.01030 2.10580 A4 2.06609 0.00003 0.00000 0.00034 0.00166 2.06775 A5 2.11453 0.00000 0.00000 0.00072 -0.00177 2.11276 A6 2.08875 -0.00002 0.00000 0.00017 0.00133 2.09007 A7 2.01695 -0.00027 0.00000 -0.02767 -0.02906 1.98790 A8 2.09110 0.00014 0.00000 0.02317 0.02494 2.11604 A9 1.57450 -0.00026 0.00000 -0.04429 -0.04335 1.53115 A10 2.09103 0.00020 0.00000 0.01258 0.01222 2.10325 A11 1.59558 -0.00032 0.00000 -0.03614 -0.03438 1.56120 A12 1.91382 0.00034 0.00000 0.05223 0.04773 1.96155 A13 2.09646 -0.00007 0.00000 -0.01693 -0.01689 2.07957 A14 2.09394 -0.00010 0.00000 -0.00968 -0.00816 2.08578 A15 1.92428 -0.00040 0.00000 -0.05423 -0.05878 1.86550 A16 2.01060 0.00010 0.00000 0.02246 0.02119 2.03179 A17 1.57835 0.00034 0.00000 0.04340 0.04447 1.62283 A18 1.57468 0.00028 0.00000 0.02943 0.03098 1.60566 A19 1.73584 0.00008 0.00000 -0.03714 -0.03883 1.69701 A20 2.09086 0.00008 0.00000 0.01281 0.01417 2.10503 A21 2.11761 -0.00006 0.00000 -0.00404 -0.00550 2.11211 A22 1.77230 0.00000 0.00000 0.02359 0.02423 1.79653 A23 1.55351 -0.00004 0.00000 -0.01010 -0.00960 1.54391 A24 2.00371 -0.00004 0.00000 0.00091 0.00080 2.00452 A25 1.73173 0.00005 0.00000 0.03286 0.03126 1.76299 A26 2.11656 -0.00005 0.00000 0.00725 0.00557 2.12213 A27 2.09447 0.00001 0.00000 -0.00762 -0.00632 2.08815 A28 1.55006 0.00006 0.00000 0.01444 0.01519 1.56526 A29 1.77728 -0.00010 0.00000 -0.01233 -0.01218 1.76509 A30 2.00206 0.00003 0.00000 -0.01382 -0.01399 1.98808 D1 -0.00238 0.00005 0.00000 0.01063 0.01038 0.00801 D2 2.96073 0.00007 0.00000 0.01851 0.01846 2.97919 D3 -2.96510 0.00002 0.00000 0.01655 0.01603 -2.94906 D4 -0.00199 0.00004 0.00000 0.02442 0.02411 0.02212 D5 -1.92093 -0.00001 0.00000 0.00161 0.00158 -1.91935 D6 -0.01469 0.00007 0.00000 0.01034 0.01008 -0.00460 D7 2.71050 -0.00001 0.00000 0.03769 0.03786 2.74836 D8 1.03956 0.00002 0.00000 -0.00415 -0.00391 1.03566 D9 2.94580 0.00010 0.00000 0.00458 0.00460 2.95040 D10 -0.61220 0.00002 0.00000 0.03193 0.03237 -0.57982 D11 -1.04552 0.00001 0.00000 -0.01837 -0.01910 -1.06462 D12 0.59936 0.00010 0.00000 0.02071 0.02010 0.61946 D13 -2.95642 0.00010 0.00000 -0.02255 -0.02278 -2.97920 D14 1.91530 0.00004 0.00000 -0.01038 -0.01089 1.90441 D15 -2.72300 0.00013 0.00000 0.02870 0.02830 -2.69470 D16 0.00440 0.00013 0.00000 -0.01455 -0.01457 -0.01017 D17 2.68554 -0.00005 0.00000 0.15008 0.15068 2.83622 D18 -0.01145 0.00011 0.00000 0.15512 0.15503 0.14358 D19 -1.80159 0.00007 0.00000 0.15943 0.15907 -1.64251 D20 -0.00818 -0.00015 0.00000 0.13672 0.13668 0.12850 D21 -2.70516 0.00000 0.00000 0.14176 0.14102 -2.56414 D22 1.78788 -0.00004 0.00000 0.14606 0.14507 1.93295 D23 -1.81612 -0.00008 0.00000 0.14055 0.14105 -1.67507 D24 1.77008 0.00008 0.00000 0.14559 0.14539 1.91547 D25 -0.02006 0.00004 0.00000 0.14990 0.14944 0.12938 D26 3.05024 0.00012 0.00000 -0.09880 -0.10025 2.94999 D27 0.92953 0.00016 0.00000 -0.11120 -0.11198 0.81755 D28 -1.07785 0.00012 0.00000 -0.09932 -0.10001 -1.17786 D29 -1.21574 -0.00016 0.00000 -0.12835 -0.12877 -1.34451 D30 2.94673 -0.00012 0.00000 -0.14075 -0.14050 2.80623 D31 0.93936 -0.00016 0.00000 -0.12887 -0.12853 0.81082 D32 0.92175 0.00000 0.00000 -0.11708 -0.11896 0.80280 D33 -1.19896 0.00004 0.00000 -0.12948 -0.13069 -1.32965 D34 3.07685 0.00000 0.00000 -0.11760 -0.11871 2.95813 D35 -0.88673 -0.00003 0.00000 -0.13299 -0.13118 -1.01791 D36 -3.03775 -0.00014 0.00000 -0.14148 -0.14024 3.10519 D37 1.23599 -0.00009 0.00000 -0.14203 -0.14074 1.09525 D38 1.25172 -0.00005 0.00000 -0.14555 -0.14548 1.10624 D39 -0.89930 -0.00017 0.00000 -0.15404 -0.15454 -1.05383 D40 -2.90874 -0.00012 0.00000 -0.15459 -0.15504 -3.06378 D41 -3.02082 0.00006 0.00000 -0.12245 -0.12133 3.14104 D42 1.11135 -0.00006 0.00000 -0.13094 -0.13039 0.98096 D43 -0.89809 -0.00001 0.00000 -0.13148 -0.13088 -1.02898 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.323737 0.001800 NO RMS Displacement 0.082881 0.001200 NO Predicted change in Energy=-1.523353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756916 0.951807 1.196334 2 1 0 -1.202875 1.257332 2.098170 3 6 0 -3.153791 0.979924 1.225586 4 1 0 -3.653184 1.314634 2.148826 5 6 0 -3.254949 2.369480 -1.066590 6 1 0 -3.770901 1.906311 -1.920431 7 1 0 -3.891127 3.042776 -0.473364 8 6 0 -1.880187 2.506745 -1.048683 9 1 0 -1.421240 3.215375 -0.342359 10 1 0 -1.300372 2.273685 -1.954519 11 6 0 -1.080223 0.761228 0.005220 12 1 0 0.005762 0.915877 -0.052013 13 1 0 -1.499243 0.126542 -0.789362 14 6 0 -3.896314 0.792523 0.071837 15 1 0 -3.569342 0.096470 -0.719128 16 1 0 -4.982193 0.970294 0.088554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101642 0.000000 3 C 1.397464 2.155095 0.000000 4 H 2.152839 2.451503 1.101724 0.000000 5 C 3.061817 3.932377 2.682381 3.407373 0.000000 6 H 3.831637 4.813013 3.337131 4.113733 1.099899 7 H 3.422703 4.126414 2.772265 3.149440 1.099986 8 C 2.733703 3.452893 3.020853 3.845610 1.381714 9 H 2.757534 3.136526 3.233794 3.847128 2.145352 10 H 3.447270 4.179326 3.901545 4.826277 2.148945 11 C 1.383108 2.154438 2.415949 3.394324 2.909413 12 H 2.160254 2.490117 3.408686 4.288425 3.711409 13 H 2.165745 3.115183 2.743321 3.831968 2.861840 14 C 2.422166 3.402453 1.384773 2.155364 2.047964 15 H 2.772271 3.858101 2.176026 3.117069 2.320808 16 H 3.410268 4.290011 2.153134 2.475794 2.505085 6 7 8 9 10 6 H 0.000000 7 H 1.843912 0.000000 8 C 2.166856 2.159214 0.000000 9 H 3.118472 2.479374 1.100764 0.000000 10 H 2.497928 3.081775 1.100473 1.870949 0.000000 11 C 3.501300 3.651806 2.190316 2.501987 2.485270 12 H 4.328410 4.459482 2.661017 2.721824 2.677528 13 H 3.099568 3.784889 2.424403 3.121984 2.450992 14 C 2.285910 2.315363 2.873829 3.488231 3.610939 15 H 2.181577 2.973998 2.961634 3.805768 3.378563 16 H 2.525742 2.408600 3.643683 4.231602 4.407809 11 12 13 14 15 11 C 0.000000 12 H 1.098433 0.000000 13 H 1.099893 1.852505 0.000000 14 C 2.817053 3.905989 2.632707 0.000000 15 H 2.676248 3.727981 2.071509 1.103190 0.000000 16 H 3.908455 4.990232 3.689660 1.100461 1.847178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404706 0.382156 -0.276252 2 1 0 -2.112080 0.753974 -1.034531 3 6 0 -1.031768 -0.964209 -0.309819 4 1 0 -1.453090 -1.606398 -1.099678 5 6 0 1.571755 -0.330262 -0.187548 6 1 0 2.145822 -0.699833 0.674799 7 1 0 1.632957 -0.978195 -1.074343 8 6 0 1.255937 1.008581 -0.317519 9 1 0 0.946930 1.393537 -1.301392 10 1 0 1.695959 1.739243 0.377861 11 6 0 -0.740533 1.277662 0.542241 12 1 0 -0.908216 2.358481 0.440918 13 1 0 -0.332270 0.962307 1.513652 14 6 0 -0.008421 -1.442121 0.491403 15 1 0 0.160443 -1.049746 1.508533 16 1 0 0.369957 -2.464208 0.339146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3960583 3.8466753 2.4670413 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2662433040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992763 0.003284 0.001306 -0.120037 Ang= 13.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113982949800 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001242667 0.001479755 -0.004082057 2 1 -0.000125856 -0.000251213 -0.000054971 3 6 0.000662919 -0.001961779 0.001105654 4 1 -0.000107519 -0.000205867 -0.000235983 5 6 -0.005417617 0.000461501 0.000734694 6 1 0.002229040 0.004018587 -0.006049578 7 1 0.001083895 0.002909754 0.000772534 8 6 0.000497832 -0.003186185 0.000800401 9 1 0.001395204 -0.002144845 -0.001462264 10 1 0.001726478 -0.003041714 0.003885991 11 6 -0.001757107 0.004849498 -0.000021708 12 1 -0.000832583 0.000903394 0.000150280 13 1 0.000368732 0.001457823 -0.001012099 14 6 -0.001202377 -0.003490849 0.002534361 15 1 0.000430044 -0.001449337 0.002230279 16 1 -0.000193751 -0.000348523 0.000704465 ------------------------------------------------------------------- Cartesian Forces: Max 0.006049578 RMS 0.002191877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008288098 RMS 0.001974952 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08996 -0.00308 0.01113 0.01192 0.01436 Eigenvalues --- 0.01679 0.01899 0.02514 0.02804 0.03156 Eigenvalues --- 0.03432 0.03663 0.03899 0.04418 0.04768 Eigenvalues --- 0.05487 0.05657 0.05845 0.06341 0.06885 Eigenvalues --- 0.07607 0.07802 0.08563 0.09682 0.11164 Eigenvalues --- 0.11349 0.19121 0.20172 0.28609 0.36377 Eigenvalues --- 0.36478 0.39091 0.39209 0.39957 0.40568 Eigenvalues --- 0.40815 0.41189 0.41799 0.42136 0.58569 Eigenvalues --- 0.60321 0.94744 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D15 D7 1 0.62312 0.55273 -0.17542 -0.17232 0.16897 D10 D12 D17 R8 A28 1 0.15321 -0.15240 0.14689 -0.12024 -0.11485 RFO step: Lambda0=4.831655007D-09 Lambda=-6.23705402D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.663 Iteration 1 RMS(Cart)= 0.07076984 RMS(Int)= 0.00249557 Iteration 2 RMS(Cart)= 0.00301122 RMS(Int)= 0.00072692 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.00072691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08180 -0.00018 0.00000 -0.00066 -0.00066 2.08114 R2 2.64083 0.00010 0.00000 0.00641 0.00626 2.64708 R3 2.61370 -0.00300 0.00000 -0.00900 -0.00914 2.60455 R4 2.08196 -0.00021 0.00000 -0.00063 -0.00063 2.08133 R5 2.61684 -0.00008 0.00000 -0.00447 -0.00449 2.61236 R6 2.07851 0.00196 0.00000 0.00126 0.00126 2.07977 R7 2.07867 0.00157 0.00000 -0.00090 -0.00090 2.07777 R8 2.61106 0.00231 0.00000 0.03342 0.03355 2.64461 R9 3.87009 0.00801 0.00000 0.16077 0.16080 4.03089 R10 2.08014 -0.00174 0.00000 -0.00258 -0.00258 2.07757 R11 2.07959 -0.00164 0.00000 -0.00487 -0.00487 2.07473 R12 4.13910 -0.00829 0.00000 -0.20627 -0.20619 3.93291 R13 2.07574 -0.00070 0.00000 0.00015 0.00015 2.07589 R14 2.07850 -0.00025 0.00000 0.00128 0.00128 2.07978 R15 2.08473 -0.00056 0.00000 -0.00163 -0.00163 2.08310 R16 2.07957 0.00015 0.00000 -0.00137 -0.00137 2.07820 A1 2.07145 -0.00070 0.00000 0.00128 0.00064 2.07208 A2 2.09111 -0.00069 0.00000 0.00196 0.00147 2.09257 A3 2.10580 0.00144 0.00000 -0.00245 -0.00145 2.10435 A4 2.06775 0.00022 0.00000 -0.00481 -0.00562 2.06213 A5 2.11276 -0.00018 0.00000 0.00103 0.00234 2.11509 A6 2.09007 -0.00006 0.00000 0.00318 0.00257 2.09264 A7 1.98790 0.00174 0.00000 0.02875 0.02823 2.01613 A8 2.11604 -0.00223 0.00000 -0.03890 -0.03868 2.07736 A9 1.53115 0.00579 0.00000 0.09112 0.09202 1.62318 A10 2.10325 -0.00070 0.00000 -0.00027 -0.00032 2.10293 A11 1.56120 0.00344 0.00000 -0.01163 -0.01127 1.54994 A12 1.96155 -0.00533 0.00000 -0.04261 -0.04451 1.91704 A13 2.07957 0.00043 0.00000 -0.00744 -0.00729 2.07228 A14 2.08578 0.00132 0.00000 -0.00162 -0.00174 2.08404 A15 1.86550 0.00493 0.00000 0.02715 0.02467 1.89017 A16 2.03179 -0.00097 0.00000 0.01099 0.01120 2.04299 A17 1.62283 -0.00316 0.00000 0.02643 0.02726 1.65008 A18 1.60566 -0.00401 0.00000 -0.05784 -0.05668 1.54899 A19 1.69701 0.00013 0.00000 0.01693 0.01578 1.71278 A20 2.10503 -0.00025 0.00000 -0.00175 -0.00209 2.10295 A21 2.11211 0.00077 0.00000 0.00443 0.00498 2.11708 A22 1.79653 -0.00059 0.00000 -0.01146 -0.01021 1.78632 A23 1.54391 -0.00084 0.00000 -0.00338 -0.00381 1.54010 A24 2.00452 -0.00002 0.00000 -0.00370 -0.00377 2.00074 A25 1.76299 -0.00034 0.00000 -0.01152 -0.01220 1.75079 A26 2.12213 -0.00144 0.00000 -0.00126 -0.00065 2.12149 A27 2.08815 0.00021 0.00000 0.00409 0.00350 2.09165 A28 1.56526 0.00137 0.00000 -0.00369 -0.00432 1.56094 A29 1.76509 0.00068 0.00000 0.00170 0.00286 1.76796 A30 1.98808 0.00049 0.00000 0.00319 0.00317 1.99124 D1 0.00801 0.00048 0.00000 0.03583 0.03588 0.04389 D2 2.97919 0.00033 0.00000 0.03215 0.03144 3.01063 D3 -2.94906 0.00028 0.00000 0.03077 0.03167 -2.91739 D4 0.02212 0.00012 0.00000 0.02709 0.02723 0.04935 D5 -1.91935 0.00008 0.00000 0.03064 0.02984 -1.88950 D6 -0.00460 -0.00063 0.00000 0.02754 0.02736 0.02276 D7 2.74836 0.00086 0.00000 0.02365 0.02387 2.77223 D8 1.03566 0.00029 0.00000 0.03567 0.03401 1.06967 D9 2.95040 -0.00042 0.00000 0.03258 0.03153 2.98193 D10 -0.57982 0.00107 0.00000 0.02868 0.02804 -0.55179 D11 -1.06462 0.00034 0.00000 0.04039 0.04211 -1.02251 D12 0.61946 0.00139 0.00000 0.02823 0.02897 0.64842 D13 -2.97920 -0.00035 0.00000 0.04439 0.04542 -2.93378 D14 1.90441 0.00021 0.00000 0.03589 0.03680 1.94121 D15 -2.69470 0.00126 0.00000 0.02374 0.02366 -2.67104 D16 -0.01017 -0.00048 0.00000 0.03990 0.04011 0.02994 D17 2.83622 -0.00187 0.00000 -0.00047 0.00008 2.83630 D18 0.14358 -0.00355 0.00000 -0.00801 -0.00808 0.13550 D19 -1.64251 -0.00238 0.00000 0.04621 0.04651 -1.59601 D20 0.12850 0.00095 0.00000 0.02083 0.02100 0.14949 D21 -2.56414 -0.00074 0.00000 0.01329 0.01284 -2.55130 D22 1.93295 0.00043 0.00000 0.06752 0.06743 2.00037 D23 -1.67507 0.00065 0.00000 0.06596 0.06598 -1.60909 D24 1.91547 -0.00104 0.00000 0.05842 0.05782 1.97329 D25 0.12938 0.00014 0.00000 0.11264 0.11241 0.24178 D26 2.94999 -0.00139 0.00000 -0.11297 -0.11275 2.83724 D27 0.81755 -0.00019 0.00000 -0.10951 -0.10982 0.70773 D28 -1.17786 -0.00104 0.00000 -0.11212 -0.11237 -1.29023 D29 -1.34451 0.00002 0.00000 -0.08619 -0.08576 -1.43027 D30 2.80623 0.00122 0.00000 -0.08273 -0.08283 2.72340 D31 0.81082 0.00037 0.00000 -0.08535 -0.08538 0.72545 D32 0.80280 -0.00046 0.00000 -0.10307 -0.10135 0.70145 D33 -1.32965 0.00075 0.00000 -0.09960 -0.09842 -1.42806 D34 2.95813 -0.00011 0.00000 -0.10222 -0.10096 2.85717 D35 -1.01791 0.00002 0.00000 -0.09910 -0.10044 -1.11835 D36 3.10519 0.00042 0.00000 -0.09983 -0.10070 3.00450 D37 1.09525 0.00069 0.00000 -0.09431 -0.09518 1.00007 D38 1.10624 0.00047 0.00000 -0.09006 -0.09024 1.01600 D39 -1.05383 0.00087 0.00000 -0.09080 -0.09050 -1.14433 D40 -3.06378 0.00114 0.00000 -0.08528 -0.08499 3.13442 D41 3.14104 -0.00101 0.00000 -0.08169 -0.08226 3.05878 D42 0.98096 -0.00061 0.00000 -0.08243 -0.08252 0.89844 D43 -1.02898 -0.00034 0.00000 -0.07691 -0.07701 -1.10599 Item Value Threshold Converged? Maximum Force 0.008288 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.220321 0.001800 NO RMS Displacement 0.071242 0.001200 NO Predicted change in Energy=-3.727821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.750028 0.962816 1.171388 2 1 0 -1.169656 1.256293 2.060141 3 6 0 -3.148717 0.973854 1.246989 4 1 0 -3.615806 1.317472 2.183374 5 6 0 -3.243353 2.358555 -1.117410 6 1 0 -3.654313 1.900994 -2.030098 7 1 0 -3.921930 3.037358 -0.581054 8 6 0 -1.856302 2.496039 -0.992131 9 1 0 -1.460146 3.196297 -0.242877 10 1 0 -1.212087 2.266581 -1.851036 11 6 0 -1.114805 0.799950 -0.040879 12 1 0 -0.028431 0.939932 -0.124125 13 1 0 -1.562307 0.195221 -0.844185 14 6 0 -3.927940 0.765061 0.124383 15 1 0 -3.633491 0.044707 -0.656331 16 1 0 -5.007783 0.969873 0.161932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101291 0.000000 3 C 1.400775 2.158163 0.000000 4 H 2.151982 2.450015 1.101391 0.000000 5 C 3.068665 3.951206 2.741666 3.481056 0.000000 6 H 3.841353 4.828997 3.443039 4.253861 1.100568 7 H 3.477347 4.209883 2.863153 3.270135 1.099508 8 C 2.653843 3.365237 3.000174 3.816898 1.399466 9 H 2.659439 3.025210 3.163894 3.750140 2.155562 10 H 3.335301 4.039776 3.875492 4.791152 2.161645 11 C 1.378269 2.150708 2.413638 3.386760 2.849366 12 H 2.154709 2.484652 3.408414 4.282096 3.651688 13 H 2.164943 3.116915 2.737878 3.826542 2.753286 14 C 2.424589 3.405378 1.382399 2.154538 2.133057 15 H 2.780452 3.862336 2.172774 3.111940 2.391379 16 H 3.410574 4.291439 2.152554 2.478841 2.584253 6 7 8 9 10 6 H 0.000000 7 H 1.860826 0.000000 8 C 2.159698 2.174587 0.000000 9 H 3.112288 2.489982 1.099402 0.000000 10 H 2.475921 3.090340 1.097899 1.874055 0.000000 11 C 3.408576 3.630116 2.081206 2.429516 2.331767 12 H 4.207540 4.446045 2.552648 2.674900 2.478560 13 H 2.948312 3.703351 2.324239 3.062429 2.329579 14 C 2.450919 2.379288 2.921399 3.483648 3.678682 15 H 2.309431 3.007461 3.046340 3.850571 3.496747 16 H 2.739318 2.450633 3.686851 4.207917 4.487850 11 12 13 14 15 11 C 0.000000 12 H 1.098514 0.000000 13 H 1.100571 1.850907 0.000000 14 C 2.818202 3.911330 2.618981 0.000000 15 H 2.700547 3.752483 2.085125 1.102327 0.000000 16 H 3.901959 4.987651 3.672010 1.099735 1.847745 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215430 0.773365 -0.249324 2 1 0 -1.791899 1.366571 -0.976395 3 6 0 -1.283207 -0.624169 -0.316201 4 1 0 -1.879904 -1.077447 -1.123390 5 6 0 1.452252 -0.741390 -0.173891 6 1 0 1.959781 -1.166391 0.705335 7 1 0 1.372357 -1.409414 -1.043534 8 6 0 1.433836 0.647864 -0.341639 9 1 0 1.196151 1.057296 -1.333887 10 1 0 2.029951 1.279854 0.329641 11 6 0 -0.287636 1.392229 0.560511 12 1 0 -0.132819 2.478196 0.501861 13 1 0 0.047331 0.931286 1.502097 14 6 0 -0.466379 -1.418724 0.466424 15 1 0 -0.208183 -1.138124 1.500698 16 1 0 -0.393382 -2.496880 0.262292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3804257 3.8850578 2.4747639 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3410002244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989662 -0.007793 -0.004792 0.143130 Ang= -16.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113086118872 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010161307 -0.000080586 0.007509033 2 1 -0.000211554 -0.000327748 0.000229598 3 6 0.007142040 0.000443046 0.001570611 4 1 -0.000444970 -0.000247197 0.000036668 5 6 0.010330918 -0.002354417 0.003792247 6 1 -0.000210251 0.000723029 0.000890259 7 1 0.001303623 -0.000379264 0.000222878 8 6 -0.014761976 -0.004015789 0.001024984 9 1 0.001406163 0.000908143 -0.002104986 10 1 0.001313347 0.001627353 -0.001121306 11 6 0.002418966 0.003296011 -0.008770358 12 1 0.000507342 -0.000024282 0.000680528 13 1 0.001066252 -0.003636413 0.000453653 14 6 -0.000809035 0.002538897 -0.005327848 15 1 0.000836872 0.001554953 0.000663773 16 1 0.000273570 -0.000025736 0.000250265 ------------------------------------------------------------------- Cartesian Forces: Max 0.014761976 RMS 0.003925737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011947438 RMS 0.001922524 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08988 -0.00187 0.01126 0.01197 0.01528 Eigenvalues --- 0.01831 0.01945 0.02511 0.02806 0.03160 Eigenvalues --- 0.03472 0.03669 0.03929 0.04412 0.04841 Eigenvalues --- 0.05504 0.05796 0.05930 0.06413 0.07276 Eigenvalues --- 0.07634 0.07955 0.08557 0.10221 0.11175 Eigenvalues --- 0.11345 0.18959 0.20116 0.29237 0.36382 Eigenvalues --- 0.36478 0.39092 0.39209 0.39991 0.40562 Eigenvalues --- 0.40825 0.41259 0.41813 0.42139 0.58597 Eigenvalues --- 0.60811 0.94461 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D15 D7 1 0.60504 0.57349 -0.17756 -0.17594 0.16477 D12 D10 D17 R8 D22 1 -0.15626 0.14828 0.14394 -0.12389 -0.11754 RFO step: Lambda0=1.413017403D-04 Lambda=-2.53120072D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08546645 RMS(Int)= 0.00383231 Iteration 2 RMS(Cart)= 0.00470724 RMS(Int)= 0.00123268 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00123267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08114 -0.00001 0.00000 0.00088 0.00088 2.08202 R2 2.64708 -0.00677 0.00000 -0.00525 -0.00440 2.64268 R3 2.60455 0.00810 0.00000 0.00273 0.00328 2.60783 R4 2.08133 0.00014 0.00000 0.00036 0.00036 2.08169 R5 2.61236 0.00157 0.00000 -0.00013 0.00020 2.61255 R6 2.07977 -0.00096 0.00000 0.00052 0.00052 2.08029 R7 2.07777 -0.00093 0.00000 0.00084 0.00084 2.07861 R8 2.64461 -0.01195 0.00000 -0.01702 -0.01786 2.62675 R9 4.03089 -0.00420 0.00000 -0.02346 -0.02372 4.00717 R10 2.07757 -0.00035 0.00000 -0.00028 -0.00028 2.07728 R11 2.07473 0.00131 0.00000 0.00181 0.00181 2.07653 R12 3.93291 0.00013 0.00000 0.05239 0.05208 3.98499 R13 2.07589 0.00045 0.00000 0.00005 0.00005 2.07594 R14 2.07978 0.00123 0.00000 -0.00043 -0.00043 2.07935 R15 2.08310 -0.00126 0.00000 -0.00152 -0.00152 2.08158 R16 2.07820 -0.00026 0.00000 -0.00085 -0.00085 2.07735 A1 2.07208 -0.00010 0.00000 -0.00513 -0.00488 2.06720 A2 2.09257 0.00091 0.00000 -0.00438 -0.00404 2.08853 A3 2.10435 -0.00086 0.00000 0.00991 0.00917 2.11353 A4 2.06213 0.00059 0.00000 0.00259 0.00290 2.06503 A5 2.11509 -0.00032 0.00000 0.00054 -0.00038 2.11472 A6 2.09264 -0.00037 0.00000 -0.00330 -0.00280 2.08985 A7 2.01613 0.00024 0.00000 -0.00146 -0.00144 2.01469 A8 2.07736 -0.00028 0.00000 0.00798 0.00857 2.08593 A9 1.62318 -0.00091 0.00000 -0.03214 -0.03002 1.59316 A10 2.10293 -0.00020 0.00000 -0.00859 -0.00861 2.09431 A11 1.54994 -0.00098 0.00000 0.03272 0.03544 1.58538 A12 1.91704 0.00236 0.00000 0.00351 -0.00228 1.91476 A13 2.07228 0.00020 0.00000 0.01450 0.01543 2.08771 A14 2.08404 0.00042 0.00000 0.00941 0.00926 2.09330 A15 1.89017 0.00001 0.00000 0.03445 0.02840 1.91858 A16 2.04299 -0.00110 0.00000 -0.02138 -0.02169 2.02130 A17 1.65008 0.00045 0.00000 -0.05825 -0.05609 1.59399 A18 1.54899 0.00049 0.00000 0.01298 0.01512 1.56411 A19 1.71278 -0.00080 0.00000 0.01696 0.01409 1.72688 A20 2.10295 0.00007 0.00000 -0.00700 -0.00649 2.09645 A21 2.11708 -0.00064 0.00000 0.00065 0.00057 2.11766 A22 1.78632 0.00092 0.00000 -0.00995 -0.00813 1.77819 A23 1.54010 0.00195 0.00000 0.00173 0.00209 1.54219 A24 2.00074 -0.00018 0.00000 0.00300 0.00285 2.00359 A25 1.75079 0.00041 0.00000 -0.00892 -0.01099 1.73980 A26 2.12149 0.00047 0.00000 -0.00555 -0.00576 2.11573 A27 2.09165 -0.00080 0.00000 0.00185 0.00240 2.09405 A28 1.56094 -0.00123 0.00000 -0.00043 -0.00051 1.56043 A29 1.76796 0.00050 0.00000 0.00363 0.00519 1.77315 A30 1.99124 0.00049 0.00000 0.00627 0.00616 1.99741 D1 0.04389 -0.00054 0.00000 -0.03079 -0.03070 0.01318 D2 3.01063 -0.00126 0.00000 -0.03219 -0.03278 2.97785 D3 -2.91739 -0.00027 0.00000 -0.03279 -0.03187 -2.94926 D4 0.04935 -0.00098 0.00000 -0.03420 -0.03394 0.01541 D5 -1.88950 -0.00042 0.00000 -0.02278 -0.02350 -1.91301 D6 0.02276 0.00018 0.00000 -0.02594 -0.02627 -0.00351 D7 2.77223 -0.00213 0.00000 -0.03539 -0.03479 2.73744 D8 1.06967 -0.00081 0.00000 -0.02081 -0.02239 1.04728 D9 2.98193 -0.00021 0.00000 -0.02397 -0.02516 2.95677 D10 -0.55179 -0.00252 0.00000 -0.03342 -0.03367 -0.58546 D11 -1.02251 0.00109 0.00000 -0.02250 -0.02080 -1.04331 D12 0.64842 -0.00002 0.00000 -0.03004 -0.02968 0.61875 D13 -2.93378 0.00052 0.00000 -0.02166 -0.02067 -2.95445 D14 1.94121 0.00045 0.00000 -0.02334 -0.02234 1.91887 D15 -2.67104 -0.00065 0.00000 -0.03088 -0.03122 -2.70226 D16 0.02994 -0.00011 0.00000 -0.02249 -0.02221 0.00773 D17 2.83630 -0.00097 0.00000 -0.10098 -0.09962 2.73668 D18 0.13550 0.00049 0.00000 -0.10192 -0.10182 0.03368 D19 -1.59601 -0.00030 0.00000 -0.14335 -0.14304 -1.73904 D20 0.14949 -0.00043 0.00000 -0.09556 -0.09565 0.05384 D21 -2.55130 0.00103 0.00000 -0.09650 -0.09785 -2.64916 D22 2.00037 0.00024 0.00000 -0.13793 -0.13907 1.86130 D23 -1.60909 -0.00068 0.00000 -0.13487 -0.13445 -1.74355 D24 1.97329 0.00078 0.00000 -0.13581 -0.13665 1.83664 D25 0.24178 0.00000 0.00000 -0.17724 -0.17787 0.06391 D26 2.83724 0.00077 0.00000 0.14637 0.14622 2.98346 D27 0.70773 0.00050 0.00000 0.15304 0.15327 0.86099 D28 -1.29023 0.00023 0.00000 0.14643 0.14664 -1.14358 D29 -1.43027 0.00095 0.00000 0.14643 0.14577 -1.28450 D30 2.72340 0.00069 0.00000 0.15309 0.15282 2.87622 D31 0.72545 0.00041 0.00000 0.14648 0.14619 0.87164 D32 0.70145 0.00081 0.00000 0.15135 0.15090 0.85236 D33 -1.42806 0.00055 0.00000 0.15802 0.15795 -1.27011 D34 2.85717 0.00027 0.00000 0.15141 0.15133 3.00850 D35 -1.11835 0.00062 0.00000 0.15689 0.15739 -0.96096 D36 3.00450 0.00054 0.00000 0.16147 0.16194 -3.11675 D37 1.00007 0.00022 0.00000 0.15867 0.15910 1.15917 D38 1.01600 0.00105 0.00000 0.15751 0.15742 1.17342 D39 -1.14433 0.00097 0.00000 0.16209 0.16197 -0.98236 D40 3.13442 0.00065 0.00000 0.15929 0.15913 -2.98963 D41 3.05878 -0.00001 0.00000 0.13614 0.13592 -3.08849 D42 0.89844 -0.00009 0.00000 0.14072 0.14046 1.03891 D43 -1.10599 -0.00040 0.00000 0.13792 0.13763 -0.96836 Item Value Threshold Converged? Maximum