Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4240. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DF T.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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-06 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: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.66D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.481246380 A.U. after 14 cycles NFock= 14 Conv=0.81D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D-01 1.23D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D-02 5.59D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-04 1.63D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D-07 5.58D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.45D-10 1.54D-06. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 9.04D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 250 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) (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 -- -10.19836 -10.19581 -10.18233 -10.18082 -10.17073 Alpha occ. eigenvalues -- -10.16879 -0.82759 -0.72361 -0.70842 -0.62656 Alpha occ. eigenvalues -- -0.57991 -0.50646 -0.49937 -0.44635 -0.41950 Alpha occ. eigenvalues -- -0.38279 -0.37201 -0.36430 -0.35651 -0.33491 Alpha occ. eigenvalues -- -0.31476 -0.24075 -0.22849 Alpha virt. eigenvalues -- -0.00541 0.00137 0.11082 0.11544 0.12007 Alpha virt. eigenvalues -- 0.14020 0.14477 0.16315 0.17859 0.20696 Alpha virt. eigenvalues -- 0.22396 0.24445 0.25238 0.27060 0.27668 Alpha virt. eigenvalues -- 0.38486 0.39184 0.46046 0.50304 0.54424 Alpha virt. eigenvalues -- 0.57614 0.59334 0.61046 0.61910 0.63594 Alpha virt. eigenvalues -- 0.66549 0.68496 0.69843 0.73244 0.75099 Alpha virt. eigenvalues -- 0.77953 0.79458 0.79842 0.85318 0.86167 Alpha virt. eigenvalues -- 0.87994 0.90144 0.90526 0.92845 0.93779 Alpha virt. eigenvalues -- 0.97183 0.97450 0.99638 1.02164 1.04122 Alpha virt. eigenvalues -- 1.07071 1.21830 1.23799 1.27960 1.34076 Alpha virt. eigenvalues -- 1.40606 1.45352 1.53614 1.54650 1.59751 Alpha virt. eigenvalues -- 1.72365 1.80741 1.82310 1.89459 1.92646 Alpha virt. eigenvalues -- 1.97026 2.06070 2.09055 2.09472 2.11143 Alpha virt. eigenvalues -- 2.16931 2.17981 2.20663 2.24299 2.26144 Alpha virt. eigenvalues -- 2.30298 2.32330 2.36914 2.45331 2.47301 Alpha virt. eigenvalues -- 2.57026 2.61269 2.63288 2.64546 2.89275 Alpha virt. eigenvalues -- 3.04652 4.10309 4.19930 4.26090 4.33077 Alpha virt. eigenvalues -- 4.43306 4.57386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857559 0.377585 0.613664 -0.053782 -0.010770 0.000116 2 H 0.377585 0.607726 -0.053600 -0.007946 -0.000109 0.000002 3 C 0.613664 -0.053600 4.871953 0.379936 -0.004342 0.000365 4 H -0.053782 -0.007946 0.379936 0.606020 0.001179 -0.000012 5 C -0.010770 -0.000109 -0.004342 0.001179 5.082610 0.368765 6 H 0.000116 0.000002 0.000365 -0.000012 0.368765 0.577020 7 H 0.000841 0.000012 -0.001790 0.000029 0.373801 -0.049385 8 C -0.000746 0.001299 -0.019752 -0.000185 0.389928 -0.037116 9 H -0.002429 -0.000007 0.001804 0.000028 -0.038397 0.005430 10 H 0.000228 -0.000015 0.000293 0.000003 -0.040432 -0.007444 11 C 0.466650 -0.062020 -0.058965 0.008539 -0.018865 0.000710 12 H -0.044445 -0.008490 0.011126 -0.000231 0.000937 -0.000019 13 H -0.039048 