Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.c hk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3785252494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723914. 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(RHF) = -231.534949369 A.U. after 14 cycles NFock= 14 Conv=0.85D-08 -V/T= 2.0027 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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. Keep R1 ints in memory in canonical form, NReq=4700034. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.19D-02 6.35D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.74D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-05 1.13D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.96D-07 6.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.15D-09 5.05D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-12 2.78D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.17D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.19095 -11.19063 -11.17398 -11.17186 -11.15877 Alpha occ. eigenvalues -- -11.15607 -1.12500 -0.98979 -0.97023 -0.86234 Alpha occ. eigenvalues -- -0.79928 -0.69830 -0.68793 -0.61798 -0.58527 Alpha occ. eigenvalues -- -0.53248 -0.52793 -0.51931 -0.50682 -0.47864 Alpha occ. eigenvalues -- -0.44747 -0.33165 -0.31546 Alpha virt. eigenvalues -- 0.14314 0.16224 0.28107 0.28477 0.30676 Alpha virt. eigenvalues -- 0.31292 0.31844 0.34799 0.36016 0.39304 Alpha virt. eigenvalues -- 0.41131 0.43322 0.44503 0.46548 0.47233 Alpha virt. eigenvalues -- 0.60255 0.63308 0.83567 0.89227 0.96001 Alpha virt. eigenvalues -- 1.00326 1.01531 1.02017 1.03078 1.06336 Alpha virt. eigenvalues -- 1.09559 1.12412 1.14061 1.19916 1.21746 Alpha virt. eigenvalues -- 1.23040 1.25579 1.26515 1.29835 1.34244 Alpha virt. eigenvalues -- 1.35531 1.36340 1.37723 1.38000 1.42441 Alpha virt. eigenvalues -- 1.42517 1.46706 1.50442 1.61344 1.68322 Alpha virt. eigenvalues -- 1.73211 1.85014 2.05699 2.17753 2.22118 Alpha virt. eigenvalues -- 2.82596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.399358 0.404292 0.449031 -0.037484 -0.005084 0.000008 2 H 0.404292 0.432296 -0.036556 -0.001200 -0.000043 0.000000 3 C 0.449031 -0.036556 5.402084 0.406718 -0.010884 0.000099 4 H -0.037484 -0.001200 0.406718 0.432142 0.000639 -0.000001 5 C -0.005084 -0.000043 -0.010884 0.000639 5.325024 0.373746 6 H 0.000008 0.000000 0.000099 -0.000001 0.373746 0.509351 7 H 0.000236 0.000003 -0.000371 -0.000009 0.374844 -0.037465 8 C -0.012446 0.000616 -0.010300 -0.000077 0.276936 -0.045684 9 H -0.000672 -0.000021 0.000592 0.000006 -0.048190 0.003165 10 H 0.000094 -0.000002 0.000053 0.000000 -0.049253 -0.002706 11 C 0.338442 -0.033026 -0.147174 0.002704 -0.018426 0.000612 12 H -0.064970 -0.005968 0.008141 -0.000059 0.000285 -0.000004 13 H -0.078333 0.002767 -0.007383 0.000000 -0.002486 0.000035 14 C -0.147588 0.002814 0.345897 -0.033069 0.245778 -0.004108 15 H -0.007292 -0.000022 -0.077719 0.002867 -0.014524 -0.000004 16 H 0.008426 -0.000052 -0.064470 -0.006638 -0.017404 0.000010 7 8 9 10 11 12 1 C 0.000236 -0.012446 -0.000672 0.000094 0.338442 -0.064970 2 H 0.000003 0.000616 -0.000021 -0.000002 -0.033026 -0.005968 3 C -0.000371 -0.010300 0.000592 0.000053 -0.147174 0.008141 4 H -0.000009 -0.000077 0.000006 0.000000 0.002704 -0.000059 5 C 0.374844 0.276936 -0.048190 -0.049253 -0.018426 0.000285 6 H -0.037465 -0.045684 0.003165 -0.002706 0.000612 -0.000004 7 H 0.511550 -0.045303 -0.004204 0.003088 0.001223 -0.000009 8 C -0.045303 5.287999 0.372947 0.371073 0.252458 -0.007570 9 H -0.004204 0.372947 0.518829 -0.035861 -0.014581 0.000154 10 H 0.003088 0.371073 -0.035861 0.522770 -0.006495 0.000140 11 C 0.001223 0.252458 -0.014581 -0.006495 5.315479 0.394073 12 H -0.000009 -0.007570 0.000154 0.000140 0.394073 0.511688 13 H 0.000013 -0.014899 0.000307 -0.000049 0.391319 -0.029172 14 C -0.013142 -0.038071 0.002433 0.001501 -0.061119 0.000705 15 H 0.000308 -0.005543 0.000049 0.000091 -0.003136 0.000059 16 H 0.000106 0.001143 -0.000037 -0.000017 0.000963 -0.000011 13 14 15 16 1 C -0.078333 -0.147588 -0.007292 0.008426 2 H 0.002767 0.002814 -0.000022 -0.000052 3 C -0.007383 0.345897 -0.077719 -0.064470 4 H 0.000000 -0.033069 0.002867 -0.006638 5 C -0.002486 0.245778 -0.014524 -0.017404 6 H 0.000035 -0.004108 -0.000004 0.000010 7 H 0.000013 -0.013142 0.000308 0.000106 8 C -0.014899 -0.038071 -0.005543 0.001143 9 H 0.000307 0.002433 0.000049 -0.000037 10 H -0.000049 0.001501 0.000091 -0.000017 11 C 0.391319 -0.061119 -0.003136 0.000963 12 H -0.029172 0.000705 0.000059 -0.000011 13 H 0.511622 -0.003143 0.006503 0.000065 14 C -0.003143 5.307580 0.392748 0.390880 15 H 0.006503 0.392748 0.508074 -0.028574 16 H 0.000065 0.390880 -0.028574 0.515944 Mulliken charges: 1 1 C -0.246020 2 H 0.234100 3 C -0.257757 4 H 0.233460 5 C -0.430958 6 H 0.202946 7 H 0.209132 8 C -0.383282 9 H 0.205085 10 H 0.195570 11 C -0.413315 12 H 0.192520 13 H 0.222835 14 C -0.390096 15 H 0.226114 16 H 0.199667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011920 3 C -0.024298 5 C -0.018880 8 C 0.017373 11 C 0.002040 14 C 0.035685 APT charges: 1 1 C -0.498156 2 H 0.628104 3 C -0.512449 4 H 0.618600 5 C -0.976684 6 H 0.590786 7 H 0.464561 8 C -0.989787 9 H 0.446285 10 H 0.561671 11 C -1.076689 12 H 0.516919 13 H 0.394143 14 C -1.062743 15 H 0.406956 16 H 0.488482 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129948 3 C 0.106151 5 C 0.078663 8 C 0.018170 11 C -0.165628 14 C -0.167306 Electronic spatial extent (au): = 621.8585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0051 Y= -0.0632 Z= -0.0369 Tot= 0.0734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6242 YY= -38.7956 ZZ= -39.2100 XY= -0.1422 XZ= 0.4895 YZ= 0.2060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2524 YY= -0.9190 ZZ= -1.3334 XY= -0.1422 XZ= 0.4895 YZ= 0.2060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2034 YYY= -1.2422 ZZZ= 1.3268 XYY= -3.9885 XXY= 1.3331 XXZ= -3.9092 XZZ= 0.3803 YZZ= 0.1051 YYZ= -1.8652 XYZ= -0.1019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -446.7622 YYYY= -288.7282 ZZZZ= -91.5034 XXXY= -2.7400 XXXZ= 16.0117 YYYX= 0.8292 YYYZ= 1.6261 ZZZX= -3.6958 ZZZY= -0.0729 XXYY= -119.6821 XXZZ= -92.1119 YYZZ= -65.2854 XXYZ= 1.3866 YYXZ= 2.5223 ZZXY= -0.0284 N-N= 2.253785252494D+02 E-N=-9.886656429377D+02 KE= 2.309149860021D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.631 -1.829 60.657 2.588 0.906 39.217 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 -0.010384294 0.012906459 0.033880986 2 1 -0.000084244 0.003989234 0.000228933 3 6 0.011393670 0.019835912 0.035017948 4 1 -0.000152633 0.004617281 -0.000473857 5 6 0.054072977 -0.030770417 0.053870518 6 1 -0.009120166 -0.025102932 0.008325156 7 1 -0.003000701 -0.009503594 0.008581848 8 6 -0.016911968 -0.013478669 0.038422726 9 1 0.003723632 -0.007935802 0.005785398 10 1 0.009461929 -0.020119829 0.007583390 11 6 0.044044608 0.027993963 -0.064610427 12 1 0.010541796 0.007210346 -0.014329522 13 1 0.001259073 0.002066594 -0.017931627 14 6 -0.083308526 0.026476324 -0.066448596 15 1 -0.000855507 0.005059099 -0.020530966 16 1 -0.010679646 -0.003243969 -0.007371907 ------------------------------------------------------------------- Cartesian Forces: Max 0.083308526 RMS 0.026544520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079313190 RMS 0.020930376 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 --- -0.03960 -0.00056 0.00165 0.01246 0.01359 Eigenvalues --- 0.01941 0.02185 0.03115 0.03340 0.03998 Eigenvalues --- 0.04137 0.04445 0.04860 0.05128 0.05784 Eigenvalues --- 0.06255 0.06912 0.07752 0.08149 0.08655 Eigenvalues --- 0.09998 0.10946 0.11674 0.13869 0.14268 Eigenvalues --- 0.15781 0.21395 0.24627 0.26361 0.36698 Eigenvalues --- 0.37105 0.37659 0.37977 0.39815 0.39832 Eigenvalues --- 0.40128 0.40234 0.40441 0.40531 0.47109 Eigenvalues --- 0.47590 0.74814 Eigenvectors required to have negative eigenvalues: R12 R9 R8 D15 D7 1 0.69312 0.58190 -0.15113 -0.12847 0.12745 A23 D10 D12 A28 D17 1 -0.11059 0.10447 -0.09801 -0.09731 0.08369 RFO step: Lambda0=7.157568783D-02 Lambda=-1.01854816D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03959808 RMS(Int)= 0.00272600 Iteration 2 RMS(Cart)= 0.00359120 RMS(Int)= 0.00084563 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00084562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 0.00014 0.00000 0.00108 0.00108 2.02731 R2 2.49296 0.04979 0.00000 0.02154 0.02202 2.51498 R3 2.64826 0.05979 0.00000 -0.00228 -0.00161 2.64665 R4 2.02623 -0.00030 0.00000 0.00028 0.00028 2.02651 R5 2.64826 0.05321 0.00000 0.00623 0.00598 2.65424 R6 2.04922 -0.00414 0.00000 -0.00378 -0.00378 2.04544 R7 2.04598 -0.00302 0.00000 -0.00349 -0.00349 2.04249 R8 2.94727 -0.00816 0.00000 -0.07632 -0.07682 2.87045 R9 3.94618 -0.07931 0.00000 -0.01539 -0.01588 3.93030 R10 2.04602 -0.00268 0.00000 -0.00528 -0.00528 2.04074 R11 2.04920 -0.00340 0.00000 -0.00403 -0.00403 2.04516 R12 4.11009 -0.07435 0.00000 0.22380 0.22405 4.33414 R13 2.02201 0.00920 0.00000 0.00143 0.00143 2.02344 R14 2.02201 0.00689 0.00000 0.00009 0.00009 2.02210 R15 2.02201 0.00587 0.00000 0.00114 0.00114 2.02315 R16 2.02201 0.00996 0.00000 0.00423 0.00423 2.02624 A1 2.16494 -0.01104 0.00000 -0.01722 -0.01767 2.14727 A2 2.11732 -0.01061 0.00000 -0.00604 -0.00651 2.11081 A3 2.00092 0.02165 0.00000 0.02327 0.02410 2.02502 A4 2.16489 -0.00730 0.00000 -0.01708 -0.01713 2.14776 A5 2.00098 0.01542 0.00000 0.02423 0.02418 2.02516 A6 2.11732 -0.00811 0.00000 -0.00714 -0.00719 2.11013 A7 1.88204 0.01466 0.00000 0.02561 0.02318 1.90521 A8 1.93088 -0.00298 0.00000 0.01490 0.01682 1.94770 A9 2.14963 -0.02980 0.00000 -0.06434 -0.06539 2.08424 A10 1.92683 -0.01105 0.00000 0.01418 0.01462 1.94146 A11 1.86572 -0.01083 0.00000 -0.03217 -0.03270 1.83301 A12 1.69803 0.04038 0.00000 0.04725 0.04672 1.74475 A13 1.92678 -0.00389 0.00000 0.02966 0.02899 1.95577 A14 1.93093 0.00727 0.00000 0.03063 0.03017 1.96110 A15 1.88075 0.01762 0.00000 -0.00955 -0.00980 1.87095 A16 1.88212 0.00699 0.00000 0.02559 0.02358 1.90570 A17 1.78732 -0.00761 0.00000 -0.04428 -0.04445 1.74287 A18 2.04983 -0.02150 0.00000 -0.03325 -0.03257 2.01726 A19 2.02261 -0.05140 0.00000 -0.06647 -0.06634 1.95627 A20 1.91063 0.03095 0.00000 0.04145 0.04058 1.95122 A21 1.91063 0.01906 0.00000 0.04213 0.03874 1.94938 A22 1.93872 0.00342 0.00000 0.00846 0.00895 1.94767 A23 1.76391 0.00310 0.00000 -0.05225 -0.05154 1.71237 A24 1.91063 -0.00594 0.00000 0.02550 0.02403 1.93467 A25 2.13496 -0.06341 0.00000 -0.04464 -0.04394 2.09103 A26 1.91063 0.02942 0.00000 0.04171 0.04003 1.95066 A27 1.91063 0.02326 0.00000 0.02215 0.02189 1.93252 A28 1.82810 -0.00145 0.00000 -0.03227 -0.03217 1.79593 A29 1.75660 0.02100 0.00000 0.00555 0.00575 1.76236 A30 1.91063 -0.00859 0.00000 0.00686 0.00620 1.91683 D1 0.00023 0.00347 0.00000 -0.00432 -0.00404 -0.00381 D2 -3.14152 0.00052 0.00000 -0.02215 -0.02136 3.12030 D3 3.14108 0.00941 0.00000 0.01023 0.01036 -3.13174 D4 -0.00068 0.00646 0.00000 -0.00760 -0.00695 -0.00763 D5 -2.20921 0.00231 0.00000 -0.00795 -0.00752 -2.21673 D6 -0.00038 -0.00732 0.00000 -0.01362 -0.01449 -0.01487 D7 2.09402 0.01603 0.00000 0.06880 0.07033 2.16435 D8 0.93311 -0.00344 0.00000 -0.02205 -0.02159 0.91151 D9 -3.14125 -0.01308 0.00000 -0.02773 -0.02856 3.11337 D10 -1.04685 0.01027 0.00000 0.05469 0.05626 -0.99060 D11 -1.09742 0.01462 0.00000 -0.02188 -0.02173 -1.11915 D12 1.04753 -0.01123 0.00000 -0.06463 -0.06565 0.98188 D13 -3.14126 0.01050 0.00000 -0.01713 -0.01698 3.12495 D14 2.04402 0.01175 0.00000 -0.03918 -0.03865 2.00537 D15 -2.09422 -0.01410 0.00000 -0.08193 -0.08257 -2.17678 D16 0.00018 0.00764 0.00000 -0.03443 -0.03390 -0.03372 D17 2.08283 0.01088 0.00000 0.05243 0.05290 2.13573 D18 0.00083 0.00004 0.00000 -0.01794 -0.01847 -0.01764 D19 -2.26155 0.00926 0.00000 0.00996 0.00936 -2.25219 D20 0.00093 0.00162 0.00000 0.00199 0.00239 0.00333 D21 -2.08106 -0.00922 0.00000 -0.06838 -0.06898 -2.15004 D22 1.93974 0.00000 0.00000 -0.04049 -0.04115 1.89859 D23 -1.93836 -0.00142 0.00000 0.01233 0.01261 -1.92575 D24 2.26283 -0.01226 0.00000 -0.05804 -0.05876 2.20407 D25 0.00045 -0.00304 0.00000 -0.03014 -0.03093 -0.03048 D26 3.05716 0.00022 0.00000 0.05051 0.04941 3.10657 D27 0.87451 0.00868 0.00000 0.05681 0.05527 0.92977 D28 -1.10801 0.01069 0.00000 0.05767 0.05672 -1.05128 D29 -1.03544 -0.01444 0.00000 0.00108 0.00182 -1.03362 D30 3.06509 -0.00598 0.00000 0.00738 0.00769 3.07277 D31 1.08258 -0.00397 0.00000 0.00823 0.00914 1.09171 D32 0.95356 -0.01365 0.00000 0.02595 0.02586 0.97942 D33 -1.22910 -0.00518 0.00000 0.03225 0.03172 -1.19738 D34 3.07158 -0.00317 0.00000 0.03311 0.03317 3.10475 D35 -0.87393 0.00703 0.00000 0.04382 0.04296 -0.83097 D36 -3.06856 0.00358 0.00000 0.03383 0.03380 -3.03476 D37 1.18891 0.00738 0.00000 0.02858 0.02973 1.21865 D38 1.15821 0.00623 0.00000 0.05265 0.05151 1.20972 D39 -1.03642 0.00278 0.00000 0.04267 0.04235 -0.99407 D40 -3.06214 0.00658 0.00000 0.03742 0.03829 -3.02385 D41 -3.06752 -0.00170 0.00000 0.03587 0.03504 -3.03248 D42 1.02103 -0.00515 0.00000 0.02589 0.02588 1.04691 D43 -1.00468 -0.00136 0.00000 0.02063 0.02182 -0.98286 Item Value Threshold Converged? Maximum Force 0.079313 0.000450 NO RMS Force 0.020930 0.000300 NO Maximum Displacement 0.126153 0.001800 NO RMS Displacement 0.040974 0.001200 NO Predicted change in Energy=-8.468328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782230 0.874675 1.380825 2 1 0 -1.212382 0.907248 2.289190 3 6 0 -3.112769 0.893810 1.358089 4 1 0 -3.712390 0.939750 2.245978 5 6 0 -3.408687 2.460479 -1.222735 6 1 0 -3.843324 2.422315 -2.213305 7 1 0 -3.788496 3.328036 -0.701871 8 6 0 -1.890781 2.472908 -1.278352 9 1 0 -1.474051 3.339638 -0.787098 10 1 0 -1.515473 2.423927 -2.292264 11 6 0 -1.146959 0.825673 0.133604 12 1 0 -0.080627 0.840874 0.229683 13 1 0 -1.465661 -0.019813 -0.439619 14 6 0 -3.707949 0.872019 0.086051 15 1 0 -3.388209 0.026372 -0.487397 16 1 0 -4.777107 0.873091 0.167298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072807 0.000000 3 C 1.330872 2.116271 0.000000 4 H 2.116186 2.500593 1.072381 0.000000 5 C 3.455237 4.423788 3.033590 3.799581 0.000000 6 H 4.422790 5.430446 3.952833 4.701100 1.082402 7 H 3.792323 4.630662 3.259678 3.794669 1.080838 8 C 3.104409 3.954602 3.307208 4.253202 1.518975 9 H 3.297106 3.930464 3.642705 4.468688 2.169220 10 H 3.995363 4.835484 4.268219 5.255936 2.174739 11 C 1.400547 2.158121 2.316984 3.325142 3.102847 12 H 2.054683 2.350924 3.235736 4.155108 3.976005 13 H 2.052886 2.893093 2.603733 3.630562 3.246609 14 C 2.320526 3.329102 1.404562 2.160993 2.079827 15 H 2.605579 3.635877 2.057701 2.900118 2.542836 16 H 3.231399 4.148597 2.046566 2.336445 2.514868 6 7 8 9 10 6 H 0.000000 7 H 1.762886 0.000000 8 C 2.165438 2.159837 0.000000 9 H 2.913589 2.316043 1.079914 0.000000 10 H 2.329190 2.917773 1.082254 1.762319 0.000000 11 C 3.915052 3.733304 2.293529 2.697166 2.928319 12 H 4.756788 4.560928 2.866071 3.036329 3.305307 13 H 3.842295 4.083189 2.664181 3.377384 3.067025 14 C 2.776469 2.580568 2.779665 3.441196 3.587722 15 H 2.987713 3.332749 2.975473 3.838170 3.537365 16 H 2.989868 2.785599 3.602804 4.231419 4.369530 11 12 13 14 15 11 C 0.000000 12 H 1.070759 0.000000 13 H 1.070048 1.762687 0.000000 14 C 2.561851 3.630298 2.469727 0.000000 15 H 2.459213 3.481051 1.923696 1.070605 0.000000 16 H 3.630614 4.697005 3.483002 1.072241 1.753452 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 -1.549696 0.441707 -0.314187 2 1 0 -2.379780 0.849814 -0.857624 3 6 0 -1.274110 -0.859884 -0.280537 4 1 0 -1.863451 -1.595991 -0.791248 5 6 0 1.744773 -0.588127 -0.157418 6 1 0 2.613922 -0.849905 0.432198 7 1 0 1.863080 -0.980843 -1.157411 8 6 0 1.515722 0.913318 -0.179457 9 1 0 1.510165 1.307992 -1.184652 10 1 0 2.247950 1.450242 0.409465 11 6 0 -0.675006 1.273599 0.396027 12 1 0 -0.942821 2.305933 0.300699 13 1 0 -0.609039 0.990819 1.425923 14 6 0 -0.136274 -1.230273 0.454946 15 1 0 -0.188521 -0.885896 1.467305 16 1 0 -0.003954 -2.294200 0.439097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0310593 3.1101378 2.1915935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2435507544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.003759 0.001557 -0.014534 Ang= 1.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723798. 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(RHF) = -231.543619295 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0029 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 -0.010286160 0.009368712 0.022344707 2 1 -0.000092306 0.005269838 0.000065729 3 6 0.010753596 0.014843604 0.023871491 4 1 -0.000065371 0.005290238 -0.000548056 5 6 0.044592942 -0.028104547 0.045957953 6 1 -0.008208119 -0.022212560 0.007926751 7 1 -0.003463023 -0.008570630 0.007001169 8 6 -0.011208882 -0.010227800 0.032453541 9 1 0.003905619 -0.007483390 0.005431283 10 1 0.008322181 -0.018409295 0.006826980 11 6 0.030995784 0.021888978 -0.048353140 12 1 0.007857014 0.006342071 -0.011371709 13 1 0.000057980 0.003761605 -0.015561824 14 6 -0.066477140 0.024867745 -0.053797744 15 1 0.001264485 0.005822740 -0.016458072 16 1 -0.007948600 -0.002447308 -0.005789058 ------------------------------------------------------------------- Cartesian Forces: Max 0.066477140 RMS 0.021286103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070291476 RMS 0.017113278 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 --- -0.04616 0.00090 0.00168 0.01247 0.01367 Eigenvalues --- 0.01957 0.02186 0.03113 0.03342 0.04012 Eigenvalues --- 0.04167 0.04440 0.04866 0.05120 0.05816 Eigenvalues --- 0.06251 0.06913 0.07741 0.08142 0.08612 Eigenvalues --- 0.09949 0.10934 0.11661 0.13864 0.14263 Eigenvalues --- 0.15748 0.21344 0.24621 0.26301 0.36698 Eigenvalues --- 0.37105 0.37659 0.37978 0.39815 0.39832 Eigenvalues --- 0.40129 0.40233 0.40440 0.40530 0.47091 Eigenvalues --- 0.47630 0.74717 Eigenvectors required to have negative eigenvalues: R12 R9 R8 D7 D15 1 -0.70554 -0.55522 0.15128 -0.13581 0.13244 D10 A23 D12 A28 D17 1 -0.11510 0.11439 0.10384 0.09493 -0.08908 RFO step: Lambda0=5.549272058D-02 Lambda=-8.25466606D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.03543935 RMS(Int)= 0.00170900 Iteration 2 RMS(Cart)= 0.00146585 RMS(Int)= 0.00121327 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00121327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02731 0.00017 0.00000 0.00116 0.00116 2.02847 R2 2.51498 0.03683 0.00000 0.02663 0.02745 2.54244 R3 2.64665 0.04469 0.00000 -0.00792 -0.00759 2.63906 R4 2.02651 -0.00019 0.00000 0.00065 0.00065 2.02716 R5 2.65424 0.03875 0.00000 -0.00454 -0.00411 2.65013 R6 2.04544 -0.00318 0.00000 -0.00415 -0.00415 2.04129 R7 2.04249 -0.00229 0.00000 -0.00451 -0.00451 2.03798 R8 2.87045 -0.00712 0.00000 -0.09438 -0.09519 2.77526 R9 3.93030 -0.07029 0.00000 0.07393 0.07394 4.00424 R10 2.04074 -0.00203 0.00000 -0.00553 -0.00553 2.03521 R11 2.04516 -0.00268 0.00000 -0.00463 -0.00463 2.04053 R12 4.33414 -0.06507 0.00000 0.16464 0.16422 4.49836 R13 2.02344 0.00689 0.00000 0.00184 0.00184 2.02528 R14 2.02210 0.00535 0.00000 -0.00019 -0.00019 2.02191 R15 2.02315 0.00459 0.00000 0.00026 0.00026 2.02341 R16 2.02624 0.00748 0.00000 0.00191 0.00191 2.02815 A1 2.14727 -0.00919 0.00000 -0.02136 -0.02158 2.12569 A2 2.11081 -0.00878 0.00000 -0.00762 -0.00787 2.10294 A3 2.02502 0.01791 0.00000 0.02870 0.02896 2.05398 A4 2.14776 -0.00574 0.00000 -0.02047 -0.02077 2.12699 A5 2.02516 0.01201 0.00000 0.02672 0.02708 2.05224 A6 2.11013 -0.00631 0.00000 -0.00667 -0.00702 2.10311 A7 1.90521 0.01094 0.00000 0.02958 0.02532 1.93054 A8 1.94770 0.00039 0.00000 0.02721 0.02870 1.97640 A9 2.08424 -0.02746 0.00000 -0.07489 -0.07579 2.00845 A10 1.94146 -0.00763 0.00000 0.02699 0.02721 1.96867 A11 1.83301 -0.00935 0.00000 -0.05100 -0.05228 1.78074 A12 1.74475 0.03304 0.00000 0.04229 0.04243 1.78717 A13 1.95577 -0.00162 0.00000 0.03386 0.03290 1.98866 A14 1.96110 0.00675 0.00000 0.03568 0.03566 1.99677 A15 1.87095 0.01317 0.00000 0.00380 0.00319 1.87414 A16 1.90570 0.00519 0.00000 0.02525 0.02167 1.92737 A17 1.74287 -0.00743 0.00000 -0.05191 -0.05173 1.69114 A18 2.01726 -0.01786 0.00000 -0.05492 -0.05451 1.96275 A19 1.95627 -0.04023 0.00000 -0.06696 -0.06632 1.88995 A20 1.95122 0.02347 0.00000 0.04122 0.04007 1.99129 A21 1.94938 0.01357 0.00000 0.04538 0.04100 1.99037 A22 1.94767 0.00254 0.00000 0.00311 0.00346 1.95113 A23 1.71237 0.00233 0.00000 -0.05862 -0.05756 1.65481 A24 1.93467 -0.00489 0.00000 0.02505 0.02301 1.95768 A25 2.09103 -0.05053 0.00000 -0.06577 -0.06504 2.02599 A26 1.95066 0.02108 0.00000 0.04891 0.04492 1.99557 A27 1.93252 0.01855 0.00000 0.03716 0.03631 1.96884 A28 1.79593 -0.00110 0.00000 -0.04957 -0.04896 1.74696 A29 1.76236 0.01755 0.00000 0.00427 0.00463 1.76699 A30 1.91683 -0.00656 0.00000 0.02096 0.01933 1.93616 D1 -0.00381 0.00291 0.00000 0.00277 0.00268 -0.00113 D2 3.12030 0.00043 0.00000 -0.02440 -0.02381 3.09649 D3 -3.13174 0.00783 0.00000 0.02607 0.02529 -3.10646 D4 -0.00763 0.00535 0.00000 -0.00111 -0.00121 -0.00884 D5 -2.21673 0.00340 0.00000 0.02607 0.02609 -2.19064 D6 -0.01487 -0.00639 0.00000 0.00997 0.00891 -0.00596 D7 2.16435 0.01544 0.00000 0.10918 0.11073 2.27508 D8 0.91151 -0.00142 0.00000 0.00318 0.00368 0.91519 D9 3.11337 -0.01121 0.00000 -0.01292 -0.01351 3.09987 D10 -0.99060 0.01061 0.00000 0.08629 0.08832 -0.90228 D11 -1.11915 0.01176 0.00000 0.00161 0.00101 -1.11814 D12 0.98188 -0.01121 0.00000 -0.07650 -0.07857 0.90331 D13 3.12495 0.00858 0.00000 0.01180 0.01229 3.13724 D14 2.00537 0.00933 0.00000 -0.02510 -0.02526 1.98011 D15 -2.17678 -0.01363 0.00000 -0.10320 -0.10484 -2.28162 D16 -0.03372 0.00616 0.00000 -0.01491 -0.01398 -0.04769 D17 2.13573 0.01041 0.00000 0.08407 0.08487 2.22060 D18 -0.01764 -0.00032 0.00000 -0.00197 -0.00242 -0.02006 D19 -2.25219 0.00794 0.00000 0.04081 0.04068 -2.21151 D20 0.00333 0.00148 0.00000 0.00748 0.00789 0.01122 D21 -2.15004 -0.00924 0.00000 -0.07856 -0.07939 -2.22943 D22 1.89859 -0.00099 0.00000 -0.03578 -0.03630 1.86230 D23 -1.92575 -0.00135 0.00000 0.03544 0.03638 -1.88936 D24 2.20407 -0.01208 0.00000 -0.05059 -0.05090 2.15317 D25 -0.03048 -0.00382 0.00000 -0.00781 -0.00781 -0.03829 D26 3.10657 -0.00018 0.00000 0.01633 0.01549 3.12206 D27 0.92977 0.00674 0.00000 0.03785 0.03530 0.96508 D28 -1.05128 0.00824 0.00000 0.02937 0.02816 -1.02312 D29 -1.03362 -0.01220 0.00000 -0.03828 -0.03647 -1.07009 D30 3.07277 -0.00528 0.00000 -0.01677 -0.01666 3.05612 D31 1.09171 -0.00378 0.00000 -0.02524 -0.02380 1.06792 D32 0.97942 -0.01093 0.00000 -0.00935 -0.00920 0.97022 D33 -1.19738 -0.00401 0.00000 0.01217 0.01062 -1.18676 D34 3.10475 -0.00250 0.00000 0.00370 0.00348 3.10823 D35 -0.83097 0.00441 0.00000 0.00891 0.00889 -0.82209 D36 -3.03476 0.00274 0.00000 0.00416 0.00447 -3.03030 D37 1.21865 0.00619 0.00000 0.00470 0.00624 1.22489 D38 1.20972 0.00403 0.00000 0.02505 0.02396 1.23367 D39 -0.99407 0.00236 0.00000 0.02029 0.01954 -0.97454 D40 -3.02385 0.00581 0.00000 0.02084 0.02131 -3.00254 D41 -3.03248 -0.00225 0.00000 -0.00138 -0.00125 -3.03374 D42 1.04691 -0.00392 0.00000 -0.00613 -0.00567 1.04124 D43 -0.98286 -0.00047 0.00000 -0.00559 -0.00390 -0.98676 Item Value Threshold Converged? Maximum Force 0.070291 0.000450 NO RMS Force 0.017113 0.000300 NO Maximum Displacement 0.121108 0.001800 NO RMS Displacement 0.035543 0.001200 NO Predicted change in Energy=-9.185427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776126 0.878349 1.369765 2 1 0 -1.228622 0.962618 2.289208 3 6 0 -3.121020 0.901364 1.340973 4 1 0 -3.704969 1.003838 2.234977 5 6 0 -3.382559 2.473222 -1.214484 6 1 0 -3.855381 2.400587 -2.182992 7 1 0 -3.788666 3.300842 -0.654861 8 6 0 -1.915947 2.499876 -1.286167 9 1 0 -1.467862 3.328661 -0.764408 10 1 0 -1.516679 2.424014 -2.286568 11 6 0 -1.102545 0.784587 0.150016 12 1 0 -0.034670 0.811480 0.236767 13 1 0 -1.436930 -0.019288 -0.471885 14 6 0 -3.744843 0.840351 0.086456 15 1 0 -3.414419 0.030965 -0.531773 16 1 0 -4.815856 0.859538 0.153055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073422 0.000000 3 C 1.345399 2.117562 0.000000 4 H 2.117729 2.477284 1.072726 0.000000 5 C 3.435489 4.381463 3.011561 3.763219 0.000000 6 H 4.388917 5.382210 3.899396 4.635945 1.080206 7 H 3.744049 4.548479 3.191646 3.692479 1.078451 8 C 3.114943 3.952073 3.302924 4.223409 1.468604 9 H 3.264008 3.870396 3.613493 4.405197 2.144856 10 H 3.978086 4.812108 4.248698 5.220143 2.152509 11 C 1.396528 2.150286 2.346541 3.341817 3.148302 12 H 2.078659 2.379260 3.279162 4.183413 4.009473 13 H 2.076652 2.937884 2.640116 3.676669 3.248004 14 C 2.350356 3.346406 1.402388 2.155101 2.118953 15 H 2.649134 3.688308 2.085870 2.947169 2.536085 16 H 3.274247 4.176364 2.070113 2.364169 2.555088 6 7 8 9 10 6 H 0.000000 7 H 1.774851 0.000000 8 C 2.139055 2.132409 0.000000 9 H 2.928131 2.323555 1.076985 0.000000 10 H 2.341112 2.931420 1.079803 1.771367 0.000000 11 C 3.953794 3.767574 2.380432 2.727992 2.965834 12 H 4.793571 4.591776 2.951137 3.064734 3.341233 13 H 3.825257 4.072765 2.690483 3.360847 3.044530 14 C 2.756256 2.570114 2.825416 3.478548 3.619938 15 H 2.921657 3.293525 2.984970 3.836404 3.522415 16 H 2.958793 2.769081 3.629261 4.259972 4.391345 11 12 13 14 15 11 C 0.000000 12 H 1.071731 0.000000 13 H 1.069948 1.777272 0.000000 14 C 2.643650 3.713328 2.525309 0.000000 15 H 2.525379 3.552824 1.979034 1.070743 0.000000 16 H 3.714068 4.782160 3.546833 1.073253 1.766224 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 -1.544192 0.425393 -0.323079 2 1 0 -2.353227 0.801883 -0.919697 3 6 0 -1.238484 -0.884367 -0.288840 4 1 0 -1.789979 -1.609652 -0.855016 5 6 0 1.750310 -0.535891 -0.165663 6 1 0 2.590551 -0.829289 0.446512 7 1 0 1.832957 -0.961654 -1.153059 8 6 0 1.528973 0.915757 -0.188646 9 1 0 1.471663 1.333485 -1.179664 10 1 0 2.218412 1.481901 0.419736 11 6 0 -0.741739 1.298458 0.414564 12 1 0 -1.011454 2.330840 0.314327 13 1 0 -0.612332 1.012501 1.437439 14 6 0 -0.129651 -1.272600 0.476962 15 1 0 -0.139572 -0.908674 1.483913 16 1 0 0.041677 -2.331835 0.453716 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8804472 3.0959917 2.1731430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3270625885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000397 0.001952 -0.008106 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723672. 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(RHF) = -231.553522388 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0029 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 -0.003921365 0.005522067 0.009436609 2 1 -0.000103370 0.006798316 -0.000418878 3 6 0.004461900 0.008434811 0.010820070 4 1 -0.000082678 0.006150527 -0.000859041 5 6 0.032392336 -0.019268061 0.033642910 6 1 -0.006998038 -0.019501072 0.007213775 7 1 -0.003867547 -0.008003023 0.006106610 8 6 -0.007014637 -0.003626921 0.022087311 9 1 0.004052011 -0.007458876 0.005793300 10 1 0.006799981 -0.017090941 0.005952383 11 6 0.018887944 0.013048592 -0.027280100 12 1 0.005265296 0.005329751 -0.008365440 13 1 -0.001298572 0.006154490 -0.013838631 14 6 -0.045891037 0.017755624 -0.032701487 15 1 0.002752061 0.006949741 -0.013220039 16 1 -0.005434285 -0.001195024 -0.004369352 ------------------------------------------------------------------- Cartesian Forces: Max 0.045891037 RMS 0.014439041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054321505 RMS 0.012774188 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 --- -0.06641 0.00093 0.00171 0.01245 0.01404 Eigenvalues --- 0.02026 0.02197 0.03109 0.03341 0.04028 Eigenvalues --- 0.04251 0.04431 0.04892 0.05097 0.05941 Eigenvalues --- 0.06233 0.06919 0.07696 0.08120 0.08494 Eigenvalues --- 0.09729 0.10894 0.11605 0.13845 0.14246 Eigenvalues --- 0.15622 0.21273 0.24597 0.26164 0.36698 Eigenvalues --- 0.37105 0.37659 0.37978 0.39814 0.39828 Eigenvalues --- 0.40128 0.40232 0.40428 0.40526 0.47009 Eigenvalues --- 0.47609 0.74408 Eigenvectors required to have negative eigenvalues: R12 R9 D7 R8 D15 1 -0.66203 -0.57302 -0.15211 0.14667 0.14246 D10 A23 D12 D17 D21 1 -0.13424 0.12101 0.11619 -0.10870 0.10478 RFO step: Lambda0=2.808215810D-02 Lambda=-6.22375767D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.04440756 RMS(Int)= 0.00237048 Iteration 2 RMS(Cart)= 0.00189045 RMS(Int)= 0.00173053 Iteration 3 RMS(Cart)= 0.00000305 RMS(Int)= 0.00173052 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00173052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02847 0.00012 0.00000 0.00110 0.00110 2.02958 R2 2.54244 0.02798 0.00000 0.03633 0.03726 2.57970 R3 2.63906 0.02606 0.00000 -0.02317 -0.02299 2.61607 R4 2.02716 -0.00008 0.00000 0.00074 0.00074 2.02789 R5 2.65013 0.02202 0.00000 -0.02087 -0.02013 2.63000 R6 2.04129 -0.00209 0.00000 -0.00429 -0.00429 2.03700 R7 2.03798 -0.00152 0.00000 -0.00496 -0.00496 2.03301 R8 2.77526 -0.00507 0.00000 -0.09309 -0.09398 2.68128 R9 4.00424 -0.05432 0.00000 0.06442 0.06467 4.06891 R10 2.03521 -0.00125 0.00000 -0.00541 -0.00541 2.02980 R11 2.04053 -0.00180 0.00000 -0.00513 -0.00513 2.03541 R12 4.49836 -0.05130 0.00000 0.09709 0.09634 4.59470 R13 2.02528 0.00470 0.00000 0.00199 0.00199 2.02727 R14 2.02191 0.00383 0.00000 0.00013 0.00013 2.02204 R15 2.02341 0.00323 0.00000 0.00028 0.00028 2.02370 R16 2.02815 0.00513 0.00000 0.00160 0.00160 2.02975 A1 2.12569 -0.00677 0.00000 -0.02289 -0.02295 2.10273 A2 2.10294 -0.00667 0.00000 -0.00914 -0.00921 2.09373 A3 2.05398 0.01332 0.00000 0.03118 0.03104 2.08502 A4 2.12699 -0.00424 0.00000 -0.02116 -0.02152 2.10547 A5 2.05224 0.00913 0.00000 0.02628 0.02666 2.07890 A6 2.10311 -0.00498 0.00000 -0.00642 -0.00689 2.09622 A7 1.93054 0.00728 0.00000 0.03069 0.02368 1.95422 A8 1.97640 0.00258 0.00000 0.03715 0.03821 2.01462 A9 2.00845 -0.02329 0.00000 -0.09796 -0.09861 1.90984 A10 1.96867 -0.00374 0.00000 0.03621 0.03612 2.00478 A11 1.78074 -0.00892 0.00000 -0.06389 -0.06551 1.71523 A12 1.78717 0.02491 0.00000 0.04586 0.04625 1.83342 A13 1.98866 0.00012 0.00000 0.03859 0.03685 2.02551 A14 1.99677 0.00651 0.00000 0.04203 0.04131 2.03808 A15 1.87414 0.00849 0.00000 0.00377 0.00293 1.87707 A16 1.92737 0.00348 0.00000 0.02835 0.02283 1.95020 A17 1.69114 -0.00656 0.00000 -0.05928 -0.05861 1.63254 A18 1.96275 -0.01481 0.00000 -0.07472 -0.07393 1.88881 A19 1.88995 -0.02886 0.00000 -0.06640 -0.06550 1.82445 A20 1.99129 0.01644 0.00000 0.04191 0.03994 2.03122 A21 1.99037 0.00902 0.00000 0.05073 0.04522 2.03559 A22 1.95113 0.00141 0.00000 -0.00682 -0.00628 1.94485 A23 1.65481 0.00057 0.00000 -0.06909 -0.06754 1.58727 A24 1.95768 -0.00343 0.00000 0.02414 0.02093 1.97861 A25 2.02599 -0.03684 0.00000 -0.07820 -0.07708 1.94891 A26 1.99557 0.01349 0.00000 0.05098 0.04508 2.04065 A27 1.96884 0.01344 0.00000 0.04401 0.04236 2.01120 A28 1.74696 -0.00160 0.00000 -0.06026 -0.05925 1.68771 A29 1.76699 0.01306 0.00000 0.00365 0.00420 1.77118 A30 1.93616 -0.00440 0.00000 0.02274 0.02030 1.95646 D1 -0.00113 0.00209 0.00000 0.00524 0.00495 0.00383 D2 3.09649 -0.00022 0.00000 -0.02872 -0.02832 3.06817 D3 -3.10646 0.00582 0.00000 0.03238 0.03133 -3.07512 D4 -0.00884 0.00351 0.00000 -0.00158 -0.00194 -0.01078 D5 -2.19064 0.00383 0.00000 0.04404 0.04371 -2.14693 D6 -0.00596 -0.00500 0.00000 0.01347 0.01210 0.00614 D7 2.27508 0.01475 0.00000 0.13900 0.14080 2.41588 D8 0.91519 0.00014 0.00000 0.01696 0.01716 0.93235 D9 3.09987 -0.00869 0.00000 -0.01362 -0.01445 3.08542 D10 -0.90228 0.01106 0.00000 0.11191 0.11425 -0.78803 D11 -1.11814 0.00816 0.00000 0.00774 0.00692 -1.11122 D12 0.90331 -0.01093 0.00000 -0.09173 -0.09418 0.80913 D13 3.13724 0.00695 0.00000 0.02529 0.02610 -3.11984 D14 1.98011 0.00589 0.00000 -0.02613 -0.02656 1.95354 D15 -2.28162 -0.01320 0.00000 -0.12560 -0.12767 -2.40929 D16 -0.04769 0.00468 0.00000 -0.00858 -0.00739 -0.05508 D17 2.22060 0.01058 0.00000 0.11281 0.11412 2.33471 D18 -0.02006 -0.00055 0.00000 -0.00273 -0.00328 -0.02334 D19 -2.21151 0.00756 0.00000 0.06218 0.06245 -2.14906 D20 0.01122 0.00155 0.00000 0.00863 0.00915 0.02037 D21 -2.22943 -0.00958 0.00000 -0.10692 -0.10825 -2.33768 D22 1.86230 -0.00147 0.00000 -0.04200 -0.04251 1.81978 D23 -1.88936 0.00026 0.00000 0.04453 0.04590 -1.84347 D24 2.15317 -0.01087 0.00000 -0.07101 -0.07150 2.08166 D25 -0.03829 -0.00277 0.00000 -0.00609 -0.00577 -0.04405 D26 3.12206 0.00010 0.00000 0.01000 0.00885 3.13091 D27 0.96508 0.00439 0.00000 0.03161 0.02795 0.99303 D28 -1.02312 0.00583 0.00000 0.02437 0.02251 -1.00061 D29 -1.07009 -0.00890 0.00000 -0.04519 -0.04222 -1.11231 D30 3.05612 -0.00461 0.00000 -0.02359 -0.02312 3.03299 D31 1.06792 -0.00317 0.00000 -0.03082 -0.02856 1.03936 D32 0.97022 -0.00738 0.00000 -0.01259 -0.01210 0.95812 D33 -1.18676 -0.00308 0.00000 0.00902 0.00700 -1.17977 D34 3.10823 -0.00165 0.00000 0.00178 0.00156 3.10978 D35 -0.82209 0.00267 0.00000 0.00114 0.00145 -0.82064 D36 -3.03030 0.00191 0.00000 0.00125 0.00176 -3.02854 D37 1.22489 0.00505 0.00000 0.00994 0.01161 1.23649 D38 1.23367 0.00262 0.00000 0.01961 0.01836 1.25203 D39 -0.97454 0.00186 0.00000 0.01972 0.01867 -0.95587 D40 -3.00254 0.00500 0.00000 0.02841 0.02852 -2.97402 D41 -3.03374 -0.00173 0.00000 -0.00361 -0.00306 -3.03679 D42 1.04124 -0.00249 0.00000 -0.00351 -0.00275 1.03849 D43 -0.98676 0.00065 0.00000 0.00519 0.00710 -0.97966 Item Value Threshold Converged? Maximum Force 0.054322 0.000450 NO RMS Force 0.012774 0.000300 NO Maximum Displacement 0.143682 0.001800 NO RMS Displacement 0.044588 0.001200 NO Predicted change in Energy=-1.560313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.770556 0.891458 1.340936 2 1 0 -1.242508 1.038651 2.264510 3 6 0 -3.135236 0.911579 1.312808 4 1 0 -3.698291 1.077964 2.211063 5 6 0 -3.348911 2.478618 -1.194053 6 1 0 -3.863364 2.355200 -2.133230 7 1 0 -3.789098 3.254742 -0.593001 8 6 0 -1.932926 2.517834 -1.275572 9 1 0 -1.449761 3.298791 -0.718436 10 1 0 -1.499846 2.399707 -2.254658 11 6 0 -1.067036 0.754065 0.156602 12 1 0 0.002361 0.797964 0.229580 13 1 0 -1.415568 0.005809 -0.524259 14 6 0 -3.788890 0.806126 0.088656 15 1 0 -3.446444 0.042652 -0.579663 16 1 0 -4.861019 0.849843 0.136795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074006 0.000000 3 C 1.365118 2.122334 0.000000 4 H 2.123221 2.456679 1.073116 0.000000 5 C 3.381782 4.297918 2.964054 3.698474 0.000000 6 H 4.311869 5.286048 3.806493 4.531166 1.077936 7 H 3.660565 4.422844 3.090316 3.550969 1.075825 8 C 3.085057 3.898312 3.274952 4.164896 1.418872 9 H 3.184207 3.748220 3.558870 4.309283 2.122656 10 H 3.908503 4.726688 4.197123 5.150032 2.133108 11 C 1.384364 2.134257 2.374674 3.353986 3.163117 12 H 2.094538 2.397618 3.321266 4.207077 4.010281 13 H 2.095076 2.978917 2.674415 3.720528 3.209552 14 C 2.376795 3.357449 1.391736 2.141661 2.153173 15 H 2.686591 3.733453 2.105548 2.987215 2.514143 16 H 3.317024 4.201957 2.089292 2.388841 2.590470 6 7 8 9 10 6 H 0.000000 7 H 1.785217 0.000000 8 C 2.118636 2.110524 0.000000 9 H 2.952539 2.343112 1.074124 0.000000 10 H 2.367054 2.955142 1.077090 1.780686 0.000000 11 C 3.953026 3.771593 2.431413 2.718051 2.951210 12 H 4.790792 4.592119 2.994790 3.043276 3.315667 13 H 3.755014 4.024169 2.672527 3.298879 2.955018 14 C 2.709604 2.541727 2.869785 3.512307 3.642849 15 H 2.816961 3.230342 2.983547 3.822099 3.485766 16 H 2.900764 2.732244 3.653862 4.285493 4.406655 11 12 13 14 15 11 C 0.000000 12 H 1.072783 0.000000 13 H 1.070015 1.790615 0.000000 14 C 2.723200 3.793878 2.578533 0.000000 15 H 2.590324 3.622103 2.031966 1.070894 0.000000 16 H 3.795244 4.864542 3.608396 1.074099 1.779295 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 -1.518962 0.418592 -0.327504 2 1 0 -2.293777 0.773968 -0.980849 3 6 0 -1.193892 -0.906878 -0.295786 4 1 0 -1.704808 -1.610406 -0.924746 5 6 0 1.737191 -0.482184 -0.177433 6 1 0 2.534823 -0.818928 0.464698 7 1 0 1.776763 -0.947903 -1.146422 8 6 0 1.522284 0.920170 -0.197814 9 1 0 1.402799 1.365072 -1.168138 10 1 0 2.152726 1.516949 0.439775 11 6 0 -0.791664 1.316490 0.434914 12 1 0 -1.054385 2.351512 0.332100 13 1 0 -0.583209 1.029841 1.444524 14 6 0 -0.127175 -1.323712 0.494970 15 1 0 -0.084727 -0.939420 1.493635 16 1 0 0.087107 -2.375546 0.457341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7254284 3.1485926 2.1834561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3715148214 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.002213 0.001379 -0.007101 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723724. 