Force 0.011947 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.262053 0.001800 NO RMS Displacement 0.085215 0.001200 NO Predicted change in Energy=-1.842872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769784 0.975102 1.189619 2 1 0 -1.221881 1.295683 2.090119 3 6 0 -3.167420 0.954439 1.232472 4 1 0 -3.666461 1.271934 2.161791 5 6 0 -3.259029 2.401832 -1.067682 6 1 0 -3.777647 2.016156 -1.958832 7 1 0 -3.844145 3.092146 -0.442382 8 6 0 -1.870306 2.460446 -1.055308 9 1 0 -1.362259 3.164058 -0.380643 10 1 0 -1.300519 2.152792 -1.943100 11 6 0 -1.090661 0.809424 -0.000238 12 1 0 -0.009822 0.999650 -0.049145 13 1 0 -1.480880 0.156996 -0.795741 14 6 0 -3.915336 0.749469 0.087953 15 1 0 -3.568332 0.070387 -0.706900 16 1 0 -5.002611 0.910491 0.106093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101758 0.000000 3 C 1.398446 2.153399 0.000000 4 H 2.151886 2.445746 1.101580 0.000000 5 C 3.057583 3.917301 2.719199 3.445601 0.000000 6 H 3.876603 4.842006 3.418192 4.188766 1.100845 7 H 3.383530 4.064125 2.798729 3.182210 1.099952 8 C 2.693706 3.416261 3.030594 3.871494 1.390015 9 H 2.724579 3.100839 3.277677 3.918348 2.156559 10 H 3.379510 4.124036 3.873709 4.819100 2.159661 11 C 1.380006 2.150176 2.419407 3.394559 2.894308 12 H 2.152348 2.476524 3.408080 4.281750 3.682509 13 H 2.166660 3.113178 2.755718 3.842766 2.876639 14 C 2.422389 3.400252 1.382503 2.153071 2.120503 15 H 2.765876 3.851039 2.168742 3.111710 2.379384 16 H 3.410187 4.287033 2.153738 2.478273 2.577193 6 7 8 9 10 6 H 0.000000 7 H 1.860591 0.000000 8 C 2.156780 2.161196 0.000000 9 H 3.105231 2.483695 1.099252 0.000000 10 H 2.480943 3.099124 1.098854 1.862187 0.000000 11 C 3.537257 3.603885 2.108766 2.400579 2.371369 12 H 4.344731 4.385796 2.570542 2.573643 2.565677 13 H 3.175593 3.784837 2.350512 3.037894 2.309148 14 C 2.410971 2.403010 2.901144 3.545140 3.596075 15 H 2.323179 3.045828 2.952467 3.813660 3.317766 16 H 2.643283 2.530314 3.682737 4.309018 4.409987 11 12 13 14 15 11 C 0.000000 12 H 1.098540 0.000000 13 H 1.100345 1.852426 0.000000 14 C 2.826686 3.915919 2.656786 0.000000 15 H 2.680373 3.736197 2.091136 1.101524 0.000000 16 H 3.914699 4.995997 3.712633 1.099284 1.850375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.271423 0.672347 -0.277269 2 1 0 -1.876698 1.191516 -1.037517 3 6 0 -1.234894 -0.725500 -0.295716 4 1 0 -1.803241 -1.252787 -1.078294 5 6 0 1.482621 -0.655024 -0.230970 6 1 0 2.042468 -1.147999 0.578601 7 1 0 1.377971 -1.239533 -1.156871 8 6 0 1.421599 0.732961 -0.274753 9 1 0 1.217834 1.237925 -1.229659 10 1 0 1.956588 1.329386 0.477274 11 6 0 -0.413342 1.397240 0.524381 12 1 0 -0.332387 2.485956 0.402171 13 1 0 -0.087853 1.017395 1.504449 14 6 0 -0.350865 -1.428662 0.501385 15 1 0 -0.084701 -1.073732 1.509619 16 1 0 -0.212147 -2.508299 0.347870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3729703 3.8678592 2.4583379 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2226294316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.003764 0.001891 -0.034460 Ang= 3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111824458612 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003817509 0.000236102 0.003077523 2 1 -0.000056320 -0.000157790 0.000147478 3 6 0.002371100 0.000206704 0.000311587 4 1 -0.000183137 -0.000135956 0.000055253 5 6 0.005323199 -0.001445237 0.000658848 6 1 -0.000028664 0.000224308 0.000771653 7 1 0.000390298 -0.000745447 0.000048788 8 6 -0.006166874 -0.000880467 0.001408857 9 1 0.000281378 0.000788627 -0.000822263 10 1 0.000309635 0.000401488 -0.000780340 11 6 0.000624927 0.001048911 -0.003552015 12 1 0.000311211 -0.000075665 0.000110793 13 1 0.000393468 -0.001503776 0.000187341 14 6 -0.000223131 0.001033167 -0.001857818 15 1 0.000254257 0.000746725 0.000160556 16 1 0.000216161 0.000258307 0.000073759 ------------------------------------------------------------------- Cartesian Forces: Max 0.006166874 RMS 0.001628050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005612515 RMS 0.000865469 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09037 0.00153 0.01113 0.01171 0.01489 Eigenvalues --- 0.01843 0.01973 0.02508 0.02804 0.03162 Eigenvalues --- 0.03450 0.03698 0.03966 0.04395 0.04818 Eigenvalues --- 0.05499 0.05807 0.05980 0.06366 0.07330 Eigenvalues --- 0.07646 0.07921 0.08576 0.10335 0.11176 Eigenvalues --- 0.11344 0.19087 0.20195 0.29477 0.36383 Eigenvalues --- 0.36479 0.39093 0.39210 0.40001 0.40579 Eigenvalues --- 0.40829 0.41303 0.41817 0.42143 0.58698 Eigenvalues --- 0.60859 0.94853 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D21 D12 1 -0.60646 -0.57998 0.16968 0.16960 0.15741 D7 D17 D10 R8 A28 1 -0.15540 -0.14621 -0.14569 0.12569 0.11861 RFO step: Lambda0=2.214879394D-05 Lambda=-3.67852420D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02451377 RMS(Int)= 0.00033603 Iteration 2 RMS(Cart)= 0.00038477 RMS(Int)= 0.00008522 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08202 0.00005 0.00000 0.00010 0.00010 2.08212 R2 2.64268 -0.00251 0.00000 -0.00079 -0.00077 2.64191 R3 2.60783 0.00334 0.00000 0.00338 0.00337 2.61120 R4 2.08169 0.00009 0.00000 0.00039 0.00039 2.08207 R5 2.61255 0.00026 0.00000 -0.00135 -0.00132 2.61124 R6 2.08029 -0.00069 0.00000 -0.00097 -0.00097 2.07932 R7 2.07861 -0.00065 0.00000 -0.00042 -0.00042 2.07819 R8 2.62675 -0.00561 0.00000 -0.01981 -0.01983 2.60692 R9 4.00717 -0.00218 0.00000 -0.00270 -0.00270 4.00447 R10 2.07728 0.00013 0.00000 0.00097 0.00097 2.07826 R11 2.07653 0.00068 0.00000 0.00290 0.00290 2.07943 R12 3.98499 0.00020 0.00000 0.01834 0.01833 4.00332 R13 2.07594 0.00029 0.00000 0.00078 0.00078 2.07672 R14 2.07935 0.00062 0.00000 0.00106 0.00106 2.08041 R15 2.08158 -0.00050 0.00000 -0.00155 -0.00155 2.08003 R16 2.07735 -0.00017 0.00000 -0.00080 -0.00080 2.07655 A1 2.06720 0.00007 0.00000 -0.00087 -0.00087 2.06633 A2 2.08853 0.00044 0.00000 -0.00001 -0.00001 2.08853 A3 2.11353 -0.00053 0.00000 0.00143 0.00140 2.11493 A4 2.06503 0.00024 0.00000 0.00099 0.00097 2.06599 A5 2.11472 -0.00021 0.00000 0.00048 0.00050 2.11522 A6 2.08985 -0.00008 0.00000 -0.00151 -0.00151 2.08833 A7 2.01469 0.00000 0.00000 -0.00546 -0.00556 2.00913 A8 2.08593 -0.00008 0.00000 0.00789 0.00790 2.09383 A9 1.59316 -0.00071 0.00000 -0.01459 -0.01445 1.57870 A10 2.09431 0.00007 0.00000 0.00228 0.00233 2.09665 A11 1.58538 -0.00086 0.00000 -0.00554 -0.00540 1.57999 A12 1.91476 0.00149 0.00000 0.00746 0.00711 1.92187 A13 2.08771 0.00007 0.00000 0.00765 0.00770 2.09541 A14 2.09330 -0.00009 0.00000 0.00063 0.00063 2.09392 A15 1.91858 -0.00044 0.00000 -0.00038 -0.00074 1.91784 A16 2.02130 -0.00022 0.00000 -0.00928 -0.00929 2.01202 A17 1.59399 0.00062 0.00000 -0.00373 -0.00358 1.59041 A18 1.56411 0.00039 0.00000 0.00464 0.00480 1.56891 A19 1.72688 -0.00034 0.00000 0.00401 0.00377 1.73065 A20 2.09645 0.00003 0.00000 -0.00258 -0.00257 2.09388 A21 2.11766 -0.00022 0.00000 -0.00004 -0.00007 2.11758 A22 1.77819 0.00032 0.00000 -0.00432 -0.00416 1.77403 A23 1.54219 0.00085 0.00000 0.01075 0.01077 1.55296 A24 2.00359 -0.00012 0.00000 -0.00128 -0.00130 2.00229 A25 1.73980 0.00013 0.00000 -0.00537 -0.00547 1.73433 A26 2.11573 0.00030 0.00000 0.00022 0.00019 2.11591 A27 2.09405 -0.00035 0.00000 -0.00034 -0.00037 2.09367 A28 1.56043 -0.00066 0.00000 -0.00876 -0.00883 1.55161 A29 1.77315 0.00015 0.00000 0.00103 0.00115 1.77430 A30 1.99741 0.00021 0.00000 0.00564 0.00562 2.00303 D1 0.01318 -0.00011 0.00000 -0.00831 -0.00829 0.00489 D2 2.97785 -0.00041 0.00000 -0.00869 -0.00874 2.96911 D3 -2.94926 -0.00002 0.00000 -0.01178 -0.01167 -2.96093 D4 0.01541 -0.00031 0.00000 -0.01216 -0.01212 0.00329 D5 -1.91301 -0.00008 0.00000 -0.00643 -0.00648 -1.91949 D6 -0.00351 0.00009 0.00000 -0.00994 -0.00996 -0.01347 D7 2.73744 -0.00083 0.00000 -0.02167 -0.02161 2.71583 D8 1.04728 -0.00022 0.00000 -0.00300 -0.00315 1.04413 D9 2.95677 -0.00005 0.00000 -0.00651 -0.00663 2.95014 D10 -0.58546 -0.00097 0.00000 -0.01824 -0.01827 -0.60373 D11 -1.04331 0.00057 0.00000 0.00185 0.00204 -1.04127 D12 0.61875 -0.00006 0.00000 -0.01189 -0.01183 0.60692 D13 -2.95445 0.00043 0.00000 0.00435 0.00445 -2.95000 D14 1.91887 0.00030 0.00000 0.00172 0.00184 1.92071 D15 -2.70226 -0.00033 0.00000 -0.01202 -0.01203 -2.71428 D16 0.00773 0.00017 0.00000 0.00422 0.00425 0.01198 D17 2.73668 -0.00045 0.00000 -0.03567 -0.03558 2.70111 D18 0.03368 0.00022 0.00000 -0.03083 -0.03083 0.00285 D19 -1.73904 0.00006 0.00000 -0.03671 -0.03666 -1.77571 D20 0.05384 -0.00043 0.00000 -0.04582 -0.04581 0.00803 D21 -2.64916 0.00024 0.00000 -0.04098 -0.04107 -2.69023 D22 1.86130 0.00009 0.00000 -0.04686 -0.04690 1.81440 D23 -1.74355 -0.00038 0.00000 -0.04503 -0.04500 -1.78855 D24 1.83664 0.00029 0.00000 -0.04020 -0.04026 1.79638 D25 0.06391 0.00013 0.00000 -0.04607 -0.04609 0.01782 D26 2.98346 0.00039 0.00000 0.04152 0.04152 3.02498 D27 0.86099 0.00019 0.00000 0.04350 0.04346 0.90445 D28 -1.14358 0.00011 0.00000 0.03957 0.03955 -1.10403 D29 -1.28450 0.00034 0.00000 0.03549 0.03554 -1.24896 D30 2.87622 0.00014 0.00000 0.03747 0.03748 2.91370 D31 0.87164 0.00006 0.00000 0.03354 0.03357 0.90521 D32 0.85236 0.00040 0.00000 0.03741 0.03747 0.88983 D33 -1.27011 0.00021 0.00000 0.03939 0.03941 -1.23070 D34 3.00850 0.00012 0.00000 0.03546 0.03550 3.04400 D35 -0.96096 0.00000 0.00000 0.04096 0.04091 -0.92005 D36 -3.11675 -0.00001 0.00000 0.04372 0.04370 -3.07305 D37 1.15917 -0.00010 0.00000 0.04297 0.04296 1.20213 D38 1.17342 0.00024 0.00000 0.04759 0.04756 1.22098 D39 -0.98236 0.00023 0.00000 0.05034 0.05035 -0.93202 D40 -2.98963 0.00014 0.00000 0.04959 0.04961 -2.94002 D41 -3.08849 0.00004 0.00000 0.03840 0.03835 -3.05014 D42 1.03891 0.00002 0.00000 0.04115 0.04114 1.08005 D43 -0.96836 -0.00006 0.00000 0.04040 0.04041 -0.92795 Item Value Threshold Converged? Maximum Force 0.005613 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.092370 0.001800 NO RMS Displacement 0.024522 0.001200 NO Predicted change in Energy=-1.819933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777192 0.979115 1.194589 2 1 0 -1.238401 1.305378 2.098606 3 6 0 -3.174466 0.947695 1.228486 4 1 0 -3.682721 1.254943 2.156499 5 6 0 -3.253642 2.410944 -1.053167 6 1 0 -3.804823 2.043383 -1.931701 7 1 0 -3.817912 3.091862 -0.399440 8 6 0 -1.874951 2.454388 -1.073259 9 1 0 -1.336789 3.165353 -0.429523 10 1 0 -1.327514 2.123975 -1.968799 11 6 0 -1.086493 0.813018 0.009394 12 1 0 -0.007667 1.018492 -0.030742 13 1 0 -1.456717 0.140203 -0.779434 14 6 0 -3.913874 0.745628 0.078776 15 1 0 -3.552529 0.084066 -0.723295 16 1 0 -5.001404 0.902561 0.091089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101812 0.000000 3 C 1.398038 2.152532 0.000000 4 H 2.152300 2.445527 1.101786 0.000000 5 C 3.046711 3.900916 2.711698 3.438372 0.000000 6 H 3.875261 4.834724 3.403626 4.165324 1.100330 7 H 3.342031 4.010691 2.767963 3.150456 1.099731 8 C 2.707235 3.433096 3.042514 3.890763 1.379521 9 H 2.758864 3.140163 3.323260 3.980022 2.152299 10 H 3.394104 4.149918 3.875241 4.829110 2.151907 11 C 1.381789 2.151813 2.421560 3.397905 2.894640 12 H 2.152721 2.476112 3.408707 4.283218 3.677041 13 H 2.168697 3.112620 2.763050 3.849343 2.908631 14 C 2.421770 3.398704 1.381807 2.151689 2.119075 15 H 2.762466 3.848365 2.167542 3.111450 2.369074 16 H 3.408682 4.283991 2.152536 2.475684 2.576667 6 7 8 9 10 6 H 0.000000 7 H 1.856692 0.000000 8 C 2.151803 2.153021 0.000000 9 H 3.099444 2.482394 1.099766 0.000000 10 H 2.478897 3.098673 1.100387 1.858474 0.000000 11 C 3.559631 3.580632 2.118466 2.405987 2.385361 12 H 4.368345 4.353478 2.575925 2.556287 2.592325 13 H 3.234721 3.798938 2.369959 3.047680 2.316600 14 C 2.395428 2.396396 2.899009 3.571387 3.575145 15 H 2.315777 3.036799 2.924922 3.806591 3.265455 16 H 2.612463 2.536594 3.679481 4.338279 4.385482 11 12 13 14 15 11 C 0.000000 12 H 1.098952 0.000000 13 H 1.100907 1.852479 0.000000 14 C 2.829036 3.917257 2.672206 0.000000 15 H 2.673862 3.730794 2.097315 1.100706 0.000000 16 H 3.916787 4.996568 3.728781 1.098863 1.852673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254426 0.700023 -0.284416 2 1 0 -1.844356 1.226362 -1.051838 3 6 0 -1.254292 -0.698008 -0.288938 4 1 0 -1.840449 -1.219137 -1.062746 5 6 0 1.457045 -0.688815 -0.245617 6 1 0 2.003330 -1.229153 0.541994 7 1 0 1.307695 -1.250320 -1.179328 8 6 0 1.452673 0.690635 -0.258907 9 1 0 1.292176 1.231915 -1.202699 10 1 0 1.997702 1.249607 0.516558 11 6 0 -0.382066 1.412846 0.515717 12 1 0 -0.270349 2.497142 0.376010 13 1 0 -0.085168 1.043641 1.509465 14 6 0 -0.384562 -1.416181 0.509301 15 1 0 -0.094357 -1.053653 1.507254 16 1 0 -0.272454 -2.499407 0.362496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773372 3.8622258 2.4562556 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2242811306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000634 0.000301 0.013114 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111674704610 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410477 -0.000259714 -0.000089499 2 1 -0.000015759 0.000097410 -0.000041045 3 6 0.000364378 -0.000038970 -0.000139577 4 1 -0.000003916 -0.000003773 0.000025504 5 6 -0.003761222 0.000533965 -0.000241675 6 1 -0.000125649 -0.000258769 0.000048846 7 1 0.000026015 0.000099022 0.000145148 8 6 0.003492630 0.000200930 -0.000428091 9 1 0.000115746 -0.000107973 0.000017888 10 1 0.000168358 0.000095661 -0.000052016 11 6 0.000138409 -0.000162805 0.000402085 12 1 0.000001531 -0.000045925 0.000005583 13 1 -0.000060127 0.000125908 0.000118880 14 6 0.000064257 -0.000360875 0.000392250 15 1 0.000039916 0.000090412 -0.000088810 16 1 -0.000034091 -0.000004506 -0.000075472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761222 RMS 0.000764585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003649518 RMS 0.000413006 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09255 -0.00114 0.01112 0.01181 0.01649 Eigenvalues --- 0.01885 0.02054 0.02508 0.02814 0.03172 Eigenvalues --- 0.03440 0.03706 0.03930 0.04467 0.04815 Eigenvalues --- 0.05489 0.05851 0.05975 0.06385 0.07408 Eigenvalues --- 0.07652 0.07823 0.08567 0.10273 0.11160 Eigenvalues --- 0.11340 0.19137 0.20250 0.30529 0.36383 Eigenvalues --- 0.36478 0.39094 0.39212 0.39998 0.40590 Eigenvalues --- 0.40830 0.41426 0.41821 0.42143 0.58712 Eigenvalues --- 0.60771 0.94830 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 0.60779 0.57592 -0.17120 -0.16545 -0.16461 D17 D10 D7 A28 D22 1 0.14822 0.14406 0.14178 -0.12913 -0.12552 RFO step: Lambda0=4.792798541D-08 Lambda=-1.26635217D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08363830 RMS(Int)= 0.00387443 Iteration 2 RMS(Cart)= 0.00467327 RMS(Int)= 0.00126420 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00126418 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08212 -0.00001 0.00000 0.00132 0.00132 2.08344 R2 2.64191 -0.00022 0.00000 -0.00511 -0.00435 2.63756 R3 2.61120 -0.00008 0.00000 -0.00011 0.00041 2.61161 R4 2.08207 0.00002 0.00000 0.00072 0.00072 2.08279 R5 2.61124 0.00002 0.00000 0.00237 0.00264 2.61387 R6 2.07932 0.00011 0.00000 -0.00225 -0.00225 2.07707 R7 2.07819 0.00013 0.00000 -0.00193 -0.00193 2.07626 R8 2.60692 0.00365 0.00000 0.06246 0.06168 2.66860 R9 4.00447 0.00027 0.00000 -0.02739 -0.02755 3.97692 R10 2.07826 0.00000 0.00000 -0.00240 -0.00240 2.07586 R11 2.07943 0.00010 0.00000 -0.00196 -0.00196 2.07747 R12 4.00332 0.00032 0.00000 0.02143 0.02109 4.02441 R13 2.07672 -0.00001 0.00000 -0.00005 -0.00005 2.07667 R14 2.08041 -0.00014 0.00000 -0.00175 -0.00175 2.07867 R15 2.08003 0.00002 0.00000 0.00055 0.00055 2.08059 R16 2.07655 0.00003 0.00000 -0.00067 -0.00067 2.07588 A1 2.06633 -0.00006 0.00000 -0.00227 -0.00230 2.06403 A2 2.08853 -0.00009 0.00000 -0.00547 -0.00518 2.08335 A3 2.11493 0.00016 0.00000 0.00675 0.00635 2.12129 A4 2.06599 -0.00010 0.00000 0.00248 0.00275 2.06874 A5 2.11522 0.00024 0.00000 -0.00230 -0.00307 2.11215 A6 2.08833 -0.00012 0.00000 -0.00132 -0.00101 2.08732 A7 2.00913 0.00000 0.00000 0.01240 0.01277 2.02189 A8 2.09383 0.00018 0.00000 0.00665 0.00630 2.10013 A9 1.57870 0.00002 0.00000 -0.04335 -0.04085 1.53786 A10 2.09665 -0.00009 0.00000 -0.01475 -0.01426 2.08238 A11 1.57999 0.00025 0.00000 0.04914 0.05141 1.63139 A12 1.92187 -0.00047 0.00000 -0.01279 -0.01855 1.90332 A13 2.09541 -0.00002 0.00000 -0.00282 -0.00259 2.09283 A14 2.09392 0.00019 0.00000 -0.00837 -0.00808 2.08585 A15 1.91784 -0.00038 0.00000 0.00060 -0.00540 1.91243 A16 2.01202 -0.00011 0.00000 0.00987 0.00990 2.02192 A17 1.59041 0.00007 0.00000 -0.03016 -0.02758 1.56283 A18 1.56891 0.00018 0.00000 0.03489 0.03716 1.60606 A19 1.73065 0.00030 0.00000 0.02167 0.01975 1.75039 A20 2.09388 0.00009 0.00000 0.00315 0.00342 2.09730 A21 2.11758 -0.00018 0.00000 -0.00082 -0.00068 2.11690 A22 1.77403 -0.00020 0.00000 -0.01132 -0.00959 1.76445 A23 1.55296 -0.00004 0.00000 -0.01400 -0.01438 1.53858 A24 2.00229 0.00005 0.00000 -0.00169 -0.00188 2.00041 A25 1.73433 0.00028 0.00000 -0.01519 -0.01834 1.71599 A26 2.11591 -0.00003 0.00000 -0.00609 -0.00610 2.10982 A27 2.09367 0.00004 0.00000 0.00706 0.00756 2.10123 A28 1.55161 -0.00007 0.00000 0.00544 0.00587 1.55747 A29 1.77430 -0.00023 0.00000 0.00005 0.00195 1.77625 A30 2.00303 -0.00001 0.00000 0.00295 0.00276 2.00579 D1 0.00489 -0.00005 0.00000 -0.03313 -0.03340 -0.02851 D2 2.96911 0.00006 0.00000 -0.04057 -0.04186 2.92725 D3 -2.96093 -0.00015 0.00000 -0.02617 -0.02568 -2.98661 D4 0.00329 -0.00004 0.00000 -0.03361 -0.03413 -0.03085 D5 -1.91949 0.00010 0.00000 -0.00141 -0.00282 -1.92231 D6 -0.01347 0.00009 0.00000 0.00048 0.00012 -0.01335 D7 2.71583 0.00000 0.00000 0.00191 0.00215 2.71798 D8 1.04413 0.00020 0.00000 -0.00812 -0.01032 1.03381 D9 2.95014 0.00020 0.00000 -0.00623 -0.00738 2.94277 D10 -0.60373 0.00010 0.00000 -0.00480 -0.00535 -0.60909 D11 -1.04127 -0.00022 0.00000 -0.02085 -0.01925 -1.06052 D12 0.60692 -0.00015 0.00000 -0.02511 -0.02481 0.58211 D13 -2.95000 -0.00014 0.00000 -0.01341 -0.01210 -2.96210 D14 1.92071 -0.00011 0.00000 -0.02800 -0.02742 1.89330 D15 -2.71428 -0.00003 0.00000 -0.03227 -0.03298 -2.74727 D16 0.01198 -0.00002 0.00000 -0.02056 -0.02027 -0.00829 D17 2.70111 0.00026 0.00000 -0.08349 -0.08206 2.61904 D18 0.00285 0.00014 0.00000 -0.08255 -0.08259 -0.07974 D19 -1.77571 0.00008 0.00000 -0.12261 -0.12158 -1.89729 D20 0.00803 0.00002 0.00000 -0.09750 -0.09754 -0.08951 D21 -2.69023 -0.00011 0.00000 -0.09657 -0.09807 -2.78829 D22 1.81440 -0.00017 0.00000 -0.13663 -0.13706 1.67734 D23 -1.78855 0.00006 0.00000 -0.14338 -0.14242 -1.93097 D24 1.79638 -0.00006 0.00000 -0.14244 -0.14294 1.65344 D25 0.01782 -0.00013 0.00000 -0.18251 -0.18194 -0.16412 D26 3.02498 -0.00002 0.00000 0.14044 0.14093 -3.11727 D27 0.90445 0.00000 0.00000 0.14684 0.14749 1.05195 D28 -1.10403 0.00004 0.00000 0.14263 0.14321 -0.96082 D29 -1.24896 -0.00002 0.00000 0.15288 0.15251 -1.09645 D30 2.91370 0.00001 0.00000 0.15928 0.15908 3.07277 D31 0.90521 0.00005 0.00000 0.15507 0.15479 1.06000 D32 0.88983 -0.00012 0.00000 0.15527 0.15476 1.04459 D33 -1.23070 -0.00009 0.00000 0.16167 0.16133 -1.06937 D34 3.04400 -0.00005 0.00000 0.15746 0.15704 -3.08214 D35 -0.92005 0.00027 0.00000 0.15597 0.15597 -0.76408 D36 -3.07305 0.00013 0.00000 0.14867 0.14854 -2.92452 D37 1.20213 0.00011 0.00000 0.15433 0.15411 1.35624 D38 1.22098 0.00018 0.00000 0.13971 0.14011 1.36109 D39 -0.93202 0.00004 0.00000 0.13240 0.13267 -0.79934 D40 -2.94002 0.00002 0.00000 0.13807 0.13824 -2.80178 D41 -3.05014 0.00007 0.00000 0.15009 0.14997 -2.90017 D42 1.08005 -0.00007 0.00000 0.14278 0.14253 1.22258 D43 -0.92795 -0.00009 0.00000 0.14845 0.14810 -0.77985 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.267229 0.001800 NO RMS Displacement 0.083820 0.001200 NO Predicted change in Energy=-6.473730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.800608 0.994790 1.209536 2 1 0 -1.294083 1.356749 2.119449 3 6 0 -3.194700 0.927104 1.211786 4 1 0 -3.734053 1.211262 2.130002 5 6 0 -3.270193 2.449506 -0.992998 6 1 0 -3.916102 2.141658 -1.827346 7 1 0 -3.724007 3.134163 -0.263295 8 6 0 -1.865012 2.416808 -1.129365 9 1 0 -1.243741 3.130163 -0.570934 10 1 0 -1.419460 2.010190 -2.048451 11 6 0 -1.070682 0.829705 0.047687 12 1 0 0.001571 1.069733 0.030351 13 1 0 -1.396701 0.131746 -0.737506 14 6 0 -3.900484 0.727190 0.039117 15 1 0 -3.486059 0.107794 -0.771314 16 1 0 -4.992783 0.842443 0.021362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102508 0.000000 3 C 1.395736 2.149602 0.000000 4 H 2.152284 2.444326 1.102165 0.000000 5 C 3.021099 3.845316 2.680388 3.391392 0.000000 6 H 3.874696 4.802942 3.351400 4.069322 1.099138 7 H 3.231967 3.839427 2.706869 3.070101 1.098712 8 C 2.738017 3.464747 3.077056 3.945900 1.412161 9 H 2.835488 3.222684 3.440610 4.144742 2.178977 10 H 3.433772 4.220674 3.867001 4.843046 2.175361 11 C 1.382005 2.149391 2.424060 3.402230 2.923120 12 H 2.154981 2.474960 3.410613 4.287593 3.695330 13 H 2.167708 3.110202 2.768598 3.853722 2.991198 14 C 2.418877 3.393736 1.383202 2.152632 2.104496 15 H 2.747958 3.836816 2.165374 3.113965 2.362067 16 H 3.409538 4.283323 2.158096 2.483302 2.564936 6 7 8 9 10 6 H 0.000000 7 H 1.862315 0.000000 8 C 2.184000 2.172680 0.000000 9 H 3.114036 2.499276 1.098498 0.000000 10 H 2.509859 3.124266 1.099352 1.862330 0.000000 11 C 3.651490 3.528083 2.129626 2.388461 2.430840 12 H 4.466344 4.269431 2.577535 2.481475 2.687974 13 H 3.402187 3.828281 2.365243 3.006933 2.290774 14 C 2.341933 2.432306 2.891938 3.633830 3.487049 15 H 2.331683 3.077923 2.843860 3.768668 3.085615 16 H 2.502983 2.634919 3.685886 4.431681 4.291434 11 12 13 14 15 11 C 0.000000 12 H 1.098927 0.000000 13 H 1.099983 1.850564 0.000000 14 C 2.831671 3.917071 2.688239 0.000000 15 H 2.650654 3.705612 2.089769 1.100998 0.000000 16 H 3.922211 4.999532 3.743365 1.098507 1.854256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239305 0.711020 -0.306146 2 1 0 -1.800113 1.221446 -1.106448 3 6 0 -1.268288 -0.683810 -0.265049 4 1 0 -1.871314 -1.220156 -1.015689 5 6 0 1.411127 -0.738881 -0.311773 6 1 0 1.940036 -1.388052 0.400221 7 1 0 1.186253 -1.184573 -1.290526 8 6 0 1.496078 0.665869 -0.194895 9 1 0 1.421683 1.295645 -1.091859 10 1 0 2.032694 1.106894 0.657229 11 6 0 -0.368908 1.439567 0.482249 12 1 0 -0.229505 2.514745 0.302806 13 1 0 -0.099397 1.105357 1.494983 14 6 0 -0.397482 -1.391288 0.543913 15 1 0 -0.068956 -0.984116 1.512664 16 1 0 -0.310723 -2.482052 0.446831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3498121 3.8617822 2.4518643 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0952546537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.001827 -0.000058 0.011312 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112958362212 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000832321 0.001127818 0.002184304 2 1 -0.000044370 -0.000749999 0.000152093 3 6 0.001375786 0.000635591 0.001631232 4 1 0.000177371 -0.000457651 -0.000078548 5 6 0.026738283 -0.004859733 -0.000868602 6 1 0.001452304 0.001453419 -0.001261877 7 1 0.000372676 0.000466354 -0.000957511 8 6 -0.026893204 -0.002692544 0.005844528 9 1 -0.001086763 0.000095539 -0.000158709 10 1 -0.000721840 0.000790012 0.000448202 11 6 -0.001000543 0.003454040 -0.005126512 12 1 -0.000036890 -0.000250468 0.000428545 13 1 -0.000094173 -0.000948997 0.000076098 14 6 0.001478256 0.003400832 -0.003078220 15 1 -0.000846580 -0.001286633 0.000206801 16 1 -0.000037991 -0.000177580 0.000558176 ------------------------------------------------------------------- Cartesian Forces: Max 0.026893204 RMS 0.005759952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028160695 