0.006474 -0.028074 -0.000164 -0.004611 0.000175 14 C -0.056898 0.008767 0.467289 -0.061374 0.240409 -0.004642 15 H -0.029401 -0.000247 -0.036455 0.006763 -0.015962 -0.000415 16 H 0.011572 -0.000212 -0.045198 -0.009393 -0.019925 0.000200 7 8 9 10 11 12 1 C 0.000841 -0.000746 -0.002429 0.000228 0.466650 -0.044445 2 H 0.000012 0.001299 -0.000007 -0.000015 -0.062020 -0.008490 3 C -0.001790 -0.019752 0.001804 0.000293 -0.058965 0.011126 4 H 0.000029 -0.000185 0.000028 0.000003 0.008539 -0.000231 5 C 0.373801 0.389928 -0.038397 -0.040432 -0.018865 0.000937 6 H -0.049385 -0.037116 0.005430 -0.007444 0.000710 -0.000019 7 H 0.578093 -0.036014 -0.009423 0.005255 0.001226 -0.000034 8 C -0.036014 5.076782 0.370990 0.366261 0.237409 -0.011049 9 H -0.009423 0.370990 0.583242 -0.046145 -0.014433 0.000246 10 H 0.005255 0.366261 -0.046145 0.587501 -0.007207 0.000409 11 C 0.001226 0.237409 -0.014433 -0.007207 5.075060 0.357479 12 H -0.000034 -0.011049 0.000246 0.000409 0.357479 0.609970 13 H 0.000028 -0.016859 0.000803 -0.000373 0.373735 -0.041171 14 C -0.013055 -0.028363 0.002074 0.001692 -0.044257 0.001433 15 H 0.000904 -0.008984 0.000112 0.000343 0.005290 0.000245 16 H -0.000099 0.002284 -0.000105 -0.000060 0.001664 -0.000088 13 14 15 16 1 C -0.039048 -0.056898 -0.029401 0.011572 2 H 0.006474 0.008767 -0.000247 -0.000212 3 C -0.028074 0.467289 -0.036455 -0.045198 4 H -0.000164 -0.061374 0.006763 -0.009393 5 C -0.004611 0.240409 -0.015962 -0.019925 6 H 0.000175 -0.004642 -0.000415 0.000200 7 H 0.000028 -0.013055 0.000904 -0.000099 8 C -0.016859 -0.028363 -0.008984 0.002284 9 H 0.000803 0.002074 0.000112 -0.000105 10 H -0.000373 0.001692 0.000343 -0.000060 11 C 0.373735 -0.044257 0.005290 0.001664 12 H -0.041171 0.001433 0.000245 -0.000088 13 H 0.577789 0.003721 0.008909 0.000201 14 C 0.003721 5.065794 0.372329 0.356964 15 H 0.008909 0.372329 0.577181 -0.040733 16 H 0.000201 0.356964 -0.040733 0.615381 Mulliken charges: 1 1 C -0.090696 2 H 0.130781 3 C -0.098253 4 H 0.130591 5 C -0.304214 6 H 0.146251 7 H 0.149611 8 C -0.285886 9 H 0.146210 10 H 0.139690 11 C -0.322017 12 H 0.123684 13 H 0.158465 14 C -0.311885 15 H 0.160122 16 H 0.127547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040086 3 C 0.032338 5 C -0.008352 8 C 0.000013 11 C -0.039868 14 C -0.024216 APT charges: 1 1 C -0.407707 2 H 0.536848 3 C -0.434676 4 H 0.529675 5 C -0.920660 6 H 0.579948 7 H 0.449506 8 C -0.988891 9 H 0.429615 10 H 0.551401 11 C -0.996199 12 H 0.487161 13 H 0.366962 14 C -1.020539 15 H 0.378430 16 H 0.459129 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129140 3 C 0.094999 5 C 0.108794 8 C -0.007876 11 C -0.142077 14 C -0.182981 Electronic spatial extent (au): = 620.0058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0800 Y= -0.0843 Z= -0.0300 Tot= 0.1201 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2077 YY= -38.1329 ZZ= -37.7974 XY= -0.1258 XZ= 0.3404 YZ= 0.1822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8383 YY= -1.0869 ZZ= -0.7514 XY= -0.1258 XZ= 0.3404 YZ= 0.1822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6973 YYY= -1.0092 ZZZ= 1.0811 XYY= -3.3430 XXY= 0.8868 XXZ= -2.6984 XZZ= 0.1834 YZZ= 0.0504 YYZ= -1.7054 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.1303 YYYY= -289.9901 ZZZZ= -91.5068 XXXY= -1.8850 