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(RHF) = -231.569812623 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0025 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 0.002170207 0.001582664 0.000786679 2 1 -0.000262719 0.007701752 -0.001021131 3 6 -0.002061978 0.001911934 0.001106426 4 1 0.000060484 0.006675636 -0.001170193 5 6 0.019790069 -0.005334490 0.017385011 6 1 -0.005127249 -0.016554363 0.006109399 7 1 -0.003613831 -0.007359044 0.005467772 8 6 -0.003545466 0.004887383 0.010354984 9 1 0.003875174 -0.007295524 0.006058434 10 1 0.004987597 -0.015588341 0.004890936 11 6 0.010279796 0.002672691 -0.008638391 12 1 0.002902993 0.004335145 -0.005626864 13 1 -0.002227730 0.008405313 -0.011816329 14 6 -0.027760415 0.005746455 -0.010527937 15 1 0.003636551 0.008028205 -0.010378036 16 1 -0.003103482 0.000184584 -0.002980761 ------------------------------------------------------------------- Cartesian Forces: Max 0.027760415 RMS 0.008417316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033732717 RMS 0.008344132 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 --- -0.08190 0.00051 0.00148 0.01241 0.01422 Eigenvalues --- 0.02082 0.02241 0.03105 0.03327 0.04011 Eigenvalues --- 0.04270 0.04425 0.04841 0.05068 0.06048 Eigenvalues --- 0.06267 0.06946 0.07577 0.08069 0.08356 Eigenvalues --- 0.09438 0.10817 0.11488 0.13811 0.14208 Eigenvalues --- 0.15321 0.21154 0.24544 0.25940 0.36697 Eigenvalues --- 0.37104 0.37658 0.37977 0.39812 0.39824 Eigenvalues --- 0.40124 0.40228 0.40417 0.40522 0.46843 Eigenvalues --- 0.47549 0.74052 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 -0.61959 -0.58501 -0.16706 0.15679 -0.15108 R8 D12 D17 D21 A23 1 0.13559 0.13315 -0.12898 0.12547 0.12527 RFO step: Lambda0=6.418050815D-03 Lambda=-4.10296530D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.06357814 RMS(Int)= 0.00288575 Iteration 2 RMS(Cart)= 0.00224033 RMS(Int)= 0.00208261 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00208260 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00208260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 0.00005 0.00000 0.00071 0.00071 2.03029 R2 2.57970 0.02017 0.00000 0.04080 0.04151 2.62121 R3 2.61607 0.01117 0.00000 -0.02838 -0.02856 2.58751 R4 2.02789 0.00002 0.00000 0.00084 0.00084 2.02873 R5 2.63000 0.00794 0.00000 -0.03173 -0.03082 2.59918 R6 2.03700 -0.00098 0.00000 -0.00400 -0.00400 2.03300 R7 2.03301 -0.00078 0.00000 -0.00503 -0.00503 2.02798 R8 2.68128 -0.00172 0.00000 -0.06404 -0.06469 2.61659 R9 4.06891 -0.03237 0.00000 0.03551 0.03604 4.10495 R10 2.02980 -0.00042 0.00000 -0.00394 -0.00394 2.02586 R11 2.03541 -0.00073 0.00000 -0.00442 -0.00442 2.03099 R12 4.59470 -0.03373 0.00000 -0.06945 -0.07038 4.52432 R13 2.02727 0.00269 0.00000 0.00165 0.00165 2.02891 R14 2.02204 0.00237 0.00000 0.00112 0.00112 2.02316 R15 2.02370 0.00192 0.00000 0.00049 0.00049 2.02419 R16 2.02975 0.00297 0.00000 0.00094 0.00094 2.03069 A1 2.10273 -0.00432 0.00000 -0.02037 -0.02038 2.08235 A2 2.09373 -0.00435 0.00000 -0.00982 -0.00977 2.08396 A3 2.08502 0.00853 0.00000 0.02835 0.02787 2.11289 A4 2.10547 -0.00270 0.00000 -0.01969 -0.02024 2.08523 A5 2.07890 0.00595 0.00000 0.02145 0.02200 2.10090 A6 2.09622 -0.00339 0.00000 -0.00468 -0.00543 2.09078 A7 1.95422 0.00379 0.00000 0.02694 0.01736 1.97158 A8 2.01462 0.00367 0.00000 0.04523 0.04480 2.05941 A9 1.90984 -0.01762 0.00000 -0.12308 -0.12282 1.78702 A10 2.00478 -0.00060 0.00000 0.04154 0.04079 2.04557 A11 1.71523 -0.00779 0.00000 -0.06917 -0.07066 1.64458 A12 1.83342 0.01589 0.00000 0.04519 0.04594 1.87936 A13 2.02551 0.00110 0.00000 0.03665 0.03444 2.05995 A14 2.03808 0.00548 0.00000 0.04105 0.03905 2.07712 A15 1.87707 0.00451 0.00000 0.00665 0.00579 1.88287 A16 1.95020 0.00201 0.00000 0.02934 0.02267 1.97287 A17 1.63254 -0.00534 0.00000 -0.05404 -0.05288 1.57966 A18 1.88881 -0.01158 0.00000 -0.09913 -0.09812 1.79069 A19 1.82445 -0.01758 0.00000 -0.04978 -0.04905 1.77540 A20 2.03122 0.01006 0.00000 0.03660 0.03397 2.06519 A21 2.03559 0.00530 0.00000 0.04688 0.04188 2.07747 A22 1.94485 -0.00015 0.00000 -0.02739 -0.02656 1.91828 A23 1.58727 -0.00150 0.00000 -0.06918 -0.06788 1.51939 A24 1.97861 -0.00187 0.00000 0.01953 0.01535 1.99395 A25 1.94891 -0.02301 0.00000 -0.08934 -0.08804 1.86087 A26 2.04065 0.00743 0.00000 0.04180 0.03412 2.07478 A27 2.01120 0.00846 0.00000 0.04716 0.04484 2.05603 A28 1.68771 -0.00273 0.00000 -0.06953 -0.06873 1.61898 A29 1.77118 0.00797 0.00000 0.01020 0.01109 1.78228 A30 1.95646 -0.00221 0.00000 0.02375 0.02109 1.97755 D1 0.00383 0.00135 0.00000 0.00979 0.00930 0.01313 D2 3.06817 -0.00085 0.00000 -0.03377 -0.03381 3.03436 D3 -3.07512 0.00410 0.00000 0.04409 0.04306 -3.03207 D4 -0.01078 0.00190 0.00000 0.00053 -0.00005 -0.01083 D5 -2.14693 0.00386 0.00000 0.06859 0.06790 -2.07903 D6 0.00614 -0.00336 0.00000 0.01864 0.01729 0.02343 D7 2.41588 0.01343 0.00000 0.16078 0.16231 2.57819 D8 0.93235 0.00112 0.00000 0.03407 0.03372 0.96608 D9 3.08542 -0.00611 0.00000 -0.01587 -0.01689 3.06853 D10 -0.78803 0.01068 0.00000 0.12627 0.12813 -0.65990 D11 -1.11122 0.00486 0.00000 0.02287 0.02203 -1.08919 D12 0.80913 -0.00987 0.00000 -0.10164 -0.10364 0.70549 D13 -3.11984 0.00529 0.00000 0.04175 0.04284 -3.07700 D14 1.95354 0.00270 0.00000 -0.02114 -0.02188 1.93167 D15 -2.40929 -0.01203 0.00000 -0.14565 -0.14755 -2.55684 D16 -0.05508 0.00312 0.00000 -0.00226 -0.00107 -0.05615 D17 2.33471 0.01053 0.00000 0.13759 0.13915 2.47386 D18 -0.02334 -0.00066 0.00000 -0.00396 -0.00439 -0.02774 D19 -2.14906 0.00722 0.00000 0.09283 0.09383 -2.05523 D20 0.02037 0.00142 0.00000 0.00337 0.00380 0.02417 D21 -2.33768 -0.00978 0.00000 -0.13817 -0.13975 -2.47743 D22 1.81978 -0.00189 0.00000 -0.04139 -0.04152 1.77826 D23 -1.84347 0.00187 0.00000 0.04196 0.04332 -1.80015 D24 2.08166 -0.00932 0.00000 -0.09958 -0.10023 1.98143 D25 -0.04405 -0.00144 0.00000 -0.00280 -0.00201 -0.04606 D26 3.13091 -0.00001 0.00000 -0.00438 -0.00527 3.12564 D27 0.99303 0.00200 0.00000 0.02074 0.01619 1.00922 D28 -1.00061 0.00330 0.00000 0.01286 0.01057 -0.99004 D29 -1.11231 -0.00546 0.00000 -0.04889 -0.04455 -1.15687 D30 3.03299 -0.00345 0.00000 -0.02378 -0.02309 3.00990 D31 1.03936 -0.00215 0.00000 -0.03165 -0.02871 1.01065 D32 0.95812 -0.00414 0.00000 -0.01652 -0.01519 0.94293 D33 -1.17977 -0.00213 0.00000 0.00860 0.00628 -1.17349 D34 3.10978 -0.00083 0.00000 0.00072 0.00066 3.11044 D35 -0.82064 0.00143 0.00000 -0.00749 -0.00666 -0.82730 D36 -3.02854 0.00104 0.00000 -0.00211 -0.00132 -3.02986 D37 1.23649 0.00377 0.00000 0.01285 0.01404 1.25053 D38 1.25203 0.00161 0.00000 0.01227 0.01114 1.26317 D39 -0.95587 0.00122 0.00000 0.01765 0.01648 -0.93939 D40 -2.97402 0.00396 0.00000 0.03261 0.03184 -2.94218 D41 -3.03679 -0.00081 0.00000 0.00135 0.00235 -3.03444 D42 1.03849 -0.00120 0.00000 0.00673 0.00769 1.04618 D43 -0.97966 0.00154 0.00000 0.02169 0.02305 -0.95661 Item Value Threshold Converged? Maximum Force 0.033733 0.000450 NO RMS Force 0.008344 0.000300 NO Maximum Displacement 0.184244 0.001800 NO RMS Displacement 0.063898 0.001200 NO Predicted change in Energy=-2.000568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771639 0.918766 1.290616 2 1 0 -1.254609 1.136149 2.206979 3 6 0 -3.158646 0.922490 1.276194 4 1 0 -3.695650 1.154090 2.176480 5 6 0 -3.307004 2.469266 -1.153845 6 1 0 -3.859470 2.276155 -2.056549 7 1 0 -3.784324 3.188903 -0.516690 8 6 0 -1.925382 2.512829 -1.234133 9 1 0 -1.409185 3.242696 -0.642435 10 1 0 -1.452249 2.328344 -2.181341 11 6 0 -1.053595 0.753982 0.136445 12 1 0 0.016405 0.826360 0.187404 13 1 0 -1.413220 0.071871 -0.606250 14 6 0 -3.842226 0.772302 0.092148 15 1 0 -3.482105 0.064726 -0.626894 16 1 0 -4.914194 0.842075 0.119949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074382 0.000000 3 C 1.387086 2.130109 0.000000 4 H 2.131185 2.441298 1.073558 0.000000 5 C 3.276703 4.157482 2.884374 3.601638 0.000000 6 H 4.171937 5.124703 3.664797 4.382282 1.075818 7 H 3.531399 4.246366 2.956778 3.376609 1.073163 8 C 2.989822 3.766488 3.217431 4.075819 1.384638 9 H 3.044456 3.546913 3.482112 4.187658 2.112215 10 H 3.760773 4.551675 4.103994 5.040072 2.125023 11 C 1.369253 2.115081 2.399721 3.361887 3.112056 12 H 2.103026 2.406268 3.357924 4.224119 3.942478 13 H 2.108032 3.011994 2.704378 3.758227 3.103833 14 C 2.396895 3.361645 1.375429 2.124073 2.172244 15 H 2.707753 3.760389 2.112376 3.015166 2.467823 16 H 3.354399 4.223119 2.103644 2.410709 2.617893 6 7 8 9 10 6 H 0.000000 7 H 1.791625 0.000000 8 C 2.114965 2.104154 0.000000 9 H 2.989618 2.379074 1.072041 0.000000 10 H 2.411018 2.991688 1.074753 1.790566 0.000000 11 C 3.872875 3.716490 2.394167 2.631880 2.830137 12 H 4.707402 4.530220 2.938619 2.925682 3.166048 13 H 3.598107 3.917403 2.571930 3.171034 2.752110 14 C 2.622740 2.492788 2.909079 3.544311 3.647192 15 H 2.660213 3.140695 2.964006 3.794303 3.414760 16 H 2.811792 2.681328 3.682113 4.316167 4.414748 11 12 13 14 15 11 C 0.000000 12 H 1.073655 0.000000 13 H 1.070609 1.800825 0.000000 14 C 2.789042 3.860185 2.622677 0.000000 15 H 2.637313 3.671885 2.069000 1.071155 0.000000 16 H 3.861639 4.931085 3.657513 1.074596 1.792464 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 -1.460127 0.448300 -0.321629 2 1 0 -2.183412 0.815888 -1.025925 3 6 0 -1.163113 -0.906405 -0.297874 4 1 0 -1.650236 -1.566213 -0.990615 5 6 0 1.685096 -0.462210 -0.197815 6 1 0 2.418102 -0.864347 0.479218 7 1 0 1.669048 -0.966236 -1.145115 8 6 0 1.491786 0.908837 -0.206956 9 1 0 1.315111 1.386357 -1.150371 10 1 0 2.055954 1.519312 0.474314 11 6 0 -0.768251 1.336977 0.457097 12 1 0 -0.987663 2.382924 0.354189 13 1 0 -0.475335 1.044279 1.444381 14 6 0 -0.152742 -1.382886 0.504574 15 1 0 -0.040061 -0.977906 1.489799 16 1 0 0.082596 -2.429744 0.445744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687501 3.3232529 2.2423990 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8077268041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004963 -0.001244 0.003875 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723882. 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(RHF) = -231.589783978 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0021 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 -0.000208305 -0.001455739 0.001438877 2 1 -0.000671523 0.006517095 -0.001158370 3 6 0.000259894 -0.001930979 0.000897483 4 1 0.000275384 0.005634570 -0.001158195 5 6 0.006263418 0.004635691 0.004797119 6 1 -0.002182619 -0.011914965 0.003927383 7 1 -0.001965794 -0.004839340 0.003815326 8 6 0.001741907 0.008547302 0.003077460 9 1 0.002365785 -0.005176187 0.004370518 10 1 0.002584754 -0.012102698 0.003429584 11 6 0.005094125 -0.003223736 -0.003132057 12 1 0.001046410 0.003351925 -0.003390882 13 1 -0.001741920 0.007540480 -0.007480643 14 6 -0.014358658 -0.003322874 -0.001014668 15 1 0.002664039 0.006976062 -0.006946425 16 1 -0.001166898 0.000763394 -0.001472511 ------------------------------------------------------------------- Cartesian Forces: Max 0.014358658 RMS 0.004975289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017558833 RMS 0.004357067 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 --- -0.08261 0.00070 0.00160 0.01232 0.01407 Eigenvalues --- 0.02074 0.02231 0.03097 0.03298 0.03953 Eigenvalues --- 0.04206 0.04411 0.04683 0.04969 0.05970 Eigenvalues --- 0.06332 0.07029 0.07363 0.07998 0.08269 Eigenvalues --- 0.09105 0.10721 0.11295 0.13759 0.14130 Eigenvalues --- 0.14828 0.20960 0.24456 0.25738 0.36697 Eigenvalues --- 0.37104 0.37658 0.37979 0.39809 0.39822 Eigenvalues --- 0.40115 0.40221 0.40415 0.40520 0.46618 Eigenvalues --- 0.47416 0.73854 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 -0.61606 -0.58309 -0.17177 0.16403 -0.15690 D12 D17 D21 R8 A23 1 0.14355 -0.13797 0.13354 0.12809 0.12381 RFO step: Lambda0=6.084905012D-04 Lambda=-1.97942634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.06177681 RMS(Int)= 0.00213100 Iteration 2 RMS(Cart)= 0.00214599 RMS(Int)= 0.00104593 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00104593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03029 0.00001 0.00000 -0.00001 -0.00001 2.03028 R2 2.62121 0.00831 0.00000 0.02045 0.02074 2.64195 R3 2.58751 0.00619 0.00000 -0.00613 -0.00631 2.58120 R4 2.02873 0.00011 0.00000 0.00070 0.00070 2.02943 R5 2.59918 0.00403 0.00000 -0.01466 -0.01418 2.58501 R6 2.03300 -0.00004 0.00000 -0.00198 -0.00198 2.03102 R7 2.02798 -0.00011 0.00000 -0.00352 -0.00352 2.02446 R8 2.61659 0.00209 0.00000 -0.00442 -0.00470 2.61189 R9 4.10495 -0.01238 0.00000 0.06621 0.06651 4.17145 R10 2.02586 0.00003 0.00000 -0.00191 -0.00191 2.02396 R11 2.03099 0.00019 0.00000 -0.00176 -0.00176 2.02923 R12 4.52432 -0.01756 0.00000 -0.20826 -0.20874 4.31558 R13 2.02891 0.00111 0.00000 0.00086 0.00086 2.02977 R14 2.02316 0.00097 0.00000 0.00072 0.00072 2.02388 R15 2.02419 0.00095 0.00000 -0.00055 -0.00055 2.02364 R16 2.03069 0.00118 0.00000 -0.00127 -0.00127 2.02942 A1 2.08235 -0.00212 0.00000 -0.01007 -0.01050 2.07185 A2 2.08396 -0.00167 0.00000 -0.00562 -0.00598 2.07798 A3 2.11289 0.00363 0.00000 0.01212 0.01215 2.12504 A4 2.08523 -0.00135 0.00000 -0.01171 -0.01244 2.07278 A5 2.10090 0.00275 0.00000 0.00946 0.01013 2.11103 A6 2.09078 -0.00159 0.00000 -0.00271 -0.00359 2.08720 A7 1.97158 0.00140 0.00000 0.02589 0.02212 1.99370 A8 2.05941 0.00269 0.00000 0.02228 0.02044 2.07985 A9 1.78702 -0.01033 0.00000 -0.09370 -0.09311 1.69391 A10 2.04557 0.00043 0.00000 0.02399 0.02321 2.06878 A11 1.64458 -0.00432 0.00000 -0.03088 -0.03107 1.61350 A12 1.87936 0.00711 0.00000 0.01370 0.01390 1.89327 A13 2.05995 0.00092 0.00000 0.02093 0.01999 2.07993 A14 2.07712 0.00321 0.00000 0.01730 0.01566 2.09279 A15 1.88287 0.00162 0.00000 0.01712 0.01639 1.89925 A16 1.97287 0.00094 0.00000 0.02510 0.02191 1.99478 A17 1.57966 -0.00281 0.00000 -0.01794 -0.01737 1.56229 A18 1.79069 -0.00757 0.00000 -0.10298 -0.10264 1.68805 A19 1.77540 -0.00708 0.00000 -0.00228 -0.00200 1.77340 A20 2.06519 0.00473 0.00000 0.01771 0.01659 2.08179 A21 2.07747 0.00228 0.00000 0.02732 0.02619 2.10366 A22 1.91828 -0.00184 0.00000 -0.04829 -0.04793 1.87036 A23 1.51939 -0.00225 0.00000 -0.04080 -0.04082 1.47857 A24 1.99395 -0.00075 0.00000 0.00649 0.00398 1.99793 A25 1.86087 -0.01027 0.00000 -0.06381 -0.06307 1.79780 A26 2.07478 0.00312 0.00000 0.01781 0.01289 2.08767 A27 2.05603 0.00387 0.00000 0.03421 0.03276 2.08879 A28 1.61898 -0.00323 0.00000 -0.06628 -0.06637 1.55261 A29 1.78228 0.00337 0.00000 0.01352 0.01406 1.79633 A30 1.97755 -0.00070 0.00000 0.01919 0.01781 1.99536 D1 0.01313 0.00060 0.00000 0.01099 0.01069 0.02382 D2 3.03436 -0.00129 0.00000 -0.03654 -0.03670 2.99766 D3 -3.03207 0.00267 0.00000 0.05434 0.05386 -2.97821 D4 -0.01083 0.00078 0.00000 0.00680 0.00647 -0.00436 D5 -2.07903 0.00326 0.00000 0.08033 0.07996 -1.99907 D6 0.02343 -0.00172 0.00000 0.02739 0.02692 0.05035 D7 2.57819 0.00937 0.00000 0.12278 0.12313 2.70132 D8 0.96608 0.00117 0.00000 0.03671 0.03641 1.00248 D9 3.06853 -0.00381 0.00000 -0.01623 -0.01663 3.05190 D10 -0.65990 0.00727 0.00000 0.07916 0.07958 -0.58031 D11 -1.08919 0.00238 0.00000 0.03654 0.03610 -1.05308 D12 0.70549 -0.00673 0.00000 -0.07711 -0.07773 0.62776 D13 -3.07700 0.00324 0.00000 0.04555 0.04617 -3.03083 D14 1.93167 0.00050 0.00000 -0.01176 -0.01227 1.91939 D15 -2.55684 -0.00861 0.00000 -0.12542 -0.12611 -2.68295 D16 -0.05615 0.00136 0.00000 -0.00275 -0.00221 -0.05836 D17 2.47386 0.00800 0.00000 0.10395 0.10475 2.57861 D18 -0.02774 -0.00064 0.00000 -0.00886 -0.00887 -0.03660 D19 -2.05523 0.00597 0.00000 0.10146 0.10239 -1.95284 D20 0.02417 0.00091 0.00000 -0.01075 -0.01074 0.01343 D21 -2.47743 -0.00773 0.00000 -0.12356 -0.12436 -2.60179 D22 1.77826 -0.00112 0.00000 -0.01324 -0.01311 1.76516 D23 -1.80015 0.00161 0.00000 0.00729 0.00772 -1.79243 D24 1.98143 -0.00703 0.00000 -0.10552 -0.10589 1.87554 D25 -0.04606 -0.00042 0.00000 0.00480 0.00536 -0.04070 D26 3.12564 -0.00056 0.00000 -0.03714 -0.03623 3.08941 D27 1.00922 -0.00024 0.00000 -0.01596 -0.01774 0.99148 D28 -0.99004 0.00081 0.00000 -0.02074 -0.02110 -1.01114 D29 -1.15687 -0.00217 0.00000 -0.03578 -0.03355 -1.19042 D30 3.00990 -0.00185 0.00000 -0.01460 -0.01506 2.99484 D31 1.01065 -0.00080 0.00000 -0.01938 -0.01842 0.99222 D32 0.94293 -0.00156 0.00000 -0.01878 -0.01762 0.92531 D33 -1.17349 -0.00123 0.00000 0.00241 0.00087 -1.17262 D34 3.11044 -0.00019 0.00000 -0.00237 -0.00249 3.10795 D35 -0.82730 0.00057 0.00000 -0.01161 -0.01099 -0.83829 D36 -3.02986 0.00018 0.00000 -0.00601 -0.00530 -3.03517 D37 1.25053 0.00203 0.00000 0.00769 0.00768 1.25821 D38 1.26317 0.00081 0.00000 0.00734 0.00692 1.27010 D39 -0.93939 0.00043 0.00000 0.01294 0.01261 -0.92677 D40 -2.94218 0.00228 0.00000 0.02664 0.02560 -2.91659 D41 -3.03444 0.00027 0.00000 0.01762 0.01817 -3.01627 D42 1.04618 -0.00012 0.00000 0.02322 0.02386 1.07004 D43 -0.95661 0.00173 0.00000 0.03692 0.03685 -0.91977 Item Value Threshold Converged? Maximum Force 0.017559 0.000450 NO RMS Force 0.004357 0.000300 NO Maximum Displacement 0.202381 0.001800 NO RMS Displacement 0.062968 0.001200 NO Predicted change in Energy=-1.095043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.781879 0.940112 1.250203 2 1 0 -1.263378 1.213053 2.150729 3 6 0 -3.179647 0.913878 1.261750 4 1 0 -3.694206 1.188644 2.163448 5 6 0 -3.274740 2.465608 -1.122846 6 1 0 -3.832047 2.205720 -2.004320 7 1 0 -3.772429 3.160465 -0.476968 8 6 0 -1.894106 2.491733 -1.182137 9 1 0 -1.358697 3.193257 -0.575250 10 1 0 -1.392056 2.221249 -2.092017 11 6 0 -1.069523 0.787389 0.094807 12 1 0 -0.001261 0.896873 0.117979 13 1 0 -1.433867 0.155643 -0.689518 14 6 0 -3.889610 0.737858 0.105812 15 1 0 -3.509590 0.086700 -0.654667 16 1 0 -4.960059 0.822823 0.121074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074377 0.000000 3 C 1.398062 2.133512 0.000000 4 H 2.133724 2.430983 1.073930 0.000000 5 C 3.191729 4.041134 2.846614 3.550538 0.000000 6 H 4.049305 4.984765 3.572352 4.292288 1.074770 7 H 3.446067 4.122201 2.902014 3.296361 1.071298 8 C 2.887282 3.625029 3.180382 4.016384 1.382153 9 H 2.930533 3.370646 3.447608 4.119896 2.121451 10 H 3.600515 4.362787 4.019012 4.947236 2.131548 11 C 1.365912 2.108455 2.414618 3.365894 3.026892 12 H 2.110546 2.413500 3.377964 4.231657 3.836175 13 H 2.121090 3.035488 2.725824 3.783601 2.985385 14 C 2.406880 3.362230 1.367927 2.115480 2.207439 15 H 2.709581 3.766216 2.113230 3.031524 2.435888 16 H 3.374835 4.235236 2.116436 2.430535 2.662025 6 7 8 9 10 6 H 0.000000 7 H 1.802192 0.000000 8 C 2.124477 2.114843 0.000000 9 H 3.022405 2.415955 1.071032 0.000000 10 H 2.441615 3.026001 1.073824 1.801803 0.000000 11 C 3.748271 3.641993 2.283705 2.514119 2.634802 12 H 4.570794 4.438414 2.795844 2.756189 2.927861 13 H 3.418009 3.813529 2.431422 3.040692 2.497094 14 C 2.571106 2.494471 2.952444 3.591428 3.642619 15 H 2.532941 3.090096 2.944860 3.779332 3.332600 16 H 2.775268 2.689366 3.726081 4.367337 4.425382 11 12 13 14 15 11 C 0.000000 12 H 1.074108 0.000000 13 H 1.070989 1.803839 0.000000 14 C 2.820544 3.891619 2.646167 0.000000 15 H 2.646999 3.682627 2.077160 1.070865 0.000000 16 H 3.890785 4.959352 3.679159 1.073923 1.802085 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 -1.367683 0.580927 -0.306864 2 1 0 -2.012006 1.029122 -1.040523 3 6 0 -1.230456 -0.810323 -0.293867 4 1 0 -1.755409 -1.388263 -1.031250 5 6 0 1.605693 -0.576418 -0.224889 6 1 0 2.246221 -1.064090 0.487171 7 1 0 1.524333 -1.085495 -1.163985 8 6 0 1.509497 0.802311 -0.210818 9 1 0 1.344517 1.323544 -1.131801 10 1 0 2.045004 1.368884 0.527644 11 6 0 -0.589180 1.387411 0.473670 12 1 0 -0.670037 2.453624 0.371886 13 1 0 -0.259396 1.057492 1.437730 14 6 0 -0.300336 -1.418140 0.504043 15 1 0 -0.086955 -1.012218 1.471746 16 1 0 -0.141493 -2.477210 0.423731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4644190 3.5031597 2.3014099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1966262414 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998986 -0.006891 -0.003453 0.044355 Ang= -5.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724025. 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(RHF) = -231.600148675 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0020 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 -0.003815408 -0.003574462 0.003044991 2 1 -0.000748860 0.003948108 -0.000749406 3 6 0.004630853 -0.001094361 0.002062933 4 1 0.000223995 0.003314885 -0.000748662 5 6 0.008052500 0.004536784 -0.000030390 6 1 -0.000759647 -0.006746448 0.002516770 7 1 -0.001110277 -0.002262737 0.001909095 8 6 -0.003653192 0.005728132 0.002086794 9 1 0.000546225 -0.001595151 0.001287251 10 1 0.000551802 -0.006157680 0.001849048 11 6 0.001585675 -0.002980865 -0.003280351 12 1 0.000201710 0.002299416 -0.001766432 13 1 -0.000727919 0.002960490 -0.002129626 14 6 -0.005063182 -0.002697965 -0.001912810 15 1 0.000633627 0.003922907 -0.003980407 16 1 -0.000547903 0.000398948 -0.000158798 ------------------------------------------------------------------- Cartesian Forces: Max 0.008052500 RMS 0.003059977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005984942 RMS 0.001934413 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 --- -0.08248 0.00100 0.00836 0.01262 0.01354 Eigenvalues --- 0.02060 0.02231 0.03074 0.03342 0.03913 Eigenvalues --- 0.03996 0.04378 0.04639 0.04950 0.05889 Eigenvalues --- 0.06182 0.07051 0.07234 0.07958 0.08253 Eigenvalues --- 0.08869 0.10681 0.11120 0.13683 0.14021 Eigenvalues --- 0.14409 0.20666 0.24372 0.25893 0.36697 Eigenvalues --- 0.37104 0.37657 0.37979 0.39805 0.39822 Eigenvalues --- 0.40107 0.40217 0.40413 0.40520 0.46438 Eigenvalues --- 0.47436 0.73836 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 -0.61817 -0.57695 -0.17416 0.16889 -0.15828 D12 D17 D21 R8 A23 1 0.14838 -0.14269 0.13822 0.13321 0.12193 RFO step: Lambda0=2.883177668D-05 Lambda=-5.73616890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04701427 RMS(Int)= 0.00152376 Iteration 2 RMS(Cart)= 0.00134353 RMS(Int)= 0.00059470 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00059470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 0.00001 0.00000 -0.00024 -0.00024 2.03004 R2 2.64195 -0.00130 0.00000 0.00224 0.00217 2.64413 R3 2.58120 0.00359 0.00000 0.00448 0.00443 2.58563 R4 2.02943 0.00011 0.00000 0.00065 0.00065 2.03008 R5 2.58501 0.00333 0.00000 -0.00115 -0.00115 2.58385 R6 2.03102 -0.00004 0.00000 -0.00221 -0.00221 2.02881 R7 2.02446 0.00020 0.00000 -0.00167 -0.00167 2.02279 R8 2.61189 -0.00475 0.00000 -0.03195 -0.03189 2.58000 R9 4.17145 -0.00476 0.00000 -0.02276 -0.02272 4.14873 R10 2.02396 -0.00004 0.00000 -0.00152 -0.00152 2.02243 R11 2.02923 0.00024 0.00000 0.00016 0.00016 2.02939 R12 4.31558 -0.00598 0.00000 -0.11889 -0.11889 4.19669 R13 2.02977 0.00040 0.00000 0.00060 0.00060 2.03037 R14 2.02388 0.00006 0.00000 -0.00078 -0.00078 2.02310 R15 2.02364 0.00067 0.00000 0.00097 0.00097 2.02462 R16 2.02942 0.00058 0.00000 0.00179 0.00179 2.03121 A1 2.07185 -0.00063 0.00000 -0.00474 -0.00561 2.06624 A2 2.07798 0.00009 0.00000 -0.00153 -0.00235 2.07563 A3 2.12504 0.00033 0.00000 -0.00170 -0.00192 2.12312 A4 2.07278 -0.00043 0.00000 -0.00549 -0.00603 2.06676 A5 2.11103 0.00078 0.00000 0.00447 0.00462 2.11565 A6 2.08720 -0.00053 0.00000 -0.00577 -0.00633 2.08086 A7 1.99370 0.00045 0.00000 0.01121 0.00793 2.00163 A8 2.07985 0.00132 0.00000 0.01760 0.01575 2.09561 A9 1.69391 -0.00547 0.00000 -0.10982 -0.10952 1.58439 A10 2.06878 0.00032 0.00000 0.02730 0.02647 2.09525 A11 1.61350 -0.00169 0.00000 -0.01392 -0.01422 1.59928 A12 1.89327 0.00306 0.00000 0.01945 0.01967 1.91294 A13 2.07993 0.00049 0.00000 0.02091 0.02045 2.10038 A14 2.09279 0.00086 0.00000 -0.00311 -0.00507 2.08772 A15 1.89925 0.00018 0.00000 0.00355 0.00329 1.90254 A16 1.99478 0.00041 0.00000 0.01824 0.01775 2.01253 A17 1.56229 -0.00028 0.00000 0.01756 0.01751 1.57980 A18 1.68805 -0.00342 0.00000 -0.08960 -0.09021 1.59784 A19 1.77340 -0.00192 0.00000 0.00220 0.00249 1.77589 A20 2.08179 0.00176 0.00000 0.00880 0.00787 2.08965 A21 2.10366 0.00052 0.00000 0.01613 0.01593 2.11959 A22 1.87036 -0.00186 0.00000 -0.05286 -0.05278 1.81758 A23 1.47857 -0.00058 0.00000 -0.00608 -0.00632 1.47225 A24 1.99793 -0.00027 0.00000 0.00216 0.00133 1.99927 A25 1.79780 -0.00331 0.00000 -0.02325 -0.02310 1.77470 A26 2.08767 0.00156 0.00000 0.01890 0.01766 2.10533 A27 2.08879 0.00092 0.00000 0.00834 0.00784 2.09663 A28 1.55261 -0.00221 0.00000 -0.04978 -0.04950 1.50311 A29 1.79633 0.00118 0.00000 0.01128 0.01149 1.80782 A30 1.99536 -0.00031 0.00000 0.00297 0.00256 1.99792 D1 0.02382 -0.00024 0.00000 -0.00800 -0.00802 0.01579 D2 2.99766 -0.00156 0.00000 -0.05495 -0.05508 2.94259 D3 -2.97821 0.00148 0.00000 0.05860 0.05849 -2.91972 D4 -0.00436 0.00016 0.00000 0.01165 0.01144 0.00707 D5 -1.99907 0.00218 0.00000 0.07242 0.07229 -1.92678 D6 0.05035 -0.00067 0.00000 0.01206 0.01187 0.06222 D7 2.70132 0.00389 0.00000 0.07487 0.07489 2.77621 D8 1.00248 0.00039 0.00000 0.00535 0.00517 1.00766 D9 3.05190 -0.00245 0.00000 -0.05502 -0.05525 2.99665 D10 -0.58031 0.00210 0.00000 0.00780 0.00777 -0.57254 D11 -1.05308 0.00098 0.00000 0.01891 0.01914 -1.03395 D12 0.62776 -0.00316 0.00000 -0.04852 -0.04875 0.57901 D13 -3.03083 0.00143 0.00000 0.01736 0.01759 -3.01324 D14 1.91939 -0.00034 0.00000 -0.02839 -0.02825 1.89114 D15 -2.68295 -0.00448 0.00000 -0.09581 -0.09613 -2.77908 D16 -0.05836 0.00011 0.00000 -0.02994 -0.02979 -0.08815 D17 2.57861 0.00386 0.00000 0.09948 0.09982 2.67843 D18 -0.03660 0.00006 0.00000 0.01827 0.01852 -0.01808 D19 -1.95284 0.00385 0.00000 0.13270 0.13319 -1.81965 D20 0.01343 -0.00016 0.00000 -0.00842 -0.00848 0.00494 D21 -2.60179 -0.00396 0.00000 -0.08962 -0.08978 -2.69157 D22 1.76516 -0.00017 0.00000 0.02480 0.02489 1.79005 D23 -1.79243 -0.00018 0.00000 -0.01662 -0.01677 -1.80920 D24 1.87554 -0.00398 0.00000 -0.09782 -0.09807 1.77747 D25 -0.04070 -0.00020 0.00000 0.01660 0.01660 -0.02410 D26 3.08941 -0.00015 0.00000 -0.04684 -0.04671 3.04269 D27 0.99148 -0.00083 0.00000 -0.05094 -0.05173 0.93974 D28 -1.01114 -0.00007 0.00000 -0.04280 -0.04321 -1.05435 D29 -1.19042 -0.00054 0.00000 -0.04910 -0.04779 -1.23821 D30 2.99484 -0.00121 0.00000 -0.05320 -0.05281 2.94203 D31 0.99222 -0.00045 0.00000 -0.04506 -0.04429 0.94793 D32 0.92531 -0.00012 0.00000 -0.02040 -0.02001 0.90530 D33 -1.17262 -0.00079 0.00000 -0.02450 -0.02503 -1.19765 D34 3.10795 -0.00003 0.00000 -0.01636 -0.01650 3.09144 D35 -0.83829 -0.00023 0.00000 -0.01717 -0.01682 -0.85511 D36 -3.03517 -0.00034 0.00000 -0.00325 -0.00301 -3.03818 D37 1.25821 0.00018 0.00000 -0.00179 -0.00168 1.25652 D38 1.27010 0.00022 0.00000 0.01285 0.01297 1.28307 D39 -0.92677 0.00011 0.00000 0.02677 0.02677 -0.90000 D40 -2.91659 0.00062 0.00000 0.02823 0.02811 -2.88848 D41 -3.01627 0.00044 0.00000 0.02949 0.02914 -2.98713 D42 1.07004 0.00033 0.00000 0.04340 0.04295 1.11299 D43 -0.91977 0.00085 0.00000 0.04486 0.04428 -0.87549 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.001934 0.000300 NO Maximum Displacement 0.190620 0.001800 NO RMS Displacement 0.047324 0.001200 NO Predicted change in Energy=-3.288098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.787177 0.932293 1.231349 2 1 0 -1.270371 1.248959 2.118282 3 6 0 -3.186013 0.905838 1.250179 4 1 0 -3.691204 1.217174 2.145675 5 6 0 -3.245660 2.458269 -1.093214 6 1 0 -3.804702 2.104848 -1.938896 7 1 0 -3.775314 3.140169 -0.460552 8 6 0 -1.881432 2.486796 -1.138534 9 1 0 -1.335108 3.185968 -0.540143 10 1 0 -1.372205 2.138421 -2.017509 11 6 0 -1.082309 0.800861 0.066014 12 1 0 -0.019517 0.958529 0.065507 13 1 0 -1.442308 0.193818 -0.738993 14 6 0 -3.907183 0.738667 0.100605 15 1 0 -3.529301 0.131814 -0.697387 16 1 0 -4.977292 0.838581 0.115696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 C 1.399212 2.130966 0.000000 4 H 2.131306 2.421197 1.074272 0.000000 5 C 3.139963 3.959533 2.811600 3.497031 0.000000 6 H 3.936464 4.859637 3.462745 4.181456 1.073598 7 H 3.419055 4.062240 2.875085 3.239969 1.070412 8 C 2.835791 3.537299 3.147588 3.958944 1.365278 9 H 2.902000 3.289896 3.439491 4.079333 2.117933 10 H 3.490276 4.231581 3.935346 4.853716 2.113400 11 C 1.368254 2.109019 2.416369 3.362237 2.961570 12 H 2.117663 2.421336 3.381260 4.227917 3.741638 13 H 2.132259 3.050722 2.739395 3.798170 2.916382 14 C 2.410498 3.359195 1.367316 2.111380 2.195415 15 H 2.719519 3.778725 2.123670 3.047494 2.376873 16 H 3.380873 4.233205 2.121381 2.432729 2.661466 6 7 8 9 10 6 H 0.000000 7 H 1.805064 0.000000 8 C 2.117883 2.115028 0.000000 9 H 3.037141 2.441933 1.070226 0.000000 10 H 2.433998 3.033570 1.073906 1.811447 0.000000 11 C 3.623737 3.605816 2.220790 2.473877 2.492825 12 H 4.433881 4.375192 2.692962 2.656892 2.749703 13 H 3.266910 3.768478 2.368588 3.000665 2.328303 14 C 2.456932 2.469716 2.948742 3.607687 3.587733 15 H 2.347351 3.027675 2.907924 3.763917 3.228353 16 H 2.683235 2.659722 3.724789 4.382449 4.385978 11 12 13 14 15 11 C 0.000000 12 H 1.074423 0.000000 13 H 1.070578 1.804532 0.000000 14 C 2.825770 3.894036 2.660337 0.000000 15 H 2.649184 3.685654 2.088328 1.071380 0.000000 16 H 3.895483 4.959480 3.693552 1.074870 1.804800 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 -1.310018 0.672476 -0.288900 2 1 0 -1.884090 1.168882 -1.049188 3 6 0 -1.277029 -0.726347 -0.287215 4 1 0 -1.814799 -1.251316 -1.054856 5 6 0 1.533317 -0.658753 -0.237407 6 1 0 2.054544 -1.199883 0.529477 7 1 0 1.422795 -1.187751 -1.161381 8 6 0 1.524872 0.706452 -0.226010 9 1 0 1.403519 1.253990 -1.137525 10 1 0 2.027889 1.233741 0.562796 11 6 0 -0.457363 1.411592 0.484926 12 1 0 -0.415886 2.478213 0.362513 13 1 0 -0.122253 1.059998 1.438980 14 6 0 -0.392883 -1.413414 0.497500 15 1 0 -0.096917 -1.028134 1.452392 16 1 0 -0.300176 -2.479779 0.399437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4569679 3.6289251 2.3548662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7513532176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.003170 -0.002828 0.034164 Ang= -3.