RMS 0.003164873 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09240 -0.00134 0.01113 0.01181 0.01651 Eigenvalues --- 0.01886 0.02090 0.02510 0.02814 0.03171 Eigenvalues --- 0.03439 0.03706 0.03967 0.04474 0.04833 Eigenvalues --- 0.05486 0.05856 0.05976 0.06366 0.07425 Eigenvalues --- 0.07659 0.07799 0.08570 0.10281 0.11148 Eigenvalues --- 0.11321 0.19133 0.20261 0.31723 0.36383 Eigenvalues --- 0.36483 0.39095 0.39212 0.39999 0.40608 Eigenvalues --- 0.40826 0.41615 0.41837 0.42146 0.58702 Eigenvalues --- 0.60787 0.94800 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.60789 -0.57566 0.16758 0.16359 0.16226 D17 D10 D7 A28 R8 1 -0.15081 -0.14574 -0.14295 0.13041 0.12440 RFO step: Lambda0=2.664458970D-05 Lambda=-3.40770755D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08161133 RMS(Int)= 0.00427878 Iteration 2 RMS(Cart)= 0.00481235 RMS(Int)= 0.00128839 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00128833 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08344 -0.00014 0.00000 -0.00085 -0.00085 2.08259 R2 2.63756 -0.00279 0.00000 0.00742 0.00877 2.64633 R3 2.61161 0.00082 0.00000 -0.00539 -0.00517 2.60644 R4 2.08279 -0.00027 0.00000 -0.00200 -0.00200 2.08079 R5 2.61387 0.00090 0.00000 -0.00282 -0.00169 2.61218 R6 2.07707 -0.00030 0.00000 0.00606 0.00606 2.08313 R7 2.07626 -0.00050 0.00000 0.00612 0.00612 2.08238 R8 2.66860 -0.02816 0.00000 -0.14625 -0.14730 2.52130 R9 3.97692 -0.00165 0.00000 0.02116 0.01983 3.99675 R10 2.07586 -0.00063 0.00000 0.00425 0.00425 2.08011 R11 2.07747 -0.00096 0.00000 0.00141 0.00141 2.07888 R12 4.02441 -0.00320 0.00000 0.01312 0.01333 4.03774 R13 2.07667 -0.00010 0.00000 -0.00038 -0.00038 2.07629 R14 2.07867 0.00058 0.00000 -0.00034 -0.00034 2.07833 R15 2.08059 0.00025 0.00000 0.00168 0.00168 2.08226 R16 2.07588 0.00001 0.00000 0.00124 0.00124 2.07712 A1 2.06403 0.00079 0.00000 -0.00082 0.00029 2.06432 A2 2.08335 0.00111 0.00000 0.00527 0.00595 2.08929 A3 2.12129 -0.00203 0.00000 -0.00360 -0.00548 2.11581 A4 2.06874 0.00056 0.00000 0.00152 0.00172 2.07047 A5 2.11215 -0.00169 0.00000 -0.00997 -0.01090 2.10124 A6 2.08732 0.00102 0.00000 0.00952 0.01023 2.09755 A7 2.02189 0.00051 0.00000 -0.02213 -0.02300 1.99889 A8 2.10013 -0.00150 0.00000 0.01208 0.01304 2.11317 A9 1.53786 0.00075 0.00000 0.02253 0.02552 1.56338 A10 2.08238 0.00022 0.00000 0.00207 0.00250 2.08489 A11 1.63139 -0.00048 0.00000 0.02824 0.03012 1.66151 A12 1.90332 0.00159 0.00000 -0.03292 -0.03847 1.86485 A13 2.09283 0.00014 0.00000 0.01857 0.01864 2.11147 A14 2.08585 -0.00127 0.00000 0.01905 0.01963 2.10548 A15 1.91243 0.00364 0.00000 0.04156 0.03604 1.94847 A16 2.02192 0.00053 0.00000 -0.03287 -0.03330 1.98862 A17 1.56283 -0.00120 0.00000 -0.07085 -0.06810 1.49473 A18 1.60606 -0.00111 0.00000 0.00854 0.00915 1.61521 A19 1.75039 -0.00119 0.00000 0.00983 0.00678 1.75717 A20 2.09730 -0.00099 0.00000 -0.00644 -0.00539 2.09191 A21 2.11690 0.00081 0.00000 0.00129 0.00047 2.11737 A22 1.76445 0.00164 0.00000 0.02835 0.02893 1.79337 A23 1.53858 0.00000 0.00000 -0.02623 -0.02450 1.51408 A24 2.00041 0.00009 0.00000 0.00026 0.00026 2.00067 A25 1.71599 -0.00048 0.00000 -0.02177 -0.02295 1.69304 A26 2.10982 0.00054 0.00000 0.00593 0.00566 2.11548 A27 2.10123 -0.00071 0.00000 0.00422 0.00488 2.10611 A28 1.55747 0.00015 0.00000 0.02669 0.02617 1.58364 A29 1.77625 0.00128 0.00000 0.01601 0.01742 1.79368 A30 2.00579 -0.00015 0.00000 -0.01762 -0.01800 1.98779 D1 -0.02851 0.00023 0.00000 -0.01788 -0.01687 -0.04538 D2 2.92725 -0.00034 0.00000 -0.01028 -0.00923 2.91803 D3 -2.98661 0.00097 0.00000 -0.02379 -0.02230 -3.00891 D4 -0.03085 0.00040 0.00000 -0.01618 -0.01465 -0.04550 D5 -1.92231 -0.00090 0.00000 -0.04968 -0.04866 -1.97097 D6 -0.01335 -0.00009 0.00000 -0.01088 -0.01076 -0.02411 D7 2.71798 -0.00034 0.00000 -0.02482 -0.02378 2.69420 D8 1.03381 -0.00168 0.00000 -0.04434 -0.04376 0.99005 D9 2.94277 -0.00087 0.00000 -0.00554 -0.00586 2.93691 D10 -0.60909 -0.00113 0.00000 -0.01948 -0.01888 -0.62797 D11 -1.06052 0.00156 0.00000 -0.01007 -0.00841 -1.06893 D12 0.58211 0.00155 0.00000 0.00928 0.00944 0.59154 D13 -2.96210 0.00058 0.00000 -0.01639 -0.01582 -2.97792 D14 1.89330 0.00093 0.00000 -0.00325 -0.00159 1.89171 D15 -2.74727 0.00092 0.00000 0.01610 0.01626 -2.73100 D16 -0.00829 -0.00005 0.00000 -0.00957 -0.00899 -0.01728 D17 2.61904 -0.00182 0.00000 -0.13011 -0.12880 2.49025 D18 -0.07974 -0.00045 0.00000 -0.13396 -0.13359 -0.21333 D19 -1.89729 -0.00086 0.00000 -0.18238 -0.18154 -2.07884 D20 -0.08951 0.00006 0.00000 -0.10391 -0.10398 -0.19350 D21 -2.78829 0.00144 0.00000 -0.10776 -0.10878 -2.89707 D22 1.67734 0.00102 0.00000 -0.15618 -0.15673 1.52061 D23 -1.93097 -0.00052 0.00000 -0.11813 -0.11684 -2.04780 D24 1.65344 0.00085 0.00000 -0.12198 -0.12163 1.53181 D25 -0.16412 0.00044 0.00000 -0.17040 -0.16958 -0.33370 D26 -3.11727 -0.00004 0.00000 0.16217 0.16147 -2.95580 D27 1.05195 -0.00057 0.00000 0.15341 0.15350 1.20544 D28 -0.96082 -0.00056 0.00000 0.16414 0.16397 -0.79685 D29 -1.09645 0.00052 0.00000 0.14095 0.14069 -0.95575 D30 3.07277 -0.00002 0.00000 0.13219 0.13272 -3.07769 D31 1.06000 -0.00001 0.00000 0.14293 0.14319 1.20320 D32 1.04459 0.00101 0.00000 0.14625 0.14501 1.18960 D33 -1.06937 0.00047 0.00000 0.13749 0.13703 -0.93234 D34 -3.08214 0.00048 0.00000 0.14822 0.14751 -2.93463 D35 -0.76408 -0.00167 0.00000 0.15027 0.15211 -0.61197 D36 -2.92452 -0.00075 0.00000 0.14379 0.14481 -2.77971 D37 1.35624 -0.00094 0.00000 0.14724 0.14835 1.50459 D38 1.36109 -0.00124 0.00000 0.14985 0.15058 1.51167 D39 -0.79934 -0.00032 0.00000 0.14337 0.14328 -0.65607 D40 -2.80178 -0.00051 0.00000 0.14682 0.14682 -2.65495 D41 -2.90017 -0.00076 0.00000 0.11452 0.11530 -2.78487 D42 1.22258 0.00016 0.00000 0.10804 0.10800 1.33058 D43 -0.77985 -0.00003 0.00000 0.11150 0.11154 -0.66831 Item Value Threshold Converged? Maximum Force 0.028161 0.000450 NO RMS Force 0.003165 0.000300 NO Maximum Displacement 0.303731 0.001800 NO RMS Displacement 0.082029 0.001200 NO Predicted change in Energy=-2.560629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.813109 1.017562 1.225559 2 1 0 -1.334955 1.391937 2.145201 3 6 0 -3.209515 0.915830 1.198020 4 1 0 -3.775135 1.171193 2.107579 5 6 0 -3.240152 2.486808 -0.953263 6 1 0 -3.968613 2.302386 -1.759795 7 1 0 -3.598593 3.160512 -0.158321 8 6 0 -1.929030 2.365041 -1.168355 9 1 0 -1.211084 3.052681 -0.695753 10 1 0 -1.553369 1.889139 -2.086294 11 6 0 -1.062118 0.862478 0.079113 12 1 0 0.002529 1.133991 0.081707 13 1 0 -1.348951 0.139831 -0.698757 14 6 0 -3.872211 0.709193 0.002649 15 1 0 -3.425059 0.101506 -0.800422 16 1 0 -4.967732 0.780917 -0.050789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102057 0.000000 3 C 1.400377 2.153556 0.000000 4 H 2.156643 2.450433 1.101106 0.000000 5 C 2.990385 3.798552 2.664007 3.374286 0.000000 6 H 3.899911 4.797298 3.353720 4.034057 1.102343 7 H 3.113729 3.682136 2.651346 3.020407 1.101948 8 C 2.749539 3.504213 3.056074 3.945266 1.334216 9 H 2.862793 3.293089 3.485145 4.239461 2.122178 10 H 3.434455 4.266200 3.804848 4.800027 2.118065 11 C 1.379267 2.150230 2.422006 3.401535 2.906558 12 H 2.149068 2.472531 3.407488 4.286757 3.662821 13 H 2.165374 3.107420 2.767965 3.850402 3.024849 14 C 2.414643 3.390330 1.382309 2.157219 2.114990 15 H 2.746296 3.835420 2.168722 3.118213 2.397335 16 H 3.411262 4.288681 2.160799 2.496629 2.590185 6 7 8 9 10 6 H 0.000000 7 H 1.854188 0.000000 8 C 2.124529 2.107222 0.000000 9 H 3.049441 2.449624 1.100748 0.000000 10 H 2.471998 3.084867 1.100097 1.845153 0.000000 11 C 3.728623 3.430895 2.136682 2.328003 2.446292 12 H 4.530589 4.139140 2.609417 2.399723 2.773318 13 H 3.558802 3.804927 2.347035 2.916113 2.242126 14 C 2.377765 2.471789 2.808744 3.614042 3.336613 15 H 2.461649 3.130483 2.738078 3.690809 2.890038 16 H 2.496759 2.747467 3.604458 4.437262 4.126658 11 12 13 14 15 11 C 0.000000 12 H 1.098726 0.000000 13 H 1.099806 1.850399 0.000000 14 C 2.815310 3.898758 2.680109 0.000000 15 H 2.633658 3.686806 2.078949 1.101886 0.000000 16 H 3.908625 4.984547 3.731812 1.099166 1.844827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298236 0.595054 -0.321247 2 1 0 -1.904606 1.031810 -1.131241 3 6 0 -1.201820 -0.799804 -0.242935 4 1 0 -1.768295 -1.409122 -0.964233 5 6 0 1.449955 -0.582569 -0.376457 6 1 0 2.088731 -1.264201 0.208781 7 1 0 1.187902 -0.951109 -1.381343 8 6 0 1.441754 0.729805 -0.136164 9 1 0 1.356513 1.455939 -0.959031 10 1 0 1.912530 1.136529 0.771117 11 6 0 -0.496823 1.411578 0.449080 12 1 0 -0.449274 2.488659 0.237338 13 1 0 -0.216101 1.133390 1.475422 14 6 0 -0.257222 -1.390680 0.575219 15 1 0 0.039402 -0.929056 1.530766 16 1 0 -0.072450 -2.473150 0.527447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4365341 3.8658123 2.4891516 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5889571006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 0.000508 -0.002328 -0.042501 Ang= 4.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116207910086 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003569102 0.000533453 -0.001438895 2 1 -0.000122262 0.000041791 -0.000060137 3 6 -0.003496184 -0.001427620 -0.004366562 4 1 -0.000132314 0.000423705 -0.000373282 5 6 -0.052439062 0.010510236 0.004493718 6 1 -0.001548516 -0.003763186 0.001746949 7 1 -0.002786415 -0.000181115 0.000284819 8 6 0.054688289 0.003406556 -0.013847005 9 1 0.001626269 -0.000013101 0.002141522 10 1 0.001147951 -0.000733512 -0.001632774 11 6 0.001849009 -0.007005784 0.006836944 12 1 0.000087190 0.000416272 -0.000504475 13 1 -0.000404310 0.000124987 -0.000818998 14 6 -0.002563038 -0.005764460 0.007044345 15 1 0.000222963 0.002110693 -0.000484606 16 1 0.000301326 0.001321085 0.000978437 ------------------------------------------------------------------- Cartesian Forces: Max 0.054688289 RMS 0.011511019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056625131 RMS 0.006353662 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09235 -0.01399 0.01122 0.01182 0.01660 Eigenvalues --- 0.01885 0.02110 0.02512 0.02820 0.03180 Eigenvalues --- 0.03441 0.03711 0.04021 0.04492 0.04902 Eigenvalues --- 0.05490 0.05887 0.06009 0.06354 0.07457 Eigenvalues --- 0.07671 0.07783 0.08608 0.10265 0.11154 Eigenvalues --- 0.11332 0.19136 0.20300 0.35056 0.36383 Eigenvalues --- 0.36523 0.39095 0.39212 0.40005 0.40630 Eigenvalues --- 0.40824 0.41795 0.42135 0.42912 0.58709 Eigenvalues --- 0.60887 0.94514 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.60484 -0.57729 0.17323 0.16396 0.16080 D10 D17 D7 A28 D22 1 -0.14738 -0.14533 -0.14267 0.12928 0.12218 RFO step: Lambda0=6.733732637D-05 Lambda=-1.70816989D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08291745 RMS(Int)= 0.00573442 Iteration 2 RMS(Cart)= 0.00527399 RMS(Int)= 0.00137358 Iteration 3 RMS(Cart)= 0.00002697 RMS(Int)= 0.00137330 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00137330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08259 -0.00009 0.00000 0.00057 0.00057 2.08316 R2 2.64633 0.00659 0.00000 -0.00534 -0.00550 2.64083 R3 2.60644 0.00084 0.00000 0.00942 0.00978 2.61621 R4 2.08079 -0.00014 0.00000 0.00035 0.00035 2.08113 R5 2.61218 -0.00314 0.00000 0.00362 0.00310 2.61529 R6 2.08313 0.00037 0.00000 -0.00984 -0.00984 2.07328 R7 2.08238 0.00100 0.00000 -0.00540 -0.00540 2.07698 R8 2.52130 0.05663 0.00000 0.23934 0.23930 2.76060 R9 3.99675 0.00345 0.00000 -0.05870 -0.05869 3.93806 R10 2.08011 0.00197 0.00000 -0.00532 -0.00532 2.07479 R11 2.07888 0.00207 0.00000 -0.00366 -0.00366 2.07523 R12 4.03774 0.00619 0.00000 0.03504 0.03525 4.07299 R13 2.07629 0.00019 0.00000 0.00085 0.00085 2.07714 R14 2.07833 0.00060 0.00000 0.00184 0.00184 2.08017 R15 2.08226 -0.00072 0.00000 -0.00086 -0.00086 2.08140 R16 2.07712 -0.00026 0.00000 -0.00196 -0.00196 2.07516 A1 2.06432 -0.00180 0.00000 -0.00254 -0.00335 2.06097 A2 2.08929 -0.00179 0.00000 -0.00539 -0.00564 2.08366 A3 2.11581 0.00390 0.00000 0.01087 0.01163 2.12743 A4 2.07047 -0.00108 0.00000 0.00228 0.00244 2.07290 A5 2.10124 0.00342 0.00000 0.00619 0.00560 2.10684 A6 2.09755 -0.00211 0.00000 -0.00745 -0.00733 2.09022 A7 1.99889 -0.00116 0.00000 0.00650 0.00638 2.00528 A8 2.11317 0.00264 0.00000 0.01254 0.01175 2.12492 A9 1.56338 -0.00085 0.00000 -0.02936 -0.02657 1.53681 A10 2.08489 -0.00016 0.00000 -0.00964 -0.00855 2.07634 A11 1.66151 -0.00040 0.00000 0.02637 0.02761 1.68912 A12 1.86485 -0.00183 0.00000 -0.01649 -0.02114 1.84370 A13 2.11147 -0.00044 0.00000 -0.00538 -0.00459 2.10689 A14 2.10548 0.00199 0.00000 -0.02845 -0.02770 2.07778 A15 1.94847 -0.00801 0.00000 -0.07259 -0.07637 1.87210 A16 1.98862 -0.00046 0.00000 0.03569 0.03439 2.02301 A17 1.49473 0.00340 0.00000 0.01902 0.02038 1.51511 A18 1.61521 0.00242 0.00000 0.06414 0.06404 1.67925 A19 1.75717 0.00235 0.00000 0.03010 0.02992 1.78709 A20 2.09191 0.00078 0.00000 -0.01345 -0.01403 2.07788 A21 2.11737 -0.00082 0.00000 0.00710 0.00773 2.12511 A22 1.79337 -0.00261 0.00000 -0.02606 -0.02400 1.76937 A23 1.51408 0.00002 0.00000 -0.00270 -0.00471 1.50937 A24 2.00067 0.00002 0.00000 0.00591 0.00592 2.00659 A25 1.69304 0.00098 0.00000 -0.01767 -0.02291 1.67013 A26 2.11548 -0.00131 0.00000 -0.01428 -0.01363 2.10185 A27 2.10611 0.00115 0.00000 0.00648 0.00667 2.11278 A28 1.58364 0.00012 0.00000 0.00531 0.00598 1.58963 A29 1.79368 -0.00239 0.00000 -0.00369 -0.00058 1.79310 A30 1.98779 0.00059 0.00000 0.01430 0.01396 2.00175 D1 -0.04538 -0.00020 0.00000 -0.01313 -0.01376 -0.05915 D2 2.91803 0.00106 0.00000 -0.00749 -0.01000 2.90803 D3 -3.00891 -0.00200 0.00000 -0.03145 -0.03100 -3.03991 D4 -0.04550 -0.00073 0.00000 -0.02580 -0.02724 -0.07274 D5 -1.97097 0.00109 0.00000 -0.02435 -0.02669 -1.99766 D6 -0.02411 -0.00017 0.00000 -0.04137 -0.04185 -0.06596 D7 2.69420 -0.00021 0.00000 -0.04127 -0.04162 2.65258 D8 0.99005 0.00292 0.00000 -0.00545 -0.00898 0.98107 D9 2.93691 0.00166 0.00000 -0.02248 -0.02413 2.91278 D10 -0.62797 0.00162 0.00000 -0.02238 -0.02390 -0.65187 D11 -1.06893 -0.00313 0.00000 -0.02329 -0.02070 -1.08963 D12 0.59154 -0.00262 0.00000 -0.03049 -0.02981 0.56173 D13 -2.97792 -0.00128 0.00000 -0.00915 -0.00681 -2.98472 D14 1.89171 -0.00173 0.00000 -0.01653 -0.01588 1.87583 D15 -2.73100 -0.00122 0.00000 -0.02373 -0.02499 -2.75600 D16 -0.01728 0.00012 0.00000 -0.00239 -0.00199 -0.01927 D17 2.49025 0.00364 0.00000 -0.08535 -0.08456 2.40568 D18 -0.21333 0.00083 0.00000 -0.09896 -0.09841 -0.31174 D19 -2.07884 0.00241 0.00000 -0.11211 -0.11076 -2.18960 D20 -0.19350 0.00065 0.00000 -0.11045 -0.11082 -0.30432 D21 -2.89707 -0.00216 0.00000 -0.12406 -0.12467 -3.02174 D22 1.52061 -0.00059 0.00000 -0.13721 -0.13702 1.38358 D23 -2.04780 0.00246 0.00000 -0.12750 -0.12681 -2.17462 D24 1.53181 -0.00035 0.00000 -0.14111 -0.14066 1.39115 D25 -0.33370 0.00123 0.00000 -0.15426 -0.15301 -0.48671 D26 -2.95580 -0.00101 0.00000 0.12795 0.12878 -2.82702 D27 1.20544 0.00021 0.00000 0.14319 0.14367 1.34911 D28 -0.79685 -0.00015 0.00000 0.12751 0.12779 -0.66907 D29 -0.95575 -0.00227 0.00000 0.13252 0.13309 -0.82266 D30 -3.07769 -0.00106 0.00000 0.14777 0.14798 -2.92971 D31 1.20320 -0.00141 0.00000 0.13209 0.13210 1.33529 D32 1.18960 -0.00317 0.00000 0.12808 0.12862 1.31823 D33 -0.93234 -0.00195 0.00000 0.14332 0.14352 -0.78882 D34 -2.93463 -0.00231 0.00000 0.12764 0.12763 -2.80700 D35 -0.61197 0.00149 0.00000 0.13955 0.13750 -0.47447 D36 -2.77971 0.00070 0.00000 0.15212 0.15040 -2.62931 D37 1.50459 0.00078 0.00000 0.14773 0.14612 1.65071 D38 1.51167 0.00119 0.00000 0.13041 0.12961 1.64128 D39 -0.65607 0.00040 0.00000 0.14298 0.14251 -0.51355 D40 -2.65495 0.00048 0.00000 0.13859 0.13823 -2.51672 D41 -2.78487 0.00063 0.00000 0.16241 0.16287 -2.62200 D42 1.33058 -0.00017 0.00000 0.17498 0.17577 1.50635 D43 -0.66831 -0.00008 0.00000 0.17059 0.17148 -0.49682 Item Value Threshold Converged? Maximum Force 0.056625 0.000450 NO RMS Force 0.006354 0.000300 NO Maximum Displacement 0.335492 0.001800 NO RMS Displacement 0.085480 0.001200 NO Predicted change in Energy=-1.250125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.840921 1.033181 1.235284 2 1 0 -1.393255 1.412375 2.168562 3 6 0 -3.231410 0.906645 1.176587 4 1 0 -3.822838 1.134436 2.077232 5 6 0 -3.277560 2.510944 -0.885987 6 1 0 -4.081817 2.385492 -1.621608 7 1 0 -3.530897 3.149244 -0.027852 8 6 0 -1.872749 2.333075 -1.245076 9 1 0 -1.106777 3.026266 -0.873288 10 1 0 -1.622498 1.790781 -2.166625 11 6 0 -1.044430 0.879175 0.113427 12 1 0 0.006713 1.197550 0.157271 13 1 0 -1.270730 0.128480 -0.659205 14 6 0 -3.872365 0.704876 -0.033283 15 1 0 -3.378620 0.138205 -0.838421 16 1 0 -4.966941 0.750278 -0.108940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102361 0.000000 3 C 1.397468 2.149090 0.000000 4 H 2.155719 2.447134 1.101289 0.000000 5 C 2.957618 3.753363 2.613450 3.312517 0.000000 6 H 3.874556 4.747705 3.277205 3.913262 1.097134 7 H 2.988186 3.522849 2.563127 2.928491 1.099092 8 C 2.800522 3.567987 3.121716 4.034515 1.460847 9 H 2.992896 3.455368 3.634398 4.434138 2.231147 10 H 3.492084 4.357705 3.814100 4.825206 2.213120 11 C 1.384441 2.151641 2.431860 3.411926 2.940811 12 H 2.145431 2.459949 3.407208 4.284354 3.687796 13 H 2.175475 3.108001 2.796415 3.874699 3.123288 14 C 2.417397 3.390377 1.383950 2.154355 2.083934 15 H 2.732353 3.821927 2.161579 3.113011 2.375366 16 H 3.414524 4.289128 2.165433 2.497178 2.560811 6 7 8 9 10 6 H 0.000000 7 H 1.851185 0.000000 8 C 2.241540 2.212966 0.000000 9 H 3.133917 2.570261 1.097932 0.000000 10 H 2.588238 3.172028 1.098163 1.861481 0.000000 11 C 3.808550 3.369821 2.155335 2.363788 2.522662 12 H 4.614291 4.044510 2.605450 2.376155 2.899438 13 H 3.731290 3.825177 2.359218 2.910306 2.271409 14 C 2.321878 2.468110 2.849199 3.707147 3.285155 15 H 2.481565 3.121949 2.692669 3.674695 2.753016 16 H 2.396984 2.797112 3.656511 4.545901 4.062267 11 12 13 14 15 11 C 0.000000 12 H 1.099175 0.000000 13 H 1.100780 1.855103 0.000000 14 C 2.837097 3.914879 2.737245 0.000000 15 H 2.627450 3.684303 2.115517 1.101429 0.000000 16 H 3.930923 5.000815 3.788324 1.098127 1.851902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220576 0.724231 -0.332067 2 1 0 -1.785336 1.199587 -1.150775 3 6 0 -1.284286 -0.666413 -0.209722 4 1 0 -1.936849 -1.229451 -0.895278 5 6 0 1.315596 -0.793310 -0.443447 6 1 0 1.840120 -1.620481 0.050888 7 1 0 0.931715 -1.023053 -1.447367 8 6 0 1.566143 0.600183 -0.083613 9 1 0 1.653338 1.372629 -0.858970 10 1 0 2.055163 0.823996 0.873846 11 6 0 -0.335620 1.484314 0.413455 12 1 0 -0.166504 2.533823 0.133963 13 1 0 -0.099781 1.238403 1.460176 14 6 0 -0.397285 -1.345486 0.607228 15 1 0 -0.011476 -0.874276 1.524975 16 1 0 -0.344223 -2.442287 0.597527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3183079 3.8594155 2.4616387 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9476086803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998180 0.003960 -0.004037 0.060037 Ang= 6.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.121417318472 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009169391 -0.000385618 0.003540962 2 1 0.000136277 -0.000348651 -0.000110150 3 6 0.010995080 -0.000148864 0.007528209 4 1 0.000138952 -0.000032915 0.000102550 5 6 0.057498979 -0.019310475 -0.011384467 6 1 0.004372749 0.000248386 -0.003751046 7 1 0.003043129 0.002147106 -0.002802242 8 6 -0.057923214 0.000452426 0.026965242 9 1 -0.004430831 0.000652610 0.000481897 10 1 -0.002454683 0.002157561 0.000963933 11 6 -0.003093316 0.007971163 -0.012574191 12 1 0.000316748 -0.001000403 -0.000600993 13 1 -0.000105072 -0.000657414 0.001449217 14 6 0.002302892 0.010381190 -0.011237531 15 1 -0.001387384 -0.001953415 -0.000178184 16 1 -0.000240916 -0.000172687 0.001606793 ------------------------------------------------------------------- Cartesian Forces: Max 0.057923214 RMS 0.013490347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068143507 RMS 0.007779785 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09299 -0.00762 0.01119 0.01181 0.01673 Eigenvalues --- 0.01885 0.02111 0.02506 0.02824 0.03171 Eigenvalues --- 0.03438 0.03709 0.04008 0.04486 0.04906 Eigenvalues --- 0.05461 0.05863 0.06013 0.06342 0.07450 Eigenvalues --- 0.07673 0.07751 0.08599 0.10299 0.11174 Eigenvalues --- 0.11361 0.19020 0.20187 0.36381 0.36429 Eigenvalues --- 0.37942 0.39095 0.39212 0.40013 0.40643 Eigenvalues --- 0.40809 0.41799 0.42137 0.47598 0.58614 Eigenvalues --- 0.61419 0.94317 Eigenvectors required to have negative eigenvalues: R9 R12 D12 D17 D21 1 -0.60662 -0.57067 0.15988 -0.15726 0.15643 D15 D10 D7 A28 R8 1 0.15634 -0.15166 -0.14798 0.13056 0.12463 RFO step: Lambda0=4.702390437D-04 Lambda=-1.10918906D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08615280 RMS(Int)= 0.00439886 Iteration 2 RMS(Cart)= 0.00511931 RMS(Int)= 0.00140170 Iteration 3 RMS(Cart)= 0.00001191 RMS(Int)= 0.00140164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 -0.00016 0.00000 -0.00040 -0.00040 2.08276 R2 2.64083 -0.01216 0.00000 -0.00069 -0.00016 2.64067 R3 2.61621 0.00087 0.00000 -0.00344 -0.00330 2.61291 R4 2.08113 0.00000 0.00000 0.00015 0.00015 2.08129 R5 2.61529 0.00617 0.00000 -0.00215 -0.00174 2.61354 R6 2.07328 -0.00072 0.00000 0.00422 0.00422 2.07751 R7 2.07698 -0.00164 0.00000 0.00156 0.00156 2.07854 R8 2.76060 -0.06814 0.00000 -0.10615 -0.10663 2.65397 R9 3.93806 -0.00720 0.00000 0.03113 0.03097 3.96904 R10 2.07479 -0.00252 0.00000 0.00212 0.00212 2.07691 R11 2.07523 -0.00243 0.00000 0.00199 0.00199 2.07722 R12 4.07299 -0.00938 0.00000 -0.02899 -0.02922 4.04378 R13 2.07714 -0.00001 0.00000 -0.00031 -0.00031 2.07683 R14 2.08017 -0.00055 0.00000 -0.00059 -0.00059 2.07958 R15 2.08140 0.00051 0.00000 -0.00015 -0.00015 2.08125 R16 2.07516 0.00012 0.00000 0.00077 0.00077 2.07593 A1 2.06097 0.00221 0.00000 0.00155 0.00149 2.06246 A2 2.08366 0.00196 0.00000 0.00138 0.00174 2.08539 A3 2.12743 -0.00452 0.00000 -0.00427 -0.00477 2.12267 A4 2.07290 0.00137 0.00000 -0.00245 -0.00237 2.07054 A5 2.10684 -0.00409 0.00000 0.00136 0.00091 2.10775 A6 2.09022 0.00241 0.00000 0.00090 0.00104 2.09126 A7 2.00528 0.00266 0.00000 0.00355 0.00317 2.00845 A8 2.12492 -0.00346 0.00000 -0.01165 -0.01210 2.11282 A9 1.53681 0.00071 0.00000 0.00767 0.01104 1.54785 A10 2.07634 -0.00086 0.00000 0.00256 0.00385 2.08019 A11 1.68912 0.00070 0.00000 -0.03676 -0.03514 1.65398 A12 1.84370 0.00279 0.00000 0.03980 0.03401 1.87772 A13 2.10689 -0.00030 0.00000 -0.00317 -0.00341 2.10348 A14 2.07778 -0.00349 0.00000 0.00778 0.00887 2.08665 A15 1.87210 0.00937 0.00000 0.04737 0.04167 1.91378 A16 2.02301 0.00221 0.00000 -0.00864 -0.00901 2.01401 A17 1.51511 -0.00246 0.00000 0.00791 0.01080 1.52591 A18 1.67925 -0.00300 0.00000 -0.04959 -0.04804 1.63121 A19 1.78709 -0.00294 0.00000 -0.01944 -0.02131 1.76578 A20 2.07788 -0.00079 0.00000 0.00763 0.00778 2.08566 A21 2.12511 0.00104 0.00000 -0.00378 -0.00361 2.12150 A22 1.76937 0.00281 0.00000 0.00345 0.00564 1.77501 A23 1.50937 0.00042 0.00000 0.01391 0.01314 1.52251 A24 2.00659 -0.00023 0.00000 -0.00288 -0.00296 2.00363 A25 1.67013 0.00101 0.00000 0.03143 0.02724 1.69737 A26 2.10185 0.00104 0.00000 0.00544 0.00597 2.10782 A27 2.11278 -0.00180 0.00000 -0.00759 -0.00729 2.10550 A28 1.58963 -0.00137 0.00000 -0.01396 -0.01354 1.57609 A29 1.79310 0.00230 0.00000 -0.00952 -0.00686 1.78624 A30 2.00175 0.00005 0.00000 -0.00135 -0.00173 2.00002 D1 -0.05915 0.00065 0.00000 0.01848 0.01813 -0.04101 D2 2.90803 -0.00110 0.00000 0.01736 0.01554 2.92357 D3 -3.03991 0.00296 0.00000 0.02796 0.02862 -3.01130 D4 -0.07274 0.00121 0.00000 0.02684 0.02602 -0.04672 D5 -1.99766 -0.00098 