XXXZ= 11.9574 YYYX= 0.7286 YYYZ= 1.1484 ZZZX= -3.5816 ZZZY= -0.1002 XXYY= -120.1676 XXZZ= -91.0644 YYZZ= -64.8887 XXYZ= 1.1766 YYXZ= 1.5637 ZZXY= -0.0179 N-N= 2.253785252494D+02 E-N=-9.928469290314D+02 KE= 2.322608424596D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 153.631 -2.341 109.290 2.177 1.268 67.282 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 0.013921345 0.008905877 0.019293003 2 1 0.006644869 0.004283260 0.009859509 3 6 -0.013160253 0.014173968 0.020794162 4 1 -0.006823099 0.005118897 0.009305477 5 6 0.063479519 -0.026388176 0.043126525 6 1 -0.010883471 -0.021723455 -0.000329472 7 1 -0.006301603 -0.001992047 0.011265014 8 6 -0.033611735 -0.011609228 0.029342211 9 1 0.006773030 -0.000742630 0.009011294 10 1 0.011113710 -0.017349188 -0.000975798 11 6 0.035285989 0.025776681 -0.044031491 12 1 0.018299572 0.005928391 -0.011318694 13 1 -0.002439490 -0.004641205 -0.020818538 14 6 -0.066896917 0.025573279 -0.046249189 15 1 0.002868215 -0.002526041 -0.022841558 16 1 -0.018269680 -0.002788383 -0.005432455 ------------------------------------------------------------------- Cartesian Forces: Max 0.066896917 RMS 0.022720830 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070508756 RMS 0.018587433 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 --- -0.04096 -0.00855 0.00074 0.00971 0.01182 Eigenvalues --- 0.01563 0.01764 0.02530 0.02835 0.03319 Eigenvalues --- 0.03387 0.03827 0.04145 0.04433 0.04841 Eigenvalues --- 0.05125 0.05631 0.06423 0.06713 0.07122 Eigenvalues --- 0.08234 0.08937 0.09638 0.11794 0.12098 Eigenvalues --- 0.13007 0.18651 0.20654 0.24108 0.36042 Eigenvalues --- 0.36415 0.36710 0.36964 0.38841 0.38889 Eigenvalues --- 0.38991 0.39163 0.39219 0.39383 0.44365 Eigenvalues --- 0.45298 0.70768 Eigenvectors required to have negative eigenvalues: R12 R9 R8 D15 D7 1 0.68337 0.61591 -0.13728 -0.11904 0.11612 A23 D10 D12 A28 A17 1 -0.09973 0.09609 -0.09156 -0.09008 -0.07829 RFO step: Lambda0=4.649825398D-02 Lambda=-8.79041038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.03671578 RMS(Int)= 0.00333142 Iteration 2 RMS(Cart)= 0.00452935 RMS(Int)= 0.00075749 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00075748 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02623 0.01189 0.00000 0.00728 0.00728 2.03351 R2 2.49296 0.07051 0.00000 0.02774 0.02817 2.52113 R3 2.64826 0.05068 0.00000 -0.00189 -0.00128 2.64699 R4 2.02623 0.01154 0.00000 0.00645 0.00645 2.03268 R5 2.64826 0.04509 0.00000 0.01070 0.01046 2.65872 R6 2.04922 0.00452 0.00000 0.00200 0.00200 2.05122 R7 2.04598 0.00552 0.00000 0.00246 0.00246 2.04843 R8 2.94727 -0.01454 0.00000 -0.07026 -0.07072 2.87655 R9 3.94618 -0.05913 0.00000 -0.04331 -0.04378 3.90240 R10 2.04602 0.00575 0.00000 0.00113 0.00113 2.04715 R11 2.04920 0.00515 0.00000 0.00211 0.00211 2.05130 R12 4.11009 -0.05336 0.00000 0.23141 0.23166 4.34175 R13 2.02201 0.01720 0.00000 0.00695 0.00695 2.02896 R14 2.02201 0.01488 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.01429 0.00000 0.00757 0.00757 2.02958 R16 2.02201 0.01770 0.00000 0.00950 0.00950 2.03151 A1 2.16494 -0.00814 0.00000 -0.01530 -0.01568 2.14927 A2 2.11732 -0.00807 0.00000 -0.00443 -0.00482 2.11250 A3 2.00092 0.01621 0.00000 0.01974 0.02043 2.02136 A4 2.16489 -0.00477 0.00000 -0.01549 -0.01549 2.14940 A5 2.00098 0.01046 0.00000 0.02350 0.02341 2.02439 A6 2.11732 -0.00569 0.00000 -0.00801 -0.00800 2.10931 A7 1.88204 0.01295 0.00000 0.02312 0.02104 1.90308 A8 1.93088 -0.00390 0.00000 0.01103 0.01293 1.94381 A9 2.14963 -0.02598 0.00000 -0.06102 -0.06206 2.08757 A10 1.92683 -0.00876 0.00000 0.01030 0.01072 1.93755 A11 1.86572 -0.01041 0.00000 -0.03055 -0.03121 1.83451 A12 1.69803 0.03664 0.00000 0.05232 0.05203 1.75006 A13 1.92678 -0.00286 0.00000 0.02595 0.02509 1.95187 A14 1.93093 0.00489 0.00000 0.02910 0.02867 1.95960 A15 1.88075 0.01777 0.00000 -0.01638 -0.01645 1.86430 A16 1.88212 0.00644 0.00000 0.02281 0.02137 1.90349 A17 1.78732 -0.00788 0.00000 -0.03893 -0.03900 1.74832 A18 2.04983 -0.01926 0.00000 -0.02382 -0.02326 2.02657 A19 2.02261 -0.04307 0.00000 -0.06860 -0.06822 1.95439 A20 1.91063 0.02572 0.00000 0.03990 0.03915 1.94978 A21 1.91063 0.01706 0.00000 0.04028 0.03683 1.94746 A22 1.93872 0.00367 0.00000 0.01278 0.01318 1.95189 A23 1.76391 0.00048 0.00000 -0.04957 -0.04901 1.71490 A24 1.91063 -0.00461 0.00000 0.02418 0.02296 1.93359 A25 2.13496 -0.05317 0.00000 -0.03237 -0.03194 2.10303 A26 1.91063 0.02559 0.00000 0.03311 0.03216 1.94279 A27 1.91063 0.01932 0.00000 0.01480 0.01478 1.92541 A28 1.82810 -0.00301 0.00000 -0.02287 -0.02270 1.80540 A29 1.75660 0.01839 0.00000 0.00385 0.00384 1.76044 A30 1.91063 -0.00695 0.00000 0.00235 0.00200 1.91263 D1 0.00023 0.00305 0.00000 -0.00862 -0.00841 -0.00818 D2 -3.14152 -0.00087 0.00000 -0.02227 -0.02158 3.12008 D3 3.14108 0.00939 0.00000 0.00453 0.00450 -3.13761 D4 -0.00068 0.00547 0.00000 -0.00911 -0.00868 -0.00935 D5 -2.20921 0.00114 0.00000 -0.00731 -0.00696 -2.21617 D6 -0.00038 -0.00600 0.00000 -0.01012 -0.01091 -0.01129 D7 2.09402 0.01455 0.00000 0.06859 0.06995 2.16397 D8 0.93311 -0.00501 0.00000 -0.02006 -0.01957 0.91354 D9 -3.14125 -0.01216 0.00000 -0.02288 -0.02351 3.11842 D10 -1.04685 0.00840 0.00000 0.05584 0.05734 -0.98951 D11 -1.09742 0.01438 0.00000 -0.01812 -0.01821 -1.11563 D12 1.04753 -0.00899 0.00000 -0.04554 -0.04628 1.00126 D13 -3.14126 0.01000 0.00000 -0.01332 -0.01344 3.12849 D14 2.04402 0.01058 0.00000 -0.03136 -0.03107 2.01296 D15 -2.09422 -0.01279 0.00000 -0.05877 -0.05913 -2.15334 D16 0.00018 0.00620 0.00000 -0.02655 -0.02629 -0.02611 D17 2.08283 0.00939 0.00000 0.06875 0.06905 2.15187 D18 0.00083 0.00009 0.00000 0.00520 0.00465 0.00548 D19 -2.26155 0.00803 0.00000 0.02717 0.02658 -2.23497 D20 0.00093 0.00138 0.00000 0.02635 0.02676 0.02769 D21 -2.08106 -0.00792 0.00000 -0.03720 -0.03764 -2.11871 D22 1.93974 0.00002 0.00000 -0.01523 -0.01571 1.92403 D23 -1.93836 -0.00110 0.00000 0.03371 0.03406 -1.90431 D24 2.26283 -0.01040 0.00000 -0.02984 -0.03034 2.23248 D25 0.00045 -0.00245 0.00000 -0.00786 -0.00841 -0.00796 D26 3.05716 0.00058 0.00000 0.03020 0.02903 3.08619 D27 0.87451 0.00810 0.00000 0.03021 0.02895 0.90346 D28 -1.10801 0.00980 0.00000 0.03356 0.03260 -1.07540 D29 -1.03544 -0.01294 0.00000 -0.01841 -0.01786 -1.05330 D30 3.06509 -0.00542 0.00000 -0.01840 -0.01794 3.04715 D31 1.08258 -0.00373 0.00000 -0.01505 -0.01428 1.06829 D32 0.95356 -0.01101 0.00000 0.00470 0.00445 0.95801 D33 -1.22910 -0.00349 0.00000 0.00471 0.00438 -1.22472 D34 3.07158 -0.00179 0.00000 0.00806 0.00803 3.07961 D35 -0.87393 0.00549 0.00000 0.02019 