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.602961298 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0017 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 -0.002579955 -0.001733150 0.000333137 2 1 -0.000260964 0.001482857 -0.000275409 3 6 0.003770342 -0.001419614 0.000895103 4 1 0.000107822 0.000632236 -0.000165262 5 6 -0.009085159 0.002806583 -0.000751262 6 1 0.000340786 -0.000516377 -0.000381829 7 1 -0.000077793 0.000312726 0.000417401 8 6 0.008082790 0.001281294 -0.001280698 9 1 -0.000010163 0.000580505 -0.000253306 10 1 0.000729564 -0.000177127 0.000542918 11 6 0.000712892 -0.001163223 0.000452340 12 1 0.000034483 -0.000006606 -0.000268295 13 1 -0.000503935 -0.000389577 0.000737046 14 6 -0.001605893 -0.002655875 -0.000177024 15 1 -0.000052446 0.000484135 0.000064204 16 1 0.000397630 0.000481212 0.000110935 ------------------------------------------------------------------- Cartesian Forces: Max 0.009085159 RMS 0.002064788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008570920 RMS 0.001092974 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 --- -0.08248 0.00083 0.00787 0.01257 0.01368 Eigenvalues --- 0.01843 0.02139 0.03066 0.03346 0.03873 Eigenvalues --- 0.03994 0.04421 0.04547 0.04846 0.06081 Eigenvalues --- 0.06161 0.07118 0.07150 0.07926 0.08204 Eigenvalues --- 0.08929 0.10650 0.11027 0.13573 0.13866 Eigenvalues --- 0.14018 0.20710 0.24355 0.26538 0.36697 Eigenvalues --- 0.37104 0.37656 0.37984 0.39802 0.39821 Eigenvalues --- 0.40103 0.40215 0.40414 0.40519 0.46307 Eigenvalues --- 0.47374 0.73688 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 -0.60976 -0.57564 -0.17943 0.17687 -0.15811 D12 D17 D21 R8 A23 1 0.15251 -0.15066 0.14576 0.13153 0.12066 RFO step: Lambda0=1.830292277D-05 Lambda=-9.11250845D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03059542 RMS(Int)= 0.00062946 Iteration 2 RMS(Cart)= 0.00065467 RMS(Int)= 0.00018070 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00018070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00008 0.00000 0.00014 0.00014 2.03018 R2 2.64413 -0.00237 0.00000 -0.00972 -0.00975 2.63438 R3 2.58563 0.00014 0.00000 0.00617 0.00608 2.59171 R4 2.03008 -0.00001 0.00000 0.00027 0.00027 2.03035 R5 2.58385 0.00144 0.00000 0.00924 0.00930 2.59315 R6 2.02881 0.00029 0.00000 0.00017 0.00017 2.02898 R7 2.02279 0.00048 0.00000 0.00028 0.00028 2.02307 R8 2.58000 0.00857 0.00000 0.05209 0.05211 2.63211 R9 4.14873 0.00223 0.00000 0.05923 0.05928 4.20801 R10 2.02243 0.00023 0.00000 0.00113 0.00113 2.02356 R11 2.02939 -0.00004 0.00000 -0.00002 -0.00002 2.02937 R12 4.19669 0.00185 0.00000 -0.07265 -0.07268 4.12401 R13 2.03037 0.00003 0.00000 0.00021 0.00021 2.03057 R14 2.02310 -0.00016 0.00000 -0.00045 -0.00045 2.02265 R15 2.02462 -0.00034 0.00000 -0.00154 -0.00154 2.02308 R16 2.03121 -0.00035 0.00000 -0.00211 -0.00211 2.02909 A1 2.06624 -0.00041 0.00000 -0.00162 -0.00203 2.06420 A2 2.07563 -0.00018 0.00000 -0.00092 -0.00133 2.07431 A3 2.12312 0.00056 0.00000 -0.00519 -0.00525 2.11787 A4 2.06676 -0.00036 0.00000 -0.00438 -0.00476 2.06200 A5 2.11565 0.00078 0.00000 0.00433 0.00457 2.12022 A6 2.08086 -0.00047 0.00000 -0.00573 -0.00602 2.07484 A7 2.00163 0.00020 0.00000 0.02674 0.02662 2.02825 A8 2.09561 0.00016 0.00000 -0.02313 -0.02333 2.07227 A9 1.58439 0.00029 0.00000 0.00652 0.00618 1.59056 A10 2.09525 -0.00019 0.00000 -0.00251 -0.00219 2.09306 A11 1.59928 0.00092 0.00000 0.02006 0.02018 1.61946 A12 1.91294 -0.00145 0.00000 -0.02235 -0.02282 1.89012 A13 2.10038 -0.00024 0.00000 -0.00722 -0.00737 2.09301 A14 2.08772 0.00063 0.00000 -0.00544 -0.00553 2.08219 A15 1.90254 -0.00072 0.00000 0.01025 0.00991 1.91245 A16 2.01253 -0.00028 0.00000 0.00614 0.00625 2.01878 A17 1.57980 0.00054 0.00000 0.02620 0.02633 1.60613 A18 1.59784 -0.00006 0.00000 -0.02034 -0.02014 1.57770 A19 1.77589 0.00037 0.00000 0.00476 0.00436 1.78025 A20 2.08965 0.00034 0.00000 -0.00332 -0.00344 2.08622 A21 2.11959 -0.00063 0.00000 -0.00632 -0.00644 2.11315 A22 1.81758 -0.00090 0.00000 -0.01959 -0.01933 1.79824 A23 1.47225 0.00083 0.00000 0.03012 0.03023 1.50247 A24 1.99927 0.00013 0.00000 0.00385 0.00400 2.00327 A25 1.77470 0.00024 0.00000 -0.00230 -0.00214 1.77256 A26 2.10533 -0.00020 0.00000 0.00302 0.00314 2.10846 A27 2.09663 0.00023 0.00000 -0.00236 -0.00257 2.09405 A28 1.50311 0.00019 0.00000 -0.00327 -0.00351 1.49960 A29 1.80782 -0.00076 0.00000 -0.00659 -0.00649 1.80134 A30 1.99792 0.00010 0.00000 0.00495 0.00495 2.00286 D1 0.01579 -0.00034 0.00000 -0.01000 -0.00993 0.00587 D2 2.94259 -0.00061 0.00000 -0.04151 -0.04153 2.90105 D3 -2.91972 -0.00013 0.00000 0.03333 0.03354 -2.88618 D4 0.00707 -0.00040 0.00000 0.00182 0.00194 0.00901 D5 -1.92678 0.00116 0.00000 0.07022 0.07011 -1.85667 D6 0.06222 0.00047 0.00000 0.04758 0.04752 0.10974 D7 2.77621 0.00008 0.00000 0.03276 0.03288 2.80909 D8 1.00766 0.00093 0.00000 0.02658 0.02631 1.03397 D9 2.99665 0.00023 0.00000 0.00394 0.00372 3.00037 D10 -0.57254 -0.00016 0.00000 -0.01088 -0.01092 -0.58346 D11 -1.03395 -0.00059 0.00000 0.01023 0.01056 -1.02339 D12 0.57901 -0.00027 0.00000 0.00568 0.00583 0.58484 D13 -3.01324 0.00008 0.00000 0.02126 0.02139 -2.99185 D14 1.89114 -0.00085 0.00000 -0.02135 -0.02111 1.87004 D15 -2.77908 -0.00053 0.00000 -0.02591 -0.02583 -2.80491 D16 -0.08815 -0.00018 0.00000 -0.01032 -0.01028 -0.09842 D17 2.67843 0.00017 0.00000 0.02922 0.02921 2.70764 D18 -0.01808 -0.00002 0.00000 0.04428 0.04414 0.02606 D19 -1.81965 0.00024 0.00000 0.06552 0.06542 -1.75423 D20 0.00494 -0.00029 0.00000 0.01957 0.01965 0.02460 D21 -2.69157 -0.00047 0.00000 0.03464 0.03458 -2.65699 D22 1.79005 -0.00022 0.00000 0.05588 0.05586 1.84591 D23 -1.80920 -0.00037 0.00000 0.01081 0.01092 -1.79828 D24 1.77747 -0.00055 0.00000 0.02587 0.02585 1.80332 D25 -0.02410 -0.00029 0.00000 0.04712 0.04713 0.02303 D26 3.04269 -0.00044 0.00000 -0.07144 -0.07140 2.97130 D27 0.93974 -0.00028 0.00000 -0.07377 -0.07382 0.86592 D28 -1.05435 -0.00040 0.00000 -0.07787 -0.07790 -1.13225 D29 -1.23821 -0.00020 0.00000 -0.04387 -0.04368 -1.28189 D30 2.94203 -0.00004 0.00000 -0.04620 -0.04610 2.89592 D31 0.94793 -0.00016 0.00000 -0.05031 -0.05018 0.89775 D32 0.90530 -0.00038 0.00000 -0.04363 -0.04342 0.86188 D33 -1.19765 -0.00023 0.00000 -0.04597 -0.04584 -1.24349 D34 3.09144 -0.00035 0.00000 -0.05007 -0.04992 3.04152 D35 -0.85511 0.00040 0.00000 -0.04986 -0.05027 -0.90538 D36 -3.03818 0.00024 0.00000 -0.03986 -0.04017 -3.07835 D37 1.25652 -0.00008 0.00000 -0.05074 -0.05083 1.20569 D38 1.28307 0.00020 0.00000 -0.04446 -0.04449 1.23858 D39 -0.90000 0.00003 0.00000 -0.03446 -0.03439 -0.93439 D40 -2.88848 -0.00029 0.00000 -0.04534 -0.04505 -2.93353 D41 -2.98713 -0.00007 0.00000 -0.03788 -0.03811 -3.02524 D42 1.11299 -0.00023 0.00000 -0.02788 -0.02801 1.08497 D43 -0.87549 -0.00056 0.00000 -0.03876 -0.03867 -0.91417 Item Value Threshold Converged? Maximum Force 0.008571 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.097810 0.001800 NO RMS Displacement 0.030545 0.001200 NO Predicted change in Energy=-4.868339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784137 0.923208 1.223146 2 1 0 -1.261809 1.276406 2.092976 3 6 0 -3.177369 0.890154 1.257703 4 1 0 -3.670218 1.224877 2.151810 5 6 0 -3.254538 2.463118 -1.105798 6 1 0 -3.762991 2.078226 -1.969594 7 1 0 -3.802760 3.160037 -0.505918 8 6 0 -1.861966 2.491161 -1.105721 9 1 0 -1.341935 3.194810 -0.488385 10 1 0 -1.329413 2.151734 -1.974303 11 6 0 -1.096657 0.800644 0.042769 12 1 0 -0.034089 0.960015 0.029702 13 1 0 -1.468052 0.187078 -0.751733 14 6 0 -3.918745 0.723340 0.115090 15 1 0 -3.556576 0.117625 -0.689927 16 1 0 -4.985840 0.838570 0.146261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074327 0.000000 3 C 1.394052 2.125145 0.000000 4 H 2.123846 2.409679 1.074415 0.000000 5 C 3.155532 3.951127 2.840125 3.509706 0.000000 6 H 3.929825 4.837696 3.488541 4.209844 1.073690 7 H 3.473889 4.093745 2.941741 3.290278 1.070560 8 C 2.808586 3.473827 3.143133 3.935068 1.392855 9 H 2.878377 3.217160 3.424775 4.033877 2.138837 10 H 3.455392 4.160953 3.930953 4.833554 2.134799 11 C 1.371474 2.111154 2.411107 3.354287 2.956260 12 H 2.118568 2.421672 3.375363 4.218403 3.730948 13 H 2.131185 3.053120 2.730186 3.789080 2.915005 14 C 2.413356 3.358158 1.372236 2.112234 2.226783 15 H 2.729534 3.788572 2.129287 3.051949 2.401148 16 H 3.379016 4.224903 2.123330 2.429469 2.684066 6 7 8 9 10 6 H 0.000000 7 H 1.820507 0.000000 8 C 2.128542 2.138654 0.000000 9 H 3.049959 2.461133 1.070821 0.000000 10 H 2.434692 3.047995 1.073898 1.815521 0.000000 11 C 3.576472 3.631912 2.182332 2.464612 2.438893 12 H 4.376333 4.396575 2.640971 2.640679 2.667227 13 H 3.213467 3.788109 2.364164 3.021872 2.318140 14 C 2.491161 2.517259 2.974208 3.621090 3.620845 15 H 2.350343 3.057897 2.945888 3.796619 3.278334 16 H 2.740247 2.685931 3.749281 4.385508 4.426133 11 12 13 14 15 11 C 0.000000 12 H 1.074533 0.000000 13 H 1.070342 1.806744 0.000000 14 C 2.824073 3.892796 2.654215 0.000000 15 H 2.656042 3.692614 2.090592 1.070565 0.000000 16 H 3.890744 4.954611 3.688586 1.073751 1.806037 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 -1.273851 0.731811 -0.285263 2 1 0 -1.785745 1.261275 -1.067446 3 6 0 -1.316603 -0.661561 -0.293594 4 1 0 -1.855690 -1.147317 -1.085928 5 6 0 1.521937 -0.730274 -0.228170 6 1 0 2.010672 -1.246191 0.576676 7 1 0 1.431746 -1.268511 -1.149184 8 6 0 1.533440 0.662514 -0.235595 9 1 0 1.429345 1.192596 -1.160168 10 1 0 2.048790 1.188015 0.546403 11 6 0 -0.379211 1.413446 0.499550 12 1 0 -0.280580 2.477651 0.388372 13 1 0 -0.078793 1.032316 1.453553 14 6 0 -0.473644 -1.409031 0.489822 15 1 0 -0.162486 -1.056599 1.451634 16 1 0 -0.429666 -2.474664 0.365597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4332976 3.6246934 2.3530428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3346355426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.002886 0.001683 0.021666 Ang= -2.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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(RHF) = -231.602811608 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0020 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 -0.003131710 0.000404206 0.000319722 2 1 0.000144139 -0.000733641 0.000288631 3 6 0.001399628 0.001300231 -0.000662054 4 1 -0.000269923 -0.000783305 0.000252064 5 6 0.014714525 -0.004174450 0.001020886 6 1 -0.001330561 0.001509293 0.000286197 7 1 -0.000563533 -0.000857787 0.000168572 8 6 -0.012282495 -0.002106937 0.001667900 9 1 -0.000350030 0.001107657 -0.001293274 10 1 0.000033270 0.001370260 -0.000105220 11 6 0.000490311 0.001908208 -0.001126871 12 1 0.000014445 -0.000426930 -0.000578482 13 1 0.000248010 -0.001521815 0.000765723 14 6 0.001218353 0.003561415 -0.001034378 15 1 -0.000012827 -0.000266736 -0.000067940 16 1 -0.000321603 -0.000289669 0.000098523 ------------------------------------------------------------------- Cartesian Forces: Max 0.014714525 RMS 0.003037566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012398629 RMS 0.001494661 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08294 -0.00745 0.00817 0.01255 0.01506 Eigenvalues --- 0.01938 0.02190 0.03068 0.03373 0.03921 Eigenvalues --- 0.03963 0.04433 0.04673 0.05040 0.06089 Eigenvalues --- 0.06304 0.07117 0.07178 0.07926 0.08204 Eigenvalues --- 0.08918 0.10654 0.11021 0.13478 0.13760 Eigenvalues --- 0.14055 0.20923 0.24436 0.27881 0.36697 Eigenvalues --- 0.37106 0.37657 0.37993 0.39803 0.39821 Eigenvalues --- 0.40103 0.40216 0.40413 0.40520 0.46302 Eigenvalues --- 0.47394 0.73726 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 0.62555 0.56537 0.16962 -0.16881 0.15923 D12 D21 D17 A23 R8 1 -0.15176 -0.14883 0.13971 -0.12774 -0.12760 RFO step: Lambda0=3.198387151D-05 Lambda=-7.70550535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07593925 RMS(Int)= 0.00384117 Iteration 2 RMS(Cart)= 0.00411936 RMS(Int)= 0.00106857 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00106852 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 0.00006 0.00000 0.00051 0.00051 2.03070 R2 2.63438 -0.00243 0.00000 0.00144 0.00226 2.63664 R3 2.59171 0.00095 0.00000 -0.00440 -0.00371 2.58800 R4 2.03035 0.00009 0.00000 0.00114 0.00114 2.03149 R5 2.59315 -0.00116 0.00000 -0.00595 -0.00579 2.58736 R6 2.02898 -0.00014 0.00000 -0.00008 -0.00008 2.02890 R7 2.02307 -0.00018 0.00000 -0.00002 -0.00002 2.02304 R8 2.63211 -0.01240 0.00000 -0.14407 -0.14481 2.48731 R9 4.20801 -0.00322 0.00000 0.05352 0.05369 4.26170 R10 2.02356 -0.00019 0.00000 0.00127 0.00127 2.02483 R11 2.02937 -0.00033 0.00000 0.00099 0.00099 2.03036 R12 4.12401 0.00000 0.00000 0.00910 0.00832 4.13233 R13 2.03057 -0.00004 0.00000 0.00016 0.00016 2.03074 R14 2.02265 0.00022 0.00000 0.00129 0.00129 2.02394 R15 2.02308 0.00020 0.00000 0.00176 0.00176 2.02483 R16 2.02909 0.00029 0.00000 0.00142 0.00142 2.03052 A1 2.06420 -0.00003 0.00000 -0.00484 -0.00544 2.05876 A2 2.07431 0.00023 0.00000 0.00146 0.00159 2.07590 A3 2.11787 -0.00022 0.00000 -0.00716 -0.00780 2.11008 A4 2.06200 0.00038 0.00000 -0.00736 -0.00684 2.05516 A5 2.12022 -0.00055 0.00000 0.01297 0.01204 2.13225 A6 2.07484 0.00015 0.00000 -0.01030 -0.01025 2.06459 A7 2.02825 -0.00066 0.00000 -0.05086 -0.05334 1.97490 A8 2.07227 0.00028 0.00000 0.03601 0.03626 2.10854 A9 1.59056 -0.00067 0.00000 -0.02746 -0.02639 1.56417 A10 2.09306 0.00021 0.00000 0.03971 0.03985 2.13292 A11 1.61946 -0.00164 0.00000 -0.07459 -0.07262 1.54685 A12 1.89012 0.00246 0.00000 0.03419 0.02983 1.91995 A13 2.09301 -0.00009 0.00000 0.00224 0.00249 2.09550 A14 2.08219 -0.00023 0.00000 0.01666 0.01705 2.09924 A15 1.91245 -0.00014 0.00000 -0.00347 -0.00834 1.90411 A16 2.01878 -0.00020 0.00000 -0.02945 -0.02971 1.98907 A17 1.60613 0.00069 0.00000 0.03261 0.03453 1.64066 A18 1.57770 0.00063 0.00000 -0.01009 -0.00797 1.56974 A19 1.78025 -0.00093 0.00000 -0.03039 -0.03087 1.74938 A20 2.08622 0.00035 0.00000 0.00730 0.00749 2.09370 A21 2.11315 -0.00037 0.00000 -0.01678 -0.01664 2.09651 A22 1.79824 0.00067 0.00000 0.01046 0.01164 1.80988 A23 1.50247 0.00095 0.00000 0.03924 0.03827 1.54075 A24 2.00327 -0.00027 0.00000 0.00190 0.00148 2.00475 A25 1.77256 -0.00051 0.00000 -0.00644 -0.00918 1.76338 A26 2.10846 0.00037 0.00000 0.01213 0.01173 2.12020 A27 2.09405 -0.00037 0.00000 -0.00415 -0.00342 2.09063 A28 1.49960 -0.00024 0.00000 -0.01455 -0.01321 1.48639 A29 1.80134 0.00092 0.00000 0.00282 0.00363 1.80497 A30 2.00286 -0.00004 0.00000 0.00009 -0.00014 2.00273 D1 0.00587 -0.00011 0.00000 -0.01458 -0.01531 -0.00944 D2 2.90105 -0.00017 0.00000 -0.03788 -0.03933 2.86173 D3 -2.88618 -0.00008 0.00000 0.03338 0.03257 -2.85361 D4 0.00901 -0.00014 0.00000 0.01008 0.00855 0.01756 D5 -1.85667 -0.00052 0.00000 0.07073 0.06921 -1.78745 D6 0.10974 -0.00018 0.00000 0.06577 0.06535 0.17509 D7 2.80909 -0.00099 0.00000 0.04664 0.04636 2.85545 D8 1.03397 -0.00059 0.00000 0.02162 0.01988 1.05385 D9 3.00037 -0.00025 0.00000 0.01666 0.01602 3.01640 D10 -0.58346 -0.00105 0.00000 -0.00247 -0.00297 -0.58643 D11 -1.02339 0.00081 0.00000 0.04025 0.04028 -0.98311 D12 0.58484 0.00031 0.00000 0.02185 0.02153 0.60637 D13 -2.99185 0.00021 0.00000 0.04325 0.04382 -2.94803 D14 1.87004 0.00079 0.00000 0.01722 0.01663 1.88666 D15 -2.80491 0.00029 0.00000 -0.00118 -0.00213 -2.80704 D16 -0.09842 0.00018 0.00000 0.02022 0.02017 -0.07825 D17 2.70764 -0.00131 0.00000 0.10846 0.10937 2.81701 D18 0.02606 0.00000 0.00000 0.14166 0.14137 0.16743 D19 -1.75423 -0.00059 0.00000 0.14843 0.14865 -1.60558 D20 0.02460 -0.00074 0.00000 0.06177 0.06183 0.08643 D21 -2.65699 0.00058 0.00000 0.09498 0.09383 -2.56315 D22 1.84591 -0.00001 0.00000 0.10174 0.10111 1.94702 D23 -1.79828 -0.00046 0.00000 0.11258 0.11336 -1.68492 D24 1.80332 0.00085 0.00000 0.14579 0.14536 1.94868 D25 0.02303 0.00026 0.00000 0.15255 0.15264 0.17567 D26 2.97130 0.00092 0.00000 -0.10712 -0.10790 2.86339 D27 0.86592 0.00061 0.00000 -0.11642 -0.11715 0.74877 D28 -1.13225 0.00067 0.00000 -0.11331 -0.11412 -1.24637 D29 -1.28189 0.00015 0.00000 -0.16329 -0.16270 -1.44458 D30 2.89592 -0.00017 0.00000 -0.17259 -0.17194 2.72398 D31 0.89775 -0.00010 0.00000 -0.16948 -0.16892 0.72884 D32 0.86188 0.00035 0.00000 -0.14252 -0.14292 0.71897 D33 -1.24349 0.00003 0.00000 -0.15182 -0.15216 -1.39566 D34 3.04152 0.00010 0.00000 -0.14871 -0.14914 2.89239 D35 -0.90538 -0.00014 0.00000 -0.14080 -0.14024 -1.04563 D36 -3.07835 -0.00040 0.00000 -0.14028 -0.14011 3.06472 D37 1.20569 -0.00036 0.00000 -0.15131 -0.15144 1.05426 D38 1.23858 0.00003 0.00000 -0.12474 -0.12426 1.11432 D39 -0.93439 -0.00023 0.00000 -0.12422 -0.12413 -1.05852 D40 -2.93353 -0.00019 0.00000 -0.13525 -0.13545 -3.06898 D41 -3.02524 -0.00013 0.00000 -0.15384 -0.15355 3.10440 D42 1.08497 -0.00039 0.00000 -0.15332 -0.15342 0.93156 D43 -0.91417 -0.00035 0.00000 -0.16435 -0.16474 -1.07891 Item Value Threshold Converged? Maximum Force 0.012399 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.259382 0.001800 NO RMS Displacement 0.076241 0.001200 NO Predicted change in Energy=-3.556362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766349 0.906190 1.202310 2 1 0 -1.229965 1.291613 2.049956 3 6 0 -3.160337 0.894555 1.260426 4 1 0 -3.627133 1.264236 2.155466 5 6 0 -3.193270 2.431167 -1.143788 6 1 0 -3.652573 1.973554 -1.999565 7 1 0 -3.851877 3.087472 -0.613152 8 6 0 -1.883736 2.526700 -1.051906 9 1 0 -1.443078 3.226578 -0.370665 10 1 0 -1.262700 2.288993 -1.895821 11 6 0 -1.111206 0.776180 0.006717 12 1 0 -0.044910 0.902163 -0.037422 13 1 0 -1.524903 0.164615 -0.769127 14 6 0 -3.935218 0.734275 0.143061 15 1 0 -3.625698 0.104764 -0.666887 16 1 0 -4.994143 0.907947 0.198477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074599 0.000000 3 C 1.395248 2.123053 0.000000 4 H 2.121137 2.399645 1.075016 0.000000 5 C 3.140993 3.918310 2.853508 3.526335 0.000000 6 H 3.866408 4.767882 3.469017 4.215218 1.073650 7 H 3.521836 4.146286 2.966043 3.322642 1.070548 8 C 2.778727 3.402118 3.104914 3.862705 1.316226 9 H 2.821871 3.106270 3.323819 3.873271 2.072094 10 H 3.429902 4.070012 3.937941 4.801417 2.076745 11 C 1.369510 2.110593 2.405149 3.344430 2.897868 12 H 2.121392 2.431702 3.374960 4.215706 3.670705 13 H 2.120092 3.050302 2.706759 3.765871 2.839204 14 C 2.419826 3.356377 1.369173 2.103699 2.255196 15 H 2.755605 3.811743 2.134213 3.051239 2.413831 16 H 3.380287 4.212388 2.119141 2.413600 2.713857 6 7 8 9 10 6 H 0.000000 7 H 1.789603 0.000000 8 C 2.081542 2.092977 0.000000 9 H 3.017492 2.424967 1.071494 0.000000 10 H 2.412832 2.997774 1.074422 1.799362 0.000000 11 C 3.452162 3.638350 2.186734 2.501401 2.435407 12 H 4.244187 4.427194 2.655105 2.732917 2.619153 13 H 3.051757 3.739282 2.405862 3.088865 2.418920 14 C 2.491294 2.473124 2.974779 3.561776 3.703584 15 H 2.295458 2.991755 3.008064 3.820642 3.444546 16 H 2.786883 2.591109 3.722695 4.279023 4.496336 11 12 13 14 15 11 C 0.000000 12 H 1.074619 0.000000 13 H 1.071023 1.808244 0.000000 14 C 2.827612 3.898109 2.639359 0.000000 15 H 2.688348 3.722111 2.104133 1.071496 0.000000 16 H 3.889902 4.954855 3.677557 1.074503 1.807374 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 -1.235883 0.791015 -0.270158 2 1 0 -1.685457 1.351891 -1.068947 3 6 0 -1.337015 -0.599995 -0.309947 4 1 0 -1.868172 -1.039887 -1.134584 5 6 0 1.510169 -0.730640 -0.172182 6 1 0 1.927195 -1.214012 0.691048 7 1 0 1.435340 -1.377594 -1.021843 8 6 0 1.534775 0.580200 -0.288557 9 1 0 1.399535 1.036486 -1.248563 10 1 0 2.105848 1.174604 0.400603 11 6 0 -0.314769 1.406424 0.535062 12 1 0 -0.169915 2.469236 0.469835 13 1 0 -0.050427 0.972946 1.478094 14 6 0 -0.545421 -1.410729 0.458639 15 1 0 -0.239268 -1.122420 1.444160 16 1 0 -0.525813 -2.468902 0.273057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4799028 3.6415197 2.3796474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5896289602 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 -0.002552 0.001884 0.018478 Ang= -2.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724238. 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(RHF) = -231.598653942 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0010 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 0.005859592 0.002449269 -0.005841004 2 1 0.000571342 -0.002508427 0.000608903 3 6 -0.009630833 0.002344322 -0.003716073 4 1 -0.000058490 -0.000649526 0.000272293 5 6 -0.064037629 -0.001425463 -0.009379785 6 1 0.001037349 0.001012460 -0.002514218 7 1 0.001261083 -0.000775862 0.003956872 8 6 0.057224091 0.013216984 -0.002465574 9 1 0.001040401 -0.000071409 0.000449588 10 1 0.001399097 -0.004401087 0.001707472 11 6 0.002504269 -0.008488928 0.010372851 12 1 -0.000417152 0.001277333 -0.000645369 13 1 0.000544245 0.001978251 -0.001628639 14 6 0.001424784 -0.005351712 0.009016469 15 1 0.001124419 0.002156794 -0.000230719 16 1 0.000153434 -0.000762999 0.000036933 ------------------------------------------------------------------- Cartesian Forces: Max 0.064037629 RMS 0.013074748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059748058 RMS 0.006714907 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08303 -0.01191 0.00908 0.01258 0.01512 Eigenvalues --- 0.01937 0.02234 0.03120 0.03367 0.03837 Eigenvalues --- 0.03946 0.04439 0.04667 0.05073 0.06147 Eigenvalues --- 0.06439 0.07112 0.07252 0.07909 0.08181 Eigenvalues --- 0.08885 0.10616 0.10992 0.13341 0.13611 Eigenvalues --- 0.13804 0.21164 0.24407 0.32392 0.36697 Eigenvalues --- 0.37113 0.37657 0.38034 0.39803 0.39825 Eigenvalues --- 0.40098 0.40213 0.40414 0.40523 0.46228 Eigenvalues --- 0.47555 0.73685 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 -0.62551 -0.56656 -0.17073 0.17018 -0.15885 D12 D17 D21 A23 R8 1 0.15316 -0.14741 0.14498 0.12772 0.12370 RFO step: Lambda0=9.166371140D-05 Lambda=-1.84414340D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.07162563 RMS(Int)= 0.00489096 Iteration 2 RMS(Cart)= 0.00433058 RMS(Int)= 0.00098593 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00098560 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 -0.00013 0.00000 0.00008 0.00008 2.03078 R2 2.63664 0.00925 0.00000 0.00031 0.00096 2.63760 R3 2.58800 -0.00243 0.00000 -0.00257 -0.00239 2.58561 R4 2.03149 0.00003 0.00000 0.00048 0.00048 2.03197 R5 2.58736 -0.00364 0.00000 -0.00217 -0.00165 2.58571 R6 2.02890 0.00113 0.00000 -0.00038 -0.00038 2.02852 R7 2.02304 0.00071 0.00000 -0.00065 -0.00065 2.02240 R8 2.48731 0.05975 0.00000 0.23833 0.23759 2.72490 R9 4.26170 0.00440 0.00000 -0.09063 -0.09117 4.17053 R10 2.02483 0.00067 0.00000 -0.00113 -0.00113 2.02370 R11 2.03036 0.00044 0.00000 -0.00216 -0.00216 2.02821 R12 4.13233 0.00507 0.00000 0.08139 0.08157 4.21390 R13 2.03074 -0.00024 0.00000 -0.00362 -0.00362 2.02712 R14 2.02394 -0.00016 0.00000 -0.00080 -0.00080 2.02314 R15 2.02483 -0.00077 0.00000 0.00060 0.00060 2.02543 R16 2.03052 -0.00027 0.00000 0.00127 0.00127 2.03179 A1 2.05876 -0.00099 0.00000 0.00241 0.00306 2.06183 A2 2.07590 -0.00188 0.00000 0.00635 0.00644 2.08234 A3 2.11008 0.00366 0.00000 -0.00390 -0.00502 2.10505 A4 2.05516 -0.00074 0.00000 0.00623 0.00597 2.06113 A5 2.13225 0.00249 0.00000 0.00562 0.00476 2.13702 A6 2.06459 -0.00106 0.00000 -0.00240 -0.00204 2.06255 A7 1.97490 0.00116 0.00000 0.02135 0.02144 1.99635 A8 2.10854 0.00061 0.00000 -0.00577 -0.00508 2.10345 A9 1.56417 0.00403 0.00000 0.03425 0.03535 1.59952 A10 2.13292 -0.00120 0.00000 -0.00911 -0.00971 2.12321 A11 1.54685 0.00233 0.00000 -0.02272 -0.02091 1.52593 A12 1.91995 -0.00694 0.00000 -0.02186 -0.02594 1.89401 A13 2.09550 -0.00059 0.00000 -0.02457 -0.02361 2.07189 A14 2.09924 0.00269 0.00000 -0.00553 -0.00540 2.09384 A15 1.90411 -0.00404 0.00000 -0.05422 -0.05767 1.84644 A16 1.98907 -0.00050 0.00000 0.03205 0.03125 2.02032 A17 1.64066 0.00116 0.00000 0.05201 0.05215 1.69281 A18 1.56974 -0.00034 0.00000 0.00865 0.00995 1.57968 A19 1.74938 0.00161 0.00000 -0.01860 -0.02210 1.72728 A20 2.09370 0.00129 0.00000 0.02096 0.02169 2.11540 A21 2.09651 -0.00037 0.00000 -0.01095 -0.01142 2.08509 A22 1.80988 -0.00238 0.00000 0.00105 0.00230 1.81218 A23 1.54075 -0.00105 0.00000 -0.01378 -0.01253 1.52822 A24 2.00475 -0.00024 0.00000 0.00281 0.00249 2.00723 A25 1.76338 0.00413 0.00000 0.05211 0.05205 1.81544 A26 2.12020 -0.00088 0.00000 0.00662 0.00634 2.12654 A27 2.09063 0.00024 0.00000 -0.01032 -0.01029 2.08034 A28 1.48639 -0.00160 0.00000 -0.01575 -0.01702 1.46938 A29 1.80497 -0.00240 0.00000 -0.01324 -0.01222 1.79275 A30 2.00273 0.00044 0.00000 -0.00643 -0.00657 1.99616 D1 -0.00944 0.00035 0.00000 -0.00003 0.00077 -0.00867 D2 2.86173 0.00313 0.00000 0.03970 0.04063 2.90235 D3 -2.85361 -0.00232 0.00000 -0.01945 -0.01776 -2.87137 D4 0.01756 0.00046 0.00000 0.02028 0.02210 0.03966 D5 -1.78745 -0.00025 0.00000 -0.00974 -0.00886 -1.79631 D6 0.17509 -0.00150 0.00000 -0.01235 -0.01243 0.16266 D7 2.85545 0.00011 0.00000 0.01996 0.02097 2.87642 D8 1.05385 0.00261 0.00000 0.00919 0.00929 1.06315 D9 3.01640 0.00135 0.00000 0.00657 0.00572 3.02211 D10 -0.58643 0.00297 0.00000 0.03889 0.03912 -0.54731 D11 -0.98311 -0.00314 0.00000 -0.02488 -0.02311 -1.00622 D12 0.60637 -0.00268 0.00000 -0.01017 -0.00959 0.59678 D13 -2.94803 -0.00317 0.00000 -0.04040 -0.03984 -2.98787 D14 1.88666 -0.00030 0.00000 0.01634 0.01797 1.90463 D15 -2.80704 0.00016 0.00000 0.03105 0.03149 -2.77555 D16 -0.07825 -0.00033 0.00000 0.00083 0.00124 -0.07702 D17 2.81701 0.00133 0.00000 0.09518 0.09581 2.91282 D18 0.16743 -0.00222 0.00000 0.08195 0.08221 0.24965 D19 -1.60558 -0.00037 0.00000 0.10991 0.10980 -1.49578 D20 0.08643 -0.00061 0.00000 0.07129 0.07105 0.15748 D21 -2.56315 -0.00415 0.00000 0.05806 0.05746 -2.50570 D22 1.94702 -0.00231 0.00000 0.08603 0.08504 2.03206 D23 -1.68492 0.00197 0.00000 0.12066 0.12011 -1.56481 D24 1.94868 -0.00158 0.00000 0.10743 0.10652 2.05520 D25 0.17567 0.00027 0.00000 0.13539 0.13410 0.30977 D26 2.86339 -0.00126 0.00000 -0.11708 -0.11753 2.74587 D27 0.74877 -0.00016 0.00000 -0.12203 -0.12192 0.62685 D28 -1.24637 -0.00022 0.00000 -0.11170 -0.11155 -1.35792 D29 -1.44458 -0.00027 0.00000 -0.09631 -0.09716 -1.54174 D30 2.72398 0.00084 0.00000 -0.10126 -0.10156 2.62242 D31 0.72884 0.00078 0.00000 -0.09093 -0.09118 0.63766 D32 0.71897 -0.00208 0.00000 -0.12053 -0.12076 0.59820 D33 -1.39566 -0.00098 0.00000 -0.12548 -0.12516 -1.52081 D34 2.89239 -0.00104 0.00000 -0.11515 -0.11478 2.77761 D35 -1.04563 0.00279 0.00000 -0.11783 -0.11715 -1.16278 D36 3.06472 0.00161 0.00000 -0.13346 -0.13259 2.93213 D37 1.05426 0.00233 0.00000 -0.13293 -0.13215 0.92210 D38 1.11432 0.00140 0.00000 -0.13798 -0.13866 0.97567 D39 -1.05852 0.00022 0.00000 -0.15361 -0.15410 -1.21261 D40 -3.06898 0.00094 0.00000 -0.15309 -0.15366 3.06055 D41 3.10440 0.00090 0.00000 -0.10362 -0.10357 3.00083 D42 0.93156 -0.00027 0.00000 -0.11925 -0.11901 0.81255 D43 -1.07891 0.00044 0.00000 -0.11873 -0.11857 -1.19748 Item Value Threshold Converged? Maximum Force 0.059748 0.000450 NO RMS Force 0.006715 0.000300 NO Maximum Displacement 0.230808 0.001800 NO RMS Displacement 0.073908 0.001200 NO Predicted change in Energy=-1.281542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.743115 0.886658 1.201063 2 1 0 -1.186293 1.230008 2.053656 3 6 0 -3.136768 0.929939 1.264264 4 1 0 -3.591560 1.297425 2.166663 5 6 0 -3.257088 2.388813 -1.198027 6 1 0 -3.631980 1.864100 -2.056177 7 1 0 -3.974016 3.023888 -0.720495 8 6 0 -1.839131 2.578836 -1.017691 9 1 0 -1.503611 3.278201 -0.279363 10 1 0 -1.166703 2.406231 -1.836214 11 6 0 -1.104478 0.735964 0.000428 12 1 0 -0.036944 0.809946 -0.074341 13 1 0 -1.574812 0.172867 -0.779248 14 6 0 -3.926741 0.780726 0.157053 15 1 0 -3.650755 0.133446 -0.651429 16 1 0 -4.983098 0.963953 0.237937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074642 0.000000 3 C 1.395756 2.125449 0.000000 4 H 2.125526 2.408864 1.075270 0.000000 5 C 3.210018 4.025477 2.864553 3.553046 0.000000 6 H 3.890092 4.824332 3.484712 4.260884 1.073447 7 H 3.638276 4.322652 3.004143 3.385651 1.070207 8 C 2.792052 3.417412 3.100006 3.853976 1.441954 9 H 2.822853 3.120699 3.250280 3.777042 2.170170 10 H 3.444765 4.063861 3.958984 4.809616 2.185703 11 C 1.368243 2.113413 2.401064 3.345652 2.966806 12 H 2.131564 2.454756 3.378635 4.230253 3.758301 13 H 2.111743 3.048580 2.681195 3.743033 2.813511 14 C 2.422684 3.362887 1.368297 2.101869 2.206949 15 H 2.763719 3.820144 2.137396 3.049589 2.353810 16 H 3.380987 4.217031 2.112685 2.401575 2.659196 6 7 8 9 10 6 H 0.000000 7 H 1.801706 0.000000 8 C 2.191714 2.200938 0.000000 9 H 3.112347 2.522334 1.070894 0.000000 10 H 2.533749 3.083396 1.073281 1.815936 0.000000 11 C 3.448273 3.740131 2.229901 2.588544 2.483329 12 H 4.238302 4.562849 2.695693 2.878443 2.632238 13 H 2.953431 3.726654 2.432160 3.146117 2.504325 14 C 2.481727 2.409171 2.995219 3.507050 3.772690 15 H 2.229087 2.909282 3.065299 3.825982 3.569283 16 H 2.810470 2.485995 3.750863 4.210720 4.576804 11 12 13 14 15 11 C 0.000000 12 H 1.072704 0.000000 13 H 1.070601 1.807707 0.000000 14 C 2.826960 3.896784 2.603406 0.000000 15 H 2.696566 3.721601 2.080248 1.071813 0.000000 16 H 3.892567 4.958395 3.643747 1.075176 1.804397 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 -1.347943 0.629934 -0.252200 2 1 0 -1.902371 1.135138 -1.021767 3 6 0 -1.231226 -0.758816 -0.328920 4 1 0 -1.708298 -1.262443 -1.150485 5 6 0 1.619304 -0.585777 -0.104860 6 1 0 2.055745 -0.920824 0.816851 7 1 0 1.667998 -1.298653 -0.901591 8 6 0 1.435470 0.821647 -0.359016 9 1 0 1.200515 1.138214 -1.354704 10 1 0 1.933444 1.546972 0.255686 11 6 0 -0.523080 1.354374 0.564426 12 1 0 -0.529728 2.426970 0.550762 13 1 0 -0.162630 0.915566 1.472011 14 6 0 -0.334561 -1.462975 0.427643 15 1 0 -0.075627 -1.162290 1.423296 16 1 0 -0.186837 -2.508980 0.227508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3824993 3.6067837 2.3476191 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5386341373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997685 0.001350 -0.000486 -0.067986 Ang= 7.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724095. 