0.00000 0.03462 0.03279 -1.96487 D6 -0.06596 0.00013 0.00000 0.02910 0.02864 -0.03732 D7 2.65258 0.00011 0.00000 0.03117 0.03135 2.68393 D8 0.98107 -0.00331 0.00000 0.02503 0.02214 1.00321 D9 2.91278 -0.00220 0.00000 0.01951 0.01799 2.93077 D10 -0.65187 -0.00222 0.00000 0.02158 0.02071 -0.63117 D11 -1.08963 0.00426 0.00000 0.01410 0.01642 -1.07321 D12 0.56173 0.00341 0.00000 0.01736 0.01792 0.57965 D13 -2.98472 0.00136 0.00000 0.00691 0.00883 -2.97589 D14 1.87583 0.00238 0.00000 0.01264 0.01345 1.88928 D15 -2.75600 0.00153 0.00000 0.01590 0.01496 -2.74104 D16 -0.01927 -0.00052 0.00000 0.00545 0.00587 -0.01340 D17 2.40568 -0.00359 0.00000 0.09875 0.10020 2.50588 D18 -0.31174 0.00012 0.00000 0.11152 0.11170 -0.20004 D19 -2.18960 -0.00076 0.00000 0.13730 0.13892 -2.05067 D20 -0.30432 0.00019 0.00000 0.11261 0.11262 -0.19170 D21 -3.02174 0.00390 0.00000 0.12538 0.12412 -2.89762 D22 1.38358 0.00302 0.00000 0.15116 0.15135 1.53494 D23 -2.17462 -0.00213 0.00000 0.13027 0.13159 -2.04303 D24 1.39115 0.00158 0.00000 0.14304 0.14309 1.53424 D25 -0.48671 0.00070 0.00000 0.16882 0.17032 -0.31639 D26 -2.82702 -0.00125 0.00000 -0.14951 -0.14890 -2.97593 D27 1.34911 -0.00221 0.00000 -0.15577 -0.15528 1.19383 D28 -0.66907 -0.00220 0.00000 -0.14951 -0.14927 -0.81833 D29 -0.82266 0.00153 0.00000 -0.14570 -0.14518 -0.96784 D30 -2.92971 0.00057 0.00000 -0.15196 -0.15156 -3.08127 D31 1.33529 0.00058 0.00000 -0.14570 -0.14554 1.18975 D32 1.31823 0.00177 0.00000 -0.14517 -0.14512 1.17310 D33 -0.78882 0.00081 0.00000 -0.15144 -0.15150 -0.94032 D34 -2.80700 0.00082 0.00000 -0.14518 -0.14549 -2.95249 D35 -0.47447 -0.00279 0.00000 -0.15170 -0.15238 -0.62685 D36 -2.62931 -0.00190 0.00000 -0.15392 -0.15487 -2.78418 D37 1.65071 -0.00182 0.00000 -0.15375 -0.15466 1.49605 D38 1.64128 -0.00276 0.00000 -0.14660 -0.14608 1.49521 D39 -0.51355 -0.00187 0.00000 -0.14881 -0.14858 -0.66213 D40 -2.51672 -0.00179 0.00000 -0.14865 -0.14837 -2.66509 D41 -2.62200 -0.00074 0.00000 -0.15408 -0.15363 -2.77563 D42 1.50635 0.00015 0.00000 -0.15630 -0.15613 1.35022 D43 -0.49682 0.00023 0.00000 -0.15613 -0.15592 -0.65274 Item Value Threshold Converged? Maximum Force 0.068144 0.000450 NO RMS Force 0.007780 0.000300 NO Maximum Displacement 0.317271 0.001800 NO RMS Displacement 0.086037 0.001200 NO Predicted change in Energy=-7.693249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.816530 1.013137 1.223218 2 1 0 -1.336275 1.379847 2.144961 3 6 0 -3.210505 0.918870 1.198215 4 1 0 -3.773284 1.175764 2.109423 5 6 0 -3.266021 2.479587 -0.950873 6 1 0 -3.990993 2.269369 -1.750145 7 1 0 -3.629029 3.147779 -0.156167 8 6 0 -1.884359 2.375607 -1.180222 9 1 0 -1.185314 3.078313 -0.705396 10 1 0 -1.522140 1.901987 -2.103671 11 6 0 -1.058548 0.854238 0.077766 12 1 0 0.005513 1.128889 0.090529 13 1 0 -1.339280 0.131116 -0.702821 14 6 0 -3.884624 0.716138 0.007740 15 1 0 -3.436379 0.113905 -0.798089 16 1 0 -4.979328 0.796457 -0.036390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102148 0.000000 3 C 1.397383 2.149784 0.000000 4 H 2.154228 2.445798 1.101370 0.000000 5 C 2.996360 3.810188 2.656594 3.364919 0.000000 6 H 3.891953 4.796940 3.335541 4.017417 1.099369 7 H 3.121627 3.698310 2.641504 3.007083 1.099915 8 C 2.763593 3.514082 3.088317 3.978621 1.404422 9 H 2.895331 3.321462 3.519706 4.270889 2.179008 10 H 3.456141 4.284630 3.836606 4.831689 2.168799 11 C 1.382695 2.150975 2.427036 3.405995 2.927933 12 H 2.148539 2.466590 3.407910 4.284558 3.689422 13 H 2.171486 3.109534 2.781362 3.863209 3.047815 14 C 2.417149 3.391505 1.383028 2.154234 2.100323 15 H 2.741936 3.830743 2.164305 3.113627 2.376724 16 H 3.411284 4.286079 2.160548 2.490568 2.569946 6 7 8 9 10 6 H 0.000000 7 H 1.855637 0.000000 8 C 2.184949 2.165366 0.000000 9 H 3.101246 2.505639 1.099055 0.000000 10 H 2.520949 3.127900 1.099217 1.858056 0.000000 11 C 3.734044 3.452887 2.139874 2.361339 2.464014 12 H 4.545419 4.164933 2.596291 2.419053 2.783149 13 H 3.563789 3.826491 2.358550 2.951217 2.265348 14 C 2.348191 2.450524 2.857647 3.657145 3.383138 15 H 2.420751 3.107020 2.769492 3.723386 2.926789 16 H 2.466422 2.714105 3.657991 4.477609 4.177081 11 12 13 14 15 11 C 0.000000 12 H 1.099009 0.000000 13 H 1.100469 1.852949 0.000000 14 C 2.830314 3.912848 2.706644 0.000000 15 H 2.639943 3.696817 2.099333 1.101349 0.000000 16 H 3.922868 4.997525 3.759889 1.098534 1.851150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260853 0.667409 -0.319163 2 1 0 -1.845922 1.138434 -1.125736 3 6 0 -1.247603 -0.727785 -0.242101 4 1 0 -1.851104 -1.301915 -0.962640 5 6 0 1.405742 -0.698187 -0.370066 6 1 0 1.981816 -1.412119 0.235782 7 1 0 1.118573 -1.059365 -1.368514 8 6 0 1.497006 0.684594 -0.142052 9 1 0 1.462715 1.392285 -0.982242 10 1 0 1.998393 1.052766 0.764225 11 6 0 -0.413983 1.443990 0.449979 12 1 0 -0.307818 2.514494 0.225101 13 1 0 -0.148397 1.160041 1.479478 14 6 0 -0.341927 -1.382754 0.572472 15 1 0 -0.012028 -0.934409 1.522800 16 1 0 -0.226524 -2.473817 0.517329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3632470 3.8586273 2.4600963 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1480016435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999531 -0.002275 0.003867 -0.030307 Ang= -3.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113772176291 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005150 0.000228497 0.000884692 2 1 0.000112346 -0.000176281 0.000004730 3 6 0.003233125 -0.000311254 0.001645413 4 1 -0.000002419 0.000062866 -0.000001869 5 6 0.019290297 -0.004856225 -0.001754262 6 1 0.001818106 -0.000822568 -0.000937919 7 1 0.000408024 0.000932094 -0.001296199 8 6 -0.019025225 -0.000229342 0.006586012 9 1 -0.001553880 0.000060725 0.000588183 10 1 -0.000625358 0.000941007 0.000003622 11 6 -0.001435857 0.002128807 -0.003284629 12 1 0.000123175 -0.000354667 -0.000456979 13 1 -0.000245456 -0.000305023 0.000513041 14 6 0.000608486 0.002760625 -0.003158908 15 1 -0.000682842 -0.000392989 -0.000236347 16 1 -0.000017373 0.000333729 0.000901420 ------------------------------------------------------------------- Cartesian Forces: Max 0.019290297 RMS 0.004261409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021764661 RMS 0.002470743 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09530 0.00413 0.00808 0.01172 0.01659 Eigenvalues --- 0.01876 0.02025 0.02497 0.02817 0.03105 Eigenvalues --- 0.03401 0.03706 0.03855 0.04440 0.04684 Eigenvalues --- 0.05470 0.05821 0.05978 0.06359 0.07426 Eigenvalues --- 0.07675 0.07764 0.08592 0.10281 0.11163 Eigenvalues --- 0.11346 0.19163 0.20363 0.36381 0.36450 Eigenvalues --- 0.38866 0.39095 0.39217 0.40016 0.40660 Eigenvalues --- 0.40827 0.41801 0.42138 0.56149 0.58857 Eigenvalues --- 0.65147 0.95954 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 0.61309 0.56736 -0.15798 -0.15451 -0.15118 D10 D7 D17 R8 A28 1 0.15072 0.14971 0.14847 -0.13598 -0.12386 RFO step: Lambda0=2.129484632D-05 Lambda=-2.52008671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05386927 RMS(Int)= 0.00172310 Iteration 2 RMS(Cart)= 0.00203660 RMS(Int)= 0.00051725 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00051725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08276 -0.00001 0.00000 -0.00008 -0.00008 2.08268 R2 2.64067 -0.00350 0.00000 -0.00087 -0.00052 2.64015 R3 2.61291 -0.00020 0.00000 -0.00258 -0.00249 2.61043 R4 2.08129 0.00001 0.00000 0.00033 0.00033 2.08162 R5 2.61354 0.00130 0.00000 -0.00106 -0.00079 2.61275 R6 2.07751 -0.00036 0.00000 0.00224 0.00224 2.07975 R7 2.07854 -0.00050 0.00000 0.00029 0.00029 2.07883 R8 2.65397 -0.02176 0.00000 -0.05466 -0.05499 2.59898 R9 3.96904 -0.00224 0.00000 0.01045 0.01038 3.97942 R10 2.07691 -0.00070 0.00000 0.00099 0.00099 2.07790 R11 2.07722 -0.00061 0.00000 0.00179 0.00179 2.07901 R12 4.04378 -0.00254 0.00000 -0.02264 -0.02282 4.02095 R13 2.07683 0.00003 0.00000 0.00042 0.00042 2.07724 R14 2.07958 -0.00010 0.00000 -0.00022 -0.00022 2.07936 R15 2.08125 0.00011 0.00000 -0.00043 -0.00043 2.08082 R16 2.07593 0.00001 0.00000 -0.00009 -0.00009 2.07584 A1 2.06246 0.00073 0.00000 0.00249 0.00262 2.06508 A2 2.08539 0.00057 0.00000 0.00034 0.00060 2.08600 A3 2.12267 -0.00142 0.00000 -0.00300 -0.00343 2.11923 A4 2.07054 0.00049 0.00000 -0.00160 -0.00148 2.06905 A5 2.10775 -0.00131 0.00000 0.00231 0.00203 2.10978 A6 2.09126 0.00071 0.00000 -0.00117 -0.00107 2.09019 A7 2.00845 0.00083 0.00000 0.00109 0.00084 2.00928 A8 2.11282 -0.00122 0.00000 -0.01156 -0.01144 2.10138 A9 1.54785 -0.00012 0.00000 -0.00666 -0.00534 1.54251 A10 2.08019 -0.00012 0.00000 0.00892 0.00929 2.08948 A11 1.65398 0.00000 0.00000 -0.02161 -0.02109 1.63289 A12 1.87772 0.00136 0.00000 0.02942 0.02722 1.90494 A13 2.10348 -0.00009 0.00000 -0.00267 -0.00287 2.10060 A14 2.08665 -0.00111 0.00000 -0.00126 -0.00090 2.08575 A15 1.91378 0.00252 0.00000 0.01009 0.00771 1.92149 A16 2.01401 0.00072 0.00000 0.00154 0.00158 2.01559 A17 1.52591 -0.00051 0.00000 0.02013 0.02135 1.54726 A18 1.63121 -0.00083 0.00000 -0.02440 -0.02370 1.60751 A19 1.76578 -0.00075 0.00000 -0.01075 -0.01147 1.75431 A20 2.08566 -0.00036 0.00000 -0.00012 0.00003 2.08569 A21 2.12150 0.00044 0.00000 0.00252 0.00244 2.12393 A22 1.77501 0.00080 0.00000 -0.00628 -0.00564 1.76937 A23 1.52251 0.00003 0.00000 0.01454 0.01440 1.53691 A24 2.00363 -0.00007 0.00000 -0.00094 -0.00095 2.00268 A25 1.69737 0.00000 0.00000 0.01091 0.00950 1.70686 A26 2.10782 0.00036 0.00000 0.00114 0.00123 2.10905 A27 2.10550 -0.00056 0.00000 -0.00553 -0.00533 2.10017 A28 1.57609 -0.00045 0.00000 -0.00994 -0.00964 1.56645 A29 1.78624 0.00080 0.00000 -0.00317 -0.00239 1.78385 A30 2.00002 0.00008 0.00000 0.00513 0.00501 2.00503 D1 -0.04101 0.00023 0.00000 0.01877 0.01863 -0.02239 D2 2.92357 -0.00042 0.00000 0.01571 0.01515 2.93872 D3 -3.01130 0.00096 0.00000 0.01983 0.01991 -2.99138 D4 -0.04672 0.00031 0.00000 0.01676 0.01644 -0.03028 D5 -1.96487 -0.00036 0.00000 0.01668 0.01608 -1.94879 D6 -0.03732 -0.00004 0.00000 0.00166 0.00151 -0.03581 D7 2.68393 -0.00003 0.00000 0.00542 0.00550 2.68943 D8 1.00321 -0.00110 0.00000 0.01582 0.01497 1.01818 D9 2.93077 -0.00077 0.00000 0.00079 0.00039 2.93116 D10 -0.63117 -0.00076 0.00000 0.00456 0.00438 -0.62678 D11 -1.07321 0.00142 0.00000 0.01491 0.01547 -1.05774 D12 0.57965 0.00095 0.00000 0.01005 0.01012 0.58978 D13 -2.97589 0.00064 0.00000 0.01331 0.01385 -2.96204 D14 1.88928 0.00074 0.00000 0.01177 0.01192 1.90120 D15 -2.74104 0.00027 0.00000 0.00691 0.00657 -2.73447 D16 -0.01340 -0.00004 0.00000 0.01017 0.01029 -0.00311 D17 2.50588 -0.00078 0.00000 0.07194 0.07254 2.57842 D18 -0.20004 0.00029 0.00000 0.07779 0.07781 -0.12223 D19 -2.05067 0.00019 0.00000 0.10241 0.10298 -1.94769 D20 -0.19170 0.00032 0.00000 0.07556 0.07564 -0.11605 D21 -2.89762 0.00139 0.00000 0.08141 0.08091 -2.81671 D22 1.53494 0.00129 0.00000 0.10602 0.10608 1.64102 D23 -2.04303 -0.00053 0.00000 0.07831 0.07883 -1.96419 D24 1.53424 0.00054 0.00000 0.08416 0.08410 1.61834 D25 -0.31639 0.00043 0.00000 0.10878 0.10927 -0.20712 D26 -2.97593 -0.00066 0.00000 -0.10214 -0.10210 -3.07802 D27 1.19383 -0.00096 0.00000 -0.10270 -0.10261 1.09122 D28 -0.81833 -0.00102 0.00000 -0.10520 -0.10520 -0.92353 D29 -0.96784 0.00016 0.00000 -0.10189 -0.10174 -1.06959 D30 -3.08127 -0.00014 0.00000 -0.10244 -0.10226 3.09966 D31 1.18975 -0.00020 0.00000 -0.10494 -0.10484 1.08491 D32 1.17310 0.00044 0.00000 -0.09254 -0.09269 1.08041 D33 -0.94032 0.00014 0.00000 -0.09310 -0.09321 -1.03353 D34 -2.95249 0.00008 0.00000 -0.09560 -0.09579 -3.04828 D35 -0.62685 -0.00129 0.00000 -0.09911 -0.09893 -0.72577 D36 -2.78418 -0.00091 0.00000 -0.09254 -0.09264 -2.87683 D37 1.49605 -0.00088 0.00000 -0.09430 -0.09437 1.40168 D38 1.49521 -0.00116 0.00000 -0.09242 -0.09198 1.40322 D39 -0.66213 -0.00079 0.00000 -0.08585 -0.08570 -0.74783 D40 -2.66509 -0.00076 0.00000 -0.08761 -0.08743 -2.75251 D41 -2.77563 -0.00044 0.00000 -0.08944 -0.08924 -2.86488 D42 1.35022 -0.00007 0.00000 -0.08286 -0.08296 1.26725 D43 -0.65274 -0.00004 0.00000 -0.08463 -0.08469 -0.73743 Item Value Threshold Converged? Maximum Force 0.021765 0.000450 NO RMS Force 0.002471 0.000300 NO Maximum Displacement 0.183412 0.001800 NO RMS Displacement 0.053872 0.001200 NO Predicted change in Energy=-1.557434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804302 1.001008 1.212711 2 1 0 -1.301978 1.353542 2.128151 3 6 0 -3.199457 0.927307 1.208708 4 1 0 -3.743818 1.203168 2.125752 5 6 0 -3.251206 2.455024 -0.982037 6 1 0 -3.919360 2.179761 -1.812109 7 1 0 -3.687774 3.137206 -0.237601 8 6 0 -1.886077 2.402270 -1.140636 9 1 0 -1.236951 3.112455 -0.608338 10 1 0 -1.463772 1.973709 -2.061700 11 6 0 -1.071303 0.840500 0.052904 12 1 0 -0.002806 1.098564 0.047760 13 1 0 -1.377818 0.132078 -0.731291 14 6 0 -3.896055 0.725509 0.031577 15 1 0 -3.475717 0.102818 -0.773433 16 1 0 -4.988703 0.836085 0.007663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102107 0.000000 3 C 1.397106 2.151157 0.000000 4 H 2.153192 2.446467 1.101544 0.000000 5 C 3.004099 3.832234 2.671321 3.386467 0.000000 6 H 3.874592 4.801976 3.348468 4.060948 1.100554 7 H 3.195968 3.803980 2.685874 3.054354 1.100067 8 C 2.740158 3.482237 3.069186 3.944406 1.375323 9 H 2.845402 3.253671 3.453687 4.171931 2.151532 10 H 3.432764 4.238589 3.847483 4.829813 2.142955 11 C 1.381377 2.150134 2.423316 3.401554 2.903406 12 H 2.147560 2.465946 3.405246 4.280673 3.667774 13 H 2.171652 3.110327 2.777473 3.861073 2.994751 14 C 2.417934 3.394007 1.382609 2.153347 2.105816 15 H 2.746842 3.835185 2.164483 3.112543 2.372086 16 H 3.408775 4.284410 2.156903 2.484108 2.572812 6 7 8 9 10 6 H 0.000000 7 H 1.857259 0.000000 8 C 2.152818 2.145161 0.000000 9 H 3.084526 2.478828 1.099576 0.000000 10 H 2.476826 3.102780 1.100165 1.860228 0.000000 11 C 3.658322 3.493590 2.127797 2.372016 2.430996 12 H 4.468500 4.220957 2.580435 2.451395 2.711110 13 H 3.438111 3.822358 2.362130 2.986236 2.273538 14 C 2.348312 2.435594 2.868034 3.630128 3.443226 15 H 2.364182 3.088624 2.819446 3.754630 3.034433 16 H 2.502105 2.654756 3.660302 4.431361 4.242828 11 12 13 14 15 11 C 0.000000 12 H 1.099230 0.000000 13 H 1.100352 1.852477 0.000000 14 C 2.827172 3.911115 2.697341 0.000000 15 H 2.647304 3.704994 2.098527 1.101122 0.000000 16 H 3.917664 4.992962 3.752355 1.098489 1.853892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.239674 0.709512 -0.307216 2 1 0 -1.812799 1.217061 -1.100036 3 6 0 -1.267729 -0.686489 -0.259277 4 1 0 -1.877524 -1.226537 -1.000828 5 6 0 1.402503 -0.719852 -0.327882 6 1 0 1.948041 -1.392144 0.351552 7 1 0 1.159875 -1.146931 -1.312201 8 6 0 1.496802 0.644357 -0.181058 9 1 0 1.439483 1.303091 -1.059609 10 1 0 2.026641 1.060361 0.688755 11 6 0 -0.364977 1.439515 0.473940 12 1 0 -0.225578 2.511288 0.273496 13 1 0 -0.098719 1.123203 1.493659 14 6 0 -0.391888 -1.386514 0.549720 15 1 0 -0.065828 -0.974930 1.517581 16 1 0 -0.303812 -2.477640 0.458269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3882940 3.8716560 2.4672495 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3314343336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.001911 0.001155 0.012996 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112413505551 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273228 -0.000246682 0.000522594 2 1 -0.000071684 0.000088080 -0.000026230 3 6 -0.000271135 -0.000351016 0.000087570 4 1 -0.000009894 0.000035025 0.000016045 5 6 -0.009294196 0.000663254 -0.000232617 6 1 -0.000077760 -0.000305678 -0.000385517 7 1 -0.000642426 0.000280283 -0.000309458 8 6 0.008295459 0.000150756 -0.000554234 9 1 0.000252338 -0.000218685 0.000423849 10 1 0.000992951 0.000496419 -0.000041609 11 6 0.000913498 0.000049319 -0.000302066 12 1 0.000204153 -0.000504517 -0.000406069 13 1 -0.000513023 0.000002286 0.000258045 14 6 0.000628092 -0.000197759 0.000936007 15 1 -0.000641463 -0.000096438 -0.000303125 16 1 -0.000038138 0.000155351 0.000316815 ------------------------------------------------------------------- Cartesian Forces: Max 0.009294196 RMS 0.001840950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009339471 RMS 0.001057051 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09467 0.00130 0.01035 0.01181 0.01659 Eigenvalues --- 0.01880 0.02052 0.02493 0.02825 0.03129 Eigenvalues --- 0.03420 0.03705 0.03869 0.04457 0.04694 Eigenvalues --- 0.05472 0.05834 0.05997 0.06366 0.07425 Eigenvalues --- 0.07665 0.07776 0.08592 0.10352 0.11162 Eigenvalues --- 0.11339 0.19214 0.20410 0.36382 0.36448 Eigenvalues --- 0.38754 0.39096 0.39216 0.40016 0.40661 Eigenvalues --- 0.40833 0.41799 0.42139 0.55027 0.58875 Eigenvalues --- 0.64130 0.96075 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.61576 -0.56767 0.16098 0.15487 0.15072 D17 D10 D7 R8 A28 1 -0.14711 -0.14588 -0.14116 0.13939 0.12365 RFO step: Lambda0=9.261438641D-07 Lambda=-1.23792537D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06820397 RMS(Int)= 0.00259171 Iteration 2 RMS(Cart)= 0.00315228 RMS(Int)= 0.00072888 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00072887 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08268 -0.00003 0.00000 -0.00048 -0.00048 2.08220 R2 2.64015 0.00094 0.00000 0.00159 0.00191 2.64206 R3 2.61043 0.00089 0.00000 0.00304 0.00303 2.61346 R4 2.08162 0.00003 0.00000 0.00022 0.00022 2.08184 R5 2.61275 0.00027 0.00000 -0.00034 -0.00001 2.61274 R6 2.07975 0.00041 0.00000 0.00065 0.00065 2.08039 R7 2.07883 0.00022 0.00000 0.00043 0.00043 2.07926 R8 2.59898 0.00934 0.00000 0.01912 0.01881 2.61779 R9 3.97942 0.00074 0.00000 -0.00655 -0.00660 3.97281 R10 2.07790 0.00021 0.00000 0.00141 0.00141 2.07930 R11 2.07901 0.00022 0.00000 -0.00081 -0.00081 2.07820 R12 4.02095 0.00039 0.00000 -0.01399 -0.01416 4.00679 R13 2.07724 0.00008 0.00000 -0.00117 -0.00117 2.07607 R14 2.07936 -0.00004 0.00000 0.00131 0.00131 2.08067 R15 2.08082 0.00003 0.00000 0.00048 0.00048 2.08130 R16 2.07584 0.00005 0.00000 0.00232 0.00232 2.07816 A1 2.06508 -0.00027 0.00000 0.00054 0.00051 2.06559 A2 2.08600 -0.00020 0.00000 0.00303 0.00310 2.08910 A3 2.11923 0.00050 0.00000 -0.00612 -0.00641 2.11282 A4 2.06905 -0.00012 0.00000 -0.00033 -0.00049 2.06856 A5 2.10978 0.00034 0.00000 -0.00031 -0.00023 2.10955 A6 2.09019 -0.00018 0.00000 0.00082 0.00081 2.09100 A7 2.00928 -0.00021 0.00000 -0.00387 -0.00374 2.00554 A8 2.10138 0.00034 0.00000 -0.00487 -0.00514 2.09624 A9 1.54251 0.00070 0.00000 0.04305 0.04451 1.58702 A10 2.08948 -0.00003 0.00000 0.00154 0.00185 2.09133 A11 1.63289 0.00030 0.00000 -0.02701 -0.02578 1.60711 A12 1.90494 -0.00118 0.00000 0.00093 -0.00237 1.90257 A13 2.10060 0.00006 0.00000 -0.00506 -0.00491 2.09569 A14 2.08575 0.00047 0.00000 0.02666 0.02694 2.11269 A15 1.92149 -0.00042 0.00000 0.01298 0.00963 1.93112 A16 2.01559 -0.00039 0.00000 -0.02379 -0.02387 1.99172 A17 1.54726 0.00013 0.00000 0.01127 0.01275 1.56000 A18 1.60751 -0.00010 0.00000 -0.02510 -0.02388 1.58363 A19 1.75431 0.00042 0.00000 -0.01777 -0.01954 1.73477 A20 2.08569 0.00021 0.00000 0.01815 0.01843 2.10412 A21 2.12393 -0.00031 0.00000 -0.01748 -0.01745 2.10649 A22 1.76937 -0.00018 0.00000 0.02359 0.02481 1.79418 A23 1.53691 -0.00006 0.00000 0.00264 0.00246 1.53937 A24 2.00268 0.00001 0.00000 -0.00462 -0.00477 1.99791 A25 1.70686 0.00070 0.00000 0.02455 0.02324 1.73011 A26 2.10905 -0.00011 0.00000 0.01219 0.01212 2.12117 A27 2.10017 0.00009 0.00000 -0.00573 -0.00571 2.09446 A28 1.56645 0.00010 0.00000 0.00831 0.00786 1.57432 A29 1.78385 -0.00056 0.00000 -0.01083 -0.00971 1.77414 A30 2.00503 -0.00009 0.00000 -0.01518 -0.01523 1.98980 D1 -0.02239 -0.00006 0.00000 0.00228 0.00233 -0.02006 D2 2.93872 0.00017 0.00000 0.00353 0.00299 2.94171 D3 -2.99138 -0.00024 0.00000 0.01895 0.01961 -2.97177 D4 -0.03028 -0.00001 0.00000 0.02020 0.02028 -0.01000 D5 -1.94879 0.00007 0.00000 0.03314 0.03260 -1.91619 D6 -0.03581 0.00022 0.00000 0.05721 0.05702 0.02121 D7 2.68943 -0.00004 0.00000 0.04528 0.04554 2.73497 D8 1.01818 0.00025 0.00000 0.01602 0.01481 1.03300 D9 2.93116 0.00040 0.00000 0.04009 0.03924 2.97040 D10 -0.62678 0.00014 0.00000 0.02815 0.02776 -0.59902 D11 -1.05774 -0.00058 0.00000 -0.00472 -0.00349 -1.06122 D12 0.58978 -0.00006 0.00000 0.02226 0.02275 0.61253 D13 -2.96204 -0.00040 0.00000 -0.00600 -0.00518 -2.96723 D14 1.90120 -0.00034 0.00000 -0.00358 -0.00295 1.89825 D15 -2.73447 0.00018 0.00000 0.02341 0.02329 -2.71118 D16 -0.00311 -0.00016 0.00000 -0.00485 -0.00465 -0.00775 D17 2.57842 0.00034 0.00000 0.06545 0.06630 2.64472 D18 -0.12223 0.00009 0.00000 0.07691 0.07696 -0.04527 D19 -1.94769 0.00026 0.00000 0.08578 0.08634 -1.86135 D20 -0.11605 0.00013 0.00000 0.08473 0.08474 -0.03131 D21 -2.81671 -0.00013 0.00000 0.09618 0.09541 -2.72130 D22 1.64102 0.00004 0.00000 0.10506 0.10478 1.74580 D23 -1.96419 0.00059 0.00000 0.11743 0.11791 -1.84629 D24 1.61834 0.00033 0.00000 0.12889 0.12857 1.74691 D25 -0.20712 0.00050 0.00000 0.13777 0.13795 -0.06917 D26 -3.07802 -0.00033 0.00000 -0.09839 -0.09792 3.10724 D27 1.09122 -0.00029 0.00000 -0.11394 -0.11371 0.97751 D28 -0.92353 -0.00016 0.00000 -0.09926 -0.09895 -1.02248 D29 -1.06959 -0.00050 0.00000 -0.09982 -0.09980 -1.16938 D30 3.09966 -0.00046 0.00000 -0.11537 -0.11558 2.98407 D31 1.08491 -0.00033 0.00000 -0.10069 -0.10082 0.98408 D32 1.08041 -0.00076 0.00000 -0.11015 -0.10988 0.97053 D33 -1.03353 -0.00072 0.00000 -0.12570 -0.12567 -1.15920 D34 -3.04828 -0.00059 0.00000 -0.11101 -0.11091 3.12400 D35 -0.72577 0.00012 0.00000 -0.12340 -0.12363 -0.84940 D36 -2.87683 -0.00019 0.00000 -0.14490 -0.14505 -3.02188 D37 1.40168 -0.00018 0.00000 -0.14204 -0.14227 1.25941 D38 1.40322 0.00016 0.00000 -0.12159 -0.12148 1.28174 D39 -0.74783 -0.00015 0.00000 -0.14309 -0.14290 -0.89074 D40 -2.75251 -0.00014 0.00000 -0.14023 -0.14012 -2.89264 D41 -2.86488 -0.00023 0.00000 -0.14485 -0.14493 -3.00981 D42 1.26725 -0.00054 0.00000 -0.16635 -0.16635 1.10090 D43 -0.73743 -0.00053 0.00000 -0.16349 -0.16357 -0.90100 Item Value Threshold Converged? Maximum Force 0.009339 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.235581 0.001800 NO RMS Displacement 0.068175 0.001200 NO Predicted change in Energy=-8.695907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782030 0.991818 1.204002 2 1 0 -1.259416 1.345969 2.107069 3 6 0 -3.179256 0.944917 1.220950 4 1 0 -3.704500 1.245010 2.141668 5 6 0 -3.267647 2.426765 -1.026246 6 1 0 -3.864142 2.112699 -1.896608 7 1 0 -3.781534 3.111328 -0.334912 8 6 0 -1.884139 2.428616 -1.096190 9 1 0 -1.302014 3.133357 -0.483674 10 1 0 -1.361364 2.079458 -1.998526 11 6 0 -1.076695 0.821468 0.026664 12 1 0 0.003696 1.017216 -0.010493 13 1 0 -1.443390 0.137309 -0.754204 14 6 0 -3.896261 0.738223 0.057002 15 1 0 -3.519917 0.080534 -0.742273 16 1 0 -4.988486 0.866315 0.053850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101852 0.000000 3 C 1.398116 2.152170 0.000000 4 H 2.153884 2.447412 1.101662 0.000000 5 C 3.039759 3.875406 2.693247 3.409261 0.000000 6 H 3.899403 4.837551 3.398817 4.133527 1.100897 7 H 3.295238 3.929483 2.734371 3.102019 1.100295 8 C 2.713981 3.438497 3.041024 3.898507 1.385276 9 H 2.768547 3.147780 3.349485 4.028674 2.158094 10 H 3.408240 4.171846 3.867420 4.829885 2.167917 11 C 1.382982 2.153270 2.421224 3.399704 2.913051 12 H 2.159736 2.487488 3.413629 4.293531 3.704088 13 H 2.163200 3.111525 2.750763 3.837407 2.939988 14 C 2.418655 3.394861 1.382604 2.153935 2.102322 15 H 2.763815 3.850966 2.171969 3.115636 2.376780 16 H 3.408806 4.283893 2.154441 2.480124 2.561816 6 7 8 9 10 6 H 0.000000 7 H 1.855527 0.000000 8 C 2.158908 2.155399 0.000000 9 H 3.098810 2.484076 1.100320 0.000000 10 H 2.505073 3.112810 1.099734 1.846348 0.000000 11 C 3.624378 3.562352 2.120304 2.378243 2.401035 12 H 4.440461 4.338032 2.595132 2.531172 2.635151 13 H 3.326754 3.806246 2.358241 3.011557 2.308031 14 C 2.388893 2.407984 2.869828 3.571991 3.528429 15 H 2.362346 3.069218 2.883491 3.782288 3.198941 16 H 2.573307 2.578362 3.660648 4.361019 4.340504 11 12 13 14 15 11 C 0.000000 12 H 1.098609 0.000000 13 H 1.101043 1.849703 0.000000 14 C 2.820958 3.910507 2.652495 0.000000 15 H 2.666381 3.718700 2.077338 1.101376 0.000000 16 H 3.912143 4.994877 3.708384 1.099715 1.846066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308545 0.590193 -0.297988 2 1 0 -1.923441 1.051301 -1.087519 3 6 0 -1.188164 -0.802597 -0.278652 4 1 0 -1.727208 -1.387781 -1.040655 5 6 0 1.496031 -0.581989 -0.276135 6 1 0 2.114208 -1.116701 0.461371 7 1 0 1.356241 -1.108229 -1.232262 8 6 0 1.396514 0.798895 -0.228769 9 1 0 1.207535 1.370029 -1.150071 10 1 0 1.893754 1.376542 0.564006 11 6 0 -0.506369 1.386758 0.498654 12 1 0 -0.492250 2.476984 0.363934 13 1 0 -0.191222 1.046460 1.497240 14 6 0 -0.254002 -1.422711 0.530295 15 1 0 0.005751 -1.021364 1.522503 16 1 0 -0.056155 -2.498536 0.417022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3800086 3.8725000 2.4646826 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2675694960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998622 0.000284 0.000790 -0.052475 Ang= 6.