0.01941 -0.85452 D36 -3.06856 0.00218 0.00000 0.01034 0.01030 -3.05826 D37 1.18891 0.00572 0.00000 0.00344 0.00464 1.19355 D38 1.15821 0.00579 0.00000 0.02458 0.02366 1.18187 D39 -1.03642 0.00248 0.00000 0.01472 0.01456 -1.02186 D40 -3.06214 0.00602 0.00000 0.00783 0.00890 -3.05324 D41 -3.06752 -0.00185 0.00000 0.01304 0.01216 -3.05537 D42 1.02103 -0.00515 0.00000 0.00319 0.00305 1.02408 D43 -1.00468 -0.00162 0.00000 -0.00371 -0.00261 -1.00729 Item Value Threshold Converged? Maximum Force 0.070509 0.000450 NO RMS Force 0.018587 0.000300 NO Maximum Displacement 0.112646 0.001800 NO RMS Displacement 0.038862 0.001200 NO Predicted change in Energy=-1.130446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.775689 0.871466 1.381161 2 1 0 -1.201355 0.898533 2.290764 3 6 0 -3.109379 0.897757 1.359556 4 1 0 -3.711377 0.940635 2.249937 5 6 0 -3.409576 2.448085 -1.228699 6 1 0 -3.833728 2.398133 -2.226608 7 1 0 -3.802322 3.321514 -0.720866 8 6 0 -1.888380 2.480723 -1.273505 9 1 0 -1.489009 3.351656 -0.768005 10 1 0 -1.505952 2.453833 -2.289055 11 6 0 -1.146265 0.820658 0.130852 12 1 0 -0.076653 0.825011 0.224108 13 1 0 -1.475082 -0.024616 -0.442478 14 6 0 -3.705747 0.882828 0.085354 15 1 0 -3.399554 0.021810 -0.478905 16 1 0 -4.777028 0.892976 0.174467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076090 0.000000 3 C 1.334124 2.123135 0.000000 4 H 2.122838 2.510706 1.075648 0.000000 5 C 3.459290 4.434408 3.031947 3.803209 0.000000 6 H 4.425182 5.439194 3.954286 4.709429 1.085459 7 H 3.811627 4.658947 3.268475 3.808218 1.083985 8 C 3.106390 3.959715 3.305999 4.255565 1.522206 9 H 3.294305 3.931492 3.629564 4.456446 2.171924 10 H 4.005887 4.846285 4.278401 5.268407 2.179029 11 C 1.400725 2.162018 2.317213 3.329371 3.101528 12 H 2.056126 2.354024 3.239130 4.162760 3.981632 13 H 2.054018 2.897886 2.601735 3.630678 3.236458 14 C 2.324730 3.337074 1.406936 2.165362 2.065063 15 H 2.611264 3.643046 2.057042 2.896213 2.539508 16 H 3.234905 4.155019 2.045852 2.333551 2.501433 6 7 8 9 10 6 H 0.000000 7 H 1.766600 0.000000 8 C 2.167858 2.162294 0.000000 9 H 2.921376 2.313990 1.083306 0.000000 10 H 2.329280 2.912971 1.085502 1.766342 0.000000 11 C 3.907493 3.746244 2.297557 2.707650 2.941527 12 H 4.753560 4.583243 2.875166 3.059898 3.318425 13 H 3.823093 4.085356 2.671730 3.391957 3.090875 14 C 2.767254 2.570313 2.775354 3.425969 3.597912 15 H 2.981590 3.332989 2.993541 3.849888 3.574508 16 H 2.986716 2.765767 3.600257 4.212414 4.382368 11 12 13 14 15 11 C 0.000000 12 H 1.073678 0.000000 13 H 1.072994 1.766863 0.000000 14 C 2.560642 3.632206 2.465346 0.000000 15 H 2.467240 3.490133 1.925377 1.074008 0.000000 16 H 3.631745 4.701129 3.482161 1.075029 1.755921 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 -1.555340 0.438597 -0.311010 2 1 0 -2.392609 0.846121 -0.850336 3 6 0 -1.269944 -0.864347 -0.283216 4 1 0 -1.859376 -1.606608 -0.791779 5 6 0 1.745673 -0.582334 -0.144568 6 1 0 2.614056 -0.828967 0.458180 7 1 0 1.881446 -0.985083 -1.141754 8 6 0 1.510995 0.920977 -0.190326 9 1 0 1.496797 1.295791 -1.206625 10 1 0 2.253087 1.470844 0.379990 11 6 0 -0.681482 1.269773 0.401415 12 1 0 -0.958519 2.303582 0.316121 13 1 0 -0.611312 0.978092 1.431616 14 6 0 -0.124102 -1.229050 0.447198 15 1 0 -0.190582 -0.900411 1.467526 16 1 0 0.012211 -2.295058 0.420103 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0312502 3.1076831 2.1900082 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0600481616 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.83D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 0.003816 0.001372 -0.016845 Ang= 1.