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(RHF) = -231.595951799 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0025 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 -0.006811632 0.005188303 0.002684216 2 1 0.000406890 -0.002547068 0.000463200 3 6 0.004070360 -0.000344894 0.006061879 4 1 0.000732215 -0.000504773 0.000237118 5 6 0.044435566 0.000683169 0.013492032 6 1 0.004464462 0.004588688 -0.004428352 7 1 0.004124918 0.003444714 0.001328027 8 6 -0.050786148 -0.013514598 -0.007422663 9 1 -0.000356967 0.000600895 -0.000550648 10 1 -0.001180154 -0.002744770 0.000100090 11 6 -0.001595226 0.005750843 -0.006772835 12 1 0.000760946 0.000627802 0.001072080 13 1 0.002238731 -0.000134345 -0.001607543 14 6 -0.001549949 0.001498575 -0.006732467 15 1 0.000694718 -0.001580492 0.002509439 16 1 0.000351271 -0.001012051 -0.000433574 ------------------------------------------------------------------- Cartesian Forces: Max 0.050786148 RMS 0.010575569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052299146 RMS 0.005960803 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 --- -0.08320 -0.01009 0.00997 0.01384 0.01564 Eigenvalues --- 0.01943 0.02220 0.03108 0.03369 0.03924 Eigenvalues --- 0.04098 0.04434 0.04783 0.05096 0.06172 Eigenvalues --- 0.06409 0.07137 0.07207 0.07895 0.08261 Eigenvalues --- 0.08920 0.10577 0.11105 0.13385 0.13791 Eigenvalues --- 0.13867 0.21149 0.24406 0.36697 0.37071 Eigenvalues --- 0.37648 0.37814 0.39668 0.39808 0.40081 Eigenvalues --- 0.40172 0.40210 0.40499 0.40818 0.46161 Eigenvalues --- 0.48564 0.73899 Eigenvectors required to have negative eigenvalues: R12 R9 D15 D7 D10 1 -0.62213 -0.56915 0.17250 -0.16906 -0.15553 D12 D21 D17 A23 R8 1 0.15316 0.14897 -0.14221 0.12873 0.11912 RFO step: Lambda0=1.447449046D-05 Lambda=-1.10215140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.08049555 RMS(Int)= 0.00369627 Iteration 2 RMS(Cart)= 0.00423770 RMS(Int)= 0.00107323 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00107319 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00107319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 -0.00024 0.00000 -0.00025 -0.00025 2.03053 R2 2.63760 -0.00649 0.00000 0.00095 0.00070 2.63830 R3 2.58561 0.00414 0.00000 0.00237 0.00275 2.58835 R4 2.03197 -0.00028 0.00000 -0.00099 -0.00099 2.03098 R5 2.58571 0.00295 0.00000 0.00101 0.00038 2.58609 R6 2.02852 -0.00026 0.00000 0.00271 0.00271 2.03124 R7 2.02240 -0.00013 0.00000 0.00077 0.00077 2.02317 R8 2.72490 -0.05230 0.00000 -0.13255 -0.13214 2.59276 R9 4.17053 0.00145 0.00000 0.16490 0.16467 4.33520 R10 2.02370 -0.00010 0.00000 0.00033 0.00033 2.02403 R11 2.02821 -0.00037 0.00000 -0.00195 -0.00195 2.02625 R12 4.21390 -0.00720 0.00000 -0.10001 -0.09971 4.11419 R13 2.02712 0.00073 0.00000 0.00206 0.00206 2.02918 R14 2.02314 0.00026 0.00000 0.00110 0.00110 2.02425 R15 2.02543 -0.00076 0.00000 -0.00444 -0.00444 2.02100 R16 2.03179 -0.00055 0.00000 -0.00362 -0.00362 2.02817 A1 2.06183 0.00041 0.00000 0.00271 0.00136 2.06318 A2 2.08234 0.00066 0.00000 0.00412 0.00336 2.08570 A3 2.10505 -0.00117 0.00000 0.00158 0.00301 2.10806 A4 2.06113 0.00103 0.00000 -0.00129 -0.00189 2.05923 A5 2.13702 -0.00436 0.00000 -0.00149 -0.00068 2.13634 A6 2.06255 0.00294 0.00000 0.00589 0.00534 2.06789 A7 1.99635 0.00327 0.00000 0.05437 0.05167 2.04802 A8 2.10345 -0.00440 0.00000 -0.04860 -0.04850 2.05496 A9 1.59952 0.00215 0.00000 0.11694 0.11803 1.71755 A10 2.12321 -0.00078 0.00000 -0.02722 -0.02720 2.09601 A11 1.52593 -0.00004 0.00000 0.00556 0.00532 1.53125 A12 1.89401 0.00369 0.00000 -0.04714 -0.04952 1.84448 A13 2.07189 -0.00049 0.00000 -0.00150 -0.00049 2.07140 A14 2.09384 -0.00120 0.00000 0.02948 0.02944 2.12328 A15 1.84644 0.00609 0.00000 0.04411 0.04085 1.88728 A16 2.02032 0.00117 0.00000 -0.01356 -0.01487 2.00545 A17 1.69281 -0.00236 0.00000 -0.01134 -0.01039 1.68242 A18 1.57968 -0.00281 0.00000 -0.06857 -0.06721 1.51247 A19 1.72728 -0.00086 0.00000 -0.01445 -0.01420 1.71308 A20 2.11540 -0.00153 0.00000 0.00329 0.00245 2.11785 A21 2.08509 0.00212 0.00000 -0.00057 0.00012 2.08521 A22 1.81218 0.00250 0.00000 0.02146 0.02275 1.83493 A23 1.52822 -0.00178 0.00000 -0.00650 -0.00799 1.52023 A24 2.00723 -0.00044 0.00000 -0.00307 -0.00293 2.00430 A25 1.81544 -0.00245 0.00000 -0.00951 -0.01262 1.80282 A26 2.12654 0.00008 0.00000 -0.00831 -0.00788 2.11866 A27 2.08034 -0.00058 0.00000 0.00811 0.00788 2.08822 A28 1.46938 0.00103 0.00000 -0.02650 -0.02638 1.44299 A29 1.79275 0.00255 0.00000 0.02098 0.02300 1.81575 A30 1.99616 0.00016 0.00000 0.00590 0.00599 2.00215 D1 -0.00867 0.00054 0.00000 0.04566 0.04532 0.03665 D2 2.90235 -0.00102 0.00000 0.06209 0.06040 2.96276 D3 -2.87137 0.00084 0.00000 0.01124 0.01173 -2.85964 D4 0.03966 -0.00072 0.00000 0.02767 0.02682 0.06647 D5 -1.79631 -0.00300 0.00000 -0.03609 -0.03778 -1.83409 D6 0.16266 -0.00116 0.00000 -0.01847 -0.01873 0.14393 D7 2.87642 -0.00082 0.00000 -0.02016 -0.02043 2.85599 D8 1.06315 -0.00335 0.00000 -0.00150 -0.00408 1.05907 D9 3.02211 -0.00151 0.00000 0.01612 0.01497 3.03708 D10 -0.54731 -0.00117 0.00000 0.01442 0.01327 -0.53404 D11 -1.00622 0.00289 0.00000 0.03867 0.04053 -0.96568 D12 0.59678 0.00261 0.00000 -0.00156 -0.00092 0.59586 D13 -2.98787 0.00175 0.00000 0.01496 0.01663 -2.97124 D14 1.90463 0.00109 0.00000 0.05421 0.05477 1.95941 D15 -2.77555 0.00081 0.00000 0.01398 0.01332 -2.76223 D16 -0.07702 -0.00005 0.00000 0.03050 0.03087 -0.04615 D17 2.91282 -0.00405 0.00000 0.02529 0.02593 2.93875 D18 0.24965 -0.00317 0.00000 -0.00419 -0.00416 0.24549 D19 -1.49578 -0.00315 0.00000 0.03984 0.04026 -1.45552 D20 0.15748 0.00115 0.00000 0.07986 0.08009 0.23757 D21 -2.50570 0.00203 0.00000 0.05038 0.05000 -2.45569 D22 2.03206 0.00205 0.00000 0.09441 0.09442 2.12648 D23 -1.56481 -0.00094 0.00000 0.11649 0.11610 -1.44871 D24 2.05520 -0.00006 0.00000 0.08701 0.08601 2.14121 D25 0.30977 -0.00005 0.00000 0.13104 0.13043 0.44020 D26 2.74587 -0.00039 0.00000 -0.13477 -0.13492 2.61094 D27 0.62685 -0.00064 0.00000 -0.11979 -0.12101 0.50584 D28 -1.35792 -0.00098 0.00000 -0.12024 -0.12116 -1.47908 D29 -1.54174 0.00280 0.00000 -0.08453 -0.08303 -1.62478 D30 2.62242 0.00256 0.00000 -0.06954 -0.06912 2.55331 D31 0.63766 0.00222 0.00000 -0.06999 -0.06927 0.56839 D32 0.59820 0.00254 0.00000 -0.11910 -0.11691 0.48130 D33 -1.52081 0.00230 0.00000 -0.10411 -0.10299 -1.62380 D34 2.77761 0.00196 0.00000 -0.10457 -0.10314 2.67447 D35 -1.16278 -0.00147 0.00000 -0.12025 -0.12188 -1.28466 D36 2.93213 -0.00036 0.00000 -0.12577 -0.12694 2.80519 D37 0.92210 0.00037 0.00000 -0.12243 -0.12338 0.79872 D38 0.97567 -0.00099 0.00000 -0.11221 -0.11325 0.86242 D39 -1.21261 0.00011 0.00000 -0.11772 -0.11831 -1.33092 D40 3.06055 0.00084 0.00000 -0.11439 -0.11475 2.94580 D41 3.00083 -0.00037 0.00000 -0.13635 -0.13648 2.86435 D42 0.81255 0.00074 0.00000 -0.14186 -0.14153 0.67101 D43 -1.19748 0.00147 0.00000 -0.13852 -0.13797 -1.33545 Item Value Threshold Converged? Maximum Force 0.052299 0.000450 NO RMS Force 0.005961 0.000300 NO Maximum Displacement 0.317401 0.001800 NO RMS Displacement 0.080459 0.001200 NO Predicted change in Energy=-7.243953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730040 0.896091 1.179323 2 1 0 -1.142096 1.200051 2.025785 3 6 0 -3.120923 0.942901 1.290807 4 1 0 -3.541159 1.314028 2.207728 5 6 0 -3.221201 2.371051 -1.264532 6 1 0 -3.464019 1.860559 -2.178760 7 1 0 -3.962153 3.026898 -0.855784 8 6 0 -1.894348 2.566924 -0.975455 9 1 0 -1.634965 3.230825 -0.175990 10 1 0 -1.131204 2.432861 -1.716637 11 6 0 -1.129174 0.754297 -0.043349 12 1 0 -0.062418 0.812258 -0.151549 13 1 0 -1.630994 0.209549 -0.817213 14 6 0 -3.948967 0.775280 0.214220 15 1 0 -3.694684 0.113371 -0.586387 16 1 0 -4.998748 0.974060 0.315872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074508 0.000000 3 C 1.396128 2.126517 0.000000 4 H 2.124251 2.408651 1.074746 0.000000 5 C 3.220480 4.064493 2.929066 3.643661 0.000000 6 H 3.900462 4.848277 3.605233 4.421077 1.074884 7 H 3.696529 4.426458 3.107823 3.535006 1.070616 8 C 2.731620 3.382553 3.045961 3.796629 1.372031 9 H 2.701277 3.035585 3.097445 3.604137 2.107197 10 H 3.332694 3.940261 3.901753 4.739231 2.139230 11 C 1.369698 2.116643 2.404705 3.346389 2.912346 12 H 2.135231 2.461070 3.384067 4.233155 3.694114 13 H 2.113600 3.050041 2.683551 3.744179 2.720468 14 C 2.422737 3.367599 1.368500 2.104906 2.294088 15 H 2.755033 3.810514 2.131004 3.045033 2.404410 16 H 3.381728 4.224765 2.116057 2.412316 2.758430 6 7 8 9 10 6 H 0.000000 7 H 1.832689 0.000000 8 C 2.100181 2.121724 0.000000 9 H 3.038775 2.433005 1.071069 0.000000 10 H 2.446040 3.017983 1.072246 1.806686 0.000000 11 C 3.351909 3.721631 2.177138 2.531128 2.370121 12 H 4.096268 4.539660 2.667141 2.884955 2.493624 13 H 2.817734 3.656945 2.377312 3.088574 2.449871 14 C 2.671958 2.492963 2.974353 3.396554 3.796785 15 H 2.375190 2.938155 3.067981 3.758908 3.637159 16 H 3.060141 2.580978 3.720489 4.080436 4.606201 11 12 13 14 15 11 C 0.000000 12 H 1.073795 0.000000 13 H 1.071186 1.807428 0.000000 14 C 2.831610 3.903898 2.599406 0.000000 15 H 2.699540 3.724364 2.078786 1.069465 0.000000 16 H 3.892421 4.961050 3.634574 1.073260 1.804284 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 -1.295473 0.717202 -0.228675 2 1 0 -1.853997 1.277726 -0.955607 3 6 0 -1.291347 -0.675240 -0.329974 4 1 0 -1.819684 -1.122658 -1.152018 5 6 0 1.626344 -0.628633 -0.076334 6 1 0 2.107643 -0.847477 0.859526 7 1 0 1.693773 -1.367154 -0.848513 8 6 0 1.430583 0.690029 -0.400802 9 1 0 1.129337 0.934530 -1.399130 10 1 0 1.929430 1.479293 0.126386 11 6 0 -0.394934 1.364230 0.575349 12 1 0 -0.326693 2.435778 0.588130 13 1 0 -0.035803 0.879899 1.460723 14 6 0 -0.454105 -1.462127 0.413417 15 1 0 -0.176645 -1.193507 1.410721 16 1 0 -0.373770 -2.509199 0.191896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4568531 3.5986674 2.3669865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6078441306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 0.000851 -0.005970 0.029228 Ang= 3.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724064. 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(RHF) = -231.598221510 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0017 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 0.002298076 0.000080106 -0.001543080 2 1 0.000536451 -0.000352398 -0.000502520 3 6 -0.006490571 -0.000542349 -0.001013058 4 1 0.000274131 0.000429894 0.000013850 5 6 0.009040698 0.002782212 0.000287143 6 1 -0.004988427 0.001132446 0.000888881 7 1 -0.001838512 -0.003848207 0.001583723 8 6 -0.001559767 0.005099976 -0.003018313 9 1 0.001764595 0.001825678 -0.001260590 10 1 -0.000512198 -0.002485093 -0.001343019 11 6 -0.002868842 -0.004360064 0.003732691 12 1 0.000071797 0.001329763 0.001549832 13 1 0.002668362 0.000064186 -0.000902391 14 6 0.000931030 -0.001363754 0.003226231 15 1 0.001235228 0.000542331 -0.001484158 16 1 -0.000562052 -0.000334728 -0.000215220 ------------------------------------------------------------------- Cartesian Forces: Max 0.009040698 RMS 0.002557679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330543 RMS 0.001287519 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 --- -0.08231 0.00183 0.00989 0.01472 0.01584 Eigenvalues --- 0.01939 0.02213 0.03140 0.03368 0.03927 Eigenvalues --- 0.04301 0.04472 0.05090 0.05250 0.06182 Eigenvalues --- 0.06583 0.07126 0.07222 0.07892 0.08269 Eigenvalues --- 0.08917 0.10552 0.11092 0.13443 0.13865 Eigenvalues --- 0.13890 0.20802 0.24401 0.36697 0.37073 Eigenvalues --- 0.37648 0.37844 0.39713 0.39808 0.40094 Eigenvalues --- 0.40206 0.40222 0.40520 0.41157 0.46078 Eigenvalues --- 0.48977 0.73507 Eigenvectors required to have negative eigenvalues: R12 R9 D15 D7 D10 1 -0.60740 -0.58438 0.17197 -0.16711 -0.15689 D12 D17 D21 A23 R8 1 0.15535 -0.14557 0.14079 0.12947 0.12767 RFO step: Lambda0=2.502600094D-04 Lambda=-4.00440960D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07579438 RMS(Int)= 0.00319274 Iteration 2 RMS(Cart)= 0.00389214 RMS(Int)= 0.00103339 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00103339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03053 -0.00020 0.00000 -0.00014 -0.00014 2.03039 R2 2.63830 0.00302 0.00000 -0.00192 -0.00141 2.63689 R3 2.58835 -0.00135 0.00000 -0.00021 0.00052 2.58888 R4 2.03098 0.00005 0.00000 0.00014 0.00014 2.03111 R5 2.58609 -0.00311 0.00000 0.00183 0.00162 2.58771 R6 2.03124 -0.00017 0.00000 -0.00087 -0.00087 2.03037 R7 2.02317 -0.00048 0.00000 -0.00006 -0.00006 2.02311 R8 2.59276 -0.00108 0.00000 0.01759 0.01725 2.61002 R9 4.33520 0.00095 0.00000 -0.03349 -0.03356 4.30164 R10 2.02403 0.00062 0.00000 0.00050 0.00050 2.02452 R11 2.02625 0.00087 0.00000 0.00171 0.00171 2.02797 R12 4.11419 0.00433 0.00000 -0.00956 -0.00992 4.10427 R13 2.02918 -0.00001 0.00000 0.00060 0.00060 2.02977 R14 2.02425 -0.00063 0.00000 0.00003 0.00003 2.02427 R15 2.02100 0.00107 0.00000 0.00175 0.00175 2.02275 R16 2.02817 0.00047 0.00000 0.00054 0.00054 2.02871 A1 2.06318 0.00075 0.00000 0.00164 0.00115 2.06433 A2 2.08570 -0.00076 0.00000 -0.00388 -0.00400 2.08170 A3 2.10806 0.00008 0.00000 0.00342 0.00385 2.11191 A4 2.05923 0.00022 0.00000 -0.00047 -0.00041 2.05883 A5 2.13634 -0.00101 0.00000 -0.00126 -0.00168 2.13466 A6 2.06789 0.00073 0.00000 0.00018 0.00032 2.06821 A7 2.04802 -0.00205 0.00000 -0.02419 -0.02471 2.02331 A8 2.05496 0.00177 0.00000 0.01915 0.02018 2.07514 A9 1.71755 -0.00282 0.00000 -0.05537 -0.05447 1.66308 A10 2.09601 0.00114 0.00000 0.00834 0.00810 2.10411 A11 1.53125 -0.00264 0.00000 0.00570 0.00762 1.53888 A12 1.84448 0.00301 0.00000 0.03701 0.03273 1.87722 A13 2.07140 0.00027 0.00000 0.00556 0.00656 2.07796 A14 2.12328 0.00015 0.00000 -0.01284 -0.01335 2.10993 A15 1.88728 -0.00332 0.00000 0.01417 0.00965 1.89694 A16 2.00545 -0.00013 0.00000 0.00014 -0.00004 2.00541 A17 1.68242 0.00123 0.00000 -0.01997 -0.01877 1.66364 A18 1.51247 0.00163 0.00000 0.02115 0.02385 1.53632 A19 1.71308 0.00126 0.00000 0.03466 0.03260 1.74568 A20 2.11785 -0.00030 0.00000 -0.01135 -0.01131 2.10654 A21 2.08521 0.00042 0.00000 0.00762 0.00779 2.09300 A22 1.83493 -0.00111 0.00000 -0.02108 -0.01914 1.81579 A23 1.52023 0.00017 0.00000 0.00364 0.00308 1.52330 A24 2.00430 -0.00024 0.00000 -0.00319 -0.00329 2.00101 A25 1.80282 0.00030 0.00000 -0.01062 -0.01280 1.79001 A26 2.11866 0.00065 0.00000 -0.00391 -0.00394 2.11472 A27 2.08822 -0.00050 0.00000 0.00150 0.00182 2.09004 A28 1.44299 -0.00128 0.00000 0.01778 0.01794 1.46093 A29 1.81575 0.00030 0.00000 -0.00786 -0.00642 1.80933 A30 2.00215 0.00016 0.00000 0.00325 0.00322 2.00537 D1 0.03665 0.00019 0.00000 -0.00896 -0.00919 0.02745 D2 2.96276 -0.00003 0.00000 -0.01733 -0.01842 2.94434 D3 -2.85964 -0.00004 0.00000 -0.01387 -0.01329 -2.87292 D4 0.06647 -0.00026 0.00000 -0.02225 -0.02251 0.04396 D5 -1.83409 0.00043 0.00000 -0.00338 -0.00452 -1.83860 D6 0.14393 -0.00017 0.00000 -0.00921 -0.00965 0.13428 D7 2.85599 -0.00055 0.00000 -0.02848 -0.02828 2.82771 D8 1.05907 0.00086 0.00000 0.00238 0.00034 1.05941 D9 3.03708 0.00027 0.00000 -0.00345 -0.00479 3.03230 D10 -0.53404 -0.00012 0.00000 -0.02272 -0.02342 -0.55746 D11 -0.96568 0.00056 0.00000 -0.01457 -0.01306 -0.97874 D12 0.59586 -0.00064 0.00000 -0.00070 -0.00034 0.59553 D13 -2.97124 0.00023 0.00000 0.00240 0.00346 -2.96778 D14 1.95941 0.00028 0.00000 -0.02307 -0.02242 1.93699 D15 -2.76223 -0.00092 0.00000 -0.00919 -0.00970 -2.77193 D16 -0.04615 -0.00006 0.00000 -0.00609 -0.00590 -0.05206 D17 2.93875 0.00021 0.00000 -0.09981 -0.09891 2.83984 D18 0.24549 -0.00049 0.00000 -0.08179 -0.08203 0.16345 D19 -1.45552 -0.00038 0.00000 -0.11226 -0.11244 -1.56797 D20 0.23757 -0.00139 0.00000 -0.10194 -0.10183 0.13575 D21 -2.45569 -0.00209 0.00000 -0.08393 -0.08494 -2.54064 D22 2.12648 -0.00198 0.00000 -0.11439 -0.11535 2.01113 D23 -1.44871 -0.00045 0.00000 -0.13454 -0.13480 -1.58351 D24 2.14121 -0.00116 0.00000 -0.11653 -0.11792 2.02329 D25 0.44020 -0.00105 0.00000 -0.14699 -0.14833 0.29187 D26 2.61094 0.00227 0.00000 0.14152 0.14101 2.75195 D27 0.50584 0.00187 0.00000 0.14190 0.14149 0.64733 D28 -1.47908 0.00199 0.00000 0.13446 0.13415 -1.34493 D29 -1.62478 -0.00028 0.00000 0.11613 0.11589 -1.50889 D30 2.55331 -0.00069 0.00000 0.11651 0.11638 2.66968 D31 0.56839 -0.00056 0.00000 0.10907 0.10903 0.67742 D32 0.48130 0.00047 0.00000 0.13103 0.13145 0.61274 D33 -1.62380 0.00007 0.00000 0.13142 0.13193 -1.49187 D34 2.67447 0.00019 0.00000 0.12398 0.12459 2.79905 D35 -1.28466 0.00129 0.00000 0.13908 0.13850 -1.14616 D36 2.80519 0.00149 0.00000 0.14426 0.14414 2.94932 D37 0.79872 0.00176 0.00000 0.14805 0.14800 0.94673 D38 0.86242 0.00101 0.00000 0.14089 0.14033 1.00275 D39 -1.33092 0.00120 0.00000 0.14608 0.14596 -1.18496 D40 2.94580 0.00148 0.00000 0.14987 0.14983 3.09563 D41 2.86435 0.00102 0.00000 0.14333 0.14255 3.00690 D42 0.67101 0.00121 0.00000 0.14852 0.14818 0.81920 D43 -1.33545 0.00149 0.00000 0.15231 0.15205 -1.18340 Item Value Threshold Converged? Maximum Force 0.004331 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.250939 0.001800 NO RMS Displacement 0.075524 0.001200 NO Predicted change in Energy=-2.803352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751479 0.909121 1.196435 2 1 0 -1.187126 1.228705 2.053045 3 6 0 -3.144279 0.921157 1.280400 4 1 0 -3.591189 1.274912 2.191643 5 6 0 -3.230006 2.403604 -1.211093 6 1 0 -3.587484 1.936247 -2.110077 7 1 0 -3.915648 3.065268 -0.722993 8 6 0 -1.868236 2.543137 -1.027461 9 1 0 -1.510484 3.238298 -0.294990 10 1 0 -1.180414 2.331645 -1.823595 11 6 0 -1.118459 0.776166 -0.011222 12 1 0 -0.050680 0.867414 -0.083572 13 1 0 -1.571302 0.198013 -0.791055 14 6 0 -3.945141 0.751985 0.182614 15 1 0 -3.653738 0.108758 -0.621803 16 1 0 -5.001432 0.926572 0.261802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074434 0.000000 3 C 1.395380 2.126502 0.000000 4 H 2.123387 2.408498 1.074818 0.000000 5 C 3.196202 4.025958 2.900437 3.603194 0.000000 6 H 3.919047 4.857358 3.566816 4.352261 1.074424 7 H 3.607881 4.303973 3.034107 3.435950 1.070582 8 C 2.762129 3.417771 3.096018 3.865177 1.381161 9 H 2.776237 3.107457 3.243498 3.790457 2.119602 10 H 3.386779 4.030492 3.934594 4.801110 2.140365 11 C 1.369974 2.114404 2.406918 3.348993 2.923503 12 H 2.129056 2.446870 3.381370 4.228222 3.706656 13 H 2.118551 3.049397 2.699652 3.759806 2.791479 14 C 2.421710 3.366366 1.369355 2.105928 2.276331 15 H 2.750484 3.807002 2.130239 3.046195 2.406892 16 H 3.381721 4.224780 2.118157 2.415453 2.736602 6 7 8 9 10 6 H 0.000000 7 H 1.818346 0.000000 8 C 2.120421 2.134764 0.000000 9 H 3.050215 2.449069 1.071331 0.000000 10 H 2.456094 3.038261 1.073153 1.807650 0.000000 11 C 3.441957 3.683866 2.171887 2.509243 2.389152 12 H 4.214038 4.491926 2.646221 2.792278 2.539282 13 H 2.970903 3.704287 2.375639 3.081089 2.402357 14 C 2.605154 2.484406 2.997672 3.512465 3.763498 15 H 2.357768 2.969813 3.046109 3.807147 3.535939 16 H 2.940154 2.592830 3.753984 4.223838 4.574198 11 12 13 14 15 11 C 0.000000 12 H 1.074110 0.000000 13 H 1.071199 1.805803 0.000000 14 C 2.833423 3.905254 2.624886 0.000000 15 H 2.691818 3.721194 2.091208 1.070394 0.000000 16 H 3.895464 4.963137 3.661296 1.073546 1.807167 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 -1.261971 0.763975 -0.249790 2 1 0 -1.786492 1.334877 -0.993669 3 6 0 -1.324712 -0.628263 -0.319241 4 1 0 -1.875159 -1.068072 -1.130912 5 6 0 1.568168 -0.716413 -0.129493 6 1 0 2.043917 -1.081686 0.761924 7 1 0 1.540787 -1.394969 -0.957115 8 6 0 1.496315 0.647206 -0.336826 9 1 0 1.286857 1.013481 -1.321569 10 1 0 2.032607 1.329488 0.294474 11 6 0 -0.342123 1.389906 0.549534 12 1 0 -0.230511 2.457909 0.524519 13 1 0 -0.027361 0.929112 1.463897 14 6 0 -0.516307 -1.435852 0.435354 15 1 0 -0.217963 -1.153003 1.423650 16 1 0 -0.482902 -2.490494 0.237572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4387623 3.6039554 2.3509045 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3063223028 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.001813 0.002328 0.023722 Ang= -2.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724095. 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(RHF) = -231.601103396 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0019 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 0.000168942 -0.000228210 -0.000375027 2 1 0.000233522 -0.000185678 -0.000252900 3 6 -0.003578768 0.000594491 -0.000322703 4 1 0.000195566 0.000230222 0.000056401 5 6 0.009556771 0.000872229 0.001512464 6 1 -0.001630878 0.000399901 0.000707413 7 1 0.000230255 -0.001196076 0.001121621 8 6 -0.007502544 0.001918234 -0.002182385 9 1 0.000777613 0.000666159 -0.000896440 10 1 -0.001180601 -0.001166334 -0.001017104 11 6 -0.001088427 -0.002910781 0.001525888 12 1 0.000010484 0.000959101 0.000887255 13 1 0.001517109 0.000110188 -0.000529039 14 6 0.002083013 0.000010719 0.000659867 15 1 0.000595291 0.000615414 -0.000712015 16 1 -0.000387348 -0.000689579 -0.000183297 ------------------------------------------------------------------- Cartesian Forces: Max 0.009556771 RMS 0.002079199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007821164 RMS 0.001068427 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08358 0.00204 0.01117 0.01501 0.01812 Eigenvalues --- 0.02032 0.02383 0.03138 0.03371 0.03908 Eigenvalues --- 0.04380 0.04493 0.05084 0.05683 0.06212 Eigenvalues --- 0.06959 0.07135 0.07256 0.07913 0.08416 Eigenvalues --- 0.09032 0.10606 0.11078 0.13484 0.13831 Eigenvalues --- 0.14092 0.21168 0.24427 0.36697 0.37061 Eigenvalues --- 0.37626 0.37823 0.39635 0.39809 0.40064 Eigenvalues --- 0.40127 0.40213 0.40525 0.40927 0.46212 Eigenvalues --- 0.49071 0.74053 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D12 D7 1 -0.60795 -0.58859 0.17089 0.15603 -0.15509 D10 D21 R8 D17 A23 1 -0.15386 0.15106 0.13548 -0.12964 0.12706 RFO step: Lambda0=7.564011307D-05 Lambda=-2.43226615D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07387495 RMS(Int)= 0.00289930 Iteration 2 RMS(Cart)= 0.00353131 RMS(Int)= 0.00094525 Iteration 3 RMS(Cart)= 0.00000273 RMS(Int)= 0.00094525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 -0.00013 0.00000 -0.00011 -0.00011 2.03027 R2 2.63689 0.00049 0.00000 -0.00100 -0.00061 2.63628 R3 2.58888 -0.00024 0.00000 0.00073 0.00129 2.59016 R4 2.03111 0.00004 0.00000 -0.00038 -0.00038 2.03073 R5 2.58771 -0.00211 0.00000 -0.00251 -0.00267 2.58504 R6 2.03037 -0.00022 0.00000 -0.00139 -0.00139 2.02898 R7 2.02311 -0.00038 0.00000 -0.00034 -0.00034 2.02277 R8 2.61002 -0.00782 0.00000 -0.01366 -0.01399 2.59603 R9 4.30164 -0.00067 0.00000 -0.10434 -0.10441 4.19723 R10 2.02452 0.00008 0.00000 -0.00136 -0.00136 2.02316 R11 2.02797 0.00023 0.00000 0.00067 0.00067 2.02864 R12 4.10427 0.00249 0.00000 0.04671 0.04649 4.15076 R13 2.02977 0.00003 0.00000 0.00021 0.00021 2.02998 R14 2.02427 -0.00032 0.00000 -0.00091 -0.00091 2.02337 R15 2.02275 0.00033 0.00000 -0.00025 -0.00025 2.02250 R16 2.02871 0.00026 0.00000 0.00168 0.00168 2.03039 A1 2.06433 0.00041 0.00000 0.00203 0.00159 2.06592 A2 2.08170 -0.00016 0.00000 -0.00185 -0.00204 2.07966 A3 2.11191 -0.00026 0.00000 0.00263 0.00303 2.11494 A4 2.05883 0.00041 0.00000 0.00484 0.00481 2.06364 A5 2.13466 -0.00120 0.00000 -0.01017 -0.01040 2.12426 A6 2.06821 0.00074 0.00000 0.00574 0.00585 2.07407 A7 2.02331 -0.00035 0.00000 0.00158 0.00179 2.02510 A8 2.07514 0.00030 0.00000 0.00252 0.00303 2.07817 A9 1.66308 -0.00154 0.00000 -0.04362 -0.04239 1.62069 A10 2.10411 0.00024 0.00000 -0.01245 -0.01301 2.09110 A11 1.53888 -0.00130 0.00000 0.03610 0.03824 1.57711 A12 1.87722 0.00219 0.00000 0.02639 0.02253 1.89975 A13 2.07796 0.00027 0.00000 0.01239 0.01323 2.09119 A14 2.10993 -0.00049 0.00000 -0.01473 -0.01516 2.09477 A15 1.89694 -0.00132 0.00000 0.00978 0.00568 1.90262 A16 2.00541 0.00022 0.00000 0.00144 0.00149 2.00690 A17 1.66364 0.00055 0.00000 -0.03593 -0.03462 1.62902 A18 1.53632 0.00089 0.00000 0.02705 0.02937 1.56569 A19 1.74568 0.00029 0.00000 0.01071 0.00880 1.75448 A20 2.10654 -0.00022 0.00000 -0.01039 -0.01049 2.09604 A21 2.09300 0.00038 0.00000 0.00917 0.00962 2.10262 A22 1.81579 -0.00026 0.00000 -0.00663 -0.00497 1.81082 A23 1.52330 -0.00009 0.00000 -0.00329 -0.00357 1.51974 A24 2.00101 -0.00011 0.00000 0.00142 0.00134 2.00235 A25 1.79001 0.00013 0.00000 -0.00219 -0.00395 1.78607 A26 2.11472 0.00076 0.00000 -0.00157 -0.00157 2.11314 A27 2.09004 -0.00060 0.00000 0.00072 0.00097 2.09100 A28 1.46093 -0.00081 0.00000 0.01164 0.01158 1.47251 A29 1.80933 0.00043 0.00000 0.00207 0.00345 1.81278 A30 2.00537 -0.00002 0.00000 -0.00376 -0.00385 2.00152 D1 0.02745 -0.00012 0.00000 -0.00638 -0.00647 0.02098 D2 2.94434 -0.00027 0.00000 -0.00343 -0.00430 2.94003 D3 -2.87292 -0.00008 0.00000 -0.01934 -0.01863 -2.89155 D4 0.04396 -0.00023 0.00000 -0.01639 -0.01646 0.02750 D5 -1.83860 -0.00008 0.00000 -0.03499 -0.03595 -1.87455 D6 0.13428 -0.00029 0.00000 -0.04016 -0.04051 0.09377 D7 2.82771 -0.00022 0.00000 -0.03926 -0.03897 2.78874 D8 1.05941 -0.00005 0.00000 -0.02137 -0.02320 1.03622 D9 3.03230 -0.00026 0.00000 -0.02654 -0.02776 3.00454 D10 -0.55746 -0.00019 0.00000 -0.02564 -0.02622 -0.58368 D11 -0.97874 0.00031 0.00000 -0.03761 -0.03604 -1.01478 D12 0.59553 -0.00041 0.00000 -0.02543 -0.02501 0.57051 D13 -2.96778 -0.00003 0.00000 -0.03899 -0.03798 -3.00577 D14 1.93699 0.00012 0.00000 -0.03478 -0.03400 1.90299 D15 -2.77193 -0.00060 0.00000 -0.02259 -0.02297 -2.79491 D16 -0.05206 -0.00022 0.00000 -0.03615 -0.03595 -0.08800 D17 2.83984 -0.00007 0.00000 -0.07576 -0.07479 2.76505 D18 0.16345 -0.00012 0.00000 -0.07407 -0.07418 0.08927 D19 -1.56797 -0.00015 0.00000 -0.10775 -0.10764 -1.67561 D20 0.13575 -0.00047 0.00000 -0.05476 -0.05485 0.08090 D21 -2.54064 -0.00052 0.00000 -0.05308 -0.05424 -2.59488 D22 2.01113 -0.00054 0.00000 -0.08676 -0.08770 1.92343 D23 -1.58351 -0.00038 0.00000 -0.11113 -0.11109 -1.69460 D24 2.02329 -0.00043 0.00000 -0.10944 -0.11048 1.91281 D25 0.29187 -0.00045 0.00000 -0.14312 -0.14394 0.14793 D26 2.75195 0.00123 0.00000 0.13048 0.13050 2.88245 D27 0.64733 0.00061 0.00000 0.12984 0.12990 0.77723 D28 -1.34493 0.00081 0.00000 0.13121 0.13131 -1.21362 D29 -1.50889 0.00075 0.00000 0.13482 0.13422 -1.37467 D30 2.66968 0.00013 0.00000 0.13418 0.13361 2.80330 D31 0.67742 0.00033 0.00000 0.13555 0.13503 0.81245 D32 0.61274 0.00089 0.00000 0.13845 0.13901 0.75176 D33 -1.49187 0.00027 0.00000 0.13781 0.13841 -1.35346 D34 2.79905 0.00047 0.00000 0.13918 0.13982 2.93888 D35 -1.14616 0.00031 0.00000 0.13207 0.13149 -1.01467 D36 2.94932 0.00054 0.00000 0.14152 0.14126 3.09058 D37 0.94673 0.00069 0.00000 0.14131 0.14106 1.08779 D38 1.00275 0.00043 0.00000 0.13233 0.13202 1.13477 D39 -1.18496 0.00065 0.00000 0.14178 0.14179 -1.04317 D40 3.09563 0.00081 0.00000 0.14157 0.14159 -3.04597 D41 3.00690 0.00073 0.00000 0.13593 0.13524 -3.14104 D42 0.81920 0.00095 0.00000 0.14539 0.14500 0.96420 D43 -1.18340 0.00111 0.00000 0.14518 0.14481 -1.03859 Item Value Threshold Converged? Maximum Force 0.007821 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.244059 0.001800 NO RMS Displacement 0.073742 0.001200 NO Predicted change in Energy=-1.730519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.768429 0.919385 1.213407 2 1 0 -1.225844 1.241803 2.082849 3 6 0 -3.162554 0.919275 1.264380 4 1 0 -3.638413 1.260683 2.165382 5 6 0 -3.245072 2.425984 -1.149228 6 1 0 -3.693110 2.002200 -2.028134 7 1 0 -3.854506 3.108554 -0.593843 8 6 0 -1.876322 2.517043 -1.075461 9 1 0 -1.424903 3.220557 -0.406511 10 1 0 -1.273529 2.243888 -1.920711 11 6 0 -1.101866 0.780294 0.023852 12 1 0 -0.035995 0.908339 -0.014508 13 1 0 -1.508424 0.172862 -0.758566 14 6 0 -3.923167 0.749418 0.140153 15 1 0 -3.586418 0.131939 -0.666556 16 1 0 -4.988545 0.878779 0.191572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074375 0.000000 3 C 1.395057 2.127149 0.000000 4 H 2.125930 2.414055 1.074619 0.000000 5 C 3.167390 3.990726 2.846486 3.535433 0.000000 6 H 3.922304 4.854460 3.506403 4.258921 1.073688 7 H 3.522830 4.190383 2.953766 3.327859 1.070404 8 C 2.793397 3.467604 3.111608 3.896981 1.373757 9 H 2.835055 3.186222 3.332747 3.918592 2.120375 10 H 3.438303 4.127341 3.932915 4.822398 2.124930 11 C 1.370655 2.113725 2.409286 3.354250 2.945801 12 H 2.123494 2.434306 3.378024 4.225338 3.726797 13 H 2.124518 3.048955 2.717644 3.777523 2.871432 14 C 2.413226 3.360367 1.367944 2.108087 2.221078 15 H 2.731193 3.789900 2.127927 3.049039 2.368994 16 H 3.378601 4.226895 2.118206 2.421700 2.689106 6 7 8 9 10 6 H 0.000000 7 H 1.818587 0.000000 8 C 2.115033 2.120154 0.000000 9 H 3.042830 2.439386 1.070610 0.000000 10 H 2.433994 3.028146 1.073509 1.808203 0.000000 11 C 3.523952 3.657782 2.196489 2.498889 2.439856 12 H 4.315751 4.444953 2.664649 2.725635 2.636056 13 H 3.119476 3.761585 2.393941 3.069098 2.386400 14 C 2.514727 2.471636 2.965094 3.556218 3.674395 15 H 2.315848 2.989548 2.963166 3.778800 3.373825 16 H 2.804875 2.621988 3.738344 4.305946 4.486269 11 12 13 14 15 11 C 0.000000 12 H 1.074220 0.000000 13 H 1.070719 1.806266 0.000000 14 C 2.823866 3.893493 2.640283 0.000000 15 H 2.658952 3.692353 2.080433 1.070262 0.000000 16 H 3.891542 4.956924 3.675912 1.074434 1.805579 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 -1.299946 0.693931 -0.271870 2 1 0 -1.854762 1.217484 -1.028410 3 6 0 -1.283216 -0.700561 -0.307854 4 1 0 -1.810318 -1.195004 -1.103149 5 6 0 1.560017 -0.663984 -0.176789 6 1 0 2.061107 -1.095624 0.669024 7 1 0 1.516347 -1.271311 -1.057136 8 6 0 1.493394 0.703752 -0.286649 9 1 0 1.323554 1.153305 -1.243342 10 1 0 2.008041 1.325164 0.421452 11 6 0 -0.428783 1.393759 0.521862 12 1 0 -0.369460 2.463491 0.443728 13 1 0 -0.113001 0.995333 1.464188 14 6 0 -0.423131 -1.429564 0.466795 15 1 0 -0.124378 -1.084864 1.434983 16 1 0 -0.347137 -2.491978 0.325693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510485 3.6306693 2.3614739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7283794852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 0.003593 0.000890 -0.022142 Ang= 2.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724194. 