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111850845171 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001893472 0.001478366 0.000595593 2 1 0.000157745 -0.000861227 0.000162260 3 6 0.003825224 0.000157024 0.001087795 4 1 -0.000010006 -0.000195434 -0.000122855 5 6 0.000034939 -0.002631042 0.000282999 6 1 0.000549623 -0.000652307 0.000335192 7 1 0.000345705 0.000140258 -0.000236465 8 6 0.003158732 0.000562979 0.002206756 9 1 -0.000922348 0.000742687 0.000390210 10 1 -0.001834562 -0.000546000 -0.000913398 11 6 -0.001943277 -0.000485662 -0.001869217 12 1 -0.000440313 0.001110507 0.000351366 13 1 0.000547995 -0.000746242 -0.000133559 14 6 -0.002336644 0.001114251 -0.002917058 15 1 0.000612341 0.000352280 0.000309905 16 1 0.000148316 0.000459562 0.000470475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003825224 RMS 0.001276876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002281921 RMS 0.000585807 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 12 13 14 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09505 0.00155 0.01146 0.01185 0.01766 Eigenvalues --- 0.01886 0.02087 0.02519 0.02838 0.03228 Eigenvalues --- 0.03486 0.03714 0.03943 0.04511 0.04774 Eigenvalues --- 0.05480 0.05901 0.06047 0.06390 0.07447 Eigenvalues --- 0.07670 0.07804 0.08643 0.10509 0.11148 Eigenvalues --- 0.11321 0.19283 0.20480 0.36382 0.36449 Eigenvalues --- 0.38732 0.39100 0.39217 0.40023 0.40662 Eigenvalues --- 0.40838 0.41801 0.42140 0.54935 0.58902 Eigenvalues --- 0.64110 0.96275 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.61646 -0.56882 0.17055 0.15422 0.15198 D10 D17 R8 D7 D22 1 -0.14197 -0.14088 0.13740 -0.13739 0.12514 RFO step: Lambda0=8.696666180D-05 Lambda=-5.08276539D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03041988 RMS(Int)= 0.00056589 Iteration 2 RMS(Cart)= 0.00070755 RMS(Int)= 0.00019892 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08220 -0.00007 0.00000 0.00003 0.00003 2.08222 R2 2.64206 -0.00228 0.00000 -0.00073 -0.00054 2.64152 R3 2.61346 0.00033 0.00000 -0.00245 -0.00231 2.61115 R4 2.08184 -0.00015 0.00000 0.00029 0.00029 2.08213 R5 2.61274 0.00171 0.00000 -0.00028 -0.00023 2.61251 R6 2.08039 -0.00038 0.00000 -0.00143 -0.00143 2.07896 R7 2.07926 -0.00022 0.00000 -0.00122 -0.00122 2.07804 R8 2.61779 -0.00092 0.00000 -0.00662 -0.00681 2.61098 R9 3.97281 -0.00214 0.00000 0.03817 0.03808 4.01089 R10 2.07930 0.00020 0.00000 -0.00108 -0.00108 2.07822 R11 2.07820 0.00005 0.00000 0.00104 0.00104 2.07924 R12 4.00679 -0.00132 0.00000 -0.00087 -0.00090 4.00589 R13 2.07607 -0.00025 0.00000 0.00045 0.00045 2.07652 R14 2.08067 0.00038 0.00000 -0.00052 -0.00052 2.08015 R15 2.08130 -0.00023 0.00000 -0.00133 -0.00133 2.07997 R16 2.07816 -0.00010 0.00000 -0.00213 -0.00213 2.07603 A1 2.06559 0.00019 0.00000 0.00074 0.00078 2.06637 A2 2.08910 0.00007 0.00000 -0.00088 -0.00081 2.08829 A3 2.11282 -0.00022 0.00000 0.00211 0.00194 2.11476 A4 2.06856 0.00005 0.00000 -0.00241 -0.00228 2.06628 A5 2.10955 -0.00001 0.00000 0.00572 0.00547 2.11502 A6 2.09100 -0.00005 0.00000 -0.00311 -0.00300 2.08800 A7 2.00554 0.00032 0.00000 0.00642 0.00607 2.01161 A8 2.09624 -0.00001 0.00000 -0.00028 -0.00008 2.09616 A9 1.58702 -0.00064 0.00000 -0.01467 -0.01431 1.57271 A10 2.09133 -0.00039 0.00000 0.00184 0.00192 2.09325 A11 1.60711 -0.00023 0.00000 -0.02391 -0.02355 1.58357 A12 1.90257 0.00104 0.00000 0.01967 0.01883 1.92140 A13 2.09569 -0.00026 0.00000 -0.00366 -0.00356 2.09213 A14 2.11269 -0.00102 0.00000 -0.02146 -0.02150 2.09119 A15 1.93112 -0.00094 0.00000 -0.01376 -0.01475 1.91637 A16 1.99172 0.00108 0.00000 0.02492 0.02491 2.01663 A17 1.56000 0.00101 0.00000 0.02717 0.02755 1.58755 A18 1.58363 0.00074 0.00000 -0.00588 -0.00596 1.57768 A19 1.73477 0.00040 0.00000 -0.00122 -0.00149 1.73328 A20 2.10412 -0.00049 0.00000 -0.01121 -0.01132 2.09280 A21 2.10649 0.00037 0.00000 0.01244 0.01232 2.11880 A22 1.79418 -0.00065 0.00000 -0.02495 -0.02501 1.76917 A23 1.53937 0.00035 0.00000 0.01507 0.01503 1.55441 A24 1.99791 0.00011 0.00000 0.00444 0.00455 2.00247 A25 1.73011 -0.00016 0.00000 0.00093 0.00042 1.73053 A26 2.12117 -0.00046 0.00000 -0.00730 -0.00755 2.11362 A27 2.09446 0.00009 0.00000 0.00267 0.00280 2.09726 A28 1.57432 -0.00032 0.00000 -0.02790 -0.02783 1.54649 A29 1.77414 0.00025 0.00000 0.00177 0.00196 1.77610 A30 1.98980 0.00045 0.00000 0.01473 0.01461 2.00441 D1 -0.02006 0.00021 0.00000 0.01980 0.01978 -0.00027 D2 2.94171 0.00016 0.00000 0.02072 0.02064 2.96235 D3 -2.97177 -0.00001 0.00000 0.00807 0.00805 -2.96372 D4 -0.01000 -0.00006 0.00000 0.00898 0.00891 -0.00109 D5 -1.91619 0.00008 0.00000 0.00199 0.00189 -1.91431 D6 0.02121 -0.00064 0.00000 -0.03406 -0.03404 -0.01283 D7 2.73497 -0.00065 0.00000 -0.01757 -0.01758 2.71740 D8 1.03300 0.00031 0.00000 0.01406 0.01394 1.04693 D9 2.97040 -0.00040 0.00000 -0.02199 -0.02199 2.94841 D10 -0.59902 -0.00042 0.00000 -0.00550 -0.00553 -0.60455 D11 -1.06122 0.00047 0.00000 0.01886 0.01891 -1.04232 D12 0.61253 -0.00011 0.00000 -0.01553 -0.01556 0.59697 D13 -2.96723 0.00025 0.00000 0.01509 0.01519 -2.95204 D14 1.89825 0.00043 0.00000 0.01987 0.01986 1.91811 D15 -2.71118 -0.00015 0.00000 -0.01452 -0.01461 -2.72579 D16 -0.00775 0.00020 0.00000 0.01610 0.01614 0.00839 D17 2.64472 -0.00012 0.00000 0.05061 0.05079 2.69551 D18 -0.04527 0.00013 0.00000 0.04484 0.04494 -0.00033 D19 -1.86135 0.00040 0.00000 0.07381 0.07379 -1.78756 D20 -0.03131 0.00000 0.00000 0.02952 0.02952 -0.00179 D21 -2.72130 0.00025 0.00000 0.02376 0.02366 -2.69764 D22 1.74580 0.00052 0.00000 0.05272 0.05251 1.79831 D23 -1.84629 -0.00023 0.00000 0.04531 0.04544 -1.80084 D24 1.74691 0.00002 0.00000 0.03954 0.03959 1.78650 D25 -0.06917 0.00029 0.00000 0.06851 0.06844 -0.00074 D26 3.10724 -0.00050 0.00000 -0.06608 -0.06624 3.04101 D27 0.97751 0.00004 0.00000 -0.05340 -0.05352 0.92400 D28 -1.02248 -0.00038 0.00000 -0.06231 -0.06244 -1.08491 D29 -1.16938 -0.00022 0.00000 -0.06119 -0.06112 -1.23050 D30 2.98407 0.00032 0.00000 -0.04850 -0.04840 2.93568 D31 0.98408 -0.00009 0.00000 -0.05741 -0.05731 0.92677 D32 0.97053 -0.00046 0.00000 -0.06433 -0.06449 0.90604 D33 -1.15920 0.00008 0.00000 -0.05164 -0.05177 -1.21097 D34 3.12400 -0.00034 0.00000 -0.06055 -0.06069 3.06331 D35 -0.84940 -0.00062 0.00000 -0.05692 -0.05665 -0.90605 D36 -3.02188 -0.00001 0.00000 -0.03537 -0.03534 -3.05722 D37 1.25941 -0.00016 0.00000 -0.04174 -0.04156 1.21784 D38 1.28174 -0.00067 0.00000 -0.05209 -0.05197 1.22977 D39 -0.89074 -0.00006 0.00000 -0.03055 -0.03066 -0.92140 D40 -2.89264 -0.00021 0.00000 -0.03691 -0.03688 -2.92952 D41 -3.00981 0.00041 0.00000 -0.02688 -0.02677 -3.03657 D42 1.10090 0.00102 0.00000 -0.00534 -0.00546 1.09544 D43 -0.90100 0.00087 0.00000 -0.01170 -0.01168 -0.91268 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.111883 0.001800 NO RMS Displacement 0.030401 0.001200 NO Predicted change in Energy=-2.298445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779694 0.981568 1.196490 2 1 0 -1.243175 1.315501 2.099122 3 6 0 -3.176699 0.945881 1.228619 4 1 0 -3.687398 1.252813 2.155427 5 6 0 -3.253254 2.415343 -1.048308 6 1 0 -3.816680 2.053493 -1.921188 7 1 0 -3.803908 3.097218 -0.384187 8 6 0 -1.872398 2.450096 -1.080667 9 1 0 -1.327314 3.161227 -0.442997 10 1 0 -1.337659 2.114548 -1.981826 11 6 0 -1.087072 0.812669 0.012845 12 1 0 -0.009284 1.023196 -0.026134 13 1 0 -1.452745 0.135213 -0.773938 14 6 0 -3.914173 0.741659 0.077236 15 1 0 -3.543291 0.088224 -0.727095 16 1 0 -5.002350 0.892354 0.084681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101866 0.000000 3 C 1.397830 2.152419 0.000000 4 H 2.152317 2.445674 1.101814 0.000000 5 C 3.044045 3.893120 2.711010 3.435677 0.000000 6 H 3.875338 4.830160 3.399656 4.156512 1.100138 7 H 3.327455 3.987316 2.760940 3.140867 1.099650 8 C 2.711201 3.434280 3.049043 3.898719 1.381672 9 H 2.764684 3.142634 3.335009 3.995479 2.152206 10 H 3.403046 4.159511 3.880052 4.835361 2.152077 11 C 1.381762 2.151688 2.421237 3.397952 2.896024 12 H 2.151951 2.474802 3.407770 4.282576 3.675086 13 H 2.169285 3.113112 2.763952 3.850179 2.918237 14 C 2.422042 3.398757 1.382483 2.152112 2.122471 15 H 2.758354 3.845029 2.166745 3.112229 2.367020 16 H 3.410219 4.285840 2.155102 2.479319 2.581182 6 7 8 9 10 6 H 0.000000 7 H 1.857928 0.000000 8 C 2.154994 2.152808 0.000000 9 H 3.099849 2.478119 1.099749 0.000000 10 H 2.480514 3.098463 1.100284 1.861085 0.000000 11 C 3.568036 3.571834 2.119828 2.404419 2.395077 12 H 4.375958 4.339233 2.572796 2.546008 2.603913 13 H 3.253332 3.801756 2.372525 3.046640 2.321638 14 C 2.392511 2.402859 2.903160 3.580055 3.572532 15 H 2.315790 3.039664 2.914676 3.799292 3.247330 16 H 2.603376 2.552945 3.685267 4.351106 4.381115 11 12 13 14 15 11 C 0.000000 12 H 1.098849 0.000000 13 H 1.100768 1.852378 0.000000 14 C 2.828726 3.916390 2.674117 0.000000 15 H 2.665585 3.722194 2.091599 1.100672 0.000000 16 H 3.916748 4.996010 3.729636 1.098587 1.853230 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240114 0.722807 -0.287369 2 1 0 -1.814126 1.258867 -1.060193 3 6 0 -1.268763 -0.674729 -0.287734 4 1 0 -1.864467 -1.186289 -1.060676 5 6 0 1.441691 -0.716959 -0.252636 6 1 0 1.975822 -1.280497 0.526744 7 1 0 1.272714 -1.261549 -1.192901 8 6 0 1.470221 0.664418 -0.251507 9 1 0 1.325456 1.216009 -1.191846 10 1 0 2.028423 1.199455 0.531291 11 6 0 -0.356442 1.419739 0.514302 12 1 0 -0.221294 2.500657 0.370011 13 1 0 -0.071135 1.048884 1.510674 14 6 0 -0.413227 -1.408417 0.512903 15 1 0 -0.109428 -1.042358 1.505468 16 1 0 -0.322163 -2.494333 0.373669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751929 3.8565977 2.4546403 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1967036626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998714 -0.002163 0.000627 0.050652 Ang= -5.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111664723996 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019142 -0.000131407 -0.000464033 2 1 -0.000031191 -0.000037101 -0.000022664 3 6 -0.001025366 -0.000030442 -0.000975850 4 1 0.000002027 -0.000090502 0.000018903 5 6 -0.001041491 0.000795762 -0.000222824 6 1 0.000016509 -0.000154745 0.000030845 7 1 -0.000180192 -0.000061851 0.000052509 8 6 0.000121956 0.000203404 -0.000408710 9 1 0.000331173 -0.000278311 -0.000148417 10 1 0.000412872 -0.000038123 0.000338765 11 6 0.000380530 0.000022860 0.000502549 12 1 0.000154769 -0.000157293 -0.000027606 13 1 -0.000138690 0.000216599 0.000077540 14 6 0.001190015 -0.000179355 0.001238116 15 1 -0.000242479 -0.000152190 -0.000087712 16 1 0.000030417 0.000072695 0.000098589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238116 RMS 0.000418485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299375 RMS 0.000227011 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09518 0.00139 0.01165 0.01221 0.01783 Eigenvalues --- 0.01898 0.02129 0.02521 0.02846 0.03234 Eigenvalues --- 0.03533 0.03706 0.03925 0.04479 0.04828 Eigenvalues --- 0.05479 0.05908 0.06098 0.06420 0.07444 Eigenvalues --- 0.07645 0.07800 0.08634 0.10538 0.11158 Eigenvalues --- 0.11332 0.19273 0.20429 0.36382 0.36449 Eigenvalues --- 0.38735 0.39102 0.39217 0.40029 0.40663 Eigenvalues --- 0.40839 0.41801 0.42143 0.54942 0.58911 Eigenvalues --- 0.64110 0.96265 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D17 1 -0.60857 -0.56404 0.17590 0.15867 -0.15404 D15 D10 D7 R8 A28 1 0.15342 -0.14540 -0.13899 0.13669 0.12618 RFO step: Lambda0=3.679980365D-06 Lambda=-2.82516083D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450807 RMS(Int)= 0.00001513 Iteration 2 RMS(Cart)= 0.00001688 RMS(Int)= 0.00000532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08222 -0.00004 0.00000 -0.00009 -0.00009 2.08214 R2 2.64152 0.00019 0.00000 -0.00051 -0.00051 2.64101 R3 2.61115 -0.00030 0.00000 0.00038 0.00037 2.61153 R4 2.08213 -0.00001 0.00000 0.00003 0.00003 2.08215 R5 2.61251 -0.00130 0.00000 -0.00145 -0.00145 2.61107 R6 2.07896 0.00002 0.00000 0.00004 0.00004 2.07900 R7 2.07804 0.00008 0.00000 -0.00012 -0.00012 2.07791 R8 2.61098 0.00106 0.00000 0.00262 0.00262 2.61360 R9 4.01089 0.00039 0.00000 -0.00702 -0.00702 4.00387 R10 2.07822 -0.00010 0.00000 -0.00030 -0.00030 2.07792 R11 2.07924 -0.00007 0.00000 -0.00020 -0.00020 2.07904 R12 4.00589 0.00020 0.00000 -0.00149 -0.00149 4.00440 R13 2.07652 0.00012 0.00000 0.00007 0.00007 2.07659 R14 2.08015 -0.00014 0.00000 0.00004 0.00004 2.08019 R15 2.07997 0.00007 0.00000 0.00027 0.00027 2.08024 R16 2.07603 -0.00002 0.00000 0.00066 0.00066 2.07669 A1 2.06637 -0.00007 0.00000 0.00006 0.00006 2.06643 A2 2.08829 -0.00006 0.00000 -0.00007 -0.00007 2.08822 A3 2.11476 0.00014 0.00000 0.00017 0.00017 2.11493 A4 2.06628 -0.00003 0.00000 0.00039 0.00039 2.06667 A5 2.11502 0.00007 0.00000 -0.00022 -0.00021 2.11481 A6 2.08800 -0.00002 0.00000 0.00024 0.00023 2.08823 A7 2.01161 -0.00005 0.00000 0.00100 0.00099 2.01261 A8 2.09616 0.00004 0.00000 -0.00256 -0.00256 2.09360 A9 1.57271 0.00012 0.00000 0.00161 0.00161 1.57432 A10 2.09325 0.00010 0.00000 0.00154 0.00154 2.09479 A11 1.58357 0.00009 0.00000 0.00194 0.00194 1.58551 A12 1.92140 -0.00041 0.00000 -0.00307 -0.00308 1.91832 A13 2.09213 0.00010 0.00000 0.00277 0.00277 2.09490 A14 2.09119 0.00032 0.00000 0.00373 0.00373 2.09492 A15 1.91637 0.00003 0.00000 0.00284 0.00284 1.91921 A16 2.01663 -0.00030 0.00000 -0.00529 -0.00530 2.01133 A17 1.58755 -0.00013 0.00000 -0.00122 -0.00123 1.58632 A18 1.57768 -0.00025 0.00000 -0.00579 -0.00579 1.57189 A19 1.73328 -0.00001 0.00000 0.00017 0.00016 1.73344 A20 2.09280 0.00016 0.00000 0.00252 0.00252 2.09532 A21 2.11880 -0.00018 0.00000 -0.00326 -0.00326 2.11555 A22 1.76917 0.00010 0.00000 0.00495 0.00494 1.77412 A23 1.55441 -0.00011 0.00000 -0.00352 -0.00352 1.55088 A24 2.00247 0.00002 0.00000 -0.00006 -0.00006 2.00241 A25 1.73053 0.00025 0.00000 0.00475 0.00475 1.73528 A26 2.11362 0.00011 0.00000 0.00354 0.00352 2.11714 A27 2.09726 -0.00012 0.00000 -0.00354 -0.00354 2.09372 A28 1.54649 0.00006 0.00000 0.00454 0.00452 1.55100 A29 1.77610 -0.00018 0.00000 -0.00334 -0.00333 1.77277 A30 2.00441 -0.00004 0.00000 -0.00220 -0.00220 2.00221 D1 -0.00027 0.00000 0.00000 0.00029 0.00029 0.00001 D2 2.96235 0.00012 0.00000 0.00294 0.00294 2.96529 D3 -2.96372 -0.00008 0.00000 -0.00073 -0.00072 -2.96444 D4 -0.00109 0.00004 0.00000 0.00193 0.00193 0.00084 D5 -1.91431 -0.00009 0.00000 -0.00526 -0.00526 -1.91957 D6 -0.01283 0.00007 0.00000 0.00178 0.00178 -0.01105 D7 2.71740 0.00009 0.00000 -0.00048 -0.00048 2.71692 D8 1.04693 -0.00001 0.00000 -0.00423 -0.00423 1.04270 D9 2.94841 0.00015 0.00000 0.00282 0.00282 2.95123 D10 -0.60455 0.00017 0.00000 0.00056 0.00056 -0.60399 D11 -1.04232 -0.00020 0.00000 -0.00065 -0.00065 -1.04297 D12 0.59697 0.00005 0.00000 0.00838 0.00839 0.60535 D13 -2.95204 -0.00011 0.00000 0.00155 0.00155 -2.95049 D14 1.91811 -0.00008 0.00000 0.00205 0.00205 1.92016 D15 -2.72579 0.00017 0.00000 0.01108 0.01109 -2.71470 D16 0.00839 0.00001 0.00000 0.00425 0.00425 0.01264 D17 2.69551 0.00023 0.00000 0.00487 0.00487 2.70039 D18 -0.00033 -0.00001 0.00000 0.00313 0.00313 0.00280 D19 -1.78756 0.00013 0.00000 0.00665 0.00665 -1.78091 D20 -0.00179 0.00001 0.00000 0.00470 0.00470 0.00290 D21 -2.69764 -0.00023 0.00000 0.00295 0.00295 -2.69468 D22 1.79831 -0.00009 0.00000 0.00648 0.00648 1.80479 D23 -1.80084 0.00012 0.00000 0.00355 0.00355 -1.79729 D24 1.78650 -0.00012 0.00000 0.00180 0.00180 1.78830 D25 -0.00074 0.00002 0.00000 0.00533 0.00533 0.00459 D26 3.04101 0.00005 0.00000 -0.00789 -0.00788 3.03312 D27 0.92400 -0.00009 0.00000 -0.01260 -0.01261 0.91138 D28 -1.08491 -0.00005 0.00000 -0.01110 -0.01110 -1.09601 D29 -1.23050 0.00000 0.00000 -0.00685 -0.00684 -1.23734 D30 2.93568 -0.00014 0.00000 -0.01157 -0.01157 2.92410 D31 0.92677 -0.00010 0.00000 -0.01007 -0.01006 0.91670 D32 0.90604 0.00005 0.00000 -0.00508 -0.00507 0.90097 D33 -1.21097 -0.00009 0.00000 -0.00979 -0.00980 -1.22077 D34 3.06331 -0.00005 0.00000 -0.00829 -0.00829 3.05502 D35 -0.90605 0.00025 0.00000 -0.00234 -0.00234 -0.90839 D36 -3.05722 0.00005 0.00000 -0.00672 -0.00673 -3.06395 D37 1.21784 0.00005 0.00000 -0.00628 -0.00628 1.21157 D38 1.22977 0.00031 0.00000 0.00086 0.00086 1.23063 D39 -0.92140 0.00011 0.00000 -0.00352 -0.00353 -0.92493 D40 -2.92952 0.00011 0.00000 -0.00308 -0.00308 -2.93260 D41 -3.03657 0.00000 0.00000 -0.00458 -0.00457 -3.04115 D42 1.09544 -0.00019 0.00000 -0.00896 -0.00896 1.08648 D43 -0.91268 -0.00020 0.00000 -0.00852 -0.00851 -0.92119 Item Value Threshold Converged? Maximum Force 0.001299 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.015106 0.001800 NO RMS Displacement 0.004506 0.001200 NO Predicted change in Energy=-1.230884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778128 0.980551 1.196630 2 1 0 -1.241114 1.309848 2.100613 3 6 0 -3.174910 0.946607 1.228632 4 1 0 -3.685574 1.250418 2.156504 5 6 0 -3.256749 2.414444 -1.050789 6 1 0 -3.814406 2.047299 -1.925185 7 1 0 -3.811883 3.097926 -0.392181 8 6 0 -1.874451 2.450843 -1.078775 9 1 0 -1.329656 3.161363 -0.440451 10 1 0 -1.332880 2.115385 -1.975748 11 6 0 -1.085422 0.814647 0.012380 12 1 0 -0.006770 1.020683 -0.027743 13 1 0 -1.454941 0.139819 -0.774892 14 6 0 -3.911925 0.745000 0.077413 15 1 0 -3.548387 0.086703 -0.726501 16 1 0 -4.999899 0.899466 0.088170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101820 0.000000 3 C 1.397561 2.152177 0.000000 4 H 2.152333 2.445821 1.101828 0.000000 5 C 3.048485 3.900545 2.712379 3.438834 0.000000 6 H 3.876868 4.834534 3.401035 4.160746 1.100157 7 H 3.338226 4.002512 2.767840 3.150403 1.099585 8 C 2.710812 3.436785 3.045988 3.897206 1.383060 9 H 2.763530 3.145307 3.331057 3.993274 2.155015 10 H 3.398540 4.156204 3.876489 4.833099 2.155518 11 C 1.381960 2.151785 2.421290 3.398228 2.899024 12 H 2.153697 2.477321 3.408970 4.284544 3.681244 13 H 2.167528 3.111786 2.761033 3.847367 2.914883 14 C 2.420995 3.397885 1.381717 2.151582 2.118759 15 H 2.762464 3.848657 2.168286 3.112036 2.368247 16 H 3.408088 4.283317 2.152547 2.475605 2.575064 6 7 8 9 10 6 H 0.000000 7 H 1.858474 0.000000 8 C 2.154689 2.154940 0.000000 9 H 3.101541 2.483506 1.099589 0.000000 10 H 2.482975 3.101375 1.100179 1.857745 0.000000 11 C 3.566644 3.579193 2.119039 2.402453 2.388683 12 H 4.376337 4.350475 2.576482 2.550071 2.598396 13 H 3.244800 3.801583 2.368368 3.042576 2.315127 14 C 2.390793 2.401414 2.897925 3.574228 3.569999 15 H 2.313341 3.041162 2.918101 3.802384 3.253404 16 H 2.603173 2.544670 3.679260 4.343535 4.380096 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100788 1.852391 0.000000 14 C 2.828108 3.916286 2.670100 0.000000 15 H 2.672460 3.728757 2.094678 1.100814 0.000000 16 H 3.916129 4.995945 3.726750 1.098937 1.852339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.258885 0.692997 -0.285975 2 1 0 -1.850099 1.214538 -1.055694 3 6 0 -1.251811 -0.704546 -0.286906 4 1 0 -1.837639 -1.231251 -1.057240 5 6 0 1.460251 -0.684790 -0.250466 6 1 0 2.006697 -1.228796 0.534262 7 1 0 1.310014 -1.238238 -1.188662 8 6 0 1.451732 0.698239 -0.253921 9 1 0 1.292000 1.245197 -1.194357 10 1 0 1.993187 1.254128 0.525955 11 6 0 -0.390218 1.412279 0.512689 12 1 0 -0.283544 2.496901 0.372092 13 1 0 -0.093309 1.045438 1.507177 14 6 0 -0.376662 -1.415797 0.511452 15 1 0 -0.084302 -1.049221 1.507413 16 1 0 -0.259452 -2.498985 0.367822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771762 3.8582976 2.4540998 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2014742190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000358 -0.000236 -0.012180 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655685528 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028985 0.000041959 -0.000012245 2 1 0.000001689 0.000000117 0.000007409 3 6 0.000321946 -0.000042620 0.000098267 4 1 0.000024734 0.000024032 0.000001032 5 6 0.000247435 -0.000122000 0.000071575 6 1 -0.000061551 0.000064427 -0.000046163 7 1 -0.000000737 0.000018541 -0.000001465 8 6 0.000002820 -0.000032959 0.000038418 9 1 -0.000038993 0.000070322 0.000016884 10 1 -0.000064623 0.000019438 -0.000094109 11 6 -0.000135223 -0.000011990 0.000013308 12 1 -0.000031481 0.000014519 0.000074530 13 1 0.000024006 -0.000033141 -0.000007622 14 6 -0.000289372 0.000026863 -0.000227816 15 1 0.000054942 0.000008970 0.000076191 16 1 -0.000026609 -0.000046476 -0.000008195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321946 RMS 0.000092285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224974 RMS 0.000045833 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 13 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09518 0.00046 0.01168 0.01274 0.01795 Eigenvalues --- 0.01879 0.02127 0.02520 0.02876 0.03244 Eigenvalues --- 0.03560 0.03770 0.03936 0.04485 0.04893 Eigenvalues --- 0.05484 0.05938 0.06197 0.06454 0.07460 Eigenvalues --- 0.07670 0.07824 0.08719 0.10609 0.11156 Eigenvalues --- 0.11335 0.19291 0.20411 0.36383 0.36450 Eigenvalues --- 0.38751 0.39108 0.39221 0.40031 0.40666 Eigenvalues --- 0.40845 0.41804 0.42145 0.54981 0.59007 Eigenvalues --- 0.64166 0.96284 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.60319 -0.56144 0.18199 0.16337 0.16004 D17 D10 D7 R8 A28 1 -0.15613 -0.14812 -0.14321 0.13711 0.12795 RFO step: Lambda0=2.865055580D-08 Lambda=-2.50309677D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00506648 RMS(Int)= 0.00001386 Iteration 2 RMS(Cart)= 0.00001720 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 0.00001 0.00000 0.00002 0.00002 2.08216 R2 2.64101 -0.00014 0.00000 -0.00001 0.00000 2.64100 R3 2.61153 -0.00009 0.00000 -0.00006 -0.00006 2.61147 R4 2.08215 0.00000 0.00000 -0.00003 -0.00003 2.08212 R5 2.61107 0.00022 0.00000 0.00018 0.00018 2.61124 R6 2.07900 0.00005 0.00000 0.00002 0.00002 2.07902 R7 2.07791 0.00001 0.00000 0.00007 0.00007 2.07799 R8 2.61360 -0.00013 0.00000 -0.00018 -0.00018 2.61342 R9 4.00387 0.00001 0.00000 -0.00016 -0.00016 4.00371 R10 2.07792 0.00004 0.00000 0.00002 0.00002 2.07794 R11 2.07904 0.00004 0.00000 -0.00001 -0.00001 2.07902 R12 4.00440 0.00002 0.00000 0.00099 0.00099 4.00539 R13 2.07659 -0.00003 0.00000 0.00000 0.00000 2.07660 R14 2.08019 0.00002 0.00000 -0.00005 -0.00005 