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492584341 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0100 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 0.008191572 0.005776501 0.012615013 2 1 0.004804171 0.005437895 0.007653997 3 6 -0.007785138 0.010352574 0.013759754 4 1 -0.005049957 0.005934497 0.007012423 5 6 0.052725051 -0.022893514 0.037082379 6 1 -0.009750706 -0.019426298 0.001312401 7 1 -0.006070099 -0.002740431 0.009152488 8 6 -0.026235058 -0.007080797 0.022781544 9 1 0.006575320 -0.002163250 0.008092058 10 1 0.009707901 -0.015961162 -0.000079232 11 6 0.026943067 0.017917809 -0.030895150 12 1 0.014024433 0.005276032 -0.009206904 13 1 -0.002800285 -0.001221459 -0.018203252 14 6 -0.055081506 0.023428913 -0.037955910 15 1 0.003818477 -0.000280845 -0.018670833 16 1 -0.014017242 -0.002356465 -0.004450777 ------------------------------------------------------------------- Cartesian Forces: Max 0.055081506 RMS 0.018313947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053141388 RMS 0.015090851 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 --- -0.04326 -0.00764 0.00074 0.00970 0.01185 Eigenvalues --- 0.01567 0.01766 0.02529 0.02837 0.03329 Eigenvalues --- 0.03416 0.03824 0.04147 0.04428 0.04881 Eigenvalues --- 0.05122 0.05628 0.06411 0.06708 0.07094 Eigenvalues --- 0.08209 0.08928 0.09628 0.11791 0.12094 Eigenvalues --- 0.12988 0.18640 0.20650 0.24077 0.36042 Eigenvalues --- 0.36415 0.36710 0.36963 0.38840 0.38889 Eigenvalues --- 0.38991 0.39163 0.39218 0.39380 0.44350 Eigenvalues --- 0.45312 0.70675 Eigenvectors required to have negative eigenvalues: R12 R9 R8 D7 D15 1 -0.69360 -0.60117 0.13180 -0.12347 0.11960 D10 A23 D12 A28 D17 1 -0.10576 0.10229 0.09391 0.08721 -0.08134 RFO step: Lambda0=3.645093903D-02 Lambda=-7.01311991D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.03778591 RMS(Int)= 0.00325658 Iteration 2 RMS(Cart)= 0.00443267 RMS(Int)= 0.00077124 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00077124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 0.00917 0.00000 0.00626 0.00626 2.03978 R2 2.52113 0.05314 0.00000 0.02496 0.02534 2.54647 R3 2.64699 0.03873 0.00000 -0.00546 -0.00494 2.64205 R4 2.03268 0.00887 0.00000 0.00542 0.00542 2.03810 R5 2.65872 0.03389 0.00000 0.00758 0.00740 2.66612 R6 2.05122 0.00350 0.00000 0.00159 0.00159 2.05281 R7 2.04843 0.00428 0.00000 0.00202 0.00202 2.05046 R8 2.87655 -0.01173 0.00000 -0.06182 -0.06224 2.81431 R9 3.90240 -0.05298 0.00000 -0.06430 -0.06469 3.83772 R10 2.04715 0.00446 0.00000 0.00058 0.00058 2.04773 R11 2.05130 0.00389 0.00000 0.00124 0.00124 2.05255 R12 4.34175 -0.04522 0.00000 0.23014 0.23031 4.57207 R13 2.02896 0.01319 0.00000 0.00556 0.00556 2.03452 R14 2.02767 0.01155 0.00000 0.00424 0.00424 2.03190 R15 2.02958 0.01112 0.00000 0.00654 0.00654 2.03612 R16 2.03151 0.01358 0.00000 0.00808 0.00808 2.03959 A1 2.14927 -0.00708 0.00000 -0.01554 -0.01582 2.13344 A2 2.11250 -0.00677 0.00000 -0.00463 -0.00494 2.10756 