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(RHF) = -231.602663422 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0018 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 -0.000940223 -0.000077776 -0.000073619 2 1 0.000076722 0.000692912 -0.000351510 3 6 0.000651543 -0.000866976 0.001743759 4 1 0.000107795 -0.000284554 0.000096181 5 6 0.000301325 0.000951987 0.000795799 6 1 -0.001580111 0.001059763 0.000226451 7 1 -0.001105233 -0.000864435 0.000040991 8 6 0.002755037 -0.000235581 -0.001240614 9 1 0.000191200 0.000694559 -0.000369718 10 1 -0.000004972 -0.000902823 -0.000030743 11 6 -0.000250866 -0.000206764 0.001239382 12 1 0.000068830 0.000075138 0.000146508 13 1 0.000367688 0.000516509 -0.000783452 14 6 -0.000917180 0.000160281 -0.001411149 15 1 0.000097742 -0.000938180 0.000437416 16 1 0.000180704 0.000225940 -0.000465682 ------------------------------------------------------------------- Cartesian Forces: Max 0.002755037 RMS 0.000799499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479818 RMS 0.000469555 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 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08216 0.00190 0.01205 0.01354 0.01532 Eigenvalues --- 0.02011 0.02237 0.03063 0.03372 0.03863 Eigenvalues --- 0.04405 0.04492 0.05135 0.05547 0.06215 Eigenvalues --- 0.06767 0.07128 0.07166 0.07923 0.08423 Eigenvalues --- 0.09031 0.10621 0.11070 0.13527 0.13839 Eigenvalues --- 0.14219 0.21412 0.24473 0.36697 0.37082 Eigenvalues --- 0.37655 0.37883 0.39773 0.39811 0.40110 Eigenvalues --- 0.40215 0.40335 0.40525 0.42473 0.46291 Eigenvalues --- 0.50031 0.74592 Eigenvectors required to have negative eigenvalues: R12 R9 D15 D12 D10 1 0.60318 0.59440 -0.17076 -0.16351 0.15556 D7 D21 D17 A23 R8 1 0.14890 -0.14823 0.13297 -0.12681 -0.12544 RFO step: Lambda0=2.162060774D-08 Lambda=-1.16971254D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06110155 RMS(Int)= 0.00206806 Iteration 2 RMS(Cart)= 0.00258136 RMS(Int)= 0.00066943 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00066943 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03027 -0.00004 0.00000 0.00017 0.00017 2.03044 R2 2.63628 -0.00030 0.00000 -0.00160 -0.00134 2.63493 R3 2.59016 0.00020 0.00000 -0.00017 0.00003 2.59019 R4 2.03073 -0.00006 0.00000 -0.00021 -0.00021 2.03053 R5 2.58504 0.00142 0.00000 0.00625 0.00632 2.59136 R6 2.02898 0.00006 0.00000 0.00017 0.00017 2.02914 R7 2.02277 0.00010 0.00000 0.00079 0.00079 2.02356 R8 2.59603 0.00248 0.00000 0.01614 0.01589 2.61191 R9 4.19723 0.00063 0.00000 -0.00627 -0.00630 4.19093 R10 2.02316 0.00031 0.00000 0.00081 0.00081 2.02397 R11 2.02864 0.00025 0.00000 0.00085 0.00085 2.02949 R12 4.15076 0.00012 0.00000 0.00612 0.00599 4.15675 R13 2.02998 0.00007 0.00000 -0.00003 -0.00003 2.02995 R14 2.02337 0.00014 0.00000 0.00006 0.00006 2.02343 R15 2.02250 0.00024 0.00000 0.00168 0.00168 2.02418 R16 2.03039 -0.00017 0.00000 -0.00024 -0.00024 2.03015 A1 2.06592 0.00003 0.00000 -0.00338 -0.00372 2.06220 A2 2.07966 -0.00050 0.00000 -0.00759 -0.00771 2.07195 A3 2.11494 0.00045 0.00000 0.00537 0.00536 2.12031 A4 2.06364 -0.00003 0.00000 -0.00079 -0.00096 2.06268 A5 2.12426 -0.00032 0.00000 -0.00369 -0.00379 2.12047 A6 2.07407 0.00030 0.00000 0.00041 0.00035 2.07442 A7 2.02510 -0.00097 0.00000 -0.02478 -0.02489 2.00021 A8 2.07817 0.00050 0.00000 0.01665 0.01679 2.09497 A9 1.62069 -0.00039 0.00000 -0.04467 -0.04342 1.57727 A10 2.09110 0.00065 0.00000 0.01277 0.01287 2.10397 A11 1.57711 -0.00037 0.00000 0.01333 0.01430 1.59142 A12 1.89975 0.00017 0.00000 0.01521 0.01216 1.91190 A13 2.09119 -0.00026 0.00000 0.00262 0.00306 2.09425 A14 2.09477 0.00031 0.00000 -0.01020 -0.01022 2.08455 A15 1.90262 -0.00060 0.00000 -0.00382 -0.00687 1.89575 A16 2.00690 0.00002 0.00000 0.00349 0.00335 2.01025 A17 1.62902 0.00031 0.00000 -0.01003 -0.00882 1.62020 A18 1.56569 0.00019 0.00000 0.02426 0.02560 1.59128 A19 1.75448 0.00052 0.00000 0.02346 0.02218 1.77666 A20 2.09604 0.00003 0.00000 -0.00072 -0.00075 2.09529 A21 2.10262 0.00019 0.00000 0.00426 0.00463 2.10725 A22 1.81082 -0.00039 0.00000 -0.00554 -0.00446 1.80636 A23 1.51974 -0.00040 0.00000 -0.02408 -0.02429 1.49545 A24 2.00235 -0.00012 0.00000 -0.00178 -0.00196 2.00039 A25 1.78607 0.00007 0.00000 -0.01388 -0.01537 1.77070 A26 2.11314 -0.00019 0.00000 0.00259 0.00281 2.11595 A27 2.09100 0.00011 0.00000 -0.00074 -0.00094 2.09007 A28 1.47251 0.00047 0.00000 0.03910 0.03913 1.51165 A29 1.81278 -0.00028 0.00000 -0.01766 -0.01671 1.79606 A30 2.00152 -0.00004 0.00000 -0.00379 -0.00366 1.99785 D1 0.02098 -0.00002 0.00000 -0.03751 -0.03760 -0.01662 D2 2.94003 -0.00023 0.00000 -0.05849 -0.05916 2.88087 D3 -2.89155 0.00013 0.00000 -0.00859 -0.00810 -2.89965 D4 0.02750 -0.00008 0.00000 -0.02956 -0.02966 -0.00217 D5 -1.87455 0.00034 0.00000 0.03244 0.03169 -1.84287 D6 0.09377 0.00024 0.00000 0.04184 0.04161 0.13537 D7 2.78874 0.00045 0.00000 0.04590 0.04607 2.83481 D8 1.03622 0.00026 0.00000 0.00386 0.00255 1.03877 D9 3.00454 0.00016 0.00000 0.01326 0.01247 3.01701 D10 -0.58368 0.00037 0.00000 0.01732 0.01694 -0.56674 D11 -1.01478 0.00019 0.00000 -0.00135 -0.00019 -1.01497 D12 0.57051 0.00075 0.00000 0.03734 0.03766 0.60818 D13 -3.00577 0.00043 0.00000 0.03124 0.03202 -2.97375 D14 1.90299 -0.00007 0.00000 -0.02260 -0.02206 1.88092 D15 -2.79491 0.00050 0.00000 0.01609 0.01580 -2.77911 D16 -0.08800 0.00017 0.00000 0.00999 0.01015 -0.07785 D17 2.76505 -0.00019 0.00000 -0.07909 -0.07835 2.68670 D18 0.08927 -0.00036 0.00000 -0.07009 -0.07010 0.01917 D19 -1.67561 -0.00034 0.00000 -0.09304 -0.09264 -1.76825 D20 0.08090 -0.00036 0.00000 -0.08393 -0.08386 -0.00296 D21 -2.59488 -0.00053 0.00000 -0.07493 -0.07561 -2.67049 D22 1.92343 -0.00052 0.00000 -0.09788 -0.09815 1.82527 D23 -1.69460 -0.00031 0.00000 -0.11646 -0.11629 -1.81089 D24 1.91281 -0.00049 0.00000 -0.10746 -0.10804 1.80477 D25 0.14793 -0.00047 0.00000 -0.13041 -0.13058 0.01735 D26 2.88245 0.00063 0.00000 0.11556 0.11559 2.99804 D27 0.77723 0.00073 0.00000 0.10547 0.10549 0.88272 D28 -1.21362 0.00067 0.00000 0.10056 0.10077 -1.11284 D29 -1.37467 -0.00037 0.00000 0.09011 0.08999 -1.28468 D30 2.80330 -0.00028 0.00000 0.08002 0.07988 2.88318 D31 0.81245 -0.00034 0.00000 0.07511 0.07517 0.88762 D32 0.75176 0.00021 0.00000 0.11264 0.11287 0.86463 D33 -1.35346 0.00031 0.00000 0.10254 0.10277 -1.25070 D34 2.93888 0.00025 0.00000 0.09763 0.09805 3.03693 D35 -1.01467 0.00051 0.00000 0.11534 0.11505 -0.89962 D36 3.09058 0.00041 0.00000 0.10831 0.10809 -3.08452 D37 1.08779 0.00066 0.00000 0.11639 0.11606 1.20385 D38 1.13477 0.00019 0.00000 0.11259 0.11254 1.24731 D39 -1.04317 0.00009 0.00000 0.10556 0.10558 -0.93759 D40 -3.04597 0.00034 0.00000 0.11363 0.11355 -2.93241 D41 -3.14104 0.00023 0.00000 0.11737 0.11721 -3.02383 D42 0.96420 0.00013 0.00000 0.11034 0.11025 1.07445 D43 -1.03859 0.00037 0.00000 0.11841 0.11823 -0.92036 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.200765 0.001800 NO RMS Displacement 0.061056 0.001200 NO Predicted change in Energy=-7.664953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785942 0.927207 1.225653 2 1 0 -1.269427 1.297493 2.092007 3 6 0 -3.179489 0.890978 1.255974 4 1 0 -3.676361 1.220207 2.150009 5 6 0 -3.239899 2.453742 -1.102140 6 1 0 -3.774299 2.074516 -1.952787 7 1 0 -3.799310 3.131197 -0.489954 8 6 0 -1.858459 2.496374 -1.115784 9 1 0 -1.338955 3.213022 -0.512751 10 1 0 -1.328768 2.164344 -1.989036 11 6 0 -1.091833 0.796530 0.050971 12 1 0 -0.027601 0.941779 0.035975 13 1 0 -1.469765 0.185461 -0.742925 14 6 0 -3.916868 0.725548 0.111713 15 1 0 -3.567259 0.106895 -0.689790 16 1 0 -4.982861 0.855708 0.140943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 C 1.394347 2.124274 0.000000 4 H 2.124610 2.408872 1.074510 0.000000 5 C 3.140529 3.927118 2.829591 3.505508 0.000000 6 H 3.920761 4.820634 3.471413 4.191941 1.073776 7 H 3.443041 4.053308 2.907064 3.261350 1.070821 8 C 2.819551 3.474795 3.153990 3.949528 1.382165 9 H 2.906338 3.234015 3.450774 4.065104 2.130135 10 H 3.474728 4.172513 3.946735 4.851214 2.126677 11 C 1.370672 2.109107 2.412314 3.356374 2.947916 12 H 2.123042 2.428155 3.380144 4.226122 3.728298 13 H 2.127311 3.051817 2.723326 3.782701 2.899571 14 C 2.412960 3.355239 1.371288 2.111204 2.217743 15 H 2.741336 3.799467 2.133343 3.052184 2.405180 16 H 3.376685 4.217987 2.120540 2.424077 2.671495 6 7 8 9 10 6 H 0.000000 7 H 1.804739 0.000000 8 C 2.132834 2.135783 0.000000 9 H 3.049721 2.461821 1.071036 0.000000 10 H 2.447449 3.047233 1.073957 1.810869 0.000000 11 C 3.583841 3.615758 2.199659 2.493649 2.467525 12 H 4.390446 4.392715 2.663711 2.679421 2.699698 13 H 3.216080 3.764058 2.372851 3.039114 2.342787 14 C 2.470264 2.482533 2.979869 3.636361 3.630639 15 H 2.347245 3.039767 2.968345 3.826840 3.306354 16 H 2.707364 2.641339 3.746069 4.388883 4.427384 11 12 13 14 15 11 C 0.000000 12 H 1.074203 0.000000 13 H 1.070751 1.805143 0.000000 14 C 2.826580 3.896010 2.647718 0.000000 15 H 2.674333 3.708496 2.099637 1.071151 0.000000 16 H 3.892518 4.957119 3.684059 1.074307 1.804097 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 -1.259275 0.753287 -0.287584 2 1 0 -1.748993 1.288030 -1.080487 3 6 0 -1.327985 -0.639356 -0.292785 4 1 0 -1.880706 -1.117239 -1.080630 5 6 0 1.498737 -0.747525 -0.225491 6 1 0 1.970164 -1.299829 0.565529 7 1 0 1.375366 -1.293508 -1.138365 8 6 0 1.557238 0.633367 -0.235236 9 1 0 1.481702 1.165908 -1.161418 10 1 0 2.091862 1.144492 0.543425 11 6 0 -0.359555 1.422689 0.500545 12 1 0 -0.246469 2.486500 0.403434 13 1 0 -0.064767 1.027806 1.451163 14 6 0 -0.496841 -1.400529 0.488398 15 1 0 -0.188089 -1.068192 1.458754 16 1 0 -0.463981 -2.465573 0.351514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4352673 3.6237640 2.3528604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4064999758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999608 -0.001370 0.001277 0.027946 Ang= -3.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724183. 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(RHF) = -231.603002030 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0019 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 -0.000312060 0.001147742 -0.000149702 2 1 0.000197210 -0.001708735 0.000698000 3 6 0.000854831 0.001032467 -0.001171418 4 1 -0.000071072 0.000190206 -0.000109884 5 6 0.002767019 -0.001379153 0.000499563 6 1 0.001115763 0.000372812 -0.000876262 7 1 0.001324576 0.000591919 0.000469369 8 6 -0.006281298 -0.000826664 -0.000030874 9 1 -0.000245663 -0.000249148 0.000267140 10 1 0.000074487 -0.000070955 0.000228095 11 6 -0.000442868 0.000237673 -0.000812143 12 1 -0.000067696 0.000644664 -0.000021914 13 1 0.000473557 -0.001011058 0.000582545 14 6 -0.000152512 0.000930426 0.000199409 15 1 0.000976621 0.000761736 0.000026224 16 1 -0.000210895 -0.000663932 0.000201852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006281298 RMS 0.001196294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005721898 RMS 0.000761649 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 6 7 8 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08335 0.00235 0.01391 0.01729 0.01947 Eigenvalues --- 0.02111 0.02341 0.03287 0.03357 0.03868 Eigenvalues --- 0.04365 0.04497 0.05129 0.05923 0.06148 Eigenvalues --- 0.06553 0.07152 0.07169 0.07925 0.08338 Eigenvalues --- 0.09053 0.10640 0.11025 0.13471 0.13750 Eigenvalues --- 0.14377 0.21497 0.24460 0.36697 0.37080 Eigenvalues --- 0.37654 0.37880 0.39772 0.39809 0.40113 Eigenvalues --- 0.40217 0.40332 0.40526 0.42429 0.46318 Eigenvalues --- 0.49965 0.74759 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 D15 1 0.61134 0.57970 0.16624 0.16486 -0.15916 D21 D12 R8 D17 A23 1 -0.15771 -0.15375 -0.13324 0.13090 -0.12852 RFO step: Lambda0=1.547140955D-06 Lambda=-4.02677573D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01206197 RMS(Int)= 0.00009933 Iteration 2 RMS(Cart)= 0.00010065 RMS(Int)= 0.00002926 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00007 0.00000 -0.00002 -0.00002 2.03042 R2 2.63493 -0.00094 0.00000 0.00126 0.00128 2.63622 R3 2.59019 -0.00034 0.00000 -0.00106 -0.00105 2.58915 R4 2.03053 0.00000 0.00000 -0.00004 -0.00004 2.03049 R5 2.59136 -0.00067 0.00000 -0.00271 -0.00270 2.58866 R6 2.02914 0.00001 0.00000 0.00002 0.00002 2.02917 R7 2.02356 -0.00005 0.00000 -0.00011 -0.00011 2.02345 R8 2.61191 -0.00572 0.00000 -0.01343 -0.01345 2.59846 R9 4.19093 -0.00108 0.00000 -0.01514 -0.01515 4.17578 R10 2.02397 -0.00014 0.00000 -0.00057 -0.00057 2.02340 R11 2.02949 -0.00013 0.00000 -0.00038 -0.00038 2.02911 R12 4.15675 -0.00033 0.00000 0.01865 0.01865 4.17540 R13 2.02995 0.00002 0.00000 0.00022 0.00022 2.03017 R14 2.02343 -0.00002 0.00000 -0.00021 -0.00021 2.02321 R15 2.02418 -0.00014 0.00000 -0.00071 -0.00071 2.02347 R16 2.03015 0.00013 0.00000 -0.00002 -0.00002 2.03013 A1 2.06220 0.00008 0.00000 0.00149 0.00139 2.06359 A2 2.07195 0.00070 0.00000 0.00458 0.00448 2.07643 A3 2.12031 -0.00072 0.00000 -0.00077 -0.00082 2.11949 A4 2.06268 0.00006 0.00000 0.00179 0.00175 2.06443 A5 2.12047 0.00024 0.00000 0.00047 0.00048 2.12095 A6 2.07442 -0.00026 0.00000 0.00042 0.00038 2.07480 A7 2.00021 0.00086 0.00000 0.01100 0.01089 2.01110 A8 2.09497 -0.00069 0.00000 -0.00699 -0.00699 2.08798 A9 1.57727 0.00089 0.00000 0.01586 0.01588 1.59315 A10 2.10397 -0.00047 0.00000 -0.00963 -0.00964 2.09433 A11 1.59142 0.00052 0.00000 0.00605 0.00604 1.59746 A12 1.91190 -0.00050 0.00000 -0.00569 -0.00574 1.90616 A13 2.09425 -0.00010 0.00000 0.00128 0.00130 2.09555 A14 2.08455 -0.00011 0.00000 0.00356 0.00356 2.08811 A15 1.89575 0.00143 0.00000 0.00868 0.00864 1.90439 A16 2.01025 0.00014 0.00000 0.00054 0.00044 2.01070 A17 1.62020 -0.00074 0.00000 -0.01502 -0.01501 1.60519 A18 1.59128 -0.00060 0.00000 -0.00635 -0.00635 1.58493 A19 1.77666 -0.00051 0.00000 -0.00429 -0.00428 1.77238 A20 2.09529 -0.00016 0.00000 -0.00176 -0.00176 2.09353 A21 2.10725 0.00009 0.00000 0.00160 0.00160 2.10885 A22 1.80636 0.00040 0.00000 0.00304 0.00302 1.80938 A23 1.49545 0.00038 0.00000 0.00085 0.00086 1.49631 A24 2.00039 -0.00001 0.00000 0.00062 0.00062 2.00101 A25 1.77070 0.00015 0.00000 0.00187 0.00186 1.77255 A26 2.11595 -0.00022 0.00000 -0.00656 -0.00657 2.10938 A27 2.09007 -0.00007 0.00000 0.00261 0.00259 2.09265 A28 1.51165 -0.00055 0.00000 -0.01030 -0.01032 1.50133 A29 1.79606 0.00038 0.00000 0.00757 0.00755 1.80361 A30 1.99785 0.00029 0.00000 0.00389 0.00391 2.00177 D1 -0.01662 0.00007 0.00000 0.01711 0.01710 0.00048 D2 2.88087 0.00021 0.00000 0.02971 0.02972 2.91059 D3 -2.89965 -0.00033 0.00000 -0.00693 -0.00693 -2.90658 D4 -0.00217 -0.00019 0.00000 0.00567 0.00569 0.00353 D5 -1.84287 -0.00095 0.00000 -0.03715 -0.03715 -1.88002 D6 0.13537 -0.00090 0.00000 -0.03728 -0.03729 0.09809 D7 2.83481 -0.00111 0.00000 -0.03594 -0.03595 2.79886 D8 1.03877 -0.00064 0.00000 -0.01343 -0.01340 1.02536 D9 3.01701 -0.00059 0.00000 -0.01356 -0.01354 3.00347 D10 -0.56674 -0.00080 0.00000 -0.01222 -0.01220 -0.57894 D11 -1.01497 -0.00001 0.00000 -0.01201 -0.01202 -1.02699 D12 0.60818 -0.00063 0.00000 -0.02468 -0.02468 0.58350 D13 -2.97375 -0.00055 0.00000 -0.02387 -0.02388 -2.99762 D14 1.88092 0.00018 0.00000 0.00086 0.00086 1.88178 D15 -2.77911 -0.00044 0.00000 -0.01181 -0.01180 -2.79091 D16 -0.07785 -0.00036 0.00000 -0.01100 -0.01100 -0.08885 D17 2.68670 -0.00039 0.00000 -0.01104 -0.01102 2.67568 D18 0.01917 -0.00027 0.00000 -0.02390 -0.02389 -0.00472 D19 -1.76825 -0.00040 0.00000 -0.02335 -0.02335 -1.79159 D20 -0.00296 0.00013 0.00000 0.00046 0.00047 -0.00250 D21 -2.67049 0.00025 0.00000 -0.01241 -0.01241 -2.68290 D22 1.82527 0.00012 0.00000 -0.01185 -0.01186 1.81341 D23 -1.81089 0.00005 0.00000 0.00163 0.00162 -1.80926 D24 1.80477 0.00017 0.00000 -0.01124 -0.01125 1.79352 D25 0.01735 0.00004 0.00000 -0.01069 -0.01071 0.00664 D26 2.99804 -0.00046 0.00000 0.00970 0.00966 3.00770 D27 0.88272 -0.00013 0.00000 0.01837 0.01833 0.90105 D28 -1.11284 -0.00033 0.00000 0.01641 0.01639 -1.09646 D29 -1.28468 0.00043 0.00000 0.02121 0.02124 -1.26344 D30 2.88318 0.00076 0.00000 0.02989 0.02991 2.91309 D31 0.88762 0.00057 0.00000 0.02792 0.02797 0.91559 D32 0.86463 0.00002 0.00000 0.01189 0.01188 0.87650 D33 -1.25070 0.00035 0.00000 0.02056 0.02055 -1.23015 D34 3.03693 0.00016 0.00000 0.01859 0.01861 3.05553 D35 -0.89962 -0.00027 0.00000 0.01140 0.01140 -0.88822 D36 -3.08452 -0.00003 0.00000 0.01396 0.01397 -3.07055 D37 1.20385 -0.00012 0.00000 0.01305 0.01305 1.21690 D38 1.24731 -0.00031 0.00000 0.00869 0.00865 1.25595 D39 -0.93759 -0.00007 0.00000 0.01125 0.01122 -0.92638 D40 -2.93241 -0.00016 0.00000 0.01034 0.01030 -2.92211 D41 -3.02383 -0.00024 0.00000 0.00813 0.00816 -3.01567 D42 1.07445 0.00000 0.00000 0.01069 0.01073 1.08518 D43 -0.92036 -0.00009 0.00000 0.00978 0.00981 -0.91055 Item Value Threshold Converged? Maximum Force 0.005722 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.038695 0.001800 NO RMS Displacement 0.012069 0.001200 NO Predicted change in Energy=-2.037761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784379 0.930036 1.228019 2 1 0 -1.267468 1.277016 2.103719 3 6 0 -3.178859 0.900216 1.253220 4 1 0 -3.678991 1.225733 2.146768 5 6 0 -3.247532 2.455876 -1.102152 6 1 0 -3.782005 2.091057 -1.959047 7 1 0 -3.791507 3.137975 -0.481372 8 6 0 -1.873099 2.491477 -1.122633 9 1 0 -1.345853 3.202340 -0.520004 10 1 0 -1.345976 2.150113 -1.993590 11 6 0 -1.087788 0.795488 0.055892 12 1 0 -0.024470 0.948341 0.043322 13 1 0 -1.459430 0.177371 -0.735361 14 6 0 -3.912391 0.731163 0.108723 15 1 0 -3.546954 0.122656 -0.692986 16 1 0 -4.980394 0.844146 0.135561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074450 0.000000 3 C 1.395027 2.125734 0.000000 4 H 2.126286 2.412452 1.074487 0.000000 5 C 3.146220 3.948160 2.823574 3.500698 0.000000 6 H 3.936479 4.846816 3.478584 4.197275 1.073789 7 H 3.438833 4.064067 2.896845 3.252146 1.070763 8 C 2.823390 3.500150 3.143533 3.943645 1.375047 9 H 2.900216 3.255294 3.435696 4.057361 2.124262 10 H 3.472686 4.190037 3.932363 4.841488 2.122280 11 C 1.370118 2.111339 2.411875 3.357262 2.960144 12 H 2.121585 2.428643 3.378808 4.225749 3.738035 13 H 2.127665 3.050647 2.726426 3.785787 2.919491 14 C 2.412635 3.357615 1.369861 2.110142 2.209726 15 H 2.729248 3.788161 2.127865 3.049330 2.387674 16 H 3.378661 4.224552 2.120809 2.425739 2.670658 6 7 8 9 10 6 H 0.000000 7 H 1.810981 0.000000 8 C 2.122227 2.123550 0.000000 9 H 3.039840 2.446805 1.070736 0.000000 10 H 2.436990 3.040279 1.073758 1.810701 0.000000 11 C 3.605175 3.617457 2.209528 2.488210 2.470232 12 H 4.408441 4.388664 2.675472 2.672808 2.709178 13 H 3.248685 3.777336 2.382475 3.034751 2.342589 14 C 2.478303 2.481042 2.962036 3.617890 3.608272 15 H 2.352183 3.032613 2.932184 3.789357 3.262892 16 H 2.716304 2.656259 3.735242 4.381864 4.409970 11 12 13 14 15 11 C 0.000000 12 H 1.074322 0.000000 13 H 1.070638 1.805506 0.000000 14 C 2.825829 3.894531 2.652580 0.000000 15 H 2.657258 3.692127 2.088672 1.070776 0.000000 16 H 3.893725 4.957877 3.687856 1.074298 1.806041 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 -1.294670 0.697029 -0.289631 2 1 0 -1.831228 1.205521 -1.069365 3 6 0 -1.292247 -0.697994 -0.291628 4 1 0 -1.826439 -1.206924 -1.072749 5 6 0 1.530579 -0.686026 -0.227773 6 1 0 2.042035 -1.212842 0.555745 7 1 0 1.424813 -1.225290 -1.146763 8 6 0 1.528148 0.689008 -0.233391 9 1 0 1.422864 1.221496 -1.156347 10 1 0 2.033981 1.224123 0.548109 11 6 0 -0.428524 1.412029 0.495092 12 1 0 -0.361720 2.478700 0.385925 13 1 0 -0.119947 1.040781 1.450719 14 6 0 -0.427317 -1.413800 0.493253 15 1 0 -0.125878 -1.047881 1.453357 16 1 0 -0.354291 -2.479162 0.375837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442904 3.6250644 2.3547884 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5599077316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.001944 -0.000596 -0.022261 Ang= 2.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603200183 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0018 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 -0.000527292 0.000104115 -0.000289745 2 1 0.000107910 -0.000098116 -0.000036716 3 6 0.000283108 -0.000221531 0.000110789 4 1 0.000077214 0.000083216 0.000013005 5 6 -0.000482542 0.000347492 0.000024454 6 1 -0.000250895 -0.000215913 0.000241311 7 1 -0.000026014 0.000132514 -0.000164283 8 6 0.000637965 -0.000096727 -0.000451260 9 1 0.000048564 -0.000155337 0.000180383 10 1 0.000151747 0.000259552 -0.000045263 11 6 -0.000061837 -0.000155712 0.000494912 12 1 -0.000042627 0.000211029 -0.000099371 13 1 0.000027149 -0.000182467 0.000054488 14 6 0.000011037 0.000018942 0.000132788 15 1 0.000051963 0.000089014 -0.000080838 16 1 -0.000005450 -0.000120070 -0.000084654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000637965 RMS 0.000219460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749303 RMS 0.000130742 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 6 7 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08363 0.00000 0.01383 0.01660 0.01916 Eigenvalues --- 0.02195 0.02397 0.03300 0.03454 0.03868 Eigenvalues --- 0.04366 0.04503 0.05129 0.05866 0.06150 Eigenvalues --- 0.06530 0.07162 0.07175 0.07927 0.08244 Eigenvalues --- 0.09097 0.10621 0.11026 0.13527 0.13814 Eigenvalues --- 0.14381 0.21500 0.24471 0.36697 0.37081 Eigenvalues --- 0.37653 0.37883 0.39774 0.39810 0.40113 Eigenvalues --- 0.40218 0.40344 0.40527 0.42656 0.46342 Eigenvalues --- 0.50113 0.74722 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D15 1 -0.60813 -0.57710 -0.16609 -0.16608 0.15925 D21 D12 D17 A23 R8 1 0.15867 0.15214 -0.14110 0.13228 0.13166 RFO step: Lambda0=9.112823034D-08 Lambda=-1.71482099D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10081244 RMS(Int)= 0.00717867 Iteration 2 RMS(Cart)= 0.00794863 RMS(Int)= 0.00198971 Iteration 3 RMS(Cart)= 0.00004593 RMS(Int)= 0.00198936 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00198936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03042 -0.00001 0.00000 0.00033 0.00033 2.03074 R2 2.63622 -0.00041 0.00000 -0.00048 0.00067 2.63689 R3 2.58915 -0.00026 0.00000 -0.00007 0.00056 2.58971 R4 2.03049 0.00000 0.00000 -0.00070 -0.00070 2.02978 R5 2.58866 0.00005 0.00000 0.00278 0.00335 2.59201 R6 2.02917 0.00001 0.00000 -0.00013 -0.00013 2.02904 R7 2.02345 0.00000 0.00000 0.00119 0.00119 2.02464 R8 2.59846 0.00075 0.00000 0.02078 0.01964 2.61811 R9 4.17578 0.00014 0.00000 -0.07252 -0.07295 4.10282 R10 2.02340 0.00002 0.00000 0.00062 0.00062 2.02402 R11 2.02911 0.00003 0.00000 0.00081 0.00081 2.02992 R12 4.17540 0.00015 0.00000 0.05868 0.05835 4.23375 R13 2.03017 -0.00001 0.00000 -0.00003 -0.00003 2.03014 R14 2.02321 0.00006 0.00000 0.00061 0.00061 2.02383 R15 2.02347 0.00003 0.00000 0.00048 0.00048 2.02395 R16 2.03013 -0.00001 0.00000 -0.00013 -0.00013 2.02999 A1 2.06359 0.00003 0.00000 0.00063 0.00052 2.06411 A2 2.07643 -0.00016 0.00000 -0.01066 -0.01041 2.06602 A3 2.11949 0.00014 0.00000 0.01342 0.01288 2.13237 A4 2.06443 -0.00006 0.00000 -0.00026 -0.00022 2.06420 A5 2.12095 -0.00002 0.00000 -0.01339 -0.01422 2.10673 A6 2.07480 0.00007 0.00000 0.01094 0.01131 2.08611 A7 2.01110 -0.00011 0.00000 -0.02043 -0.01952 1.99158 A8 2.08798 0.00017 0.00000 0.02687 0.02635 2.11433 A9 1.59315 -0.00015 0.00000 -0.06586 -0.06120 1.53195 A10 2.09433 -0.00001 0.00000 -0.00738 -0.00682 2.08750 A11 1.59746 0.00014 0.00000 0.07001 0.07341 1.67087 A12 1.90616 -0.00013 0.00000 -0.00567 -0.01466 1.89150 A13 2.09555 -0.00004 0.00000 -0.00015 -0.00073 2.09482 A14 2.08811 0.00015 0.00000 0.01297 0.01270 2.10081 A15 1.90439 -0.00015 0.00000 0.00289 -0.00668 1.89771 A16 2.01070 -0.00008 0.00000 -0.01063 -0.00911 2.00159 A17 1.60519 -0.00003 0.00000 -0.08383 -0.08002 1.52517 A18 1.58493 0.00010 0.00000 0.07458 0.07731 1.66224 A19 1.77238 0.00013 0.00000 0.01482 0.01118 1.78357 A20 2.09353 0.00007 0.00000 -0.01498 -0.01451 2.07902 A21 2.10885 -0.00007 0.00000 0.01485 0.01499 2.12384 A22 1.80938 -0.00024 0.00000 -0.01255 -0.00976 1.79962 A23 1.49631 0.00010 0.00000 -0.00769 -0.00787 1.48843 A24 2.00101 0.00000 0.00000 0.00327 0.00309 2.00410 A25 1.77255 0.00012 0.00000 -0.00948 -0.01365 1.75890 A26 2.10938 0.00003 0.00000 -0.01673 -0.01660 2.09278 A27 2.09265 0.00000 0.00000 0.01427 0.01489 2.10755 A28 1.50133 -0.00011 0.00000 0.02112 0.02121 1.52254 A29 1.80361 -0.00003 0.00000 0.00268 0.00571 1.80932 A30 2.00177 -0.00002 0.00000 -0.00431 -0.00461 1.99716 D1 0.00048 -0.00002 0.00000 -0.01850 -0.01853 -0.01805 D2 2.91059 -0.00006 0.00000 -0.03043 -0.03186 2.87873 D3 -2.90658 -0.00007 0.00000 -0.03353 -0.03229 -2.93887 D4 0.00353 -0.00011 0.00000 -0.04546 -0.04562 -0.04209 D5 -1.88002 0.00003 0.00000 -0.04129 -0.04286 -1.92288 D6 0.09809 -0.00014 0.00000 -0.05339 -0.05391 0.04418 D7 2.79886 -0.00015 0.00000 -0.04445 -0.04381 2.75505 D8 1.02536 0.00011 0.00000 -0.02465 -0.02766 0.99771 D9 3.00347 -0.00006 0.00000 -0.03675 -0.03870 2.96477 D10 -0.57894 -0.00007 0.00000 -0.02781 -0.02860 -0.60755 D11 -1.02699 0.00002 0.00000 -0.02604 -0.02299 -1.04998 D12 0.58350 -0.00003 0.00000 -0.01054 -0.00981 0.57369 D13 -2.99762 -0.00003 0.00000 -0.02927 -0.02719 -3.02481 D14 1.88178 -0.00004 0.00000 -0.03950 -0.03802 1.84377 D15 -2.79091 -0.00009 0.00000 -0.02400 -0.02484 -2.81575 D16 -0.08885 -0.00009 0.00000 -0.04273 -0.04222 -0.13107 D17 2.67568 0.00024 0.00000 -0.04646 -0.04411 2.63157 D18 -0.00472 0.00019 0.00000 -0.04908 -0.04885 -0.05357 D19 -1.79159 0.00009 0.00000 -0.15018 -0.14842 -1.94002 D20 -0.00250 0.00014 0.00000 -0.03891 -0.03902 -0.04152 D21 -2.68290 0.00009 0.00000 -0.04154 -0.04375 -2.72665 D22 1.81341 -0.00001 0.00000 -0.14263 -0.14333 1.67008 D23 -1.80926 0.00006 0.00000 -0.11941 -0.11806 -1.92732 D24 1.79352 0.00000 0.00000 -0.12204 -0.12279 1.67073 D25 0.00664 -0.00010 0.00000 -0.22313 -0.22237 -0.21572 D26 3.00770 0.00009 0.00000 0.20277 0.20374 -3.07175 D27 0.90105 0.00008 0.00000 0.21609 0.21721 1.11826 D28 -1.09646 0.00013 0.00000 0.21561 0.21667 -0.87979 D29 -1.26344 -0.00002 0.00000 0.18230 0.18160 -1.08185 D30 2.91309 -0.00003 0.00000 0.19562 0.19506 3.10815 D31 0.91559 0.00002 0.00000 0.19513 0.19452 1.11011 D32 0.87650 0.00000 0.00000 0.20298 0.20265 1.07915 D33 -1.23015 -0.00001 0.00000 0.21630 0.21612 -1.01403 D34 3.05553 0.00004 0.00000 0.21581 0.21558 -3.01207 D35 -0.88822 0.00013 0.00000 0.20358 0.20312 -0.68509 D36 -3.07055 0.00010 0.00000 0.21898 0.21847 -2.85208 D37 1.21690 0.00008 0.00000 0.21776 0.21728 1.43418 D38 1.25595 0.00004 0.00000 0.16773 0.16891 1.42487 D39 -0.92638 0.00001 0.00000 0.18313 0.18426 -0.74212 D40 -2.92211 -0.00001 0.00000 0.18191 0.18307 -2.73904 D41 -3.01567 -0.00003 0.00000 0.15775 0.15674 -2.85893 D42 1.08518 -0.00006 0.00000 0.17315 0.17209 1.25727 D43 -0.91055 -0.00008 0.00000 0.17193 0.17090 -0.73965 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.287500 0.001800 NO RMS Displacement 0.103966 0.001200 NO Predicted change in Energy=-1.652741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.812458 0.949707 1.244269 2 1 0 -1.327277 1.317019 2.129986 3 6 0 -3.206275 0.884595 1.233072 4 1 0 -3.736861 1.188297 2.116228 5 6 0 -3.258679 2.496808 -1.026775 6 1 0 -3.931503 2.206577 -1.811601 7 1 0 -3.673390 3.199417 -0.332339 8 6 0 -1.885603 2.435910 -1.201139 9 1 0 -1.247586 3.114345 -0.672143 10 1 0 -1.470653 2.048605 -2.113107 11 6 0 -1.066141 0.809318 0.103507 12 1 0 -0.015097 1.029268 0.136032 13 1 0 -1.363056 0.148475 -0.685219 14 6 0 -3.890496 0.723715 0.055219 15 1 0 -3.459061 0.148742 -0.738740 16 1 0 -4.962959 0.780206 0.030829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074622 0.000000 3 C 1.395381 2.126517 0.000000 4 H 2.126161 2.413059 1.074114 0.000000 5 C 3.105272 3.884244 2.776488 3.437925 0.000000 6 H 3.925355 4.807225 3.397591 4.062342 1.073722 7 H 3.318124 3.887249 2.833215 3.169244 1.071394 8 C 2.862546 3.558094 3.174293 3.998577 1.385442 9 H 2.945738 3.329963 3.526767 4.204897 2.133450 10 H 3.549138 4.308087 3.945151 4.874741 2.139635 11 C 1.370415 2.105367 2.421106 3.365622 2.988709 12 H 2.113062 2.404261 3.377580 4.218767 3.745213 13 H 2.137021 3.048304 2.760284 3.816318 3.037222 14 C 2.404818 3.350635 1.371634 2.118301 2.171120 15 H 2.699105 3.760181 2.119769 3.051014 2.374138 16 H 3.380358 4.232353 2.131250 2.453313 2.640041 6 7 8 9 10 6 H 0.000000 7 H 1.800159 0.000000 8 C 2.147316 2.129305 0.000000 9 H 3.053820 2.450964 1.071063 0.000000 10 H 2.484279 3.057377 1.074186 1.806084 0.000000 11 C 3.718907 3.563745 2.240406 2.438791 2.571544 12 H 4.529632 4.279255 2.695452 2.553374 2.866412 13 H 3.478713 3.843230 2.402413 2.968146 2.379272 14 C 2.384445 2.515240 2.920555 3.637188 3.508932 15 H 2.368315 3.085079 2.814377 3.699980 3.074431 16 H 2.548133 2.765404 3.705296 4.443688 4.289696 11 12 13 14 15 11 C 0.000000 12 H 1.074305 0.000000 13 H 1.070962 1.807552 0.000000 14 C 2.826064 3.888266 2.695756 0.000000 15 H 2.621413 3.660798 2.096688 1.071028 0.000000 16 H 3.897604 4.955244 3.724394 1.074227 1.803522 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 -1.318237 0.631815 -0.313575 2 1 0 -1.868185 1.089065 -1.115630 3 6 0 -1.263338 -0.761463 -0.260189 4 1 0 -1.787017 -1.320451 -1.013192 5 6 0 1.510450 -0.649288 -0.309218 6 1 0 2.032046 -1.295616 0.371280 7 1 0 1.360646 -1.068979 -1.283540 8 6 0 1.538255 0.727122 -0.153756 9 1 0 1.448625 1.365023 -1.009458 10 1 0 2.045237 1.168877 0.683917 11 6 0 -0.503054 1.424138 0.451760 12 1 0 -0.467711 2.480061 0.257060 13 1 0 -0.209946 1.139367 1.441687 14 6 0 -0.344557 -1.396213 0.536249 15 1 0 -0.041716 -0.950464 1.461828 16 1 0 -0.229095 -2.463546 0.498415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4374175 3.6341151 2.3604051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5279551553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.004485 -0.001476 -0.016706 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724209. 