2.08014 R15 2.08024 -0.00004 0.00000 0.00002 0.00002 2.08026 R16 2.07669 0.00002 0.00000 -0.00009 -0.00009 2.07660 A1 2.06643 0.00000 0.00000 -0.00010 -0.00010 2.06633 A2 2.08822 0.00001 0.00000 -0.00005 -0.00005 2.08817 A3 2.11493 -0.00001 0.00000 0.00013 0.00013 2.11506 A4 2.06667 -0.00005 0.00000 0.00001 0.00001 2.06667 A5 2.11481 0.00004 0.00000 -0.00021 -0.00022 2.11459 A6 2.08823 0.00000 0.00000 0.00011 0.00011 2.08835 A7 2.01261 -0.00001 0.00000 -0.00030 -0.00030 2.01231 A8 2.09360 0.00002 0.00000 0.00079 0.00079 2.09439 A9 1.57432 -0.00001 0.00000 -0.00131 -0.00130 1.57302 A10 2.09479 -0.00002 0.00000 -0.00056 -0.00056 2.09423 A11 1.58551 -0.00002 0.00000 0.00173 0.00173 1.58725 A12 1.91832 0.00007 0.00000 -0.00030 -0.00032 1.91800 A13 2.09490 -0.00002 0.00000 -0.00007 -0.00007 2.09483 A14 2.09492 -0.00005 0.00000 -0.00071 -0.00071 2.09421 A15 1.91921 -0.00004 0.00000 0.00027 0.00025 1.91946 A16 2.01133 0.00005 0.00000 0.00062 0.00062 2.01195 A17 1.58632 0.00002 0.00000 -0.00189 -0.00188 1.58444 A18 1.57189 0.00009 0.00000 0.00213 0.00214 1.57403 A19 1.73344 0.00001 0.00000 0.00104 0.00103 1.73446 A20 2.09532 -0.00006 0.00000 -0.00071 -0.00071 2.09461 A21 2.11555 0.00003 0.00000 0.00053 0.00053 2.11608 A22 1.77412 0.00000 0.00000 -0.00072 -0.00072 1.77340 A23 1.55088 0.00003 0.00000 -0.00018 -0.00018 1.55071 A24 2.00241 0.00002 0.00000 0.00014 0.00014 2.00254 A25 1.73528 -0.00009 0.00000 -0.00175 -0.00176 1.73352 A26 2.11714 -0.00006 0.00000 -0.00066 -0.00066 2.11648 A27 2.09372 0.00005 0.00000 0.00076 0.00076 2.09448 A28 1.55100 0.00004 0.00000 0.00032 0.00032 1.55132 A29 1.77277 0.00006 0.00000 0.00080 0.00081 1.77357 A30 2.00221 0.00001 0.00000 0.00016 0.00016 2.00237 D1 0.00001 0.00001 0.00000 -0.00114 -0.00114 -0.00113 D2 2.96529 0.00000 0.00000 -0.00176 -0.00177 2.96352 D3 -2.96444 0.00001 0.00000 -0.00101 -0.00101 -2.96545 D4 0.00084 0.00000 0.00000 -0.00163 -0.00163 -0.00079 D5 -1.91957 0.00002 0.00000 -0.00028 -0.00028 -1.91985 D6 -0.01105 0.00001 0.00000 -0.00073 -0.00073 -0.01178 D7 2.71692 -0.00002 0.00000 -0.00083 -0.00083 2.71609 D8 1.04270 0.00003 0.00000 -0.00042 -0.00043 1.04228 D9 2.95123 0.00001 0.00000 -0.00087 -0.00088 2.95035 D10 -0.60399 -0.00002 0.00000 -0.00097 -0.00097 -0.60496 D11 -1.04297 0.00002 0.00000 -0.00114 -0.00113 -1.04410 D12 0.60535 0.00000 0.00000 -0.00198 -0.00198 0.60337 D13 -2.95049 -0.00001 0.00000 -0.00122 -0.00122 -2.95170 D14 1.92016 0.00001 0.00000 -0.00178 -0.00177 1.91839 D15 -2.71470 -0.00001 0.00000 -0.00262 -0.00262 -2.71733 D16 0.01264 -0.00002 0.00000 -0.00186 -0.00186 0.01078 D17 2.70039 -0.00006 0.00000 -0.00696 -0.00696 2.69343 D18 0.00280 -0.00001 0.00000 -0.00669 -0.00669 -0.00389 D19 -1.78091 -0.00006 0.00000 -0.00920 -0.00920 -1.79011 D20 0.00290 0.00000 0.00000 -0.00672 -0.00672 -0.00382 D21 -2.69468 0.00005 0.00000 -0.00645 -0.00645 -2.70114 D22 1.80479 -0.00001 0.00000 -0.00896 -0.00896 1.79583 D23 -1.79729 -0.00002 0.00000 -0.00841 -0.00841 -1.80570 D24 1.78830 0.00003 0.00000 -0.00814 -0.00814 1.78016 D25 0.00459 -0.00003 0.00000 -0.01065 -0.01065 -0.00606 D26 3.03312 -0.00001 0.00000 0.00954 0.00954 3.04266 D27 0.91138 0.00005 0.00000 0.01029 0.01029 0.92167 D28 -1.09601 0.00002 0.00000 0.01000 0.01000 -1.08602 D29 -1.23734 -0.00003 0.00000 0.00923 0.00923 -1.22811 D30 2.92410 0.00003 0.00000 0.00998 0.00998 2.93409 D31 0.91670 0.00001 0.00000 0.00969 0.00969 0.92640 D32 0.90097 -0.00004 0.00000 0.00931 0.00931 0.91027 D33 -1.22077 0.00002 0.00000 0.01006 0.01006 -1.21071 D34 3.05502 0.00000 0.00000 0.00977 0.00977 3.06478 D35 -0.90839 -0.00003 0.00000 0.00875 0.00875 -0.89964 D36 -3.06395 0.00003 0.00000 0.00939 0.00939 -3.05456 D37 1.21157 0.00001 0.00000 0.00934 0.00934 1.22091 D38 1.23063 -0.00005 0.00000 0.00790 0.00790 1.23853 D39 -0.92493 0.00001 0.00000 0.00854 0.00854 -0.91639 D40 -2.93260 -0.00002 0.00000 0.00849 0.00850 -2.92411 D41 -3.04115 -0.00001 0.00000 0.00855 0.00854 -3.03260 D42 1.08648 0.00005 0.00000 0.00918 0.00918 1.09566 D43 -0.92119 0.00003 0.00000 0.00914 0.00913 -0.91206 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.016562 0.001800 NO RMS Displacement 0.005067 0.001200 NO Predicted change in Energy=-1.238365D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.779461 0.981641 1.197465 2 1 0 -1.244195 1.312924 2.101773 3 6 0 -3.176228 0.945616 1.227731 4 1 0 -3.688500 1.248781 2.154909 5 6 0 -3.256635 2.416704 -1.047395 6 1 0 -3.820552 2.054943 -1.920033 7 1 0 -3.805720 3.099940 -0.383417 8 6 0 -1.874472 2.448539 -1.082000 9 1 0 -1.324447 3.159312 -0.448441 10 1 0 -1.338918 2.108613 -1.980893 11 6 0 -1.084858 0.815459 0.014404 12 1 0 -0.006636 1.024093 -0.023892 13 1 0 -1.451295 0.138635 -0.772559 14 6 0 -3.911323 0.743451 0.075270 15 1 0 -3.544173 0.087411 -0.728863 16 1 0 -4.999684 0.894941 0.084017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101831 0.000000 3 C 1.397559 2.152119 0.000000 4 H 2.152322 2.445724 1.101813 0.000000 5 C 3.046449 3.896858 2.710492 3.435885 0.000000 6 H 3.877734 4.833542 3.399144 4.156018 1.100168 7 H 3.330481 3.991366 2.762819 3.143824 1.099623 8 C 2.712338 3.438499 3.047655 3.899704 1.382963 9 H 2.767362 3.149472 3.337528 4.002037 2.154893 10 H 3.400898 4.160559 3.876021 4.833705 2.154990 11 C 1.381928 2.151736 2.421349 3.398306 2.899659 12 H 2.153236 2.476575 3.408669 4.284131 3.680954 13 H 2.167798 3.111853 2.761842 3.848062 2.919656 14 C 2.420927 3.397732 1.381811 2.151722 2.118672 15 H 2.761267 3.847633 2.167985 3.112194 2.368490 16 H 3.408390 4.283661 2.153055 2.476490 2.575670 6 7 8 9 10 6 H 0.000000 7 H 1.858340 0.000000 8 C 2.155097 2.154544 0.000000 9 H 3.100928 2.482834 1.099601 0.000000 10 H 2.482960 3.101576 1.100171 1.858114 0.000000 11 C 3.572449 3.574941 2.119562 2.401099 2.391235 12 H 4.382232 4.344126 2.576325 2.544804 2.604037 13 H 3.256119 3.803166 2.368647 3.040663 2.313766 14 C 2.389453 2.403037 2.897475 3.578069 3.564932 15 H 2.316560 3.043529 2.913337 3.800315 3.242836 16 H 2.598495 2.550699 3.679703 4.349512 4.374707 11 12 13 14 15 11 C 0.000000 12 H 1.098889 0.000000 13 H 1.100762 1.852452 0.000000 14 C 2.828037 3.916014 2.671395 0.000000 15 H 2.670343 3.726731 2.093961 1.100825 0.000000 16 H 3.916252 4.995884 3.727840 1.098889 1.852401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256622 0.695958 -0.287389 2 1 0 -1.845193 1.217850 -1.058910 3 6 0 -1.253786 -0.701597 -0.285879 4 1 0 -1.840981 -1.227868 -1.055446 5 6 0 1.456494 -0.689234 -0.254298 6 1 0 2.002836 -1.241309 0.524864 7 1 0 1.299719 -1.236111 -1.195318 8 6 0 1.455458 0.693722 -0.250040 9 1 0 1.301503 1.246712 -1.187922 10 1 0 1.997990 1.241627 0.534712 11 6 0 -0.386897 1.414134 0.511063 12 1 0 -0.276767 2.498023 0.367491 13 1 0 -0.092723 1.049172 1.507025 14 6 0 -0.380349 -1.413895 0.513585 15 1 0 -0.085574 -1.044776 1.507906 16 1 0 -0.266598 -2.497847 0.373356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769676 3.8582695 2.4543408 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2019729522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000046 0.000037 0.001537 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655397086 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009673 0.000043012 -0.000051851 2 1 0.000003040 -0.000011217 0.000007584 3 6 0.000167567 -0.000033537 0.000000613 4 1 0.000012932 0.000000220 0.000006082 5 6 0.000116775 -0.000036770 0.000035475 6 1 -0.000016138 0.000000261 -0.000031389 7 1 -0.000028608 0.000022483 -0.000031283 8 6 -0.000030173 -0.000006005 0.000021902 9 1 -0.000012390 0.000016156 0.000026225 10 1 0.000001695 0.000036143 -0.000049022 11 6 -0.000057249 0.000001356 0.000051086 12 1 -0.000003979 -0.000017514 0.000029702 13 1 -0.000004166 -0.000005344 0.000003111 14 6 -0.000124605 0.000003745 -0.000092130 15 1 -0.000002521 -0.000006767 0.000051032 16 1 -0.000012507 -0.000006222 0.000022863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167567 RMS 0.000044446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087602 RMS 0.000023406 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 13 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09507 0.00174 0.01162 0.01265 0.01735 Eigenvalues --- 0.01855 0.02096 0.02508 0.02879 0.03239 Eigenvalues --- 0.03556 0.03813 0.03932 0.04491 0.04919 Eigenvalues --- 0.05487 0.05930 0.06248 0.06471 0.07462 Eigenvalues --- 0.07690 0.07842 0.08743 0.10647 0.11152 Eigenvalues --- 0.11334 0.19300 0.20377 0.36383 0.36450 Eigenvalues --- 0.38755 0.39109 0.39225 0.40033 0.40665 Eigenvalues --- 0.40848 0.41805 0.42147 0.54984 0.59043 Eigenvalues --- 0.64159 0.96209 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.60031 -0.56005 0.18487 0.16539 0.16093 D17 D10 D7 R8 A28 1 -0.15811 -0.14892 -0.14336 0.13694 0.12995 RFO step: Lambda0=6.969279320D-12 Lambda=-1.51437008D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285477 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R2 2.64100 -0.00007 0.00000 -0.00006 -0.00006 2.64094 R3 2.61147 -0.00009 0.00000 -0.00021 -0.00021 2.61125 R4 2.08212 0.00000 0.00000 0.00004 0.00004 2.08216 R5 2.61124 0.00008 0.00000 0.00014 0.00014 2.61138 R6 2.07902 0.00003 0.00000 0.00011 0.00011 2.07912 R7 2.07799 0.00001 0.00000 0.00001 0.00001 2.07800 R8 2.61342 -0.00004 0.00000 -0.00015 -0.00015 2.61327 R9 4.00371 0.00003 0.00000 0.00118 0.00118 4.00489 R10 2.07794 0.00002 0.00000 0.00006 0.00006 2.07800 R11 2.07902 0.00003 0.00000 0.00009 0.00009 2.07912 R12 4.00539 0.00002 0.00000 -0.00048 -0.00048 4.00491 R13 2.07660 -0.00001 0.00000 0.00000 0.00000 2.07659 R14 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R15 2.08026 -0.00003 0.00000 -0.00010 -0.00010 2.08016 R16 2.07660 0.00001 0.00000 0.00000 0.00000 2.07660 A1 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.08817 0.00000 0.00000 0.00005 0.00006 2.08823 A3 2.11506 0.00001 0.00000 -0.00002 -0.00002 2.11504 A4 2.06667 -0.00003 0.00000 -0.00035 -0.00035 2.06632 A5 2.11459 0.00004 0.00000 0.00044 0.00044 2.11503 A6 2.08835 0.00000 0.00000 -0.00008 -0.00008 2.08827 A7 2.01231 -0.00001 0.00000 -0.00036 -0.00036 2.01195 A8 2.09439 0.00001 0.00000 -0.00019 -0.00019 2.09420 A9 1.57302 0.00000 0.00000 0.00081 0.00081 1.57383 A10 2.09423 -0.00001 0.00000 0.00040 0.00040 2.09463 A11 1.58725 0.00000 0.00000 -0.00150 -0.00150 1.58575 A12 1.91800 0.00002 0.00000 0.00092 0.00092 1.91892 A13 2.09483 -0.00001 0.00000 -0.00024 -0.00024 2.09459 A14 2.09421 -0.00001 0.00000 0.00001 0.00001 2.09422 A15 1.91946 -0.00001 0.00000 -0.00070 -0.00071 1.91875 A16 2.01195 0.00001 0.00000 0.00003 0.00003 2.01198 A17 1.58444 0.00000 0.00000 0.00137 0.00137 1.58581 A18 1.57403 0.00003 0.00000 -0.00013 -0.00013 1.57390 A19 1.73446 0.00000 0.00000 -0.00068 -0.00068 1.73378 A20 2.09461 -0.00002 0.00000 -0.00013 -0.00013 2.09448 A21 2.11608 0.00001 0.00000 0.00002 0.00002 2.11610 A22 1.77340 0.00002 0.00000 0.00039 0.00039 1.77379 A23 1.55071 0.00001 0.00000 0.00032 0.00032 1.55103 A24 2.00254 0.00001 0.00000 0.00012 0.00012 2.00267 A25 1.73352 -0.00005 0.00000 0.00023 0.00022 1.73375 A26 2.11648 -0.00004 0.00000 -0.00038 -0.00038 2.11610 A27 2.09448 0.00002 0.00000 -0.00007 -0.00007 2.09441 A28 1.55132 0.00004 0.00000 -0.00009 -0.00009 1.55123 A29 1.77357 0.00003 0.00000 0.00021 0.00022 1.77379 A30 2.00237 0.00001 0.00000 0.00031 0.00031 2.00268 D1 -0.00113 0.00001 0.00000 0.00096 0.00096 -0.00017 D2 2.96352 0.00001 0.00000 0.00102 0.00102 2.96454 D3 -2.96545 0.00000 0.00000 0.00061 0.00061 -2.96484 D4 -0.00079 0.00000 0.00000 0.00066 0.00066 -0.00013 D5 -1.91985 0.00000 0.00000 0.00061 0.00061 -1.91924 D6 -0.01178 0.00001 0.00000 0.00058 0.00058 -0.01120 D7 2.71609 -0.00001 0.00000 0.00065 0.00065 2.71674 D8 1.04228 0.00001 0.00000 0.00097 0.00097 1.04325 D9 2.95035 0.00002 0.00000 0.00094 0.00093 2.95128 D10 -0.60496 0.00000 0.00000 0.00100 0.00100 -0.60396 D11 -1.04410 0.00001 0.00000 0.00107 0.00107 -1.04303 D12 0.60337 0.00001 0.00000 0.00102 0.00102 0.60439 D13 -2.95170 -0.00001 0.00000 0.00068 0.00069 -2.95102 D14 1.91839 0.00001 0.00000 0.00110 0.00110 1.91949 D15 -2.71733 0.00001 0.00000 0.00105 0.00105 -2.71628 D16 0.01078 -0.00001 0.00000 0.00071 0.00071 0.01150 D17 2.69343 -0.00001 0.00000 0.00333 0.00333 2.69676 D18 -0.00389 0.00001 0.00000 0.00383 0.00383 -0.00007 D19 -1.79011 -0.00002 0.00000 0.00446 0.00446 -1.78565 D20 -0.00382 0.00001 0.00000 0.00381 0.00381 -0.00001 D21 -2.70114 0.00003 0.00000 0.00431 0.00430 -2.69683 D22 1.79583 0.00000 0.00000 0.00494 0.00494 1.80077 D23 -1.80570 0.00000 0.00000 0.00487 0.00488 -1.80083 D24 1.78016 0.00002 0.00000 0.00537 0.00537 1.78553 D25 -0.00606 0.00000 0.00000 0.00600 0.00600 -0.00005 D26 3.04266 -0.00003 0.00000 -0.00511 -0.00511 3.03755 D27 0.92167 0.00001 0.00000 -0.00472 -0.00472 0.91695 D28 -1.08602 -0.00001 0.00000 -0.00504 -0.00504 -1.09105 D29 -1.22811 -0.00004 0.00000 -0.00547 -0.00547 -1.23358 D30 2.93409 0.00000 0.00000 -0.00508 -0.00508 2.92901 D31 0.92640 -0.00002 0.00000 -0.00539 -0.00539 0.92100 D32 0.91027 -0.00004 0.00000 -0.00546 -0.00546 0.90482 D33 -1.21071 0.00000 0.00000 -0.00507 -0.00507 -1.21578 D34 3.06478 -0.00002 0.00000 -0.00539 -0.00539 3.05940 D35 -0.89964 -0.00001 0.00000 -0.00516 -0.00516 -0.90479 D36 -3.05456 0.00001 0.00000 -0.00491 -0.00491 -3.05947 D37 1.22091 0.00000 0.00000 -0.00513 -0.00513 1.21577 D38 1.23853 -0.00002 0.00000 -0.00499 -0.00499 1.23355 D39 -0.91639 0.00000 0.00000 -0.00474 -0.00474 -0.92112 D40 -2.92411 -0.00001 0.00000 -0.00496 -0.00496 -2.92907 D41 -3.03260 -0.00001 0.00000 -0.00494 -0.00494 -3.03755 D42 1.09566 0.00001 0.00000 -0.00469 -0.00469 1.09097 D43 -0.91206 0.00000 0.00000 -0.00492 -0.00492 -0.91698 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.008937 0.001800 NO RMS Displacement 0.002855 0.001200 NO Predicted change in Energy=-7.571596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778843 0.981211 1.196756 2 1 0 -1.242600 1.311630 2.100813 3 6 0 -3.175577 0.946116 1.228123 4 1 0 -3.686597 1.250070 2.155756 5 6 0 -3.256127 2.415308 -1.049208 6 1 0 -3.816872 2.051135 -1.922959 7 1 0 -3.808755 3.098432 -0.388049 8 6 0 -1.874028 2.449987 -1.080281 9 1 0 -1.327234 3.160717 -0.443830 10 1 0 -1.335524 2.113342 -1.978708 11 6 0 -1.085375 0.814810 0.013192 12 1 0 -0.006879 1.021915 -0.025591 13 1 0 -1.453384 0.139107 -0.774002 14 6 0 -3.912248 0.743926 0.076584 15 1 0 -3.546651 0.086445 -0.727004 16 1 0 -5.000400 0.896853 0.086487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397528 2.152113 0.000000 4 H 2.152091 2.445390 1.101832 0.000000 5 C 3.046861 3.898081 2.711319 3.437278 0.000000 6 H 3.876973 4.833682 3.400241 4.158677 1.100225 7 H 3.333883 3.996530 2.765030 3.146794 1.099631 8 C 2.711321 3.437138 3.047029 3.898352 1.382883 9 H 2.765089 3.146664 3.334105 3.996876 2.154703 10 H 3.400268 4.158590 3.877109 4.833899 2.154964 11 C 1.381815 2.151677 2.421207 3.397998 2.898698 12 H 2.153055 2.476396 3.408547 4.283767 3.680618 13 H 2.167706 3.111881 2.761470 3.847722 2.916627 14 C 2.421262 3.398061 1.381885 2.151757 2.119298 15 H 2.761631 3.847894 2.167776 3.111899 2.368928 16 H 3.408554 4.283762 2.153076 2.476432 2.576431 6 7 8 9 10 6 H 0.000000 7 H 1.858184 0.000000 8 C 2.154955 2.154724 0.000000 9 H 3.101175 2.482929 1.099632 0.000000 10 H 2.482753 3.101205 1.100221 1.858201 0.000000 11 C 3.569069 3.576692 2.119306 2.402216 2.390904 12 H 4.378966 4.347133 2.576433 2.548084 2.602148 13 H 3.249927 3.801886 2.368737 3.042212 2.315774 14 C 2.390829 2.402144 2.898849 3.576871 3.569178 15 H 2.315887 3.042311 2.916985 3.802255 3.250255 16 H 2.602110 2.547971 3.680730 4.347236 4.379062 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100763 1.852524 0.000000 14 C 2.828473 3.916584 2.671201 0.000000 15 H 2.671383 3.727878 2.094457 1.100771 0.000000 16 H 3.916570 4.996344 3.727726 1.098889 1.852542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254734 0.699323 -0.286687 2 1 0 -1.842386 1.223552 -1.057338 3 6 0 -1.255423 -0.698204 -0.286674 4 1 0 -1.843723 -1.221838 -1.057221 5 6 0 1.455669 -0.692036 -0.252108 6 1 0 2.000216 -1.242258 0.529697 7 1 0 1.300138 -1.241967 -1.191563 8 6 0 1.456353 0.690847 -0.252062 9 1 0 1.301368 1.240962 -1.191500 10 1 0 2.001383 1.240495 0.529806 11 6 0 -0.383127 1.414361 0.512334 12 1 0 -0.271015 2.498260 0.370405 13 1 0 -0.088975 1.047125 1.507468 14 6 0 -0.384366 -1.414111 0.512289 15 1 0 -0.090034 -1.047332 1.507547 16 1 0 -0.273201 -2.498083 0.370145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764178 3.8582694 2.4541456 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994766315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000129 0.000034 0.001138 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654657618 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049435 -0.000001442 0.000027708 2 1 -0.000002600 -0.000002170 0.000001978 3 6 0.000016835 -0.000005492 -0.000034193 4 1 -0.000004298 0.000007080 -0.000001682 5 6 -0.000017941 0.000007310 -0.000022592 6 1 -0.000000825 -0.000002665 0.000003425 7 1 0.000002658 0.000001426 0.000005499 8 6 0.000004149 0.000010350 -0.000009894 9 1 0.000001316 -0.000002128 0.000004629 10 1 0.000002103 -0.000002149 0.000003529 11 6 0.000023165 -0.000006078 -0.000024784 12 1 -0.000000674 -0.000003624 0.000005367 13 1 0.000005673 -0.000003307 -0.000005844 14 6 0.000019043 -0.000003461 0.000046457 15 1 -0.000002561 0.000013437 -0.000003716 16 1 0.000003392 -0.000007086 0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049435 RMS 0.000014519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038118 RMS 0.000007876 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 12 13 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09517 0.00165 0.01157 0.01247 0.01745 Eigenvalues --- 0.01871 0.02120 0.02521 0.02880 0.03243 Eigenvalues --- 0.03551 0.03781 0.03924 0.04492 0.04920 Eigenvalues --- 0.05490 0.05936 0.06258 0.06483 0.07472 Eigenvalues --- 0.07690 0.07845 0.08712 0.10679 0.11152 Eigenvalues --- 0.11336 0.19300 0.20361 0.36383 0.36450 Eigenvalues --- 0.38758 0.39111 0.39223 0.40034 0.40664 Eigenvalues --- 0.40848 0.41805 0.42146 0.54994 0.59076 Eigenvalues --- 0.64161 0.96147 Eigenvectors required to have negative eigenvalues: R9 R12 D21 D12 D15 1 -0.60007 -0.55853 0.18465 0.16670 0.16237 D17 D10 D7 R8 A28 1 -0.15885 -0.15064 -0.14433 0.13712 0.13045 RFO step: Lambda0=2.070152182D-09 Lambda=-2.65884560D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08217 R2 2.64094 -0.00003 0.00000 -0.00006 -0.00006 2.64088 R3 2.61125 0.00003 0.00000 0.00010 0.00010 2.61135 R4 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R5 2.61138 -0.00004 0.00000 -0.00006 -0.00006 2.61133 R6 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R7 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R8 2.61327 0.00001 0.00000 0.00007 0.00007 2.61334 R9 4.00489 0.00001 0.00000 -0.00018 -0.00018 4.00472 R10 2.07800 0.00000 0.00000 0.00000 0.00000 2.07801 R11 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R12 4.00491 0.00001 0.00000 0.00000 0.00000 4.00491 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R15 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 A1 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 A2 2.08823 0.00000 0.00000 0.00000 0.00000 2.08823 A3 2.11504 0.00000 0.00000 -0.00001 -0.00001 2.11503 A4 2.06632 0.00000 0.00000 0.00003 0.00003 2.06636 A5 2.11503 0.00001 0.00000 0.00001 0.00001 2.11504 A6 2.08827 -0.00001 0.00000 -0.00005 -0.00005 2.08822 A7 2.01195 0.00000 0.00000 0.00006 0.00006 2.01201 A8 2.09420 0.00000 0.00000 0.00001 0.00001 2.09421 A9 1.57383 0.00000 0.00000 0.00009 0.00009 1.57392 A10 2.09463 0.00000 0.00000 -0.00009 -0.00009 2.09454 A11 1.58575 0.00000 0.00000 0.00008 0.00008 1.58583 A12 1.91892 -0.00001 0.00000 -0.00011 -0.00011 1.91881 A13 2.09459 -0.00001 0.00000 -0.00006 -0.00006 2.09454 A14 2.09422 0.00001 0.00000 0.00003 0.00003 2.09425 A15 1.91875 0.00000 0.00000 0.00010 0.00010 1.91885 A16 2.01198 0.00000 0.00000 0.00003 0.00003 2.01202 A17 1.58581 0.00000 0.00000 0.00001 0.00001 1.58583 A18 1.57390 -0.00001 0.00000 -0.00011 -0.00011 1.57379 A19 1.73378 -0.00001 0.00000 -0.00003 -0.00003 1.73375 A20 2.09448 0.00000 0.00000 -0.00006 -0.00006 2.09442 A21 2.11610 0.00000 0.00000 0.00002 0.00002 2.11611 A22 1.77379 0.00001 0.00000 0.00010 0.00010 1.77389 A23 1.55103 0.00000 0.00000 0.00007 0.00007 1.55110 A24 2.00267 0.00000 0.00000 -0.00001 -0.00001 2.00266 A25 1.73375 0.00001 0.00000 0.00010 0.00010 1.73385 A26 2.11610 0.00000 0.00000 0.00004 0.00004 2.11613 A27 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A28 1.55123 -0.00001 0.00000 -0.00016 -0.00016 1.55107 A29 1.77379 0.00000 0.00000 0.00010 0.00010 1.77389 A30 2.00268 0.00000 0.00000 -0.00005 -0.00005 2.00263 D1 -0.00017 0.00000 0.00000 0.00018 0.00018 0.00001 D2 2.96454 0.00000 0.00000 0.00015 0.00015 2.96469 D3 -2.96484 0.00000 0.00000 0.00017 0.00017 -2.96467 D4 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D5 -1.91924 0.00000 0.00000 -0.00016 -0.00016 -1.91940 D6 -0.01120 0.00000 0.00000 -0.00008 -0.00008 -0.01128 D7 2.71674 0.00000 0.00000 -0.00023 -0.00023 2.71651 D8 1.04325 0.00000 0.00000 -0.00015 -0.00015 1.04309 D9 2.95128 0.00000 0.00000 -0.00008 -0.00008 2.95121 D10 -0.60396 0.00000 0.00000 -0.00023 -0.00023 -0.60418 D11 -1.04303 0.00000 0.00000 -0.00011 -0.00011 -1.04313 D12 0.60439 -0.00001 0.00000 -0.00022 -0.00022 0.60417 D13 -2.95102 -0.00001 0.00000 -0.00029 -0.00029 -2.95131 D14 1.91949 0.00000 0.00000 -0.00013 -0.00013 1.91936 D15 -2.71628 -0.00001 0.00000 -0.00024 -0.00024 -2.71652 D16 0.01150 -0.00001 0.00000 -0.00032 -0.00032 0.01118 D17 2.69676 0.00001 0.00000 0.00009 0.00009 2.69685 D18 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D19 -1.78565 0.00000 0.00000 0.00014 0.00014 -1.78551 D20 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00011 D21 -2.69683 0.00000 0.00000 0.00010 0.00010 -2.69673 D22 1.80077 0.00000 0.00000 0.00016 0.00016 1.80093 D23 -1.80083 0.00001 0.00000 0.00013 0.00013 -1.80070 D24 1.78553 0.00000 0.00000 0.00012 0.00012 1.78565 D25 -0.00005 0.00001 0.00000 0.00018 0.00018 0.00013 D26 3.03755 0.00000 0.00000 -0.00011 -0.00011 3.03745 D27 0.91695 0.00000 0.00000 -0.00013 -0.00013 0.91683 D28 -1.09105 0.00000 0.00000 -0.00004 -0.00004 -1.09110 D29 -1.23358 0.00000 0.00000 -0.00004 -0.00004 -1.23362 D30 2.92901 0.00000 0.00000 -0.00006 -0.00006 2.92895 D31 0.92100 0.00000 0.00000 0.00002 0.00002 0.92102 D32 0.90482 0.00000 0.00000 -0.00014 -0.00014 0.90468 D33 -1.21578 -0.00001 0.00000 -0.00015 -0.00015 -1.21594 D34 3.05940 0.00000 0.00000 -0.00007 -0.00007 3.05933 D35 -0.90479 0.00001 0.00000 -0.00009 -0.00009 -0.90489 D36 -3.05947 0.00001 0.00000 -0.00005 -0.00005 -3.05952 D37 1.21577 0.00001 0.00000 -0.00006 -0.00006 1.21571 D38 1.23355 0.00000 0.00000 -0.00012 -0.00012 1.23342 D39 -0.92112 0.00000 0.00000 -0.00008 -0.00008 -0.92121 D40 -2.92907 0.00000 0.00000 -0.00009 -0.00009 -2.92916 D41 -3.03755 0.00000 0.00000 -0.00010 -0.00010 -3.03764 D42 1.09097 0.00000 0.00000 -0.00005 -0.00005 1.09091 D43 -0.91698 0.00000 0.00000 -0.00006 -0.00006 -0.91704 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.225900D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3818 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,14) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,14) 2.1193 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1002 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3931 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6467 -DE/DX = 0.0 ! ! A3 A(3,1,11) 121.1827 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3917 -DE/DX = 0.0 ! ! A5 A(1,3,14) 121.1821 -DE/DX = 0.0 ! ! A6 A(4,3,14) 119.6489 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2762 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9888 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.1738 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0135 -DE/DX = 0.0 ! ! A11 A(7,5,14) 90.8567 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.9458 -DE/DX = 0.0 ! ! A13 A(5,8,9) 120.0114 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.99 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.9363 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2782 -DE/DX = 0.0 ! ! A17 A(9,8,11) 90.8604 -DE/DX = 0.0 ! ! A18 A(10,8,11) 90.1779 -DE/DX = 0.0 ! ! A19 A(1,11,8) 99.3385 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.005 -DE/DX = 0.0 ! ! A21 A(1,11,13) 121.2433 -DE/DX = 0.0 ! ! A22 A(8,11,12) 101.6305 -DE/DX = 0.0 ! ! A23 A(8,11,13) 88.8674 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7443 -DE/DX = 0.0 ! ! A25 A(3,14,5) 99.3364 -DE/DX = 0.0 ! ! A26 A(3,14,15) 121.2433 -DE/DX = 0.0 ! ! A27 A(3,14,16) 120.0007 -DE/DX = 0.0 ! ! A28 A(5,14,15) 88.8788 -DE/DX = 0.0 ! ! A29 A(5,14,16) 101.6307 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7452 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0096 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 169.8556 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -169.8727 -DE/DX = 0.0 ! ! D4 D(11,1,3,14) -0.0076 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) -109.9645 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -0.6419 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) 155.6577 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) 59.7735 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 169.0961 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -34.6042 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) -59.761 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 34.6289 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -169.0809 -DE/DX = 0.0 ! ! D14 D(4,3,14,5) 109.9786 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -155.6314 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 0.6587 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 154.513 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0038 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.3102 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.0004 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -154.5172 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.1764 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) -103.1799 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) 102.3033 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0031 -DE/DX = 0.0 ! ! D26 D(6,5,14,3) 174.039 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 52.5375 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.5126 -DE/DX = 0.0 ! ! D29 D(7,5,14,3) -70.6788 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 167.8198 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7696 -DE/DX = 0.0 ! ! D32 D(8,5,14,3) 51.8422 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -69.6592 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.2906 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -51.8409 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2946 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 69.6586 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) 70.6771 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) -52.7765 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -167.8233 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -174.0385 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 62.5078 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -52.539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778843 0.981211 1.196756 2 1 0 -1.242600 1.311630 2.100813 3 6 0 -3.175577 0.946116 1.228123 4 1 0 -3.686597 1.250070 2.155756 5 6 0 -3.256127 2.415308 -1.049208 6 1 0 -3.816872 2.051135 -1.922959 7 1 0 -3.808755 3.098432 -0.388049 8 6 0 -1.874028 2.449987 -1.080281 9 1 0 -1.327234 3.160717 -0.443830 10 1 0 -1.335524 2.113342 -1.978708 11 6 0 -1.085375 0.814810 0.013192 12 1 0 -0.006879 1.021915 -0.025591 13 1 0 -1.453384 0.139107 -0.774002 14 6 0 -3.912248 0.743926 0.076584 15 1 0 -3.546651 0.086445 -0.727004 16 1 0 -5.000400 0.896853 0.086487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397528 2.152113 0.000000 4 H 2.152091 2.445390 1.101832 0.000000 5 C 3.046861 3.898081 2.711319 3.437278 0.000000 6 H 3.876973 4.833682 3.400241 4.158677 1.100225 7 H 3.333883 3.996530 2.765030 3.146794 1.099631 8 C 2.711321 3.437138 3.047029 3.898352 1.382883 9 H 2.765089 3.146664 3.334105 3.996876 2.154703 10 H 3.400268 4.158590 3.877109 4.833899 2.154964 11 C 1.381815 2.151677 2.421207 3.397998 2.898698 12 H 2.153055 2.476396 3.408547 4.283767 3.680618 13 H 2.167706 3.111881 2.761470 3.847722 2.916627 14 C 2.421262 3.398061 1.381885 2.151757 2.119298 15 H 2.761631 3.847894 2.167776 3.111899 2.368928 16 H 3.408554 4.283762 2.153076 2.476432 2.576431 6 7 8 9 10 6 H 0.000000 7 H 1.858184 0.000000 8 C 2.154955 2.154724 0.000000 9 H 3.101175 2.482929 1.099632 0.000000 10 H 2.482753 3.101205 1.100221 1.858201 0.000000 11 C 3.569069 3.576692 2.119306 2.402216 2.390904 12 H 4.378966 4.347133 2.576433 2.548084 2.602148 13 H 3.249927 3.801886 2.368737 3.042212 2.315774 14 C 2.390829 2.402144 2.898849 3.576871 3.569178 15 H 2.315887 3.042311 2.916985 3.802255 3.250255 16 H 2.602110 2.547971 3.680730 4.347236 4.379062 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100763 1.852524 0.000000 14 C 2.828473 3.916584 2.671201 0.000000 15 H 2.671383 3.727878 2.094457 1.100771 0.000000 16 H 3.916570 4.996344 3.727726 1.098889 1.852542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254734 0.699323 -0.286687 2 1 0 -1.842386 1.223552 -1.057338 3 6 0 -1.255423 -0.698204 -0.286674 4 1 0 -1.843723 -1.221838 -1.057221 5 6 0 1.455669 -0.692036 -0.252108 6 1 0 2.000216 -1.242258 0.529697 7 1 0 1.300138 -1.241967 -1.191563 8 6 0 1.456353 0.690847 -0.252062 9 1 0 1.301368 1.240962 -1.191500 10 1 0 2.001383 1.240495 0.529806 11 6 0 -0.383127 1.414361 0.512334 12 1 0 -0.271015 2.498260 0.370405 13 1 0 -0.088975 1.047125 1.507468 14 6 0 -0.384366 -1.414111 0.512289 15 1 0 -0.090034 -1.047332 1.507547 16 1 0 -0.273201 -2.498083 0.370145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764178 3.8582694 2.4541456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165121 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165130 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878535 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212144 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895386 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891994 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891993 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895380 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169142 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897606 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 0.890074 0.000000 0.000000 0.000000 14 C 0.000000 4.169138 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.897611 Mulliken charges: 1 1 C -0.165121 2 H 0.121464 3 C -0.165130 4 H 0.121465 5 C -0.212144 6 H 0.104614 7 H 0.108006 8 C -0.212142 9 H 0.108007 10 H 0.104620 11 C -0.169142 12 H 0.102394 13 H 0.109926 14 C -0.169138 15 H 0.109933 16 H 0.102389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043657 3 C -0.043665 5 C 0.000476 8 C 0.000484 11 C 0.043178 14 C 0.043183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0003 Z= 0.1266 Tot= 0.5605 N-N= 1.421994766315D+02 E-N=-2.403666564921D+02 KE=-2.140085953999D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RAM1|ZDO|C6H10|QL811|18-Mar-2014|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||qlodatsOPTFREQ| |0,1|C,-1.7788427602,0.981210715,1.1967561736|H,-1.2425996902,1.311630 2299,2.1008131906|C,-3.175577408,0.9461156875,1.2281228789|H,-3.686597 3553,1.2500695075,2.1557561848|C,-3.2561273714,2.4153079135,-1.0492083 868|H,-3.8168716229,2.0511348259,-1.9229587491|H,-3.8087549844,3.09843 24973,-0.3880488288|C,-1.8740281624,2.4499869505,-1.0802811756|H,-1.32 72343733,3.1607167097,-0.4438300438|H,-1.3355241244,2.1133419883,-1.97 87078815|C,-1.0853749827,0.8148104745,0.0131917211|H,-0.0068787736,1.0 219151617,-0.0255913578|H,-1.4533841389,0.1391070154,-0.7740019402|C,- 3.912248453,0.7439255558,0.0765841326|H,-3.546651459,0.0864452858,-0.7 270044705|H,-5.0003996903,0.8968525117,0.0864867026||Version=EM64W-G09 RevD.01|State=1-A|HF=0.1116547|RMSD=6.819e-009|RMSF=1.452e-005|Dipole= -0.0065845,0.0771674,-0.2064579|PG=C01 [X(C6H10)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:34:17 2014. 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: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" -------------- qlodatsOPTFREQ -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7788427602,0.981210715,1.1967561736 H,0,-1.2425996902,1.3116302299,2.1008131906 C,0,-3.175577408,0.9461156875,1.2281228789 H,0,-3.6865973553,1.2500695075,2.1557561848 C,0,-3.2561273714,2.4153079135,-1.0492083868 H,0,-3.8168716229,2.0511348259,-1.9229587491 H,0,-3.8087549844,3.0984324973,-0.3880488288 C,0,-1.8740281624,2.4499869505,-1.0802811756 H,0,-1.3272343733,3.1607167097,-0.4438300438 H,0,-1.3355241244,2.1133419883,-1.9787078815 C,0,-1.0853749827,0.8148104745,0.0131917211 H,0,-0.0068787736,1.0219151617,-0.0255913578 H,0,-1.4533841389,0.1391070154,-0.7740019402 C,0,-3.912248453,0.7439255558,0.0765841326 H,0,-3.546651459,0.0864452858,-0.7270044705 H,0,-5.0003996903,0.8968525117,0.0864867026 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1193 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3931 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 119.6467 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 121.1827 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3917 calculate D2E/DX2 analytically ! ! A5 A(1,3,14) 121.1821 calculate D2E/DX2 analytically ! ! A6 A(4,3,14) 119.6489 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.2762 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9888 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 90.1738 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0135 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 90.8567 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 109.9458 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 120.0114 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.99 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.9363 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.2782 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 90.8604 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 90.1779 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 99.3385 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 120.005 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 121.2433 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 101.6305 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 88.8674 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.7443 calculate D2E/DX2 analytically ! ! A25 A(3,14,5) 99.3364 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 121.2433 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 120.0007 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 88.8788 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 101.6307 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.7452 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0096 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,14) 169.8556 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) -169.8727 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,14) -0.0076 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) -109.9645 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) -0.6419 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) 155.6577 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) 59.7735 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 169.0961 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -34.6042 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) -59.761 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 34.6289 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -169.0809 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,5) 109.9786 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -155.6314 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 0.6587 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 154.513 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0038 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -102.3102 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -0.0004 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -154.5172 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 103.1764 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) -103.1799 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) 102.3033 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) -0.0031 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,3) 174.039 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 52.5375 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -62.5126 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,3) -70.6788 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 167.8198 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 52.7696 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,3) 51.8422 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -69.6592 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.2906 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -51.8409 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.2946 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 69.6586 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) 70.6771 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) -52.7765 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -167.8233 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -174.0385 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 62.5078 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -52.539 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778843 0.981211 1.196756 2 1 0 -1.242600 1.311630 2.100813 3 6 0 -3.175577 0.946116 1.228123 4 1 0 -3.686597 1.250070 2.155756 5 6 0 -3.256127 2.415308 -1.049208 6 1 0 -3.816872 2.051135 -1.922959 7 1 0 -3.808755 3.098432 -0.388049 8 6 0 -1.874028 2.449987 -1.080281 9 1 0 -1.327234 3.160717 -0.443830 10 1 0 -1.335524 2.113342 -1.978708 11 6 0 -1.085375 0.814810 0.013192 12 1 0 -0.006879 1.021915 -0.025591 13 1 0 -1.453384 0.139107 -0.774002 14 6 0 -3.912248 0.743926 0.076584 15 1 0 -3.546651 0.086445 -0.727004 16 1 0 -5.000400 0.896853 0.086487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397528 2.152113 0.000000 4 H 2.152091 2.445390 1.101832 0.000000 5 C 3.046861 3.898081 2.711319 3.437278 0.000000 6 H 3.876973 4.833682 3.400241 4.158677 1.100225 7 H 3.333883 3.996530 2.765030 3.146794 1.099631 8 C 2.711321 3.437138 3.047029 3.898352 1.382883 9 H 2.765089 3.146664 3.334105 3.996876 2.154703 10 H 3.400268 4.158590 3.877109 4.833899 2.154964 11 C 1.381815 2.151677 2.421207 3.397998 2.898698 12 H 2.153055 2.476396 3.408547 4.283767 3.680618 13 H 2.167706 3.111881 2.761470 3.847722 2.916627 14 C 2.421262 3.398061 1.381885 2.151757 2.119298 15 H 2.761631 3.847894 2.167776 3.111899 2.368928 16 H 3.408554 4.283762 2.153076 2.476432 2.576431 6 7 8 9 10 6 H 0.000000 7 H 1.858184 0.000000 8 C 2.154955 2.154724 0.000000 9 H 3.101175 2.482929 1.099632 0.000000 10 H 2.482753 3.101205 1.100221 1.858201 0.000000 11 C 3.569069 3.576692 2.119306 2.402216 2.390904 12 H 4.378966 4.347133 2.576433 2.548084 2.602148 13 H 3.249927 3.801886 2.368737 3.042212 2.315774 14 C 2.390829 2.402144 2.898849 3.576871 3.569178 15 H 2.315887 3.042311 2.916985 3.802255 3.250255 16 H 2.602110 2.547971 3.680730 4.347236 4.379062 11 12 13 14 15 11 C 0.000000 12 H 1.098886 0.000000 13 H 1.100763 1.852524 0.000000 14 C 2.828473 3.916584 2.671201 0.000000 15 H 2.671383 3.727878 2.094457 1.100771 0.000000 16 H 3.916570 4.996344 3.727726 1.098889 1.852542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254734 0.699323 -0.286687 2 1 0 -1.842386 1.223552 -1.057338 3 6 0 -1.255423 -0.698204 -0.286674 4 1 0 -1.843723 -1.221838 -1.057221 5 6 0 1.455669 -0.692036 -0.252108 6 1 0 2.000216 -1.242258 0.529697 7 1 0 1.300138 -1.241967 -1.191563 8 6 0 1.456353 0.690847 -0.252062 9 1 0 1.301368 1.240962 -1.191500 10 1 0 2.001383 1.240495 0.529806 11 6 0 -0.383127 1.414361 0.512334 12 1 0 -0.271015 2.498260 0.370405 13 1 0 -0.088975 1.047125 1.507468 14 6 0 -0.384366 -1.414111 0.512289 15 1 0 -0.090034 -1.047332 1.507547 16 1 0 -0.273201 -2.498083 0.370145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764178 3.8582694 2.4541456 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1994766315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654657618 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.29D-09 Max=3.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165121 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165130 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878535 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212144 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895386 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891994 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212142 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891993 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895380 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169142 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897606 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 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 0.890074 0.000000 0.000000 0.000000 14 C 0.000000 4.169138 0.000000 0.000000 15 H 0.000000 0.000000 0.890067 0.000000 16 H 0.000000 0.000000 0.000000 0.897611 Mulliken charges: 1 1 C -0.165121 2 H 0.121464 3 C -0.165130 4 H 0.121465 5 C -0.212144 6 H 0.104614 7 H 0.108006 8 C -0.212142 9 H 0.108007 10 H 0.104620 11 C -0.169142 12 H 0.102394 13 H 0.109926 14 C -0.169138 15 H 0.109933 16 H 0.102389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043657 3 C -0.043665 5 C 0.000476 8 C 0.000484 11 C 0.043178 14 C 0.043183 APT charges: 1 1 C -0.168946 2 H 0.101529 3 C -0.168956 4 H 0.101537 5 C -0.129089 6 H 0.064620 7 H 0.052436 8 C -0.129072 9 H 0.052442 10 H 0.064627 11 C -0.032851 12 H 0.067356 13 H 0.044902 14 C -0.032822 15 H 0.044906 16 H 0.067342 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067416 3 C -0.067419 5 C -0.012032 8 C -0.012003 11 C 0.079407 14 C 0.079426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0003 Z= 0.1266 Tot= 0.5605 N-N= 1.421994766315D+02 E-N=-2.403666564943D+02 KE=-2.140085953963D+01 Exact polarizability: 66.758 0.005 74.361 8.395 -0.004 41.028 Approx polarizability: 55.343 0.006 63.270 7.304 -0.004 28.364 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.0589 -2.4559 -0.0596 -0.0032 0.0209 1.8576 Low frequencies --- 2.6711 147.1985 246.6982 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3294661 1.4056529 1.2374997 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 -- -956.0589 147.1985 246.6982 Red. masses -- 6.2265 1.9527 4.8564 Frc consts -- 3.3533 0.0249 0.1741 IR Inten -- 5.6223 0.2693 0.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 0.12 -0.05 -0.13 -0.02 0.09 0.11 0.22 -0.03 -0.09 3 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 6 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 7 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 8 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 9 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 10 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 11 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 12 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 13 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 14 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 15 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 16 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 4 5 6 A A A Frequencies -- 272.3878 389.6904 422.0794 Red. masses -- 2.8228 2.8258 2.0644 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4652 0.0431 2.