A3 2.02136 0.01380 0.00000 0.02003 0.02056 2.04192 A4 2.14940 -0.00407 0.00000 -0.01516 -0.01514 2.13426 A5 2.02439 0.00857 0.00000 0.02267 0.02255 2.04694 A6 2.10931 -0.00454 0.00000 -0.00768 -0.00765 2.10166 A7 1.90308 0.00970 0.00000 0.01912 0.01679 1.91987 A8 1.94381 -0.00073 0.00000 0.01453 0.01629 1.96011 A9 2.08757 -0.02385 0.00000 -0.06592 -0.06689 2.02068 A10 1.93755 -0.00590 0.00000 0.01273 0.01312 1.95067 A11 1.83451 -0.00929 0.00000 -0.03150 -0.03223 1.80228 A12 1.75006 0.03021 0.00000 0.05298 0.05269 1.80275 A13 1.95187 -0.00107 0.00000 0.02620 0.02510 1.97697 A14 1.95960 0.00503 0.00000 0.02982 0.02918 1.98878 A15 1.86430 0.01343 0.00000 -0.02203 -0.02214 1.84215 A16 1.90349 0.00492 0.00000 0.02190 0.02033 1.92383 A17 1.74832 -0.00740 0.00000 -0.03863 -0.03855 1.70976 A18 2.02657 -0.01633 0.00000 -0.02326 -0.02257 2.00399 A19 1.95439 -0.03423 0.00000 -0.06686 -0.06641 1.88798 A20 1.94978 0.02011 0.00000 0.03751 0.03663 1.98642 A21 1.94746 0.01233 0.00000 0.03587 0.03224 1.97970 A22 1.95189 0.00287 0.00000 0.01331 0.01367 1.96556 A23 1.71490 -0.00006 0.00000 -0.05285 -0.05221 1.66269 A24 1.93359 -0.00383 0.00000 0.02361 0.02236 1.95596 A25 2.10303 -0.04297 0.00000 -0.02797 -0.02754 2.07549 A26 1.94279 0.01933 0.00000 0.02821 0.02740 1.97019 A27 1.92541 0.01565 0.00000 0.01297 0.01295 1.93835 A28 1.80540 -0.00253 0.00000 -0.02000 -0.01988 1.78551 A29 1.76044 0.01541 0.00000 0.00227 0.00222 1.76266 A30 1.91263 -0.00540 0.00000 0.00219 0.00190 1.91454 D1 -0.00818 0.00259 0.00000 -0.00911 -0.00892 -0.01709 D2 3.12008 -0.00070 0.00000 -0.02330 -0.02270 3.09738 D3 -3.13761 0.00782 0.00000 0.00338 0.00336 -3.13424 D4 -0.00935 0.00453 0.00000 -0.01080 -0.01042 -0.01978 D5 -2.21617 0.00200 0.00000 -0.00508 -0.00477 -2.22095 D6 -0.01129 -0.00529 0.00000 -0.01040 -0.01111 -0.02240 D7 2.16397 0.01421 0.00000 0.07616 0.07738 2.24134 D8 0.91354 -0.00312 0.00000 -0.01738 -0.01695 0.89659 D9 3.11842 -0.01041 0.00000 -0.02270 -0.02329 3.09514 D10 -0.98951 0.00909 0.00000 0.06386 0.06520 -0.92430 D11 -1.11563 0.01164 0.00000 -0.02034 -0.02042 -1.13605 D12 1.00126 -0.00904 0.00000 -0.04536 -0.04594 0.95531 D13 3.12849 0.00802 0.00000 -0.01448 -0.01461 3.11388 D14 2.01296 0.00843 0.00000 -0.03425 -0.03400 1.97895 D15 -2.15334 -0.01225 0.00000 -0.05926 -0.05952 -2.21287 D16 -0.02611 0.00481 0.00000 -0.02839 -0.02819 -0.05431 D17 2.15187 0.00922 0.00000 0.07291 0.07327 2.22514 D18 0.00548 -0.00018 0.00000 0.00241 0.00180 0.00728 D19 -2.23497 0.00713 0.00000 0.02809 0.02753 -2.20744 D20 0.02769 0.00144 0.00000 0.02953 0.03001 0.05770 D21 -2.11871 -0.00795 0.00000 -0.04097 -0.04145 -2.16016 D22 1.92403 -0.00064 0.00000 -0.01529 -0.01572 1.90831 D23 -1.90431 -0.00060 0.00000 0.03523 0.03563 -1.86868 D24 2.23248 -0.00999 0.00000 -0.03527 -0.03584 2.19665 D25 -0.00796 -0.00268 0.00000 -0.00959 -0.01011 -0.01807 D26 3.08619 0.00025 0.00000 0.02935 0.02807 3.11426 D27 0.90346 0.00654 0.00000 0.02851 0.02721 0.93067 D28 -1.07540 0.00785 0.00000 0.03164 0.03057 -1.04483 D29 -1.05330 -0.01106 0.00000 -0.01717 -0.01654 -1.06985 D30 3.04715 -0.00476 0.00000 -0.01800 -0.01740 3.02975 D31 1.06829 -0.00346 0.00000 -0.01488 -0.01404 1.05425 D32 0.95801 -0.00892 0.00000 0.00668 0.00649 0.96450 D33 -1.22472 -0.00262 0.00000 0.00585 0.00563 -1.21909 