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(RHF) = -231.601729913 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0020 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 -0.001170125 -0.001418678 0.001250087 2 1 -0.000592672 0.000464724 0.000247990 3 6 0.003941680 0.000801749 0.000225119 4 1 -0.000604313 -0.000244561 -0.000256778 5 6 0.005384919 -0.002679095 -0.002466822 6 1 0.002871067 0.001027052 -0.002843311 7 1 0.000596914 -0.000852612 0.001169822 8 6 -0.005790932 0.002110012 0.004954557 9 1 -0.001639058 0.001716879 -0.000931085 10 1 -0.001154867 -0.002155824 0.000779440 11 6 -0.000407840 0.002048423 -0.001946498 12 1 0.000313682 -0.001326594 -0.000772973 13 1 -0.001055287 0.000276744 0.000185064 14 6 0.000425878 -0.000250751 -0.000492916 15 1 -0.001076112 -0.000179949 -0.000370283 16 1 -0.000042935 0.000662478 0.001268589 ------------------------------------------------------------------- Cartesian Forces: Max 0.005790932 RMS 0.001913273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009237527 RMS 0.001251204 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 --- -0.08365 0.00184 0.01413 0.01678 0.01954 Eigenvalues --- 0.02189 0.02501 0.03309 0.03463 0.03867 Eigenvalues --- 0.04365 0.04504 0.05131 0.05855 0.06150 Eigenvalues --- 0.06518 0.07136 0.07176 0.07921 0.08253 Eigenvalues --- 0.09120 0.10639 0.11006 0.13529 0.13808 Eigenvalues --- 0.14342 0.21464 0.24453 0.36697 0.37081 Eigenvalues --- 0.37653 0.37884 0.39775 0.39809 0.40114 Eigenvalues --- 0.40216 0.40346 0.40525 0.42714 0.46323 Eigenvalues --- 0.50119 0.74656 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D21 1 0.60801 0.57624 0.16882 0.16830 -0.15734 D15 D12 D17 R8 A23 1 -0.15694 -0.15066 0.14284 -0.13225 -0.12880 RFO step: Lambda0=8.807017017D-07 Lambda=-2.09878349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05262401 RMS(Int)= 0.00155655 Iteration 2 RMS(Cart)= 0.00194588 RMS(Int)= 0.00053662 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00053662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 0.00010 0.00000 -0.00018 -0.00018 2.03056 R2 2.63689 -0.00276 0.00000 -0.00331 -0.00307 2.63382 R3 2.58971 0.00056 0.00000 -0.00043 -0.00034 2.58937 R4 2.02978 0.00002 0.00000 0.00044 0.00044 2.03022 R5 2.59201 0.00040 0.00000 -0.00160 -0.00144 2.59058 R6 2.02904 0.00000 0.00000 0.00003 0.00003 2.02907 R7 2.02464 -0.00003 0.00000 -0.00087 -0.00087 2.02377 R8 2.61811 -0.00924 0.00000 -0.01981 -0.02005 2.59805 R9 4.10282 0.00006 0.00000 0.04391 0.04374 4.14656 R10 2.02402 -0.00035 0.00000 -0.00096 -0.00096 2.02305 R11 2.02992 -0.00033 0.00000 -0.00068 -0.00068 2.02924 R12 4.23375 -0.00115 0.00000 -0.03806 -0.03805 4.19570 R13 2.03014 0.00001 0.00000 0.00005 0.00005 2.03019 R14 2.02383 -0.00001 0.00000 -0.00030 -0.00030 2.02352 R15 2.02395 -0.00006 0.00000 -0.00026 -0.00026 2.02369 R16 2.02999 0.00005 0.00000 0.00026 0.00026 2.03026 A1 2.06411 0.00001 0.00000 -0.00064 -0.00067 2.06344 A2 2.06602 0.00115 0.00000 0.00765 0.00771 2.07373 A3 2.13237 -0.00127 0.00000 -0.00947 -0.00964 2.12273 A4 2.06420 0.00068 0.00000 0.00212 0.00207 2.06628 A5 2.10673 -0.00021 0.00000 0.00890 0.00879 2.11552 A6 2.08611 -0.00044 0.00000 -0.00931 -0.00928 2.07683 A7 1.99158 0.00131 0.00000 0.01914 0.01954 2.01112 A8 2.11433 -0.00151 0.00000 -0.02286 -0.02329 2.09104 A9 1.53195 0.00153 0.00000 0.03988 0.04127 1.57322 A10 2.08750 -0.00023 0.00000 0.00085 0.00108 2.08859 A11 1.67087 -0.00042 0.00000 -0.04204 -0.04124 1.62963 A12 1.89150 0.00008 0.00000 0.01099 0.00883 1.90033 A13 2.09482 0.00012 0.00000 0.00480 0.00412 2.09894 A14 2.10081 -0.00133 0.00000 -0.01709 -0.01728 2.08353 A15 1.89771 0.00109 0.00000 0.01019 0.00770 1.90541 A16 2.00159 0.00095 0.00000 0.01081 0.01174 2.01332 A17 1.52517 0.00067 0.00000 0.05452 0.05520 1.58037 A18 1.66224 -0.00095 0.00000 -0.05666 -0.05630 1.60594 A19 1.78357 0.00020 0.00000 0.00145 0.00072 1.78429 A20 2.07902 0.00001 0.00000 0.01155 0.01163 2.09065 A21 2.12384 -0.00002 0.00000 -0.01080 -0.01080 2.11304 A22 1.79962 0.00042 0.00000 0.00503 0.00558 1.80520 A23 1.48843 -0.00049 0.00000 -0.00141 -0.00150 1.48693 A24 2.00410 -0.00006 0.00000 -0.00392 -0.00393 2.00017 A25 1.75890 0.00026 0.00000 0.00847 0.00725 1.76615 A26 2.09278 0.00013 0.00000 0.01221 0.01235 2.10513 A27 2.10755 -0.00036 0.00000 -0.01108 -0.01097 2.09657 A28 1.52254 -0.00014 0.00000 -0.01063 -0.01061 1.51193 A29 1.80932 0.00018 0.00000 -0.00376 -0.00288 1.80644 A30 1.99716 0.00011 0.00000 0.00201 0.00192 1.99908 D1 -0.01805 0.00014 0.00000 0.01012 0.01015 -0.00790 D2 2.87873 0.00023 0.00000 0.01662 0.01628 2.89502 D3 -2.93887 0.00059 0.00000 0.02203 0.02235 -2.91652 D4 -0.04209 0.00067 0.00000 0.02854 0.02849 -0.01360 D5 -1.92288 0.00005 0.00000 0.02434 0.02394 -1.89895 D6 0.04418 0.00071 0.00000 0.03697 0.03691 0.08110 D7 2.75505 0.00051 0.00000 0.02769 0.02784 2.78288 D8 0.99771 -0.00054 0.00000 0.01141 0.01063 1.00834 D9 2.96477 0.00012 0.00000 0.02404 0.02361 2.98839 D10 -0.60755 -0.00007 0.00000 0.01476 0.01453 -0.59301 D11 -1.04998 0.00019 0.00000 0.01048 0.01132 -1.03866 D12 0.57369 0.00021 0.00000 0.00566 0.00587 0.57956 D13 -3.02481 -0.00007 0.00000 0.01413 0.01475 -3.01006 D14 1.84377 0.00043 0.00000 0.01869 0.01909 1.86285 D15 -2.81575 0.00045 0.00000 0.01387 0.01364 -2.80211 D16 -0.13107 0.00017 0.00000 0.02234 0.02252 -0.10855 D17 2.63157 -0.00198 0.00000 -0.01219 -0.01155 2.62002 D18 -0.05357 -0.00157 0.00000 -0.01124 -0.01100 -0.06457 D19 -1.94002 -0.00041 0.00000 0.06336 0.06391 -1.87611 D20 -0.04152 -0.00127 0.00000 -0.01021 -0.01026 -0.05178 D21 -2.72665 -0.00086 0.00000 -0.00925 -0.00971 -2.73637 D22 1.67008 0.00029 0.00000 0.06535 0.06520 1.73528 D23 -1.92732 -0.00067 0.00000 0.03491 0.03516 -1.89216 D24 1.67073 -0.00026 0.00000 0.03586 0.03571 1.70644 D25 -0.21572 0.00090 0.00000 0.11046 0.11063 -0.10510 D26 -3.07175 -0.00141 0.00000 -0.11036 -0.10985 3.10159 D27 1.11826 -0.00153 0.00000 -0.12123 -0.12076 0.99749 D28 -0.87979 -0.00161 0.00000 -0.12047 -0.12004 -0.99982 D29 -1.08185 0.00005 0.00000 -0.08753 -0.08765 -1.16950 D30 3.10815 -0.00007 0.00000 -0.09839 -0.09857 3.00959 D31 1.11011 -0.00015 0.00000 -0.09764 -0.09784 1.01227 D32 1.07915 -0.00037 0.00000 -0.10245 -0.10247 0.97668 D33 -1.01403 -0.00049 0.00000 -0.11331 -0.11339 -1.12742 D34 -3.01207 -0.00058 0.00000 -0.11256 -0.11266 -3.12473 D35 -0.68509 -0.00124 0.00000 -0.10083 -0.10102 -0.78611 D36 -2.85208 -0.00150 0.00000 -0.11638 -0.11665 -2.96872 D37 1.43418 -0.00135 0.00000 -0.11212 -0.11236 1.32183 D38 1.42487 -0.00070 0.00000 -0.07414 -0.07346 1.35141 D39 -0.74212 -0.00096 0.00000 -0.08968 -0.08908 -0.83120 D40 -2.73904 -0.00081 0.00000 -0.08543 -0.08479 -2.82383 D41 -2.85893 0.00032 0.00000 -0.05845 -0.05883 -2.91776 D42 1.25727 0.00005 0.00000 -0.07400 -0.07446 1.18281 D43 -0.73965 0.00021 0.00000 -0.06974 -0.07017 -0.80982 Item Value Threshold Converged? Maximum Force 0.009238 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.163863 0.001800 NO RMS Displacement 0.052554 0.001200 NO Predicted change in Energy=-1.281342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798018 0.937464 1.239608 2 1 0 -1.299007 1.294016 2.121916 3 6 0 -3.190918 0.888800 1.244269 4 1 0 -3.710018 1.202215 2.131131 5 6 0 -3.251179 2.478607 -1.064575 6 1 0 -3.846344 2.156785 -1.898314 7 1 0 -3.730754 3.168703 -0.400746 8 6 0 -1.879633 2.466336 -1.158772 9 1 0 -1.294709 3.174024 -0.608202 10 1 0 -1.416007 2.077763 -2.045997 11 6 0 -1.078451 0.807644 0.080766 12 1 0 -0.019655 0.989571 0.086803 13 1 0 -1.417024 0.171993 -0.711655 14 6 0 -3.899853 0.724147 0.082547 15 1 0 -3.504736 0.133194 -0.718365 16 1 0 -4.970791 0.809741 0.087663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074526 0.000000 3 C 1.393758 2.124569 0.000000 4 H 2.126182 2.412775 1.074346 0.000000 5 C 3.129865 3.920198 2.803904 3.471635 0.000000 6 H 3.940677 4.836893 3.451549 4.143213 1.073737 7 H 3.377078 3.973873 2.862770 3.205918 1.070932 8 C 2.845406 3.531908 3.159540 3.971369 1.374831 9 H 2.944473 3.314814 3.499930 4.150385 2.125948 10 H 3.498773 4.242575 3.922982 4.845356 2.119368 11 C 1.370235 2.109856 2.413057 3.359290 2.970634 12 H 2.119965 2.423038 3.377395 4.224130 3.739739 13 H 2.130383 3.049916 2.736083 3.794814 2.968019 14 C 2.408735 3.353829 1.370873 2.112175 2.194264 15 H 2.719080 3.778881 2.126347 3.050340 2.384348 16 H 3.377837 4.225483 2.124131 2.432971 2.658916 6 7 8 9 10 6 H 0.000000 7 H 1.811090 0.000000 8 C 2.123840 2.120041 0.000000 9 H 3.034799 2.444869 1.070554 0.000000 10 H 2.436102 3.042212 1.073828 1.812113 0.000000 11 C 3.660351 3.583457 2.220271 2.474105 2.500053 12 H 4.466165 4.331117 2.681755 2.623095 2.771786 13 H 3.353975 3.798720 2.382840 3.006302 2.326462 14 C 2.445225 2.497603 2.942343 3.642225 3.540122 15 H 2.367255 3.060438 2.877233 3.760719 3.147499 16 H 2.650097 2.709416 3.721984 4.425793 4.335537 11 12 13 14 15 11 C 0.000000 12 H 1.074329 0.000000 13 H 1.070802 1.805163 0.000000 14 C 2.822638 3.889268 2.664595 0.000000 15 H 2.642036 3.677971 2.088083 1.070889 0.000000 16 H 3.892348 4.954402 3.697958 1.074366 1.804637 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 -1.305981 0.672614 -0.301081 2 1 0 -1.847315 1.158413 -1.092007 3 6 0 -1.284234 -0.720753 -0.276245 4 1 0 -1.814918 -1.253656 -1.043452 5 6 0 1.519269 -0.673865 -0.269318 6 1 0 2.044118 -1.256010 0.464544 7 1 0 1.384532 -1.150426 -1.218860 8 6 0 1.537262 0.698744 -0.193279 9 1 0 1.464900 1.289355 -1.083238 10 1 0 2.027629 1.174036 0.635422 11 6 0 -0.455076 1.418340 0.471835 12 1 0 -0.397065 2.481463 0.328354 13 1 0 -0.152437 1.082354 1.442474 14 6 0 -0.396160 -1.403366 0.514108 15 1 0 -0.089176 -1.004702 1.459429 16 1 0 -0.310752 -2.471119 0.431206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4533128 3.6248174 2.3572664 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6359535987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.002943 0.001002 0.011302 Ang= -1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724180. 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(RHF) = -231.602956970 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0018 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 0.000267371 0.000374015 0.000141801 2 1 -0.000006624 -0.000023354 0.000045798 3 6 0.000227557 0.000113373 -0.000351752 4 1 -0.000013261 -0.000165669 0.000061124 5 6 -0.001352450 -0.000415143 -0.000116490 6 1 -0.000066768 -0.000327883 0.000181949 7 1 -0.000523287 0.000111697 -0.000365185 8 6 0.001654252 -0.000520024 0.000480827 9 1 -0.000038298 -0.000144962 0.000339725 10 1 0.000566621 0.000727386 -0.000079708 11 6 0.000143781 0.000373990 -0.000679549 12 1 0.000020449 -0.000263131 -0.000120869 13 1 -0.000364609 -0.000136491 0.000306560 14 6 -0.000302300 0.000028890 -0.000060759 15 1 -0.000247030 -0.000023376 -0.000088146 16 1 0.000034597 0.000290681 0.000304676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654252 RMS 0.000422348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001925159 RMS 0.000263982 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 6 7 8 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08394 0.00120 0.01431 0.01753 0.02001 Eigenvalues --- 0.02204 0.02550 0.03326 0.03491 0.03862 Eigenvalues --- 0.04369 0.04458 0.05147 0.05856 0.06158 Eigenvalues --- 0.06535 0.07137 0.07183 0.07928 0.08260 Eigenvalues --- 0.09134 0.10638 0.11015 0.13527 0.13802 Eigenvalues --- 0.14390 0.21513 0.24478 0.36697 0.37082 Eigenvalues --- 0.37653 0.37886 0.39776 0.39810 0.40114 Eigenvalues --- 0.40218 0.40352 0.40527 0.42826 0.46354 Eigenvalues --- 0.50265 0.74829 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D15 1 -0.61117 -0.57260 -0.16750 -0.16450 0.15714 D21 D12 D17 A23 R8 1 0.15572 0.15177 -0.14570 0.13212 0.13167 RFO step: Lambda0=6.352306149D-06 Lambda=-6.81922893D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06358022 RMS(Int)= 0.00222572 Iteration 2 RMS(Cart)= 0.00272947 RMS(Int)= 0.00068964 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00068964 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03056 0.00003 0.00000 0.00006 0.00006 2.03062 R2 2.63382 0.00029 0.00000 0.00429 0.00471 2.63853 R3 2.58937 0.00013 0.00000 -0.00050 -0.00041 2.58896 R4 2.03022 0.00001 0.00000 0.00050 0.00050 2.03072 R5 2.59058 0.00009 0.00000 -0.00364 -0.00329 2.58729 R6 2.02907 -0.00001 0.00000 -0.00007 -0.00007 2.02900 R7 2.02377 0.00008 0.00000 -0.00008 -0.00008 2.02369 R8 2.59805 0.00193 0.00000 0.00819 0.00777 2.60582 R9 4.14656 -0.00033 0.00000 0.04497 0.04485 4.19141 R10 2.02305 0.00006 0.00000 0.00095 0.00095 2.02401 R11 2.02924 0.00005 0.00000 0.00013 0.00013 2.02937 R12 4.19570 -0.00044 0.00000 -0.02105 -0.02120 4.17451 R13 2.03019 -0.00003 0.00000 -0.00021 -0.00021 2.02998 R14 2.02352 -0.00003 0.00000 -0.00028 -0.00028 2.02324 R15 2.02369 -0.00001 0.00000 -0.00066 -0.00066 2.02303 R16 2.03026 -0.00001 0.00000 -0.00066 -0.00066 2.02960 A1 2.06344 -0.00008 0.00000 -0.00199 -0.00191 2.06153 A2 2.07373 -0.00004 0.00000 0.00155 0.00176 2.07549 A3 2.12273 0.00014 0.00000 -0.00053 -0.00093 2.12180 A4 2.06628 -0.00016 0.00000 -0.00482 -0.00488 2.06140 A5 2.11552 0.00032 0.00000 0.00896 0.00882 2.12434 A6 2.07683 -0.00013 0.00000 -0.00252 -0.00246 2.07437 A7 2.01112 -0.00020 0.00000 -0.00744 -0.00762 2.00349 A8 2.09104 0.00023 0.00000 0.00616 0.00615 2.09719 A9 1.57322 -0.00008 0.00000 0.01077 0.01215 1.58537 A10 2.08859 0.00002 0.00000 0.01009 0.01034 2.09893 A11 1.62963 -0.00012 0.00000 -0.04108 -0.03978 1.58985 A12 1.90033 0.00004 0.00000 0.00839 0.00511 1.90544 A13 2.09894 0.00000 0.00000 -0.00542 -0.00527 2.09367 A14 2.08353 0.00019 0.00000 0.01494 0.01524 2.09876 A15 1.90541 -0.00009 0.00000 0.00321 -0.00007 1.90534 A16 2.01332 -0.00020 0.00000 -0.01122 -0.01131 2.00201 A17 1.58037 0.00000 0.00000 0.01609 0.01758 1.59795 A18 1.60594 0.00008 0.00000 -0.01779 -0.01651 1.58943 A19 1.78429 -0.00019 0.00000 -0.01850 -0.01988 1.76441 A20 2.09065 0.00001 0.00000 0.00074 0.00096 2.09161 A21 2.11304 -0.00012 0.00000 -0.00453 -0.00449 2.10855 A22 1.80520 0.00010 0.00000 0.00001 0.00094 1.80614 A23 1.48693 0.00022 0.00000 0.01912 0.01913 1.50607 A24 2.00017 0.00006 0.00000 0.00431 0.00422 2.00438 A25 1.76615 -0.00026 0.00000 0.00387 0.00251 1.76865 A26 2.10513 -0.00005 0.00000 0.00266 0.00271 2.10784 A27 2.09657 0.00007 0.00000 -0.00167 -0.00156 2.09502 A28 1.51193 0.00012 0.00000 -0.01839 -0.01837 1.49356 A29 1.80644 0.00006 0.00000 -0.00332 -0.00232 1.80412 A30 1.99908 0.00003 0.00000 0.00653 0.00639 2.00547 D1 -0.00790 0.00000 0.00000 0.00495 0.00495 -0.00295 D2 2.89502 0.00011 0.00000 0.01227 0.01178 2.90680 D3 -2.91652 -0.00009 0.00000 0.00953 0.00999 -2.90654 D4 -0.01360 0.00002 0.00000 0.01685 0.01682 0.00321 D5 -1.89895 0.00006 0.00000 0.03118 0.03064 -1.86831 D6 0.08110 0.00005 0.00000 0.01828 0.01813 0.09922 D7 2.78288 -0.00007 0.00000 0.02074 0.02100 2.80388 D8 1.00834 0.00015 0.00000 0.02612 0.02509 1.03343 D9 2.98839 0.00014 0.00000 0.01321 0.01257 3.00096 D10 -0.59301 0.00002 0.00000 0.01568 0.01545 -0.57757 D11 -1.03866 -0.00004 0.00000 0.01303 0.01405 -1.02461 D12 0.57956 -0.00007 0.00000 -0.00582 -0.00559 0.57397 D13 -3.01006 0.00004 0.00000 0.01516 0.01586 -2.99420 D14 1.86285 0.00007 0.00000 0.02010 0.02062 1.88348 D15 -2.80211 0.00004 0.00000 0.00125 0.00098 -2.80113 D16 -0.10855 0.00015 0.00000 0.02223 0.02244 -0.08611 D17 2.62002 0.00019 0.00000 0.09035 0.09116 2.71117 D18 -0.06457 0.00026 0.00000 0.09739 0.09737 0.03281 D19 -1.87611 0.00012 0.00000 0.11009 0.11060 -1.76551 D20 -0.05178 0.00012 0.00000 0.07127 0.07127 0.01949 D21 -2.73637 0.00018 0.00000 0.07831 0.07749 -2.65888 D22 1.73528 0.00005 0.00000 0.09101 0.09071 1.82599 D23 -1.89216 0.00023 0.00000 0.11210 0.11266 -1.77950 D24 1.70644 0.00029 0.00000 0.11913 0.11887 1.82532 D25 -0.10510 0.00016 0.00000 0.13183 0.13210 0.02700 D26 3.10159 -0.00010 0.00000 -0.10603 -0.10586 2.99573 D27 0.99749 -0.00006 0.00000 -0.10534 -0.10522 0.89228 D28 -0.99982 -0.00011 0.00000 -0.10756 -0.10745 -1.10728 D29 -1.16950 -0.00031 0.00000 -0.11402 -0.11402 -1.28352 D30 3.00959 -0.00027 0.00000 -0.11334 -0.11338 2.89621 D31 1.01227 -0.00032 0.00000 -0.11556 -0.11562 0.89665 D32 0.97668 -0.00032 0.00000 -0.11883 -0.11869 0.85799 D33 -1.12742 -0.00028 0.00000 -0.11814 -0.11804 -1.24546 D34 -3.12473 -0.00034 0.00000 -0.12036 -0.12028 3.03817 D35 -0.78611 -0.00010 0.00000 -0.12095 -0.12079 -0.90691 D36 -2.96872 -0.00007 0.00000 -0.11358 -0.11360 -3.08232 D37 1.32183 -0.00018 0.00000 -0.12229 -0.12235 1.19948 D38 1.35141 -0.00012 0.00000 -0.11935 -0.11909 1.23233 D39 -0.83120 -0.00009 0.00000 -0.11197 -0.11189 -0.94309 D40 -2.82383 -0.00021 0.00000 -0.12069 -0.12064 -2.94447 D41 -2.91776 -0.00032 0.00000 -0.13037 -0.13028 -3.04804 D42 1.18281 -0.00029 0.00000 -0.12299 -0.12309 1.05972 D43 -0.80982 -0.00040 0.00000 -0.13171 -0.13183 -0.94166 Item Value Threshold Converged? Maximum Force 0.001925 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.217556 0.001800 NO RMS Displacement 0.063520 0.001200 NO Predicted change in Energy=-4.586570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782300 0.930112 1.221757 2 1 0 -1.263668 1.284027 2.093789 3 6 0 -3.177956 0.902798 1.252062 4 1 0 -3.671533 1.234334 2.147187 5 6 0 -3.247617 2.453447 -1.109830 6 1 0 -3.780132 2.075787 -1.962259 7 1 0 -3.804772 3.132161 -0.496863 8 6 0 -1.869299 2.494425 -1.116374 9 1 0 -1.352078 3.195246 -0.493077 10 1 0 -1.322744 2.177341 -1.984697 11 6 0 -1.087414 0.788777 0.049532 12 1 0 -0.024364 0.942725 0.036430 13 1 0 -1.461794 0.168183 -0.738505 14 6 0 -3.919356 0.729986 0.114085 15 1 0 -3.555629 0.123680 -0.689751 16 1 0 -4.986439 0.847974 0.144592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074558 0.000000 3 C 1.396252 2.125638 0.000000 4 H 2.125600 2.408969 1.074609 0.000000 5 C 3.147062 3.945474 2.826287 3.503441 0.000000 6 H 3.929614 4.838492 3.474245 4.196116 1.073702 7 H 3.448633 4.072381 2.902016 3.257377 1.070889 8 C 2.814515 3.483819 3.139323 3.935315 1.378943 9 H 2.873426 3.217522 3.410961 4.024430 2.126903 10 H 3.471040 4.175589 3.942446 4.845466 2.132314 11 C 1.370019 2.110764 2.414425 3.358028 2.963398 12 H 2.120259 2.425920 3.380015 4.224000 3.739727 13 H 2.127413 3.050615 2.728961 3.787723 2.923949 14 C 2.415367 3.358402 1.369134 2.109333 2.217999 15 H 2.729265 3.787820 2.126099 3.048803 2.387290 16 H 3.381352 4.224753 2.121345 2.426652 2.678548 6 7 8 9 10 6 H 0.000000 7 H 1.806632 0.000000 8 C 2.131212 2.129920 0.000000 9 H 3.050759 2.453508 1.071058 0.000000 10 H 2.459588 3.047260 1.073895 1.806079 0.000000 11 C 3.599227 3.629605 2.209053 2.481041 2.474183 12 H 4.402771 4.401082 2.672175 2.667781 2.700930 13 H 3.242101 3.785909 2.391703 3.038977 2.368342 14 C 2.478259 2.481296 2.971533 3.610688 3.638972 15 H 2.341026 3.024936 2.940433 3.785345 3.298513 16 H 2.720574 2.650531 3.743981 4.373201 4.441143 11 12 13 14 15 11 C 0.000000 12 H 1.074219 0.000000 13 H 1.070654 1.807386 0.000000 14 C 2.833288 3.901571 2.661231 0.000000 15 H 2.661011 3.697027 2.094876 1.070541 0.000000 16 H 3.900633 4.964158 3.696634 1.074019 1.807746 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 -1.285592 0.706708 -0.289116 2 1 0 -1.811222 1.219862 -1.073374 3 6 0 -1.294195 -0.689504 -0.295337 4 1 0 -1.828444 -1.189028 -1.082634 5 6 0 1.531086 -0.695279 -0.220156 6 1 0 2.027390 -1.223057 0.572289 7 1 0 1.428035 -1.247542 -1.131851 8 6 0 1.528379 0.683534 -0.238859 9 1 0 1.404939 1.205622 -1.165873 10 1 0 2.047668 1.235927 0.521700 11 6 0 -0.419937 1.415138 0.501909 12 1 0 -0.345588 2.481094 0.391652 13 1 0 -0.118747 1.039753 1.458294 14 6 0 -0.441826 -1.418043 0.490302 15 1 0 -0.136365 -1.055032 1.449976 16 1 0 -0.375166 -2.482917 0.367357 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4240761 3.6291225 2.3525222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4141958223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001774 0.001096 0.008373 Ang= -0.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724141. 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(RHF) = -231.603126733 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0019 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 -0.000689689 -0.000198616 -0.000525248 2 1 0.000107141 -0.000258983 -0.000031829 3 6 0.000281831 -0.000173243 0.000466558 4 1 -0.000002267 0.000036788 -0.000037904 5 6 0.003329893 0.000388719 -0.000372871 6 1 0.000960779 0.000232363 -0.000741650 7 1 0.000822091 0.000019534 0.000457465 8 6 -0.003584194 0.001171694 -0.000241051 9 1 -0.000721340 0.000457890 -0.000158636 10 1 -0.000957466 -0.001099955 -0.000063202 11 6 -0.000741144 -0.000305019 0.001596014 12 1 0.000021937 0.000034873 -0.000355688 13 1 0.000100639 0.000108538 -0.000279059 14 6 0.001409196 -0.000052621 0.000558676 15 1 -0.000247597 -0.000125099 -0.000206289 16 1 -0.000089809 -0.000236863 -0.000065290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003584194 RMS 0.000890469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005069315 RMS 0.000655531 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 6 7 8 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08466 0.00228 0.01512 0.01711 0.02003 Eigenvalues --- 0.02176 0.02670 0.03481 0.03538 0.03864 Eigenvalues --- 0.04353 0.04465 0.05175 0.05876 0.06280 Eigenvalues --- 0.06618 0.07144 0.07366 0.07939 0.08235 Eigenvalues --- 0.09127 0.10610 0.11004 0.13525 0.13827 Eigenvalues --- 0.14332 0.21577 0.24452 0.36698 0.37083 Eigenvalues --- 0.37653 0.37887 0.39779 0.39810 0.40119 Eigenvalues --- 0.40219 0.40368 0.40527 0.43031 0.46339 Eigenvalues --- 0.50326 0.74932 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D21 1 -0.60907 -0.56776 -0.16718 -0.16397 0.16127 D15 D12 D17 R8 A23 1 0.15769 0.15386 -0.15039 0.14095 0.13435 RFO step: Lambda0=2.322006419D-05 Lambda=-1.87280372D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01330732 RMS(Int)= 0.00011721 Iteration 2 RMS(Cart)= 0.00013386 RMS(Int)= 0.00002456 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 -0.00006 0.00000 -0.00018 -0.00018 2.03044 R2 2.63853 -0.00139 0.00000 -0.00299 -0.00297 2.63556 R3 2.58896 -0.00078 0.00000 -0.00009 -0.00009 2.58887 R4 2.03072 -0.00002 0.00000 -0.00027 -0.00027 2.03045 R5 2.58729 -0.00041 0.00000 0.00133 0.00136 2.58865 R6 2.02900 0.00003 0.00000 0.00012 0.00012 2.02912 R7 2.02369 -0.00015 0.00000 -0.00023 -0.00023 2.02346 R8 2.60582 -0.00507 0.00000 -0.00637 -0.00639 2.59943 R9 4.19141 0.00085 0.00000 -0.01443 -0.01444 4.17697 R10 2.02401 -0.00014 0.00000 -0.00049 -0.00049 2.02351 R11 2.02937 -0.00011 0.00000 -0.00024 -0.00024 2.02912 R12 4.17451 0.00074 0.00000 0.00004 0.00003 4.17454 R13 2.02998 0.00003 0.00000 0.00015 0.00015 2.03013 R14 2.02324 0.00011 0.00000 0.00023 0.00023 2.02347 R15 2.02303 0.00014 0.00000 0.00054 0.00054 2.02357 R16 2.02960 0.00006 0.00000 0.00055 0.00055 2.03015 A1 2.06153 0.00032 0.00000 0.00273 0.00273 2.06425 A2 2.07549 0.00011 0.00000 0.00001 0.00001 2.07550 A3 2.12180 -0.00045 0.00000 -0.00166 -0.00168 2.12013 A4 2.06140 0.00041 0.00000 0.00280 0.00280 2.06419 A5 2.12434 -0.00085 0.00000 -0.00421 -0.00419 2.12015 A6 2.07437 0.00041 0.00000 0.00133 0.00133 2.07570 A7 2.00349 0.00064 0.00000 0.00684 0.00678 2.01028 A8 2.09719 -0.00066 0.00000 -0.00673 -0.00675 2.09044 A9 1.58537 0.00042 0.00000 0.00345 0.00351 1.58888 A10 2.09893 -0.00015 0.00000 -0.00511 -0.00512 2.09381 A11 1.58985 0.00025 0.00000 0.00984 0.00988 1.59973 A12 1.90544 -0.00012 0.00000 0.00007 -0.00003 1.90541 A13 2.09367 -0.00008 0.00000 -0.00022 -0.00022 2.09345 A14 2.09876 -0.00062 0.00000 -0.00872 -0.00871 2.09005 A15 1.90534 0.00004 0.00000 -0.00064 -0.00075 1.90459 A16 2.00201 0.00063 0.00000 0.00845 0.00844 2.01045 A17 1.59795 0.00030 0.00000 0.00446 0.00452 1.60247 A18 1.58943 -0.00007 0.00000 -0.00103 -0.00102 1.58841 A19 1.76441 0.00075 0.00000 0.00909 0.00904 1.77345 A20 2.09161 -0.00006 0.00000 0.00177 0.00177 2.09338 A21 2.10855 0.00018 0.00000 0.00049 0.00050 2.10905 A22 1.80614 -0.00028 0.00000 -0.00007 -0.00007 1.80607 A23 1.50607 -0.00055 0.00000 -0.00693 -0.00693 1.49914 A24 2.00438 -0.00010 0.00000 -0.00364 -0.00364 2.00074 A25 1.76865 0.00080 0.00000 0.00466 0.00462 1.77327 A26 2.10784 0.00026 0.00000 0.00097 0.00095 2.10879 A27 2.09502 -0.00029 0.00000 -0.00106 -0.00108 2.09394 A28 1.49356 -0.00035 0.00000 0.00473 0.00473 1.49829 A29 1.80412 -0.00013 0.00000 0.00133 0.00136 1.80548 A30 2.00547 -0.00010 0.00000 -0.00436 -0.00437 2.00109 D1 -0.00295 0.00007 0.00000 0.00361 0.00361 0.00066 D2 2.90680 -0.00002 0.00000 0.00348 0.00347 2.91027 D3 -2.90654 0.00013 0.00000 -0.00160 -0.00159 -2.90812 D4 0.00321 0.00004 0.00000 -0.00172 -0.00173 0.00148 D5 -1.86831 -0.00022 0.00000 -0.01312 -0.01314 -1.88145 D6 0.09922 -0.00007 0.00000 -0.00601 -0.00600 0.09322 D7 2.80388 -0.00006 0.00000 -0.01051 -0.01050 2.79338 D8 1.03343 -0.00026 0.00000 -0.00752 -0.00755 1.02588 D9 3.00096 -0.00011 0.00000 -0.00040 -0.00041 3.00055 D10 -0.57757 -0.00010 0.00000 -0.00491 -0.00491 -0.58248 D11 -1.02461 0.00015 0.00000 -0.00125 -0.00122 -1.02583 D12 0.57397 0.00027 0.00000 0.00737 0.00738 0.58135 D13 -2.99420 -0.00012 0.00000 -0.00573 -0.00571 -2.99991 D14 1.88348 0.00006 0.00000 -0.00120 -0.00118 1.88229 D15 -2.80113 0.00018 0.00000 0.00742 0.00741 -2.79371 D16 -0.08611 -0.00021 0.00000 -0.00568 -0.00567 -0.09178 D17 2.71117 -0.00047 0.00000 -0.03000 -0.02997 2.68120 D18 0.03281 -0.00048 0.00000 -0.03096 -0.03095 0.00186 D19 -1.76551 -0.00011 0.00000 -0.02494 -0.02491 -1.79042 D20 0.01949 -0.00020 0.00000 -0.01900 -0.01901 0.00048 D21 -2.65888 -0.00020 0.00000 -0.01996 -0.01998 -2.67887 D22 1.82599 0.00016 0.00000 -0.01393 -0.01395 1.81204 D23 -1.77950 -0.00036 0.00000 -0.02891 -0.02888 -1.80838 D24 1.82532 -0.00036 0.00000 -0.02987 -0.02986 1.79546 D25 0.02700 0.00001 0.00000 -0.02384 -0.02382 0.00318 D26 2.99573 -0.00024 0.00000 0.01547 0.01547 3.01120 D27 0.89228 -0.00047 0.00000 0.01346 0.01345 0.90573 D28 -1.10728 -0.00028 0.00000 0.01684 0.01684 -1.09044 D29 -1.28352 0.00042 0.00000 0.02265 0.02267 -1.26086 D30 2.89621 0.00019 0.00000 0.02065 0.02065 2.91686 D31 0.89665 0.00038 0.00000 0.02403 0.02403 0.92069 D32 0.85799 0.00033 0.00000 0.02131 0.02132 0.87932 D33 -1.24546 0.00011 0.00000 0.01930 0.01930 -1.22616 D34 3.03817 0.00030 0.00000 0.02268 0.02269 3.06086 D35 -0.90691 -0.00031 0.00000 0.02207 0.02209 -0.88481 D36 -3.08232 -0.00044 0.00000 0.01626 0.01627 -3.06606 D37 1.19948 -0.00020 0.00000 0.02163 0.02163 1.22111 D38 1.23233 -0.00025 0.00000 0.02359 0.02361 1.25594 D39 -0.94309 -0.00039 0.00000 0.01778 0.01778 -0.92531 D40 -2.94447 -0.00014 0.00000 0.02315 0.02314 -2.92133 D41 -3.04804 0.00038 0.00000 0.03215 0.03217 -3.01588 D42 1.05972 0.00025 0.00000 0.02634 0.02634 1.08606 D43 -0.94166 0.00049 0.00000 0.03171 0.03170 -0.90996 Item Value Threshold Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.051595 0.001800 NO RMS Displacement 0.013301 0.001200 NO Predicted change in Energy=-8.351365D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785669 0.930433 1.228167 2 1 0 -1.268234 1.276739 2.103841 3 6 0 -3.179774 0.899523 1.253574 4 1 0 -3.679772 1.223870 2.147600 5 6 0 -3.247302 2.457166 -1.102090 6 1 0 -3.785865 2.090828 -1.955739 7 1 0 -3.788626 3.141133 -0.481041 8 6 0 -1.872317 2.490090 -1.124491 9 1 0 -1.344720 3.199523 -0.520380 10 1 0 -1.345334 2.150788 -1.996348 11 6 0 -1.088456 0.795806 0.056591 12 1 0 -0.025685 0.952253 0.044074 13 1 0 -1.457435 0.174319 -0.733453 14 6 0 -3.912462 0.731488 0.108398 15 1 0 -3.544587 0.125883 -0.694463 16 1 0 -4.980858 0.841161 0.133837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074464 0.000000 3 C 1.394679 2.125849 0.000000 4 H 2.125815 2.412515 1.074468 0.000000 5 C 3.146011 3.948179 2.824884 3.502648 0.000000 6 H 3.935042 4.845761 3.476527 4.195267 1.073764 7 H 3.438085 4.063245 2.899035 3.255381 1.070769 8 C 2.824011 3.501324 3.145559 3.946744 1.375561 9 H 2.898383 3.254149 3.435744 4.058792 2.123511 10 H 3.475725 4.193025 3.936093 4.845729 2.123922 11 C 1.369971 2.110651 2.411874 3.357153 2.960282 12 H 2.121342 2.427314 3.378453 4.225038 3.735943 13 H 2.127768 3.049813 2.727755 3.786926 2.924194 14 C 2.411785 3.357236 1.369852 2.110670 2.210359 15 H 2.727196 3.786391 2.127547 3.049783 2.385250 16 H 3.378573 4.225426 2.121584 2.427866 2.672865 6 7 8 9 10 6 H 0.000000 7 H 1.810493 0.000000 8 C 2.124158 2.123706 0.000000 9 H 3.041159 2.444920 1.070797 0.000000 10 H 2.441605 3.040825 1.073765 1.810616 0.000000 11 C 3.605907 3.616700 2.209070 2.485240 2.473160 12 H 4.408464 4.384822 2.672178 2.666211 2.709480 13 H 3.254009 3.781554 2.384918 3.034792 2.348170 14 C 2.474772 2.483781 2.962244 3.616609 3.610335 15 H 2.347347 3.032629 2.927607 3.783779 3.260653 16 H 2.712195 2.662586 3.737028 4.383077 4.412465 11 12 13 14 15 11 C 0.000000 12 H 1.074297 0.000000 13 H 1.070776 1.805446 0.000000 14 C 2.825213 3.893572 2.654488 0.000000 15 H 2.654328 3.689308 2.088078 1.070829 0.000000 16 H 3.893432 4.957230 3.689360 1.074312 1.805707 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 -1.292739 0.699552 -0.289873 2 1 0 -1.828394 1.210026 -1.068950 3 6 0 -1.295006 -0.695125 -0.291050 4 1 0 -1.831817 -1.202485 -1.071371 5 6 0 1.529195 -0.689830 -0.229155 6 1 0 2.035894 -1.222225 0.553649 7 1 0 1.422534 -1.226138 -1.149776 8 6 0 1.530635 0.685728 -0.231511 9 1 0 1.424628 1.218777 -1.154131 10 1 0 2.040014 1.219372 0.548699 11 6 0 -0.424976 1.412766 0.494431 12 1 0 -0.353200 2.478775 0.382234 13 1 0 -0.120246 1.043254 1.452116 14 6 0 -0.430818 -1.412440 0.493254 15 1 0 -0.125650 -1.044817 1.451586 16 1 0 -0.361507 -2.478447 0.379368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456010 3.6236520 2.3541672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5515276294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000258 -0.000621 -0.001691 Ang= 0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603207974 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0018 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 -0.000135872 0.000012552 -0.000018021 2 1 -0.000004214 0.000038081 -0.000012778 3 6 0.000134696 -0.000079820 0.000024071 4 1 -0.000006382 0.000021355 -0.000011168 5 6 -0.000223373 0.000124214 0.000022468 6 1 0.000001584 0.000005527 0.000009845 7 1 -0.000033571 0.000023964 -0.000032164 8 6 0.000095245 0.000078206 -0.000077141 9 1 0.000066318 -0.000031044 -0.000016413 10 1 0.000038835 -0.000013734 0.000035076 11 6 0.000083329 -0.000164741 0.000105698 12 1 0.000003223 0.000052720 -0.000028104 13 1 -0.000038582 0.000006705 0.000005113 14 6 0.000004617 -0.000097552 -0.000042139 15 1 -0.000009070 0.000008451 0.000037032 16 1 0.000023216 0.000015116 -0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223373 RMS 0.000065936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216625 RMS 0.000037862 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 6 7 8 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08456 0.00203 0.01401 0.01856 0.01988 Eigenvalues --- 0.02128 0.02592 0.03452 0.03558 0.03854 Eigenvalues --- 0.04316 0.04460 0.05198 0.05832 0.06312 Eigenvalues --- 0.06630 0.07141 0.07362 0.07907 0.08157 Eigenvalues --- 0.09151 0.10577 0.10985 0.13529 0.13837 Eigenvalues --- 0.14370 0.21601 0.24469 0.36698 0.37083 Eigenvalues --- 0.37652 0.37888 0.39779 0.39810 0.40119 Eigenvalues --- 0.40220 0.40373 0.40527 0.43136 0.46342 Eigenvalues --- 0.50405 0.74712 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D21 D7 1 -0.60737 -0.56720 -0.16585 0.16004 -0.15930 D15 D17 D12 R8 A23 1 0.15817 -0.15647 0.15439 0.14060 0.13585 RFO step: Lambda0=8.045803324D-08 Lambda=-1.51196159D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218961 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00002 0.00002 2.03046 R2 2.63556 -0.00011 0.00000 -0.00045 -0.00045 2.63511 R3 2.58887 -0.00002 0.00000 0.00014 0.00014 2.58901 R4 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R5 2.58865 0.00002 0.00000 0.00030 0.00030 2.58895 R6 2.02912 -0.00001 0.00000 -0.00001 -0.00001 2.02911 R7 2.02346 0.00001 0.00000 0.00007 0.00007 2.02353 R8 2.59943 0.00022 0.00000 0.00076 0.00076 2.60020 R9 4.17697 0.00009 0.00000 -0.00187 -0.00187 4.17510 R10 2.02351 0.00000 0.00000 0.00001 0.00001 2.02352 R11 2.02912 -0.00001 0.00000 0.00000 0.00000 2.02912 R12 4.17454 0.00008 0.00000 0.00102 0.00102 4.17555 R13 2.03013 0.00001 0.00000 -0.00002 -0.00002 2.03011 R14 2.02347 0.00001 0.00000 0.00000 0.00000 2.02348 R15 2.02357 -0.00004 0.00000 -0.00009 -0.00009 2.02348 R16 2.03015 -0.00002 0.00000 -0.00003 -0.00003 2.03013 A1 2.06425 0.00000 0.00000 -0.00013 -0.00013 2.06412 A2 2.07550 0.00000 0.00000 -0.00006 -0.00005 2.07545 A3 2.12013 0.00000 0.00000 0.00002 0.00002 2.12015 A4 2.06419 0.00000 0.00000 0.00015 0.00015 2.06435 A5 2.12015 0.00003 0.00000 -0.00005 -0.00005 2.12010 A6 2.07570 -0.00003 0.00000 -0.00029 -0.00029 2.07541 A7 2.01028 -0.00002 0.00000 0.00003 0.00003 2.01031 A8 2.09044 0.00000 0.00000 -0.00054 -0.00054 2.08990 A9 1.58888 0.00002 0.00000 -0.00052 -0.00052 1.58836 A10 2.09381 0.00003 0.00000 0.00015 0.00015 2.09396 A11 1.59973 0.00006 0.00000 0.00221 0.00221 1.60194 A12 1.90541 -0.00010 0.00000 -0.00080 -0.00080 1.90461 A13 2.09345 0.00003 0.00000 0.00077 0.00077 2.09422 A14 2.09005 0.00002 0.00000 -0.00001 -0.00001 2.09004 A15 1.90459 0.00002 0.00000 0.00061 0.00061 1.90520 A16 2.01045 -0.00004 0.00000 -0.00070 -0.00070 2.00974 A17 1.60247 -0.00004 0.00000 -0.00140 -0.00140 1.60107 A18 1.58841 -0.00002 0.00000 0.00049 0.00049 1.58890 A19 1.77345 -0.00001 0.00000 -0.00019 -0.00019 1.77326 A20 2.09338 0.00004 0.00000 0.00006 0.00006 2.09343 A21 2.10905 -0.00003 0.00000 -0.00033 -0.00033 2.10873 A22 1.80607 -0.00006 0.00000 -0.00062 -0.00062 1.80545 A23 1.49914 0.00002 0.00000 0.00030 0.00030 1.49944 A24 2.00074 0.00001 0.00000 0.00050 0.00050 2.00124 A25 1.77327 0.00002 0.00000 -0.00026 -0.00026 1.77301 A26 2.10879 -0.00001 0.00000 0.00021 0.00021 2.10899 A27 2.09394 0.00000 0.00000 -0.00038 -0.00038 2.09355 A28 1.49829 0.00003 0.00000 0.00150 0.00150 1.49978 A29 1.80548 -0.00004 0.00000 -0.00044 -0.00044 1.80504 A30 2.00109 0.00000 0.00000 -0.00010 -0.00010 2.00100 D1 0.00066 -0.00001 0.00000 -0.00125 -0.00125 -0.00059 D2 2.91027 -0.00003 0.00000 -0.00222 -0.00222 2.90805 D3 -2.90812 -0.00002 0.00000 -0.00043 -0.00043 -2.90856 D4 0.00148 -0.00004 0.00000 -0.00140 -0.00140 0.00008 D5 -1.88145 0.00003 0.00000 0.00069 0.00068 -1.88077 D6 0.09322 -0.00003 0.00000 -0.00020 -0.00020 0.09302 D7 2.79338 0.00002 0.00000 0.00052 0.00052 2.79390 D8 1.02588 0.00004 0.00000 -0.00015 -0.00015 1.02573 D9 3.00055 -0.00002 0.00000 -0.00103 -0.00103 2.99952 D10 -0.58248 0.00003 0.00000 -0.00031 -0.00031 -0.58279 D11 -1.02583 -0.00004 0.00000 -0.00081 -0.00081 -1.02664 D12 0.58135 0.00001 0.00000 0.00085 0.00085 0.58220 D13 -2.99991 0.00000 0.00000 0.00011 0.00011 -2.99980 D14 1.88229 -0.00005 0.00000 -0.00173 -0.00173 1.88056 D15 -2.79371 -0.00001 0.00000 -0.00007 -0.00007 -2.79378 D16 -0.09178 -0.00001 0.00000 -0.00081 -0.00081 -0.09259 D17 2.68120 0.00002 0.00000 -0.00227 -0.00227 2.67893 D18 0.00186 0.00000 0.00000 -0.00222 -0.00222 -0.00036 D19 -1.79042 0.00001 0.00000 -0.00323 -0.00323 -1.79365 D20 0.00048 0.00002 0.00000 -0.00140 -0.00140 -0.00092 D21 -2.67887 -0.00001 0.00000 -0.00135 -0.00135 -2.68022 D22 1.81204 0.00000 0.00000 -0.00236 -0.00236 1.80968 D23 -1.80838 -0.00001 0.00000 -0.00372 -0.00372 -1.81210 D24 1.79546 -0.00004 0.00000 -0.00366 -0.00366 1.79180 D25 0.00318 -0.00003 0.00000 -0.00468 -0.00468 -0.00149 D26 3.01120 0.00000 0.00000 0.00336 0.00336 3.01456 D27 0.90573 0.00000 0.00000 0.00287 0.00287 0.90860 D28 -1.09044 -0.00001 0.00000 0.00264 0.00264 -1.08780 D29 -1.26086 -0.00001 0.00000 0.00344 0.00344 -1.25741 D30 2.91686 -0.00001 0.00000 0.00295 0.00295 2.91981 D31 0.92069 -0.00002 0.00000 0.00272 0.00272 0.92341 D32 0.87932 0.00002 0.00000 0.00436 0.00436 0.88367 D33 -1.22616 0.00002 0.00000 0.00386 0.00386 -1.22229 D34 3.06086 0.00001 0.00000 0.00363 0.00363 3.06449 D35 -0.88481 0.00001 0.00000 0.00393 0.00393 -0.88088 D36 -3.06606 0.00000 0.00000 0.00421 0.00421 -3.06185 D37 1.22111 -0.00001 0.00000 0.00365 0.00365 1.22476 D38 1.25594 0.00004 0.00000 0.00432 0.00432 1.26026 D39 -0.92531 0.00003 0.00000 0.00460 0.00460 -0.92071 D40 -2.92133 0.00001 0.00000 0.00404 0.00404 -2.91729 D41 -3.01588 0.00000 0.00000 0.00359 0.00359 -3.01229 D42 1.08606 -0.00001 0.00000 0.00387 0.00387 1.08993 D43 -0.90996 -0.00003 0.00000 0.00331 0.00331 -0.90665 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006104 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-7.157078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786041 0.930740 1.228559 2 1 0 -1.269656 1.278806 2.104170 3 6 0 -3.179901 0.898801 1.252948 4 1 0 -3.680940 1.222992 2.146447 5 6 0 -3.248095 2.458368 -1.100169 6 1 0 -3.788569 2.093863 -1.953386 7 