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.01 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 6 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 7 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 8 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 9 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 10 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 11 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 12 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 13 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 14 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 15 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 16 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 7 8 9 A A A Frequencies -- 506.0117 629.6412 685.3915 Red. masses -- 3.5559 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8486 0.5520 1.2966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 0.01 0.00 0.02 2 1 -0.25 0.07 0.25 0.24 -0.03 0.06 0.03 0.00 0.00 3 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 0.01 0.00 0.02 4 1 0.25 0.06 -0.25 -0.24 -0.03 -0.06 0.03 0.00 0.00 5 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 6 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 -0.38 0.11 0.29 7 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 0.48 -0.11 -0.06 8 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 9 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 0.48 0.11 -0.06 10 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 -0.38 -0.11 0.29 11 6 0.13 0.00 -0.08 0.02 0.07 0.07 0.00 0.00 0.01 12 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 0.05 13 1 0.02 0.18 0.02 0.08 0.48 0.19 -0.01 -0.03 0.01 14 6 -0.13 0.00 0.08 -0.01 0.07 -0.07 0.00 0.00 0.01 15 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 -0.01 0.03 0.01 16 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.4725 816.7510 876.3082 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2766 0.3668 0.3661 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 2 1 -0.31 0.03 0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 3 6 0.05 0.00 -0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 4 1 -0.31 -0.03 0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 5 6 -0.02 0.00 0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 6 1 0.00 0.02 0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 7 1 0.01 -0.01 0.02 0.04 0.02 -0.04 -0.09 -0.42 0.26 8 6 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 9 1 0.01 0.01 0.02 -0.04 0.02 0.03 -0.09 0.42 0.26 10 1 0.00 -0.02 0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 11 6 0.00 0.03 -0.02 0.02 0.04 -0.03 0.00 0.00 0.00 12 1 -0.35 0.11 0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 13 1 0.25 -0.14 -0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 14 6 0.00 -0.03 -0.02 -0.02 0.04 0.03 0.00 0.00 0.00 15 1 0.25 0.14 -0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 -0.35 -0.11 0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.1879 923.2305 938.4609 Red. masses -- 1.2153 1.1518 1.0717 Frc consts -- 0.6010 0.5784 0.5561 IR Inten -- 2.2922 29.2057 0.9503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.05 -0.01 0.05 -0.01 0.00 -0.01 2 1 0.08 -0.02 -0.06 0.38 -0.05 -0.32 -0.01 -0.02 -0.03 3 6 0.01 -0.03 0.02 -0.05 0.01 0.05 0.01 0.00 0.01 4 1 0.08 0.02 -0.06 0.38 0.05 -0.32 0.01 -0.02 0.03 5 6 -0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 -0.05 6 1 -0.29 -0.05 0.13 0.08 -0.01 -0.05 -0.42 -0.03 0.22 7 1 -0.27 0.00 0.09 0.09 0.04 -0.03 0.49 0.04 -0.14 8 6 -0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 0.05 9 1 -0.27 0.00 0.09 0.09 -0.04 -0.03 -0.49 0.04 0.14 10 1 -0.28 0.05 0.13 0.08 0.01 -0.05 0.42 -0.03 -0.22 11 6 0.03 -0.01 -0.04 0.02 -0.01 -0.03 0.00 0.00 -0.01 12 1 0.32 -0.05 -0.02 -0.37 0.05 0.13 0.01 -0.01 -0.03 13 1 0.34 -0.20 -0.20 0.25 -0.01 -0.09 0.06 0.00 -0.02 14 6 0.03 0.01 -0.04 0.02 0.01 -0.03 0.00 0.00 0.01 15 1 0.34 0.20 -0.20 0.25 0.01 -0.09 -0.06 0.00 0.02 16 1 0.32 0.05 -0.02 -0.37 -0.05 0.13 -0.01 -0.01 0.03 16 17 18 A A A Frequencies -- 984.3440 992.5182 1046.3784 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6392 2.4806 1.3713 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 -0.01 0.00 0.00 2 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 -0.04 -0.02 0.01 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 0.01 0.00 0.00 4 1 0.49 0.04 -0.42 0.02 0.13 -0.12 0.04 -0.02 -0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 6 1 0.01 0.02 0.00 0.12 0.03 -0.06 -0.32 -0.06 0.17 7 1 0.04 0.00 0.00 0.07 0.01 -0.03 -0.26 -0.12 0.11 8 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.03 9 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 0.26 -0.12 -0.11 10 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 0.32 -0.07 -0.17 11 6 -0.02 0.01 0.02 0.01 0.09 -0.04 0.03 0.00 -0.01 12 1 0.15 -0.02 -0.06 0.26 0.11 0.42 -0.27 0.06 0.16 13 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 -0.36 0.10 0.15 14 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 -0.03 0.00 0.01 15 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 0.36 0.10 -0.15 16 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 0.27 0.06 -0.16 19 20 21 A A A Frequencies -- 1088.5047 1100.6143 1101.0998 Red. masses -- 1.5750 1.2070 1.3601 Frc consts -- 1.0995 0.8614 0.9716 IR Inten -- 0.1021 35.2713 0.0471 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 0.04 -0.02 2 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 0.14 0.04 3 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 4 1 0.01 0.21 -0.02 -0.01 -0.05 0.01 0.00 0.14 -0.04 5 6 0.04 0.01 -0.01 -0.04 0.00 0.02 -0.08 -0.01 0.02 6 1 -0.12 -0.04 0.06 0.31 0.09 -0.15 0.28 0.10 -0.13 7 1 -0.20 -0.01 0.04 0.35 0.11 -0.11 0.31 0.04 -0.08 8 6 -0.04 0.01 0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 9 1 0.20 -0.01 -0.04 0.35 -0.11 -0.11 -0.30 0.04 0.07 10 1 0.12 -0.04 -0.06 0.31 -0.09 -0.15 -0.27 0.10 0.13 11 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.05 -0.06 -0.02 12 1 -0.21 -0.11 -0.36 0.27 -0.04 -0.12 -0.38 0.00 -0.02 13 1 0.37 0.22 0.02 0.34 -0.05 -0.11 -0.24 0.19 0.15 14 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 15 1 -0.37 0.22 -0.02 0.34 0.05 -0.10 0.24 0.19 -0.15 16 1 0.21 -0.11 0.36 0.26 0.04 -0.12 0.38 0.00 0.01 22 23 24 A A A Frequencies -- 1170.6352 1208.2930 1268.0032 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0809 0.2402 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 7 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 8 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 10 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 11 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 12 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 14 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 15 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 16 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 25 26 27 A A A Frequencies -- 1353.7213 1370.8818 1393.0752 Red. masses -- 1.1964 1.2491 1.1026 Frc consts -- 1.2918 1.3830 1.2607 IR Inten -- 0.0220 0.4081 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 5 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 6 1 0.08 0.39 0.16 -0.02 0.25 0.17 0.02 0.17 0.12 7 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 8 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 9 1 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 10 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 11 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 12 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 0.22 0.03 0.40 13 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 0.13 0.40 0.10 14 6 -0.02 0.02 -0.04 0.04 0.00 0.04 0.02 -0.02 0.03 15 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 16 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 28 29 30 A A A Frequencies -- 1395.6096 1484.1080 1540.6233 Red. masses -- 1.1157 1.8380 3.7971 Frc consts -- 1.2803 2.3853 5.3100 IR Inten -- 0.2965 0.9742 3.6768 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 2 1 -0.02 -0.06 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 3 6 -0.01 0.01 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 4 1 0.02 -0.06 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 5 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 6 1 0.03 0.36 0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 7 1 -0.16 0.37 -0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 8 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 9 1 0.16 0.37 0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 10 1 -0.03 0.36 -0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 11 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 12 1 -0.10 -0.01 -0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 13 1 -0.08 -0.17 -0.04 -0.03 -0.42 -0.07 -0.19 0.03 0.08 14 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 15 1 0.08 -0.17 0.04 -0.03 0.42 -0.07 -0.19 -0.03 0.08 16 1 0.10 -0.01 0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7506 1720.3894 3144.6518 Red. masses -- 6.6529 8.8667 1.0978 Frc consts -- 11.1919 15.4621 6.3963 IR Inten -- 3.8896 0.0623 0.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.20 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 -0.01 0.01 -0.05 0.04 -0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 5 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 6 1 -0.05 -0.03 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 7 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 8 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 9 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 10 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 11 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 12 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.08 0.01 13 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.16 14 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 15 1 0.07 0.21 0.09 -0.12 -0.17 0.01 -0.05 -0.06 -0.17 16 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.09 -0.01 34 35 36 A A A Frequencies -- 3149.1882 3150.6625 3174.1840 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3835 6.5807 IR Inten -- 3.0279 0.7763 7.6744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 0.14 -0.13 0.18 -0.19 0.17 -0.24 0.04 -0.03 0.05 3 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 0.14 0.13 0.18 0.18 0.17 0.24 0.03 0.03 0.04 5 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 6 1 0.02 -0.03 0.03 -0.08 0.09 -0.11 -0.28 0.30 -0.40 7 1 0.00 0.02 0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 8 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 9 1 0.00 -0.02 0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 10 1 0.02 0.03 0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 11 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 12 1 0.04 0.30 -0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 13 1 -0.16 0.18 -0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 14 6 0.01 0.04 0.04 0.01 0.03 0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 -0.53 -0.14 -0.15 -0.45 0.00 0.00 -0.02 16 1 0.04 -0.31 -0.02 0.04 -0.27 -0.02 0.01 -0.05 -0.01 37 38 39 A A A Frequencies -- 3174.6227 3183.4913 3187.2416 Red. masses -- 1.0850 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2889 IR Inten -- 12.3858 42.2099 18.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.06 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.06 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 6 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 7 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 9 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 10 1 0.00 0.01 0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 11 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 12 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 13 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.03 0.06 14 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 15 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 16 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 -0.01 40 41 42 A A A Frequencies -- 3195.8936 3197.8466 3198.5548 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3293 6.3561 6.3319 IR Inten -- 2.2446 4.4183 40.6442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 -0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 5 6 0.01 -0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 6 1 -0.14 0.14 -0.21 0.05 -0.04 0.07 0.18 -0.18 0.27 7 1 0.05 0.16 0.29 -0.01 -0.03 -0.06 -0.06 -0.19 -0.34 8 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.03 0.00 9 1 -0.05 0.16 -0.29 -0.01 0.02 -0.04 0.06 -0.19 0.35 10 1 0.14 0.14 0.21 0.04 0.03 0.05 -0.19 -0.18 -0.27 11 6 0.01 0.03 0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 12 1 -0.05 -0.46 0.07 0.06 0.60 -0.09 -0.04 -0.38 0.05 13 1 -0.07 0.10 -0.25 0.08 -0.12 0.29 -0.06 0.09 -0.22 14 6 -0.01 0.03 -0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 15 1 0.07 0.11 0.26 0.08 0.13 0.29 0.06 0.08 0.21 16 1 0.05 -0.47 -0.07 0.06 -0.61 -0.09 0.04 -0.35 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 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 -- 412.37863 467.75925 735.38473 X 0.99964 0.00020 0.02693 Y -0.00020 1.00000 -0.00001 Z -0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37642 3.85827 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.7 (Joules/Mol) 88.86847 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.79 354.94 391.90 560.68 607.28 (Kelvin) 728.04 905.91 986.12 1049.55 1175.12 1260.81 1318.19 1328.32 1350.23 1416.25 1428.01 1505.50 1566.11 1583.54 1584.24 1684.28 1738.46 1824.37 1947.70 1972.39 2004.32 2007.97 2135.30 2216.61 2431.17 2475.25 4524.45 4530.97 4533.09 4566.94 4567.57 4580.33 4585.72 4598.17 4600.98 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207871D-51 -51.682207 -119.002679 Total V=0 0.287577D+14 13.458754 30.989925 Vib (Bot) 0.527513D-64 -64.277767 -148.005028 Vib (Bot) 1 0.137862D+01 0.139446 0.321087 Vib (Bot) 2 0.792366D+00 -0.101074 -0.232731 Vib (Bot) 3 0.708642D+00 -0.149573 -0.344404 Vib (Bot) 4 0.460804D+00 -0.336484 -0.774783 Vib (Bot) 5 0.415348D+00 -0.381588 -0.878638 Vib (Bot) 6 0.323064D+00 -0.490711 -1.129905 Vib (V=0) 0.729782D+01 0.863193 1.987576 Vib (V=0) 1 0.196649D+01 0.293693 0.676253 Vib (V=0) 2 0.143693D+01 0.157437 0.362511 Vib (V=0) 3 0.136728D+01 0.135857 0.312823 Vib (V=0) 4 0.117996D+01 0.071866 0.165477 Vib (V=0) 5 0.115001D+01 0.060702 0.139771 Vib (V=0) 6 0.109529D+01 0.039529 0.091019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134823D+06 5.129763 11.811716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049434 -0.000001443 0.000027709 2 1 -0.000002600 -0.000002170 0.000001978 3 6 0.000016834 -0.000005491 -0.000034195 4 1 -0.000004298 0.000007080 -0.000001682 5 6 -0.000017939 0.000007312 -0.000022594 6 1 -0.000000825 -0.000002665 0.000003426 7 1 0.000002658 0.000001426 0.000005499 8 6 0.000004149 0.000010350 -0.000009895 9 1 0.000001316 -0.000002128 0.000004629 10 1 0.000002103 -0.000002149 0.000003529 11 6 0.000023164 -0.000006080 -0.000024783 12 1 -0.000000674 -0.000003624 0.000005367 13 1 0.000005672 -0.000003307 -0.000005844 14 6 0.000019042 -0.000003462 0.000046458 15 1 -0.000002561 0.000013437 -0.000003716 16 1 0.000003393 -0.000007086 0.000004115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049434 RMS 0.000014519 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038119 RMS 0.000007876 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 --- -0.09590 0.00173 0.01117 0.01186 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06488 Eigenvalues --- 0.06679 0.06758 0.08097 0.10012 0.11566 Eigenvalues --- 0.11660 0.13407 0.15901 0.34581 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46853 0.60916 Eigenvalues --- 0.61217 0.72706 Eigenvectors required to have negative eigenvalues: R9 R12 D17 D21 R8 1 0.57801 0.57797 0.17506 -0.17505 -0.15638 D12 D10 D15 D7 R2 1 -0.15251 0.15250 -0.14059 0.14059 0.13473 Angle between quadratic step and forces= 66.40 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009337 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64094 -0.00003 0.00000 -0.00009 -0.00009 2.64085 R3 2.61125 0.00003 0.00000 0.00009 0.00009 2.61134 R4 2.08216 0.00000 0.00000 0.00002 0.00002 2.08218 R5 2.61138 -0.00004 0.00000 -0.00005 -0.00005 2.61134 R6 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R7 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R8 2.61327 0.00001 0.00000 0.00006 0.00006 2.61333 R9 4.00489 0.00001 0.00000 -0.00006 -0.00006 4.00483 R10 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R11 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R12 4.00491 0.00001 0.00000 -0.00008 -0.00008 4.00483 R13 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R14 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R15 2.08016 -0.00001 0.00000 -0.00001 -0.00001 2.08015 R16 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 A1 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A2 2.08823 0.00000 0.00000 -0.00003 -0.00003 2.08820 A3 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A4 2.06632 0.00000 0.00000 0.00002 0.00002 2.06635 A5 2.11503 0.00001 0.00000 0.00004 0.00004 2.11507 A6 2.08827 -0.00001 0.00000 -0.00007 -0.00007 2.08820 A7 2.01195 0.00000 0.00000 0.00004 0.00004 2.01199 A8 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A9 1.57383 0.00000 0.00000 0.00004 0.00004 1.57387 A10 2.09463 0.00000 0.00000 -0.00008 -0.00008 2.09455 A11 1.58575 0.00000 0.00000 0.00003 0.00003 1.58578 A12 1.91892 -0.00001 0.00000 -0.00007 -0.00007 1.91884 A13 2.09459 -0.00001 0.00000 -0.00004 -0.00004 2.09455 A14 2.09422 0.00001 0.00000 0.00002 0.00002 2.09424 A15 1.91875 0.00000 0.00000 0.00009 0.00009 1.91884 A16 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A17 1.58581 0.00000 0.00000 -0.00003 -0.00003 1.58578 A18 1.57390 -0.00001 0.00000 -0.00003 -0.00003 1.57387 A19 1.73378 -0.00001 0.00000 0.00001 0.00001 1.73379 A20 2.09448 0.00000 0.00000 -0.00010 -0.00010 2.09438 A21 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A22 1.77379 0.00001 0.00000 0.00014 0.00014 1.77392 A23 1.55103 0.00000 0.00000 0.00005 0.00005 1.55107 A24 2.00267 0.00000 0.00000 -0.00002 -0.00002 2.00265 A25 1.73375 0.00001 0.00000 0.00005 0.00005 1.73379 A26 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A27 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A28 1.55123 -0.00001 0.00000 -0.00015 -0.00015 1.55107 A29 1.77379 0.00000 0.00000 0.00013 0.00013 1.77392 A30 2.00268 0.00000 0.00000 -0.00004 -0.00004 2.00265 D1 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D2 2.96454 0.00000 0.00000 0.00013 0.00013 2.96467 D3 -2.96484 0.00000 0.00000 0.00017 0.00017 -2.96467 D4 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D5 -1.91924 0.00000 0.00000 -0.00016 -0.00016 -1.91940 D6 -0.01120 0.00000 0.00000 -0.00003 -0.00003 -0.01123 D7 2.71674 0.00000 0.00000 -0.00023 -0.00023 2.71651 D8 1.04325 0.00000 0.00000 -0.00016 -0.00016 1.04308 D9 2.95128 0.00000 0.00000 -0.00003 -0.00003 2.95126 D10 -0.60396 0.00000 0.00000 -0.00023 -0.00023 -0.60419 D11 -1.04303 0.00000 0.00000 -0.00006 -0.00006 -1.04308 D12 0.60439 -0.00001 0.00000 -0.00020 -0.00020 0.60419 D13 -2.95102 -0.00001 0.00000 -0.00024 -0.00024 -2.95126 D14 1.91949 0.00000 0.00000 -0.00009 -0.00009 1.91940 D15 -2.71628 -0.00001 0.00000 -0.00023 -0.00023 -2.71651 D16 0.01150 -0.00001 0.00000 -0.00027 -0.00027 0.01123 D17 2.69676 0.00001 0.00000 0.00003 0.00003 2.69679 D18 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D19 -1.78565 0.00000 0.00000 0.00003 0.00003 -1.78562 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -2.69683 0.00000 0.00000 0.00004 0.00004 -2.69679 D22 1.80077 0.00000 0.00000 0.00000 0.00000 1.80077 D23 -1.80083 0.00001 0.00000 0.00006 0.00006 -1.80077 D24 1.78553 0.00000 0.00000 0.00009 0.00009 1.78562 D25 -0.00005 0.00001 0.00000 0.00005 0.00005 0.00000 D26 3.03755 0.00000 0.00000 -0.00003 -0.00003 3.03753 D27 0.91695 0.00000 0.00000 -0.00006 -0.00006 0.91690 D28 -1.09105 0.00000 0.00000 0.00000 0.00000 -1.09105 D29 -1.23358 0.00000 0.00000 0.00002 0.00002 -1.23356 D30 2.92901 0.00000 0.00000 -0.00001 -0.00001 2.92900 D31 0.92100 0.00000 0.00000 0.00005 0.00005 0.92105 D32 0.90482 0.00000 0.00000 -0.00007 -0.00007 0.90475 D33 -1.21578 -0.00001 0.00000 -0.00010 -0.00010 -1.21588 D34 3.05940 0.00000 0.00000 -0.00004 -0.00004 3.05936 D35 -0.90479 0.00001 0.00000 0.00005 0.00005 -0.90475 D36 -3.05947 0.00001 0.00000 0.00011 0.00011 -3.05936 D37 1.21577 0.00001 0.00000 0.00011 0.00011 1.21588 D38 1.23355 0.00000 0.00000 0.00001 0.00001 1.23356 D39 -0.92112 0.00000 0.00000 0.00007 0.00007 -0.92105 D40 -2.92907 0.00000 0.00000 0.00007 0.00007 -2.92900 D41 -3.03755 0.00000 0.00000 0.00002 0.00002 -3.03753 D42 1.09097 0.00000 0.00000 0.00008 0.00008 1.09105 D43 -0.91698 0.00000 0.00000 0.00008 0.00008 -0.91690 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.273035D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3818 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,14) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,14) 2.1193 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(8,10) 1.1002 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1193 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0989 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1008 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3931 -DE/DX = 0.0 ! ! A2 A(2,1,11) 119.6467 -DE/DX = 0.0 ! ! A3 A(3,1,11) 121.1827 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3917 -DE/DX = 0.0 ! ! A5 A(1,3,14) 121.1821 -DE/DX = 0.0 ! ! A6 A(4,3,14) 119.6489 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.2762 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9888 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.1738 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0135 -DE/DX = 0.0 ! ! A11 A(7,5,14) 90.8567 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.9458 -DE/DX = 0.0 ! ! A13 A(5,8,9) 120.0114 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.99 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.9363 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.2782 -DE/DX = 0.0 ! ! A17 A(9,8,11) 90.8604 -DE/DX = 0.0 ! ! A18 A(10,8,11) 90.1779 -DE/DX = 0.0 ! ! A19 A(1,11,8) 99.3385 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.005 -DE/DX = 0.0 ! ! A21 A(1,11,13) 121.2433 -DE/DX = 0.0 ! ! A22 A(8,11,12) 101.6305 -DE/DX = 0.0 ! ! A23 A(8,11,13) 88.8674 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.7443 -DE/DX = 0.0 ! ! A25 A(3,14,5) 99.3364 -DE/DX = 0.0 ! ! A26 A(3,14,15) 121.2433 -DE/DX = 0.0 ! ! A27 A(3,14,16) 120.0007 -DE/DX = 0.0 ! ! A28 A(5,14,15) 88.8788 -DE/DX = 0.0 ! ! A29 A(5,14,16) 101.6307 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.7452 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0096 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 169.8556 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -169.8727 -DE/DX = 0.0 ! ! D4 D(11,1,3,14) -0.0076 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) -109.9645 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -0.6419 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) 155.6577 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) 59.7735 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 169.0961 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -34.6042 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) -59.761 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 34.6289 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -169.0809 -DE/DX = 0.0 ! ! D14 D(4,3,14,5) 109.9786 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -155.6314 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 0.6587 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 154.513 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0038 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.3102 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.0004 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -154.5172 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.1764 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) -103.1799 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) 102.3033 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0031 -DE/DX = 0.0 ! ! D26 D(6,5,14,3) 174.039 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 52.5375 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.5126 -DE/DX = 0.0 ! ! D29 D(7,5,14,3) -70.6788 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 167.8198 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7696 -DE/DX = 0.0 ! ! D32 D(8,5,14,3) 51.8422 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -69.6592 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.2906 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -51.8409 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2946 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 69.6586 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) 70.6771 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) -52.7765 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -167.8233 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -174.0385 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 62.5078 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -52.539 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RAM1|ZDO|C6H10|QL811|18-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||qloda tsOPTFREQ||0,1|C,-1.7788427602,0.981210715,1.1967561736|H,-1.242599690 2,1.3116302299,2.1008131906|C,-3.175577408,0.9461156875,1.2281228789|H ,-3.6865973553,1.2500695075,2.1557561848|C,-3.2561273714,2.4153079135, -1.0492083868|H,-3.8168716229,2.0511348259,-1.9229587491|H,-3.80875498 44,3.0984324973,-0.3880488288|C,-1.8740281624,2.4499869505,-1.08028117 56|H,-1.3272343733,3.1607167097,-0.4438300438|H,-1.3355241244,2.113341 9883,-1.9787078815|C,-1.0853749827,0.8148104745,0.0131917211|H,-0.0068 787736,1.0219151617,-0.0255913578|H,-1.4533841389,0.1391070154,-0.7740 019402|C,-3.912248453,0.7439255558,0.0765841326|H,-3.546651459,0.08644 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Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:34:20 2014.