1 0 -3.787129 3.143015 -0.477811 8 6 0 -1.872702 2.488981 -1.125425 9 1 0 -1.341970 3.197899 -0.523448 10 1 0 -1.348083 2.147898 -1.998011 11 6 0 -1.087795 0.795802 0.057548 12 1 0 -0.025283 0.953961 0.045481 13 1 0 -1.455836 0.173167 -0.732032 14 6 0 -3.911676 0.730999 0.106964 15 1 0 -3.543289 0.125664 -0.695799 16 1 0 -4.980130 0.840048 0.132044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074476 0.000000 3 C 1.394439 2.125563 0.000000 4 H 2.125693 2.412300 1.074467 0.000000 5 C 3.145509 3.946312 2.823838 3.500575 0.000000 6 H 3.935448 4.844895 3.475519 4.192688 1.073758 7 H 3.436599 4.059503 2.898405 3.253382 1.070807 8 C 2.824335 3.501211 3.145489 3.946847 1.375965 9 H 2.899437 3.254616 3.437940 4.061943 2.124342 10 H 3.476210 4.193968 3.935040 4.845019 2.124278 11 C 1.370045 2.110694 2.411742 3.357141 2.961644 12 H 2.121433 2.427383 3.378259 4.224957 3.736613 13 H 2.127644 3.049778 2.727470 3.786669 2.927433 14 C 2.411679 3.356962 1.370012 2.110637 2.209370 15 H 2.727494 3.786683 2.127771 3.049826 2.385826 16 H 3.378279 4.224855 2.121485 2.427418 2.671564 6 7 8 9 10 6 H 0.000000 7 H 1.810537 0.000000 8 C 2.124190 2.124192 0.000000 9 H 3.041294 2.446201 1.070803 0.000000 10 H 2.441492 3.041416 1.073764 1.810215 0.000000 11 C 3.608740 3.616963 2.209607 2.484398 2.474113 12 H 4.411029 4.383751 2.672128 2.663194 2.711300 13 H 3.259206 3.784118 2.385693 3.034053 2.348164 14 C 2.473378 2.485014 2.960861 3.617514 3.607011 15 H 2.348509 3.035026 2.925869 3.783403 3.256396 16 H 2.709408 2.664363 3.735815 4.384671 4.409010 11 12 13 14 15 11 C 0.000000 12 H 1.074286 0.000000 13 H 1.070778 1.805727 0.000000 14 C 2.825057 3.893269 2.654475 0.000000 15 H 2.654443 3.689436 2.088308 1.070779 0.000000 16 H 3.893299 4.956912 3.689445 1.074297 1.805597 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 -1.294277 0.696334 -0.290746 2 1 0 -1.829787 1.204586 -1.071391 3 6 0 -1.293212 -0.698105 -0.290448 4 1 0 -1.828333 -1.207714 -1.070463 5 6 0 1.529978 -0.687223 -0.230904 6 1 0 2.038408 -1.220343 0.550273 7 1 0 1.423977 -1.221514 -1.152817 8 6 0 1.529390 0.688742 -0.229777 9 1 0 1.423799 1.224686 -1.150774 10 1 0 2.037046 1.221148 0.552398 11 6 0 -0.428957 1.412510 0.493687 12 1 0 -0.358902 2.478443 0.379805 13 1 0 -0.124704 1.044607 1.452146 14 6 0 -0.426857 -1.412546 0.494368 15 1 0 -0.122680 -1.043699 1.452489 16 1 0 -0.355218 -2.478467 0.381252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451987 3.6242073 2.3545427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5526298609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000092 0.000059 -0.001108 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603208457 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0018 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 -0.000046630 0.000059963 0.000007064 2 1 0.000009881 -0.000020100 0.000001596 3 6 0.000048587 -0.000044482 0.000014199 4 1 0.000007405 0.000008427 0.000001259 5 6 0.000086384 -0.000069714 0.000026272 6 1 -0.000021262 0.000015097 0.000005814 7 1 -0.000004621 -0.000003657 -0.000021883 8 6 0.000019839 0.000016972 0.000007681 9 1 -0.000034828 0.000007977 0.000014525 10 1 -0.000011022 -0.000011285 -0.000008790 11 6 -0.000027141 -0.000000626 0.000025621 12 1 0.000003502 0.000000848 -0.000035537 13 1 0.000000901 0.000000464 -0.000013776 14 6 -0.000052328 0.000043560 -0.000016485 15 1 0.000022800 0.000002413 -0.000000749 16 1 -0.000001467 -0.000005858 -0.000006811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086384 RMS 0.000027448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049535 RMS 0.000012389 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 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08467 0.00193 0.01333 0.01814 0.01964 Eigenvalues --- 0.02130 0.02577 0.03460 0.03569 0.03839 Eigenvalues --- 0.04297 0.04474 0.05187 0.05843 0.06318 Eigenvalues --- 0.06637 0.07141 0.07357 0.07862 0.08130 Eigenvalues --- 0.09170 0.10522 0.10981 0.13518 0.13839 Eigenvalues --- 0.14386 0.21608 0.24472 0.36698 0.37084 Eigenvalues --- 0.37652 0.37890 0.39780 0.39810 0.40120 Eigenvalues --- 0.40221 0.40376 0.40525 0.43212 0.46323 Eigenvalues --- 0.50467 0.74411 Eigenvectors required to have negative eigenvalues: R12 R9 D10 D7 D21 1 -0.60393 -0.56768 -0.16707 -0.16113 0.16032 D17 D15 D12 R8 A23 1 -0.16011 0.15680 0.15297 0.13990 0.13819 RFO step: Lambda0=1.186610579D-08 Lambda=-2.03118117D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050089 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03046 R2 2.63511 -0.00003 0.00000 0.00003 0.00003 2.63514 R3 2.58901 0.00001 0.00000 -0.00006 -0.00006 2.58895 R4 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R5 2.58895 0.00002 0.00000 0.00000 0.00000 2.58894 R6 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R7 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02351 R8 2.60020 -0.00005 0.00000 -0.00016 -0.00016 2.60004 R9 4.17510 -0.00002 0.00000 0.00053 0.00053 4.17564 R10 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R11 2.02912 0.00001 0.00000 0.00000 0.00000 2.02912 R12 4.17555 -0.00003 0.00000 -0.00032 -0.00032 4.17523 R13 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 R14 2.02348 0.00001 0.00000 0.00001 0.00001 2.02349 R15 2.02348 0.00001 0.00000 0.00001 0.00001 2.02349 R16 2.03013 0.00000 0.00000 -0.00002 -0.00002 2.03011 A1 2.06412 0.00001 0.00000 0.00011 0.00011 2.06424 A2 2.07545 -0.00001 0.00000 0.00000 0.00000 2.07545 A3 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A4 2.06435 -0.00001 0.00000 -0.00009 -0.00009 2.06425 A5 2.12010 -0.00001 0.00000 0.00000 0.00000 2.12010 A6 2.07541 0.00001 0.00000 0.00007 0.00007 2.07548 A7 2.01031 -0.00001 0.00000 -0.00022 -0.00022 2.01009 A8 2.08990 0.00001 0.00000 0.00025 0.00025 2.09016 A9 1.58836 -0.00001 0.00000 0.00004 0.00004 1.58840 A10 2.09396 0.00000 0.00000 -0.00002 -0.00002 2.09394 A11 1.60194 -0.00001 0.00000 -0.00042 -0.00042 1.60153 A12 1.90461 0.00003 0.00000 0.00028 0.00028 1.90489 A13 2.09422 -0.00001 0.00000 -0.00026 -0.00026 2.09395 A14 2.09004 -0.00001 0.00000 -0.00003 -0.00003 2.09001 A15 1.90520 -0.00002 0.00000 -0.00027 -0.00027 1.90493 A16 2.00974 0.00002 0.00000 0.00032 0.00032 2.01007 A17 1.60107 0.00002 0.00000 0.00045 0.00045 1.60152 A18 1.58890 0.00001 0.00000 -0.00018 -0.00018 1.58872 A19 1.77326 0.00001 0.00000 0.00006 0.00006 1.77332 A20 2.09343 0.00001 0.00000 0.00019 0.00019 2.09362 A21 2.10873 0.00001 0.00000 0.00007 0.00007 2.10880 A22 1.80545 -0.00002 0.00000 -0.00020 -0.00020 1.80525 A23 1.49944 -0.00001 0.00000 -0.00006 -0.00006 1.49937 A24 2.00124 -0.00001 0.00000 -0.00019 -0.00019 2.00105 A25 1.77301 0.00000 0.00000 0.00004 0.00004 1.77305 A26 2.10899 -0.00001 0.00000 -0.00022 -0.00022 2.10877 A27 2.09355 0.00001 0.00000 0.00022 0.00022 2.09377 A28 1.49978 -0.00001 0.00000 -0.00050 -0.00050 1.49928 A29 1.80504 0.00001 0.00000 0.00021 0.00021 1.80525 A30 2.00100 0.00000 0.00000 0.00009 0.00009 2.00108 D1 -0.00059 0.00001 0.00000 0.00057 0.00057 -0.00002 D2 2.90805 0.00000 0.00000 0.00048 0.00048 2.90853 D3 -2.90856 0.00000 0.00000 0.00012 0.00012 -2.90844 D4 0.00008 0.00000 0.00000 0.00003 0.00003 0.00011 D5 -1.88077 0.00000 0.00000 -0.00015 -0.00015 -1.88091 D6 0.09302 -0.00001 0.00000 -0.00026 -0.00026 0.09276 D7 2.79390 0.00000 0.00000 -0.00012 -0.00012 2.79378 D8 1.02573 0.00001 0.00000 0.00032 0.00032 1.02605 D9 2.99952 0.00000 0.00000 0.00020 0.00020 2.99972 D10 -0.58279 0.00001 0.00000 0.00035 0.00035 -0.58245 D11 -1.02664 0.00002 0.00000 0.00040 0.00040 -1.02623 D12 0.58220 0.00000 0.00000 -0.00022 -0.00022 0.58198 D13 -2.99980 0.00001 0.00000 0.00002 0.00002 -2.99978 D14 1.88056 0.00001 0.00000 0.00029 0.00029 1.88086 D15 -2.79378 -0.00001 0.00000 -0.00033 -0.00033 -2.79411 D16 -0.09259 0.00000 0.00000 -0.00009 -0.00009 -0.09269 D17 2.67893 -0.00001 0.00000 0.00042 0.00042 2.67936 D18 -0.00036 -0.00001 0.00000 0.00026 0.00026 -0.00010 D19 -1.79365 0.00000 0.00000 0.00068 0.00068 -1.79297 D20 -0.00092 0.00001 0.00000 0.00044 0.00044 -0.00048 D21 -2.68022 0.00000 0.00000 0.00028 0.00028 -2.67993 D22 1.80968 0.00001 0.00000 0.00070 0.00070 1.81038 D23 -1.81210 0.00000 0.00000 0.00078 0.00078 -1.81131 D24 1.79180 0.00000 0.00000 0.00062 0.00062 1.79242 D25 -0.00149 0.00001 0.00000 0.00104 0.00104 -0.00045 D26 3.01456 0.00000 0.00000 -0.00064 -0.00064 3.01392 D27 0.90860 0.00001 0.00000 -0.00032 -0.00032 0.90828 D28 -1.08780 0.00001 0.00000 -0.00030 -0.00030 -1.08810 D29 -1.25741 -0.00001 0.00000 -0.00088 -0.00088 -1.25829 D30 2.91981 0.00000 0.00000 -0.00055 -0.00055 2.91925 D31 0.92341 0.00000 0.00000 -0.00053 -0.00053 0.92288 D32 0.88367 -0.00001 0.00000 -0.00100 -0.00100 0.88267 D33 -1.22229 0.00001 0.00000 -0.00068 -0.00068 -1.22297 D34 3.06449 0.00000 0.00000 -0.00066 -0.00066 3.06383 D35 -0.88088 -0.00001 0.00000 -0.00096 -0.00096 -0.88184 D36 -3.06185 -0.00002 0.00000 -0.00111 -0.00111 -3.06296 D37 1.22476 0.00000 0.00000 -0.00090 -0.00090 1.22386 D38 1.26026 -0.00002 0.00000 -0.00112 -0.00112 1.25913 D39 -0.92071 -0.00002 0.00000 -0.00127 -0.00127 -0.92198 D40 -2.91729 -0.00001 0.00000 -0.00106 -0.00106 -2.91835 D41 -3.01229 0.00000 0.00000 -0.00079 -0.00079 -3.01308 D42 1.08993 -0.00001 0.00000 -0.00094 -0.00094 1.08899 D43 -0.90665 0.00001 0.00000 -0.00073 -0.00073 -0.90738 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001496 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-9.562628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,11) 1.37 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0745 -DE/DX = 0.0 ! ! R5 R(3,14) 1.37 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0738 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0708 -DE/DX = 0.0 ! ! R8 R(5,8) 1.376 -DE/DX = 0.0 ! ! R9 R(5,14) 2.2094 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0708 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0738 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2096 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2656 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.9144 -DE/DX = 0.0 ! ! A3 A(3,1,11) 121.4755 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2783 -DE/DX = 0.0 ! ! A5 A(1,3,14) 121.4726 -DE/DX = 0.0 ! ! A6 A(4,3,14) 118.9125 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1821 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.7427 -DE/DX = 0.0 ! ! A9 A(6,5,14) 91.0063 -DE/DX = 0.0 ! ! A10 A(7,5,8) 119.9751 -DE/DX = 0.0 ! ! A11 A(7,5,14) 91.7846 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.126 -DE/DX = 0.0 ! ! A13 A(5,8,9) 119.9897 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.7506 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.1597 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1498 -DE/DX = 0.0 ! ! A17 A(9,8,11) 91.7347 -DE/DX = 0.0 ! ! A18 A(10,8,11) 91.0373 -DE/DX = 0.0 ! ! A19 A(1,11,8) 101.6005 -DE/DX = 0.0 ! ! A20 A(1,11,12) 119.9449 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.8212 -DE/DX = 0.0 ! ! A22 A(8,11,12) 103.4446 -DE/DX = 0.0 ! ! A23 A(8,11,13) 85.9113 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6624 -DE/DX = 0.0 ! ! A25 A(3,14,5) 101.586 -DE/DX = 0.0 ! ! A26 A(3,14,15) 120.8363 -DE/DX = 0.0 ! ! A27 A(3,14,16) 119.9518 -DE/DX = 0.0 ! ! A28 A(5,14,15) 85.9312 -DE/DX = 0.0 ! ! A29 A(5,14,16) 103.4212 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6486 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0336 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 166.6191 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -166.648 -DE/DX = 0.0 ! ! D4 D(11,1,3,14) 0.0047 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) -107.76 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 5.3298 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) 160.0785 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) 58.7699 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 171.8598 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -33.3916 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) -58.822 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 33.3578 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -171.8757 -DE/DX = 0.0 ! ! D14 D(4,3,14,5) 107.7484 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -160.0718 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -5.3052 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 153.4914 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0206 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.7685 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) -0.053 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -153.565 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.6871 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) -103.8256 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) 102.6624 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0855 -DE/DX = 0.0 ! ! D26 D(6,5,14,3) 172.7216 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 52.0587 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.3266 -DE/DX = 0.0 ! ! D29 D(7,5,14,3) -72.0444 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 167.2926 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.9074 -DE/DX = 0.0 ! ! D32 D(8,5,14,3) 50.6308 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -70.0322 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.5825 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -50.4708 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.431 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 70.1734 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) 72.2074 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) -52.7527 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -167.1484 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -172.5913 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 62.4485 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -51.9471 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.786041 0.930740 1.228559 2 1 0 -1.269656 1.278806 2.104170 3 6 0 -3.179901 0.898801 1.252948 4 1 0 -3.680940 1.222992 2.146447 5 6 0 -3.248095 2.458368 -1.100169 6 1 0 -3.788569 2.093863 -1.953386 7 1 0 -3.787129 3.143015 -0.477811 8 6 0 -1.872702 2.488981 -1.125425 9 1 0 -1.341970 3.197899 -0.523448 10 1 0 -1.348083 2.147898 -1.998011 11 6 0 -1.087795 0.795802 0.057548 12 1 0 -0.025283 0.953961 0.045481 13 1 0 -1.455836 0.173167 -0.732032 14 6 0 -3.911676 0.730999 0.106964 15 1 0 -3.543289 0.125664 -0.695799 16 1 0 -4.980130 0.840048 0.132044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074476 0.000000 3 C 1.394439 2.125563 0.000000 4 H 2.125693 2.412300 1.074467 0.000000 5 C 3.145509 3.946312 2.823838 3.500575 0.000000 6 H 3.935448 4.844895 3.475519 4.192688 1.073758 7 H 3.436599 4.059503 2.898405 3.253382 1.070807 8 C 2.824335 3.501211 3.145489 3.946847 1.375965 9 H 2.899437 3.254616 3.437940 4.061943 2.124342 10 H 3.476210 4.193968 3.935040 4.845019 2.124278 11 C 1.370045 2.110694 2.411742 3.357141 2.961644 12 H 2.121433 2.427383 3.378259 4.224957 3.736613 13 H 2.127644 3.049778 2.727470 3.786669 2.927433 14 C 2.411679 3.356962 1.370012 2.110637 2.209370 15 H 2.727494 3.786683 2.127771 3.049826 2.385826 16 H 3.378279 4.224855 2.121485 2.427418 2.671564 6 7 8 9 10 6 H 0.000000 7 H 1.810537 0.000000 8 C 2.124190 2.124192 0.000000 9 H 3.041294 2.446201 1.070803 0.000000 10 H 2.441492 3.041416 1.073764 1.810215 0.000000 11 C 3.608740 3.616963 2.209607 2.484398 2.474113 12 H 4.411029 4.383751 2.672128 2.663194 2.711300 13 H 3.259206 3.784118 2.385693 3.034053 2.348164 14 C 2.473378 2.485014 2.960861 3.617514 3.607011 15 H 2.348509 3.035026 2.925869 3.783403 3.256396 16 H 2.709408 2.664363 3.735815 4.384671 4.409010 11 12 13 14 15 11 C 0.000000 12 H 1.074286 0.000000 13 H 1.070778 1.805727 0.000000 14 C 2.825057 3.893269 2.654475 0.000000 15 H 2.654443 3.689436 2.088308 1.070779 0.000000 16 H 3.893299 4.956912 3.689445 1.074297 1.805597 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 -1.294277 0.696334 -0.290746 2 1 0 -1.829787 1.204586 -1.071391 3 6 0 -1.293212 -0.698105 -0.290448 4 1 0 -1.828333 -1.207714 -1.070463 5 6 0 1.529978 -0.687223 -0.230904 6 1 0 2.038408 -1.220343 0.550273 7 1 0 1.423977 -1.221514 -1.152817 8 6 0 1.529390 0.688742 -0.229777 9 1 0 1.423799 1.224686 -1.150774 10 1 0 2.037046 1.221148 0.552398 11 6 0 -0.428957 1.412510 0.493687 12 1 0 -0.358902 2.478443 0.379805 13 1 0 -0.124704 1.044607 1.452146 14 6 0 -0.426857 -1.412546 0.494368 15 1 0 -0.122680 -1.043699 1.452489 16 1 0 -0.355218 -2.478467 0.381252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451987 3.6242073 2.3545427 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17188 -11.17140 -11.16237 -11.16214 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09751 -1.01487 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56717 -0.56498 -0.51452 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47757 -0.30293 -0.30085 Alpha virt. eigenvalues -- 0.14242 0.17294 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35651 0.39612 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44669 0.49572 0.53391 Alpha virt. eigenvalues -- 0.60225 0.66364 0.83947 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00718 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08580 1.08637 1.10663 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31989 1.32444 1.33317 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39955 1.42613 1.44076 Alpha virt. eigenvalues -- 1.47230 1.52594 1.57267 1.63116 1.67552 Alpha virt. eigenvalues -- 1.78625 1.88043 1.92914 2.21316 2.29883 Alpha virt. eigenvalues -- 2.77287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237704 0.406088 0.426787 -0.038904 -0.023501 0.000116 2 H 0.406088 0.451224 -0.038939 -0.001634 -0.000030 0.000001 3 C 0.426787 -0.038939 5.237818 0.406095 -0.028721 0.000490 4 H -0.038904 -0.001634 0.406095 0.451152 0.000679 -0.000006 5 C -0.023501 -0.000030 -0.028721 0.000679 5.343553 0.392406 6 H 0.000116 0.000001 0.000490 -0.000006 0.392406 0.478541 7 H 0.000719 0.000006 -0.003434 0.000067 0.396608 -0.024555 8 C -0.028674 0.000680 -0.023504 -0.000029 0.439404 -0.049511 9 H -0.003437 0.000067 0.000716 0.000006 -0.046115 0.002162 10 H 0.000492 -0.000007 0.000116 0.000001 -0.049504 -0.002415 11 C 0.464779 -0.039000 -0.101930 0.002419 -0.016134 0.001089 12 H -0.046132 -0.002549 0.003350 -0.000044 0.000407 -0.000009 13 H -0.053645 0.001903 0.000358 0.000042 -0.004663 0.000159 14 C -0.101941 0.002421 0.464764 -0.039003 0.057241 -0.010784 15 H 0.000361 0.000042 -0.053618 0.001903 -0.018152 -0.001610 16 H 0.003350 -0.000044 -0.046124 -0.002547 -0.005139 -0.000035 7 8 9 10 11 12 1 C 0.000719 -0.028674 -0.003437 0.000492 0.464779 -0.046132 2 H 0.000006 0.000680 0.000067 -0.000007 -0.039000 -0.002549 3 C -0.003434 -0.023504 0.000716 0.000116 -0.101930 0.003350 4 H 0.000067 -0.000029 0.000006 0.000001 0.002419 -0.000044 5 C 0.396608 0.439404 -0.046115 -0.049504 -0.016134 0.000407 6 H -0.024555 -0.049511 0.002162 -0.002415 0.001089 -0.000009 7 H 0.461710 -0.046137 -0.002515 0.002164 0.000840 -0.000011 8 C -0.046137 5.343520 0.396617 0.392389 0.057247 -0.005132 9 H -0.002515 0.396617 0.461745 -0.024599 -0.010076 -0.000223 10 H 0.002164 0.392389 -0.024599 0.478666 -0.010759 -0.000033 11 C 0.000840 0.057247 -0.010076 -0.010759 5.307951 0.391043 12 H -0.000011 -0.005132 -0.000223 -0.000033 0.391043 0.470345 13 H 0.000012 -0.018144 0.000589 -0.001608 0.400308 -0.024161 14 C -0.010059 -0.016174 0.000842 0.001089 -0.029672 0.000194 15 H 0.000591 -0.004682 0.000012 0.000161 -0.000045 -0.000035 16 H -0.000222 0.000408 -0.000011 -0.000009 0.000195 -0.000001 13 14 15 16 1 C -0.053645 -0.101941 0.000361 0.003350 2 H 0.001903 0.002421 0.000042 -0.000044 3 C 0.000358 0.464764 -0.053618 -0.046124 4 H 0.000042 -0.039003 0.001903 -0.002547 5 C -0.004663 0.057241 -0.018152 -0.005139 6 H 0.000159 -0.010784 -0.001610 -0.000035 7 H 0.000012 -0.010059 0.000591 -0.000222 8 C -0.018144 -0.016174 -0.004682 0.000408 9 H 0.000589 0.000842 0.000012 -0.000011 10 H -0.001608 0.001089 0.000161 -0.000009 11 C 0.400308 -0.029672 -0.000045 0.000195 12 H -0.024161 0.000194 -0.000035 -0.000001 13 H 0.464843 -0.000043 0.004261 -0.000035 14 C -0.000043 5.308008 0.400313 0.391025 15 H 0.004261 0.400313 0.464850 -0.024176 16 H -0.000035 0.391025 -0.024176 0.470358 Mulliken charges: 1 1 C -0.244162 2 H 0.219770 3 C -0.244224 4 H 0.219804 5 C -0.438337 6 H 0.213962 7 H 0.224216 8 C -0.438278 9 H 0.224220 10 H 0.213856 11 C -0.418255 12 H 0.212990 13 H 0.229826 14 C -0.418222 15 H 0.229827 16 H 0.213007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024392 3 C -0.024420 5 C -0.000159 8 C -0.000202 11 C 0.024561 14 C 0.024612 Electronic spatial extent (au): = 597.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5722 Y= -0.0005 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4382 YY= -35.8795 ZZ= -37.4480 XY= -0.0040 XZ= 3.1309 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8496 YY= 2.7090 ZZ= 1.1405 XY= -0.0040 XZ= 3.1309 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5973 YYY= 0.0030 ZZZ= 0.4250 XYY= 1.5821 XXY= -0.0073 XXZ= -2.4907 XZZ= 1.1415 YZZ= 0.0009 YYZ= -1.1578 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1538 YYYY= -301.8906 ZZZZ= -99.5470 XXXY= -0.0184 XXXZ= 20.6173 YYYX= -0.0170 YYYZ= -0.0051 ZZZX= 4.3658 ZZZY= 0.0083 XXYY= -119.1904 XXZZ= -80.2004 YYZZ= -69.6707 XXYZ= 0.0032 YYXZ= 5.4924 ZZXY= -0.0007 N-N= 2.275526298609D+02 E-N=-9.934054692118D+02 KE= 2.311838400076D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RHF|3-21G|C6H10|QL811|14-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||qlodatsOP TFREQ||0,1|C,-1.7860409732,0.9307396456,1.2285586909|H,-1.2696563983,1 .2788058488,2.104169959|C,-3.179901075,0.8988005737,1.2529481349|H,-3. 6809401729,1.2229916189,2.1464468292|C,-3.2480952508,2.4583683823,-1.1 001692334|H,-3.7885693805,2.0938634633,-1.9533862583|H,-3.7871286286,3 .1430145678,-0.4778110056|C,-1.8727024892,2.4889813844,-1.1254254023|H ,-1.3419696697,3.1978992308,-0.5234475431|H,-1.3480834728,2.147897621, -1.9980114218|C,-1.0877946631,0.7958020262,0.0575478589|H,-0.025283023 9,0.9539614848,0.0454814176|H,-1.4558359244,0.1731668238,-0.7320322139 |C,-3.9116756385,0.730998815,0.1069637024|H,-3.5432889547,0.1256640177 ,-0.6957994735|H,-4.9801296346,0.8400475259,0.132044109||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6032085|RMSD=2.629e-009|RMSF=2.745e-005| Dipole=-0.0063263,0.1074088,-0.1993511|Quadrupole=2.0091945,-2.5342177 ,0.5250232,0.1496275,-0.0842735,2.5505157|PG=C01 [X(C6H10)]||@ PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 15:29:16 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\qlodatsOPTFREQ5.chk" -------------- qlodatsOPTFREQ -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7860409732,0.9307396456,1.2285586909 H,0,-1.2696563983,1.2788058488,2.104169959 C,0,-3.179901075,0.8988005737,1.2529481349 H,0,-3.6809401729,1.2229916189,2.1464468292 C,0,-3.2480952508,2.4583683823,-1.1001692334 H,0,-3.7885693805,2.0938634633,-1.9533862583 H,0,-3.7871286286,3.1430145678,-0.4778110056 C,0,-1.8727024892,2.4889813844,-1.1254254023 H,0,-1.3419696697,3.1978992308,-0.5234475431 H,0,-1.3480834728,2.147897621,-1.9980114218 C,0,-1.0877946631,0.7958020262,0.0575478589 H,0,-0.0252830239,0.9539614848,0.0454814176 H,0,-1.4558359244,0.1731668238,-0.7320322139 C,0,-3.9116756385,0.730998815,0.1069637024 H,0,-3.5432889547,0.1256640177,-0.6957994735 H,0,-4.9801296346,0.8400475259,0.132044109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.37 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0745 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.37 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0708 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.376 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.2094 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0708 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0738 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2096 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2656 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 118.9144 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 121.4755 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2783 calculate D2E/DX2 analytically ! ! A5 A(1,3,14) 121.4726 calculate D2E/DX2 analytically ! ! A6 A(4,3,14) 118.9125 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1821 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.7427 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 91.0063 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 119.9751 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 91.7846 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 109.126 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 119.9897 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.7506 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.1597 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1498 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 91.7347 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 91.0373 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 101.6005 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 119.9449 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 120.8212 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 103.4446 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 85.9113 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.6624 calculate D2E/DX2 analytically ! ! A25 A(3,14,5) 101.586 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 120.8363 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 119.9518 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 85.9312 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 103.4212 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6486 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0336 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,14) 166.6191 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) -166.648 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,14) 0.0047 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) -107.76 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 5.3298 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) 160.0785 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) 58.7699 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 171.8598 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -33.3916 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) -58.822 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 33.3578 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -171.8757 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,5) 107.7484 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -160.0718 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -5.3052 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 153.4914 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0206 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -102.7685 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) -0.053 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -153.565 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 103.6871 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) -103.8256 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) 102.6624 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) -0.0855 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,3) 172.7216 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 52.0587 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -62.3266 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,3) -72.0444 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 167.2926 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 52.9074 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,3) 50.6308 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -70.0322 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.5825 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -50.4708 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.431 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 70.1734 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) 72.2074 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) -52.7527 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -167.1484 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -172.5913 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 62.4485 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -51.9471 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 -1.786041 0.930740 1.228559 2 1 0 -1.269656 1.278806 2.104170 3 6 0 -3.179901 0.898801 1.252948 4 1 0 -3.680940 1.222992 2.146447 5 6 0 -3.248095 2.458368 -1.100169 6 1 0 -3.788569 2.093863 -1.953386 7 1 0 -3.787129 3.143015 -0.477811 8 6 0 -1.872702 2.488981 -1.125425 9 1 0 -1.341970 3.197899 -0.523448 10 1 0 -1.348083 2.147898 -1.998011 11 6 0 -1.087795 0.795802 0.057548 12 1 0 -0.025283 0.953961 0.045481 13 1 0 -1.455836 0.173167 -0.732032 14 6 0 -3.911676 0.730999 0.106964 15 1 0 -3.543289 0.125664 -0.695799 16 1 0 -4.980130 0.840048 0.132044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074476 0.000000 3 C 1.394439 2.125563 0.000000 4 H 2.125693 2.412300 1.074467 0.000000 5 C 3.145509 3.946312 2.823838 3.500575 0.000000 6 H 3.935448 4.844895 3.475519 4.192688 1.073758 7 H 3.436599 4.059503 2.898405 3.253382 1.070807 8 C 2.824335 3.501211 3.145489 3.946847 1.375965 9 H 2.899437 3.254616 3.437940 4.061943 2.124342 10 H 3.476210 4.193968 3.935040 4.845019 2.124278 11 C 1.370045 2.110694 2.411742 3.357141 2.961644 12 H 2.121433 2.427383 3.378259 4.224957 3.736613 13 H 2.127644 3.049778 2.727470 3.786669 2.927433 14 C 2.411679 3.356962 1.370012 2.110637 2.209370 15 H 2.727494 3.786683 2.127771 3.049826 2.385826 16 H 3.378279 4.224855 2.121485 2.427418 2.671564 6 7 8 9 10 6 H 0.000000 7 H 1.810537 0.000000 8 C 2.124190 2.124192 0.000000 9 H 3.041294 2.446201 1.070803 0.000000 10 H 2.441492 3.041416 1.073764 1.810215 0.000000 11 C 3.608740 3.616963 2.209607 2.484398 2.474113 12 H 4.411029 4.383751 2.672128 2.663194 2.711300 13 H 3.259206 3.784118 2.385693 3.034053 2.348164 14 C 2.473378 2.485014 2.960861 3.617514 3.607011 15 H 2.348509 3.035026 2.925869 3.783403 3.256396 16 H 2.709408 2.664363 3.735815 4.384671 4.409010 11 12 13 14 15 11 C 0.000000 12 H 1.074286 0.000000 13 H 1.070778 1.805727 0.000000 14 C 2.825057 3.893269 2.654475 0.000000 15 H 2.654443 3.689436 2.088308 1.070779 0.000000 16 H 3.893299 4.956912 3.689445 1.074297 1.805597 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 -1.294277 0.696334 -0.290746 2 1 0 -1.829787 1.204586 -1.071391 3 6 0 -1.293212 -0.698105 -0.290448 4 1 0 -1.828333 -1.207714 -1.070463 5 6 0 1.529978 -0.687223 -0.230904 6 1 0 2.038408 -1.220343 0.550273 7 1 0 1.423977 -1.221514 -1.152817 8 6 0 1.529390 0.688742 -0.229777 9 1 0 1.423799 1.224686 -1.150774 10 1 0 2.037046 1.221148 0.552398 11 6 0 -0.428957 1.412510 0.493687 12 1 0 -0.358902 2.478443 0.379805 13 1 0 -0.124704 1.044607 1.452146 14 6 0 -0.426857 -1.412546 0.494368 15 1 0 -0.122680 -1.043699 1.452489 16 1 0 -0.355218 -2.478467 0.381252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451987 3.6242073 2.3545427 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5526298609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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(RHF) = -231.603208457 A.U. after 1 cycles NFock= 1 Conv=0.97D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D-09 1.20D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.14D-10 2.31D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D-12 2.37D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 32 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 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. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.52D-02 9.47D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.48D-03 1.34D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.37D-05 1.19D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.67D-07 7.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.94D-10 4.22D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.32D-12 2.64D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.78D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17188 -11.17140 -11.16237 -11.16214 -11.15594 Alpha occ. eigenvalues -- -11.15554 -1.09751 -1.01487 -0.97893 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71237 -0.67579 -0.63966 -0.59518 Alpha occ. eigenvalues -- -0.56717 -0.56498 -0.51452 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47757 -0.30293 -0.30085 Alpha virt. eigenvalues -- 0.14242 0.17294 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32852 0.33399 0.33553 0.35651 0.39612 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44669 0.49572 0.53391 Alpha virt. eigenvalues -- 0.60225 0.66364 0.83947 0.88185 0.92840 Alpha virt. eigenvalues -- 0.97469 1.00370 1.00718 1.02725 1.06612 Alpha virt. eigenvalues -- 1.08580 1.08637 1.10663 1.12709 1.18704 Alpha virt. eigenvalues -- 1.20797 1.30188 1.31989 1.32444 1.33317 Alpha virt. eigenvalues -- 1.37295 1.38083 1.39955 1.42613 1.44076 Alpha virt. eigenvalues -- 1.47230 1.52594 1.57267 1.63116 1.67552 Alpha virt. eigenvalues -- 1.78625 1.88043 1.92914 2.21316 2.29883 Alpha virt. eigenvalues -- 2.77287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237704 0.406088 0.426787 -0.038904 -0.023501 0.000116 2 H 0.406088 0.451224 -0.038939 -0.001634 -0.000030 0.000001 3 C 0.426787 -0.038939 5.237818 0.406095 -0.028721 0.000490 4 H -0.038904 -0.001634 0.406095 0.451152 0.000679 -0.000006 5 C -0.023501 -0.000030 -0.028721 0.000679 5.343553 0.392406 6 H 0.000116 0.000001 0.000490 -0.000006 0.392406 0.478541 7 H 0.000719 0.000006 -0.003434 0.000067 0.396608 -0.024555 8 C -0.028674 0.000680 -0.023504 -0.000029 0.439404 -0.049511 9 H -0.003437 0.000067 0.000716 0.000006 -0.046115 0.002162 10 H 0.000492 -0.000007 0.000116 0.000001 -0.049504 -0.002415 11 C 0.464779 -0.039000 -0.101930 0.002419 -0.016134 0.001089 12 H -0.046132 -0.002549 0.003350 -0.000044 0.000407 -0.000009 13 H -0.053645 0.001903 0.000358 0.000042 -0.004663 0.000159 14 C -0.101941 0.002421 0.464764 -0.039003 0.057241 -0.010784 15 H 0.000361 0.000042 -0.053618 0.001903 -0.018152 -0.001610 16 H 0.003350 -0.000044 -0.046124 -0.002547 -0.005139 -0.000035 7 8 9 10 11 12 1 C 0.000719 -0.028674 -0.003437 0.000492 0.464779 -0.046132 2 H 0.000006 0.000680 0.000067 -0.000007 -0.039000 -0.002549 3 C -0.003434 -0.023504 0.000716 0.000116 -0.101930 0.003350 4 H 0.000067 -0.000029 0.000006 0.000001 0.002419 -0.000044 5 C 0.396608 0.439404 -0.046115 -0.049504 -0.016134 0.000407 6 H -0.024555 -0.049511 0.002162 -0.002415 0.001089 -0.000009 7 H 0.461710 -0.046137 -0.002515 0.002164 0.000840 -0.000011 8 C -0.046137 5.343520 0.396617 0.392389 0.057247 -0.005132 9 H -0.002515 0.396617 0.461745 -0.024599 -0.010076 -0.000223 10 H 0.002164 0.392389 -0.024599 0.478666 -0.010759 -0.000033 11 C 0.000840 0.057247 -0.010076 -0.010759 5.307951 0.391043 12 H -0.000011 -0.005132 -0.000223 -0.000033 0.391043 0.470345 13 H 0.000012 -0.018144 0.000589 -0.001608 0.400308 -0.024161 14 C -0.010059 -0.016174 0.000842 0.001089 -0.029672 0.000194 15 H 0.000591 -0.004682 0.000012 0.000161 -0.000045 -0.000035 16 H -0.000222 0.000408 -0.000011 -0.000009 0.000195 -0.000001 13 14 15 16 1 C -0.053645 -0.101941 0.000361 0.003350 2 H 0.001903 0.002421 0.000042 -0.000044 3 C 0.000358 0.464764 -0.053618 -0.046124 4 H 0.000042 -0.039003 0.001903 -0.002547 5 C -0.004663 0.057241 -0.018152 -0.005139 6 H 0.000159 -0.010784 -0.001610 -0.000035 7 H 0.000012 -0.010059 0.000591 -0.000222 8 C -0.018144 -0.016174 -0.004682 0.000408 9 H 0.000589 0.000842 0.000012 -0.000011 10 H -0.001608 0.001089 0.000161 -0.000009 11 C 0.400308 -0.029672 -0.000045 0.000195 12 H -0.024161 0.000194 -0.000035 -0.000001 13 H 0.464843 -0.000043 0.004261 -0.000035 14 C -0.000043 5.308008 0.400313 0.391025 15 H 0.004261 0.400313 0.464850 -0.024176 16 H -0.000035 0.391025 -0.024176 0.470358 Mulliken charges: 1 1 C -0.244162 2 H 0.219770 3 C -0.244224 4 H 0.219804 5 C -0.438337 6 H 0.213962 7 H 0.224216 8 C -0.438278 9 H 0.224220 10 H 0.213856 11 C -0.418255 12 H 0.212990 13 H 0.229826 14 C -0.418222 15 H 0.229827 16 H 0.213007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024392 3 C -0.024420 5 C -0.000159 8 C -0.000202 11 C 0.024561 14 C 0.024612 APT charges: 1 1 C -0.109118 2 H 0.029467 3 C -0.109246 4 H 0.029484 5 C -0.047966 6 H 0.023977 7 H 0.009074 8 C -0.048111 9 H 0.009131 10 H 0.023799 11 C 0.065792 12 H 0.016356 13 H 0.012586 14 C 0.065878 15 H 0.012527 16 H 0.016371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.079650 3 C -0.079762 5 C -0.014916 8 C -0.015181 11 C 0.094733 14 C 0.094776 Electronic spatial extent (au): = 597.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5722 Y= -0.0005 Z= 0.0644 Tot= 0.5758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4382 YY= -35.8795 ZZ= -37.4480 XY= -0.0040 XZ= 3.1309 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8496 YY= 2.7090 ZZ= 1.1405 XY= -0.0040 XZ= 3.1309 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5973 YYY= 0.0030 ZZZ= 0.4250 XYY= 1.5821 XXY= -0.0073 XXZ= -2.4907 XZZ= 1.1415 YZZ= 0.0009 YYZ= -1.1578 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1538 YYYY= -301.8906 ZZZZ= -99.5470 XXXY= -0.0184 XXXZ= 20.6173 YYYX= -0.0170 YYYZ= -0.0051 ZZZX= 4.3658 ZZZY= 0.0083 XXYY= -119.1904 XXZZ= -80.2004 YYZZ= -69.6707 XXYZ= 0.0032 YYXZ= 5.4924 ZZXY= -0.0007 N-N= 2.275526298609D+02 E-N=-9.934054693332D+02 KE= 2.311838400486D+02 Exact polarizability: 65.872 -0.007 73.839 7.840 0.004 45.333 Approx polarizability: 63.469 -0.007 72.915 9.109 0.007 42.213 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 --- -818.6854 0.0004 0.0005 0.0008 1.8608 3.2062 Low frequencies --- 4.2948 166.6941 284.3466 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8813831 2.3426156 1.2179873 Diagonal vibrational hyperpolarizability: 62.8822649 0.0101305 4.2569373 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 -- -818.6854 166.6940 284.3466 Red. masses -- 7.0054 2.0104 4.4040 Frc consts -- 2.7664 0.0329 0.2098 IR Inten -- 9.3080 0.6934 1.1424 Raman Activ -- 185.8265 0.1516 5.9188 Depolar (P) -- 0.4423 0.7500 0.7500 Depolar (U) -- 0.6133 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 2 1 0.12 0.00 -0.09 0.00 0.09 0.10 0.23 -0.02 -0.12 3 6 0.02 -0.10 0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 4 1 0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 -0.02 0.11 5 6 0.32 0.14 -0.11 0.07 0.02 0.17 0.06 0.19 -0.07 6 1 -0.20 -0.04 0.09 0.04 0.27 0.36 0.03 0.13 -0.11 7 1 -0.20 -0.02 0.05 0.21 -0.23 0.30 -0.04 0.26 -0.09 8 6 0.32 -0.14 -0.11 -0.07 0.02 -0.17 -0.06 0.19 0.07 9 1 -0.20 0.02 0.05 -0.21 -0.23 -0.30 0.04 0.26 0.09 10 1 -0.20 0.04 0.09 -0.04 0.27 -0.36 -0.03 0.13 0.11 11 6 -0.33 0.09 0.08 0.05 -0.04 0.06 0.24 -0.15 -0.09 12 1 -0.11 0.06 0.02 0.05 -0.03 0.14 0.35 -0.16 -0.11 13 1 0.24 -0.08 -0.18 0.10 -0.12 0.02 0.06 -0.12 -0.02 14 6 -0.33 -0.09 0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 15 1 0.24 0.08 -0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 16 1 -0.11 -0.06 0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 4 5 6 A A A Frequencies -- 324.4271 426.8077 476.4913 Red. masses -- 2.7554 2.5597 2.6362 Frc consts -- 0.1709 0.2747 0.3526 IR Inten -- 0.5653 0.2493 2.9939 Raman Activ -- 10.2314 8.2760 7.0839 Depolar (P) -- 0.6207 0.7172 0.7500 Depolar (U) -- 0.7660 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.09 0.10 0.00 0.06 0.05 0.05 -0.07 2 1 0.37 0.03 -0.22 0.16 -0.12 -0.07 0.21 0.02 -0.21 3 6 0.16 0.00 -0.09 0.10 0.00 0.06 -0.05 0.05 0.07 4 1 0.37 -0.03 -0.22 0.16 0.12 -0.07 -0.21 0.02 0.21 5 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 0.22 -0.08 -0.06 6 1 0.00 0.00 -0.15 -0.05 0.01 -0.01 0.29 -0.01 -0.05 7 1 -0.27 0.00 -0.05 -0.09 0.01 0.01 0.33 -0.07 -0.09 8 6 -0.11 0.00 -0.07 -0.08 0.00 0.01 -0.22 -0.08 0.06 9 1 -0.26 0.00 -0.05 -0.09 -0.01 0.01 -0.33 -0.07 0.09 10 1 0.00 0.00 -0.15 -0.05 -0.01 -0.01 -0.29 -0.01 0.05 11 6 -0.04 -0.04 0.16 -0.01 0.22 -0.03 -0.04 0.03 0.03 12 1 -0.03 -0.03 0.28 -0.04 0.20 -0.33 0.14 0.01 -0.05 13 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.30 0.05 0.13 14 6 -0.04 0.04 0.16 -0.01 -0.22 -0.03 0.04 0.03 -0.03 15 1 -0.13 0.14 0.15 0.00 -0.47 0.06 0.30 0.05 -0.13 16 1 -0.03 0.03 0.28 -0.04 -0.20 -0.33 -0.14 0.01 0.05 7 8 9 A A A Frequencies -- 567.4739 668.8414 730.7332 Red. masses -- 2.6457 2.0082 1.1031 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5526 0.2293 4.1004 Raman Activ -- 6.5114 1.1984 15.1489 Depolar (P) -- 0.7500 0.7500 0.5988 Depolar (U) -- 0.8571 0.8571 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 2 1 -0.37 0.05 0.34 0.24 -0.02 0.07 -0.04 0.00 -0.01 3 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 4 1 0.37 0.05 -0.34 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 5 6 0.12 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 6 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.09 -0.27 7 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 8 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 9 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 10 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 11 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 12 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 13 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 14 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 15 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 16 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 789.5440 867.7528 896.3968 Red. masses -- 1.2068 1.2977 1.4426 Frc consts -- 0.4432 0.5757 0.6829 IR Inten -- 45.8044 0.7168 1.1310 Raman Activ -- 9.6632 107.6141 4.5514 Depolar (P) -- 0.6668 0.2148 0.7500 Depolar (U) -- 0.8001 0.3536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.04 0.04 0.04 0.01 0.11 -0.03 -0.05 2 1 -0.37 0.04 0.28 -0.04 0.04 0.07 -0.09 0.01 0.12 3 6 0.06 0.01 -0.04 0.04 -0.04 0.01 -0.11 -0.03 0.05 4 1 -0.37 -0.04 0.29 -0.04 -0.04 0.07 0.09 0.01 -0.12 5 6 -0.01 -0.01 0.01 -0.05 0.06 0.04 0.04 -0.02 -0.01 6 1 0.06 0.01 -0.02 -0.27 -0.09 0.07 0.11 -0.01 -0.05 7 1 0.02 0.00 0.00 -0.38 0.06 0.09 -0.01 0.02 -0.03 8 6 -0.01 0.01 0.01 -0.05 -0.06 0.04 -0.04 -0.02 0.01 9 1 0.02 0.00 0.00 -0.38 -0.06 0.09 0.01 0.02 0.03 10 1 0.06 -0.01 -0.02 -0.27 0.09 0.07 -0.11 -0.02 0.05 11 6 -0.01 0.05 0.00 0.02 -0.02 -0.05 0.02 0.04 -0.02 12 1 -0.36 0.11 0.29 0.24 -0.04 -0.04 -0.44 0.11 0.32 13 1 0.14 -0.09 -0.11 0.32 -0.17 -0.21 0.29 -0.13 -0.18 14 6 -0.01 -0.05 0.00 0.02 0.02 -0.05 -0.02 0.04 0.02 15 1 0.14 0.09 -0.11 0.32 0.17 -0.21 -0.29 -0.13 0.18 16 1 -0.36 -0.11 0.29 0.24 0.04 -0.04 0.44 0.11 -0.32 13 14 15 A A A Frequencies -- 966.5672 1045.2556 1090.2966 Red. masses -- 1.0262 1.7383 1.2143 Frc consts -- 0.5648 1.1190 0.8505 IR Inten -- 0.4592 16.8597 18.8283 Raman Activ -- 7.3671 11.3054 6.4950 Depolar (P) -- 0.6253 0.0495 0.1019 Depolar (U) -- 0.7695 0.0943 0.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.10 -0.01 -0.02 -0.03 0.06 2 1 -0.02 0.01 0.01 0.07 0.01 -0.18 0.35 -0.14 -0.26 3 6 0.00 -0.01 0.00 -0.07 -0.10 -0.01 -0.02 0.03 0.06 4 1 -0.02 -0.01 0.01 0.07 -0.01 -0.18 0.35 0.14 -0.26 5 6 -0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.02 6 1 0.18 0.43 0.15 0.10 0.01 -0.05 0.07 0.03 -0.02 7 1 -0.09 -0.42 0.25 0.10 0.04 -0.04 0.00 0.00 0.01 8 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.02 9 1 -0.10 0.42 0.25 0.10 -0.04 -0.04 0.00 0.00 0.01 10 1 0.18 -0.43 0.15 0.10 -0.01 -0.05 0.07 -0.03 -0.02 11 6 0.00 0.00 0.00 0.04 0.13 0.00 0.01 -0.02 -0.06 12 1 0.06 -0.01 -0.02 0.33 0.15 0.42 -0.38 0.03 0.18 13 1 0.04 -0.01 -0.02 -0.10 -0.27 -0.10 0.23 -0.10 -0.17 14 6 0.00 0.00 0.00 0.04 -0.13 0.00 0.01 0.02 -0.06 15 1 0.04 0.01 -0.02 -0.10 0.27 -0.10 0.23 0.10 -0.17 16 1 0.06 0.01 -0.02 0.33 -0.15 0.42 -0.39 -0.03 0.18 16 17 18 A A A Frequencies -- 1097.9030 1115.9488 1145.9274 Red. masses -- 1.1648 1.1515 1.2006 Frc consts -- 0.8273 0.8449 0.9289 IR Inten -- 15.9915 0.6307 12.5631 Raman Activ -- 1.8861 0.4143 0.8686 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.03 0.00 -0.04 -0.06 0.00 0.06 2 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 0.43 -0.09 -0.34 3 6 0.02 0.00 0.00 -0.03 0.00 0.04 0.06 0.00 -0.06 4 1 0.03 -0.04 0.02 0.20 0.02 -0.14 -0.43 -0.09 0.34 5 6 0.05 0.01 -0.04 -0.04 0.00 -0.05 -0.02 -0.01 -0.02 6 1 -0.44 -0.08 0.21 -0.28 0.07 0.16 -0.08 0.02 0.04 7 1 -0.12 -0.11 0.06 0.54 0.00 -0.12 0.25 0.01 -0.07 8 6 -0.05 0.01 0.04 0.04 0.00 0.05 0.02 -0.01 0.02 9 1 0.12 -0.11 -0.06 -0.54 0.00 0.12 -0.25 0.01 0.07 10 1 0.44 -0.08 -0.21 0.28 0.07 -0.16 0.08 0.02 -0.04 11 6 0.05 0.00 -0.02 -0.01 0.00 0.00 0.01 0.02 -0.02 12 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 -0.12 0.04 0.14 13 1 -0.30 0.07 0.13 0.06 0.00 -0.02 0.20 -0.09 -0.13 14 6 -0.05 0.00 0.02 0.01 0.00 0.00 -0.01 0.02 0.02 15 1 0.30 0.07 -0.13 -0.06 0.00 0.02 -0.20 -0.09 0.13 16 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 0.12 0.04 -0.14 19 20 21 A A A Frequencies -- 1176.2762 1176.5528 1213.3323 Red. masses -- 1.3101 1.1844 1.4726 Frc consts -- 1.0680 0.9660 1.2773 IR Inten -- 1.1565 58.6414 1.0180 Raman Activ -- 0.7684 1.2803 12.8849 Depolar (P) -- 0.7436 0.5404 0.1319 Depolar (U) -- 0.8530 0.7016 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.02 -0.02 -0.07 0.08 -0.05 2 1 -0.03 0.01 0.03 0.05 0.14 0.02 0.17 0.46 0.02 3 6 0.01 0.02 -0.01 0.00 -0.01 -0.03 -0.07 -0.08 -0.05 4 1 0.02 0.05 -0.04 0.05 -0.14 0.01 0.17 -0.46 0.02 5 6 -0.07 -0.02 0.03 -0.06 0.01 0.03 0.02 -0.01 -0.01 6 1 0.28 0.09 -0.11 0.31 0.12 -0.13 -0.14 -0.06 0.06 7 1 0.22 0.06 -0.06 0.34 0.15 -0.11 -0.12 -0.06 0.05 8 6 0.08 -0.02 -0.03 -0.04 -0.01 0.02 0.02 0.01 -0.01 9 1 -0.30 0.09 0.08 0.28 -0.13 -0.09 -0.12 0.06 0.05 10 1 -0.35 0.12 0.14 0.23 -0.09 -0.10 -0.14 0.06 0.06 11 6 0.07 -0.02 -0.04 -0.04 -0.01 0.04 0.07 0.01 0.04 12 1 -0.29 0.03 0.12 0.10 -0.04 -0.16 -0.28 0.04 -0.01 13 1 -0.45 0.08 0.17 0.38 0.04 -0.09 0.17 0.26 0.11 14 6 -0.06 -0.02 0.03 -0.06 0.00 0.05 0.07 -0.01 0.04 15 1 0.33 0.09 -0.14 0.47 -0.02 -0.13 0.17 -0.26 0.11 16 1 0.26 0.02 -0.08 0.17 0.05 -0.18 -0.28 -0.04 -0.01 22 23 24 A A A Frequencies -- 1230.9756 1349.6638 1387.0385 Red. masses -- 1.5184 1.8543 1.5029 Frc consts -- 1.3556 1.9901 1.7036 IR Inten -- 0.4093 0.6832 0.0016 Raman Activ -- 5.5514 41.3614 1.6390 Depolar (P) -- 0.7500 0.1507 0.7500 Depolar (U) -- 0.8571 0.2620 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 2 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 3 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 4 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 5 6 0.01 0.00 -0.01 -0.02 0.18 0.00 0.03 0.00 0.10 6 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.08 -0.34 -0.07 7 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.12 8 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 9 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.13 10 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 0.09 -0.34 0.07 11 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 12 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 13 1 0.21 0.18 0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 14 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 15 1 -0.21 0.18 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 16 1 0.39 -0.13 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.3701 1438.6171 1597.4772 Red. masses -- 1.4781 1.5595 1.2299 Frc consts -- 1.7102 1.9017 1.8492 IR Inten -- 0.0237 0.4907 2.9578 Raman Activ -- 4.8425 5.4993 5.3740 Depolar (P) -- 0.7500 0.3025 0.7500 Depolar (U) -- 0.8571 0.4645 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 0.06 0.04 0.07 -0.05 -0.06 -0.06 2 1 -0.16 -0.27 -0.17 0.21 0.44 0.23 0.13 0.37 0.10 3 6 0.04 0.01 0.07 0.06 -0.04 0.07 0.05 -0.06 0.06 4 1 0.16 -0.27 0.17 0.21 -0.44 0.23 -0.13 0.37 -0.10 5 6 -0.03 0.00 -0.08 -0.01 -0.09 0.00 0.00 0.00 0.00 6 1 0.17 0.33 0.03 0.07 -0.15 -0.08 0.01 0.00 -0.01 7 1 -0.08 -0.30 0.10 0.09 -0.16 0.02 0.01 -0.01 0.00 8 6 0.03 0.00 0.08 -0.01 0.09 0.01 0.00 0.00 0.00 9 1 0.08 -0.30 -0.10 0.09 0.16 0.02 -0.01 -0.01 0.00 10 1 -0.17 0.33 -0.03 0.07 0.15 -0.08 -0.01 0.00 0.01 11 6 0.05 -0.01 0.07 -0.06 -0.01 -0.07 -0.01 0.00 -0.02 12 1 -0.06 0.00 0.01 0.02 -0.03 -0.08 0.20 0.04 0.38 13 1 0.21 0.21 0.11 -0.22 -0.21 -0.11 0.10 0.34 0.09 14 6 -0.05 -0.01 -0.07 -0.06 0.01 -0.07 0.01 0.00 0.02 15 1 -0.21 0.21 -0.11 -0.22 0.21 -0.11 -0.10 0.34 -0.09 16 1 0.06 0.00 -0.01 0.02 0.03 -0.08 -0.20 0.04 -0.38 28 29 30 A A A Frequencies -- 1633.1265 1634.1640 1690.3889 Red. masses -- 1.1069 1.8236 1.2486 Frc consts -- 1.7394 2.8692 2.1020 IR Inten -- 2.7792 7.5394 3.6958 Raman Activ -- 4.4763 11.7750 12.2511 Depolar (P) -- 0.7490 0.4577 0.5182 Depolar (U) -- 0.8565 0.6280 0.6827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 0.18 0.01 -0.01 -0.01 -0.01 2 1 0.01 0.02 0.01 -0.20 -0.31 -0.16 0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.03 -0.18 0.02 -0.01 0.01 -0.01 4 1 0.00 0.00 0.00 -0.20 0.31 -0.16 0.01 -0.02 -0.01 5 6 0.01 -0.07 0.00 -0.02 0.00 0.01 0.02 -0.08 -0.01 6 1 -0.02 0.39 0.31 0.05 -0.14 -0.13 -0.02 0.25 0.25 7 1 -0.20 0.41 -0.24 0.13 -0.13 0.06 -0.17 0.26 -0.18 8 6 -0.01 -0.07 0.00 -0.02 -0.01 0.01 0.02 0.08 -0.01 9 1 0.19 0.40 0.24 0.14 0.17 0.08 -0.17 -0.26 -0.18 10 1 0.01 0.38 -0.30 0.05 0.17 -0.15 -0.02 -0.25 0.25 11 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.02 0.04 0.04 12 1 0.01 0.00 0.01 -0.26 -0.06 -0.33 -0.13 0.00 -0.31 13 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 -0.09 14 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 -0.04 0.04 15 1 0.01 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 -0.09 16 1 0.00 0.00 0.00 -0.26 0.06 -0.33 -0.13 0.00 -0.31 31 32 33 A A A Frequencies -- 1724.7185 1736.2951 3315.6371 Red. masses -- 1.8400 2.0132 1.0595 Frc consts -- 3.2249 3.5759 6.8625 IR Inten -- 2.7490 2.7244 1.9047 Raman Activ -- 16.6216 9.1999 7.4491 Depolar (P) -- 0.7299 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 2 1 0.08 0.12 0.04 -0.10 -0.36 -0.05 0.15 -0.14 0.21 3 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 4 1 0.07 -0.12 0.04 0.10 -0.36 0.06 -0.15 -0.14 -0.21 5 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 6 1 -0.04 -0.22 -0.21 -0.02 0.00 0.01 0.21 -0.22 0.34 7 1 0.11 -0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 -0.25 8 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 9 1 0.11 0.23 0.19 0.01 0.00 0.00 0.04 -0.14 0.25 10 1 -0.04 0.22 -0.21 0.02 0.00 -0.01 -0.21 -0.22 -0.34 11 6 0.05 0.07 0.06 -0.08 -0.08 -0.09 -0.01 -0.02 -0.01 12 1 -0.10 0.05 -0.26 0.16 -0.06 0.34 0.02 0.30 -0.04 13 1 -0.07 -0.39 -0.09 0.07 0.39 0.04 0.05 -0.07 0.16 14 6 0.05 -0.07 0.05 0.08 -0.09 0.09 0.01 -0.02 0.01 15 1 -0.07 0.38 -0.09 -0.07 0.39 -0.05 -0.05 -0.07 -0.16 16 1 -0.10 -0.05 -0.26 -0.16 -0.07 -0.35 -0.02 0.30 0.04 34 35 36 A A A Frequencies -- 3319.2418 3323.5470 3331.7250 Red. masses -- 1.0706 1.0626 1.0705 Frc consts -- 6.9497 6.9158 7.0010 IR Inten -- 0.8387 11.0960 32.1233 Raman Activ -- 73.4323 77.0907 8.0581 Depolar (P) -- 0.7500 0.5747 0.7499 Depolar (U) -- 0.8571 0.7299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.02 2 1 0.26 -0.24 0.38 0.13 -0.12 0.19 0.18 -0.17 0.26 3 6 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.02 0.01 0.02 4 1 -0.26 -0.24 -0.37 0.13 0.12 0.19 -0.18 -0.17 -0.26 5 6 0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.16 0.18 -0.27 -0.07 0.07 -0.11 0.07 -0.07 0.11 7 1 0.03 0.11 0.20 0.01 0.05 0.08 -0.01 -0.05 -0.10 8 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 1 -0.03 0.11 -0.20 0.01 -0.05 0.08 0.01 -0.05 0.09 10 1 0.16 0.17 0.27 -0.07 -0.07 -0.11 -0.06 -0.07 -0.10 11 6 0.00 -0.02 0.00 -0.01 -0.04 -0.02 0.01 0.03 0.02 12 1 0.01 0.21 -0.03 0.04 0.53 -0.07 -0.03 -0.46 0.06 13 1 0.02 -0.02 0.05 0.10 -0.12 0.29 -0.11 0.13 -0.31 14 6 0.00 -0.02 0.00 -0.01 0.04 -0.02 -0.01 0.03 -0.02 15 1 -0.02 -0.02 -0.04 0.10 0.13 0.29 0.11 0.13 0.31 16 1 -0.01 0.21 0.03 0.04 -0.54 -0.07 0.03 -0.45 -0.06 37 38 39 A A A Frequencies -- 3334.7792 3348.0899 3395.5083 Red. masses -- 1.0654 1.0901 1.1116 Frc consts -- 6.9805 7.1996 7.5508 IR Inten -- 12.9202 14.2513 0.4422 Raman Activ -- 127.9271 227.4953 57.9978 Depolar (P) -- 0.0864 0.1186 0.7500 Depolar (U) -- 0.1590 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 2 1 -0.06 0.06 -0.09 0.31 -0.30 0.46 0.02 -0.02 0.02 3 6 0.01 0.00 0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 4 1 -0.06 -0.06 -0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 5 6 0.02 -0.05 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 6 1 -0.26 0.27 -0.41 -0.02 0.02 -0.04 0.16 -0.17 0.25 7 1 0.05 0.19 0.34 0.00 0.02 0.04 0.06 0.29 0.49 8 6 0.02 0.05 0.01 0.00 0.00 0.00 0.02 -0.01 0.06 9 1 0.05 -0.19 0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 10 1 -0.26 -0.27 -0.41 -0.02 -0.02 -0.04 -0.16 -0.18 -0.25 11 6 0.00 0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 12 1 -0.01 -0.13 0.02 -0.01 -0.19 0.02 -0.01 -0.14 0.01 13 1 -0.01 0.02 -0.04 -0.07 0.09 -0.21 0.06 -0.06 0.16 14 6 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 15 1 -0.01 -0.02 -0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.16 16 1 -0.01 0.13 0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 40 41 42 A A A Frequencies -- 3408.3802 3409.0300 3425.4770 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6126 7.6133 7.7083 IR Inten -- 12.8346 4.7851 20.2764 Raman Activ -- 14.3534 80.5744 37.7799 Depolar (P) -- 0.7492 0.7163 0.6938 Depolar (U) -- 0.8566 0.8347 0.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.04 -0.03 0.05 -0.06 0.05 -0.08 -0.01 0.01 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.04 -0.04 -0.06 -0.05 -0.04 -0.07 -0.01 -0.01 -0.01 5 6 0.01 0.00 0.02 0.00 0.00 -0.02 0.02 0.01 0.06 6 1 -0.06 0.07 -0.10 0.04 -0.04 0.06 -0.18 0.20 -0.28 7 1 -0.02 -0.09 -0.15 0.02 0.08 0.13 -0.06 -0.29 -0.48 8 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.02 -0.01 0.06 9 1 0.02 -0.10 0.17 0.02 -0.07 0.11 -0.06 0.29 -0.48 10 1 0.07 0.07 0.11 0.03 0.03 0.04 -0.18 -0.20 -0.28 11 6 -0.01 0.04 -0.04 0.01 -0.05 0.05 0.00 -0.01 0.01 12 1 -0.03 -0.33 0.03 0.03 0.39 -0.04 0.01 0.08 -0.01 13 1 0.15 -0.18 0.46 -0.18 0.21 -0.53 -0.04 0.05 -0.12 14 6 0.01 0.05 0.05 0.01 0.04 0.04 0.00 0.01 0.01 15 1 -0.18 -0.21 -0.52 -0.16 -0.18 -0.47 -0.04 -0.05 -0.12 16 1 0.03 -0.38 -0.03 0.03 -0.35 -0.03 0.01 -0.08 -0.01 ------------------- - 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 -- 405.99787 497.96854 766.49329 X 0.99975 -0.00012 0.02224 Y 0.00012 1.00000 0.00002 Z -0.02224 -0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21334 0.17393 0.11300 Rotational constants (GHZ): 4.44520 3.62421 2.35454 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.2 (Joules/Mol) 95.29928 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.84 409.11 466.78 614.08 685.56 (Kelvin) 816.47 962.31 1051.36 1135.98 1248.50 1289.71 1390.67 1503.89 1568.69 1579.64 1605.60 1648.73 1692.40 1692.79 1745.71 1771.10 1941.86 1995.64 2016.26 2069.85 2298.41 2349.70 2351.19 2432.09 2481.48 2498.14 4770.46 4775.64 4781.84 4793.60 4798.00 4817.15 4885.37 4903.89 4904.83 4928.49 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157557 Thermal correction to Enthalpy= 0.158501 Thermal correction to Gibbs Free Energy= 0.122929 Sum of electronic and zero-point Energies= -231.451339 Sum of electronic and thermal Energies= -231.445651 Sum of electronic and thermal Enthalpies= -231.444707 Sum of electronic and thermal Free Energies= -231.480279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.869 21.703 74.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.091 15.742 9.197 Vibration 1 0.624 1.883 2.472 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.788 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.286169D-56 -56.543377 -130.195938 Total V=0 0.204833D+14 13.311400 30.650631 Vib (Bot) 0.694803D-69 -69.158138 -159.242498 Vib (Bot) 1 0.121025D+01 0.082875 0.190827 Vib (Bot) 2 0.674593D+00 -0.170958 -0.393646 Vib (Bot) 3 0.577888D+00 -0.238156 -0.548375 Vib (Bot) 4 0.409252D+00 -0.388009 -0.893425 Vib (Bot) 5 0.352051D+00 -0.453395 -1.043980 Vib (Bot) 6 0.271888D+00 -0.565610 -1.302366 Vib (V=0) 0.497324D+01 0.696639 1.604071 Vib (V=0) 1 0.180947D+01 0.257551 0.593033 Vib (V=0) 2 0.133969D+01 0.127004 0.292437 Vib (V=0) 3 0.126417D+01 0.101805 0.234415 Vib (V=0) 4 0.114613D+01 0.059235 0.136393 Vib (V=0) 5 0.111151D+01 0.045912 0.105716 Vib (V=0) 6 0.106914D+01 0.029036 0.066857 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140917D+06 5.148963 11.855926 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046629 0.000059965 0.000007061 2 1 0.000009878 -0.000020101 0.000001593 3 6 0.000048596 -0.000044484 0.000014208 4 1 0.000007403 0.000008428 0.000001258 5 6 0.000086392 -0.000069718 0.000026272 6 1 -0.000021266 0.000015096 0.000005810 7 1 -0.000004625 -0.000003654 -0.000021880 8 6 0.000019849 0.000016975 0.000007683 9 1 -0.000034832 0.000007975 0.000014522 10 1 -0.000011026 -0.000011284 -0.000008787 11 6 -0.000027141 -0.000000627 0.000025619 12 1 0.000003497 0.000000848 -0.000035538 13 1 0.000000902 0.000000466 -0.000013775 14 6 -0.000052325 0.000043566 -0.000016483 15 1 0.000022801 0.000002409 -0.000000753 16 1 -0.000001475 -0.000005858 -0.000006811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086392 RMS 0.000027450 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049535 RMS 0.000012390 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 --- -0.07237 0.00229 0.01413 0.01504 0.01851 Eigenvalues --- 0.02139 0.02468 0.02967 0.03365 0.03369 Eigenvalues --- 0.03855 0.03920 0.04373 0.05596 0.06056 Eigenvalues --- 0.06095 0.06480 0.06620 0.06803 0.06936 Eigenvalues --- 0.07563 0.08194 0.09015 0.12011 0.14430 Eigenvalues --- 0.15039 0.17344 0.20693 0.38474 0.39309 Eigenvalues --- 0.39343 0.39535 0.39623 0.39643 0.39765 Eigenvalues --- 0.40461 0.40574 0.40579 0.40860 0.51086 Eigenvalues --- 0.51575 0.55936 Eigenvectors required to have negative eigenvalues: R9 R12 D17 D21 D10 1 0.57680 0.57677 0.17686 -0.17644 0.16149 D12 R8 D7 D15 R2 1 -0.16136 -0.15228 0.14442 -0.14430 0.13815 Angle between quadratic step and forces= 72.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070749 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R2 2.63511 -0.00003 0.00000 0.00002 0.00002 2.63513 R3 2.58901 0.00001 0.00000 -0.00006 -0.00006 2.58895 R4 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R5 2.58895 0.00002 0.00000 0.00000 0.00000 2.58895 R6 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 R7 2.02353 -0.00001 0.00000 -0.00002 -0.00002 2.02351 R8 2.60020 -0.00005 0.00000 -0.00016 -0.00016 2.60004 R9 4.17510 -0.00002 0.00000 0.00036 0.00036 4.17547 R10 2.02352 0.00000 0.00000 -0.00001 -0.00001 2.02351 R11 2.02912 0.00001 0.00000 0.00000 0.00000 2.02912 R12 4.17555 -0.00003 0.00000 -0.00008 -0.00008 4.17547 R13 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 R14 2.02348 0.00001 0.00000 0.00002 0.00002 2.02349 R15 2.02348 0.00001 0.00000 0.00001 0.00001 2.02349 R16 2.03013 0.00000 0.00000 -0.00001 -0.00001 2.03011 A1 2.06412 0.00001 0.00000 0.00014 0.00014 2.06427 A2 2.07545 -0.00001 0.00000 0.00002 0.00002 2.07547 A3 2.12015 0.00000 0.00000 -0.00006 -0.00006 2.12008 A4 2.06435 -0.00001 0.00000 -0.00008 -0.00008 2.06427 A5 2.12010 -0.00001 0.00000 -0.00001 -0.00001 2.12008 A6 2.07541 0.00001 0.00000 0.00006 0.00006 2.07547 A7 2.01031 -0.00001 0.00000 -0.00026 -0.00026 2.01004 A8 2.08990 0.00001 0.00000 0.00020 0.00020 2.09010 A9 1.58836 -0.00001 0.00000 0.00018 0.00018 1.58854 A10 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A11 1.60194 -0.00001 0.00000 -0.00041 -0.00041 1.60154 A12 1.90461 0.00003 0.00000 0.00028 0.00028 1.90489 A13 2.09422 -0.00001 0.00000 -0.00024 -0.00024 2.09397 A14 2.09004 -0.00001 0.00000 0.00006 0.00006 2.09010 A15 1.90520 -0.00002 0.00000 -0.00031 -0.00031 1.90489 A16 2.00974 0.00002 0.00000 0.00030 0.00030 2.01004 A17 1.60107 0.00002 0.00000 0.00046 0.00046 1.60154 A18 1.58890 0.00001 0.00000 -0.00036 -0.00036 1.58854 A19 1.77326 0.00001 0.00000 -0.00010 -0.00010 1.77317 A20 2.09343 0.00001 0.00000 0.00030 0.00030 2.09373 A21 2.10873 0.00001 0.00000 0.00005 0.00005 2.10877 A22 1.80545 -0.00002 0.00000 -0.00028 -0.00028 1.80517 A23 1.49944 -0.00001 0.00000 -0.00008 -0.00008 1.49935 A24 2.00124 -0.00001 0.00000 -0.00017 -0.00017 2.00107 A25 1.77301 0.00000 0.00000 0.00016 0.00016 1.77317 A26 2.10899 -0.00001 0.00000 -0.00022 -0.00022 2.10877 A27 2.09355 0.00001 0.00000 0.00018 0.00018 2.09373 A28 1.49978 -0.00001 0.00000 -0.00043 -0.00043 1.49935 A29 1.80504 0.00001 0.00000 0.00013 0.00013 1.80517 A30 2.00100 0.00000 0.00000 0.00007 0.00007 2.00107 D1 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D2 2.90805 0.00000 0.00000 0.00043 0.00043 2.90849 D3 -2.90856 0.00000 0.00000 0.00007 0.00007 -2.90849 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 -1.88077 0.00000 0.00000 -0.00006 -0.00006 -1.88083 D6 0.09302 -0.00001 0.00000 -0.00033 -0.00033 0.09269 D7 2.79390 0.00000 0.00000 0.00008 0.00008 2.79398 D8 1.02573 0.00001 0.00000 0.00047 0.00047 1.02620 D9 2.99952 0.00000 0.00000 0.00020 0.00020 2.99972 D10 -0.58279 0.00001 0.00000 0.00062 0.00062 -0.58217 D11 -1.02664 0.00002 0.00000 0.00044 0.00044 -1.02620 D12 0.58220 0.00000 0.00000 -0.00003 -0.00003 0.58217 D13 -2.99980 0.00001 0.00000 0.00008 0.00008 -2.99972 D14 1.88056 0.00001 0.00000 0.00026 0.00026 1.88083 D15 -2.79378 -0.00001 0.00000 -0.00020 -0.00020 -2.79398 D16 -0.09259 0.00000 0.00000 -0.00010 -0.00010 -0.09269 D17 2.67893 -0.00001 0.00000 0.00073 0.00073 2.67967 D18 -0.00036 -0.00001 0.00000 0.00036 0.00036 0.00000 D19 -1.79365 0.00000 0.00000 0.00099 0.00099 -1.79266 D20 -0.00092 0.00001 0.00000 0.00092 0.00092 0.00000 D21 -2.68022 0.00000 0.00000 0.00055 0.00055 -2.67966 D22 1.80968 0.00001 0.00000 0.00118 0.00118 1.81086 D23 -1.81210 0.00000 0.00000 0.00124 0.00124 -1.81086 D24 1.79180 0.00000 0.00000 0.00087 0.00087 1.79266 D25 -0.00149 0.00001 0.00000 0.00149 0.00149 0.00000 D26 3.01456 0.00000 0.00000 -0.00100 -0.00100 3.01356 D27 0.90860 0.00001 0.00000 -0.00070 -0.00070 0.90789 D28 -1.08780 0.00001 0.00000 -0.00068 -0.00068 -1.08848 D29 -1.25741 -0.00001 0.00000 -0.00127 -0.00127 -1.25868 D30 2.91981 0.00000 0.00000 -0.00097 -0.00097 2.91884 D31 0.92341 0.00000 0.00000 -0.00095 -0.00095 0.92246 D32 0.88367 -0.00001 0.00000 -0.00136 -0.00136 0.88231 D33 -1.22229 0.00001 0.00000 -0.00106 -0.00106 -1.22335 D34 3.06449 0.00000 0.00000 -0.00104 -0.00104 3.06346 D35 -0.88088 -0.00001 0.00000 -0.00143 -0.00143 -0.88231 D36 -3.06185 -0.00002 0.00000 -0.00161 -0.00161 -3.06346 D37 1.22476 0.00000 0.00000 -0.00140 -0.00140 1.22335 D38 1.26026 -0.00002 0.00000 -0.00158 -0.00158 1.25868 D39 -0.92071 -0.00002 0.00000 -0.00175 -0.00175 -0.92246 D40 -2.91729 -0.00001 0.00000 -0.00155 -0.00155 -2.91884 D41 -3.01229 0.00000 0.00000 -0.00127 -0.00127 -3.01356 D42 1.08993 -0.00001 0.00000 -0.00145 -0.00145 1.08848 D43 -0.90665 0.00001 0.00000 -0.00125 -0.00125 -0.90789 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002215 0.001800 NO RMS Displacement 0.000708 0.001200 YES Predicted change in Energy=-1.119866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RHF|3-21G|C6H10|QL811|14-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||qlo datsOPTFREQ||0,1|C,-1.7860409732,0.9307396456,1.2285586909|H,-1.269656 3983,1.2788058488,2.104169959|C,-3.179901075,0.8988005737,1.2529481349 |H,-3.6809401729,1.2229916189,2.1464468292|C,-3.2480952508,2.458368382 3,-1.1001692334|H,-3.7885693805,2.0938634633,-1.9533862583|H,-3.787128 6286,3.1430145678,-0.4778110056|C,-1.8727024892,2.4889813844,-1.125425 4023|H,-1.3419696697,3.1978992308,-0.5234475431|H,-1.3480834728,2.1478 97621,-1.9980114218|C,-1.0877946631,0.7958020262,0.0575478589|H,-0.025 2830239,0.9539614848,0.0454814176|H,-1.4558359244,0.1731668238,-0.7320 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 15:29:22 2014.