D34 3.07961 -0.00132 0.00000 0.00897 0.00899 3.08860 D35 -0.85452 0.00386 0.00000 0.01811 0.01727 -0.83725 D36 -3.05826 0.00181 0.00000 0.01035 0.01029 -3.04797 D37 1.19355 0.00516 0.00000 0.00617 0.00731 1.20086 D38 1.18187 0.00424 0.00000 0.02268 0.02181 1.20368 D39 -1.02186 0.00220 0.00000 0.01492 0.01483 -1.00703 D40 -3.05324 0.00554 0.00000 0.01075 0.01186 -3.04138 D41 -3.05537 -0.00200 0.00000 0.01360 0.01267 -3.04269 D42 1.02408 -0.00405 0.00000 0.00584 0.00569 1.02978 D43 -1.00729 -0.00070 0.00000 0.00166 0.00272 -1.00458 Item Value Threshold Converged? Maximum Force 0.053141 0.000450 NO RMS Force 0.015091 0.000300 NO Maximum Displacement 0.111011 0.001800 NO RMS Displacement 0.039819 0.001200 NO Predicted change in Energy=-1.010257D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766078 0.865251 1.383185 2 1 0 -1.218956 0.920570 2.312009 3 6 0 -3.111874 0.916168 1.337547 4 1 0 -3.715700 0.999379 2.227305 5 6 0 -3.399746 2.442678 -1.206575 6 1 0 -3.868166 2.357655 -2.182996 7 1 0 -3.811406 3.291246 -0.670094 8 6 0 -1.914868 2.513582 -1.296231 9 1 0 -1.493991 3.360650 -0.767504 10 1 0 -1.532272 2.477191 -2.312125 11 6 0 -1.092991 0.766448 0.161747 12 1 0 -0.020409 0.775048 0.254539 13 1 0 -1.438838 -0.045471 -0.452511 14 6 0 -3.717160 0.890037 0.063401 15 1 0 -3.411392 0.043165 -0.528419 16 1 0 -4.793249 0.907405 0.144799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079405 0.000000 3 C 1.347532 2.129022 0.000000 4 H 2.128745 2.499423 1.078517 0.000000 5 C 3.444416 4.410565 2.980882 3.738243 0.000000 6 H 4.400419 5.411893 3.878670 4.617240 1.086299 7 H 3.779521 4.608019 3.187627 3.695502 1.085055 8 C 3.149350 4.005168 3.304745 4.236875 1.489271 9 H 3.305527 3.938659 3.608916 4.413668 2.160407 10 H 4.038358 4.889156 4.272241 5.249544 2.170459 11 C 1.398113 2.159455 2.341113 3.346548 3.162778 12 H 2.080706 2.385555 3.278716 4.194914 4.041752 13 H 2.075158 2.936690 2.632130 3.668409 3.256479 14 C 2.355667 3.361278 1.410851 2.166665 2.030833 15 H 2.652756 3.693865 2.081748 2.932740 2.493529 16 H 3.270954 4.180017 2.061491 2.346572 2.474898 6 7 8 9 10 6 H 0.000000 7 H 1.778675 0.000000 8 C 2.150823 2.143283 0.000000 9 H 2.940464 2.320500 1.083611 0.000000 10 H 2.342513 2.924620 1.086161 1.779837 0.000000 11 C 3.966277 3.802150 2.419433 2.784635 3.039680 12 H 4.821976 4.643044 3.002726 3.146641 3.430858 13 H 3.830304 4.100012 2.736278 3.421099 3.135397 14 C 2.687565 2.512509 2.780783 3.425903 3.596654 15 H 2.881515 3.275685 2.988658 3.839178 3.554881 16 H 2.894414 2.703842 3.597422 4.211391 4.374320 11 12 13 14 15 11 C 0.000000 12 H 1.076623 0.000000 13 H 1.075237 1.784688 0.000000 14 C 2.628917 3.703474 2.516365 0.000000 15 H 2.524767 3.556324 1.976003 1.077468 0.000000 16 H 3.702980 4.775936 3.537913 1.079303 1.763424 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 -1.577448 0.376773 -0.319184 2 1 0 -2.421923 0.717344 -0.898830 3 6 0 -1.203698 -0.917454 -0.285562 4 1 0 -1.737039 -1.685230 -0.823397 5 6 0 1.745815 -0.511046 -0.141136 6 1 0 2.594398 -0.767855 0.486559 7 1 0 1.870328 -0.943270 -1.128569 8 6 0 1.515599 0.958859 -0.206759 9 1 0 1.454269 1.337790 -1.220102 10 1 0 2.226993 1.542732 0.370092 11 6 0 -0.801078 1.280696 0.412179 12 1 0 -1.117638 2.304963 0.313267 13 1 0 -0.668864 0.996250 1.440646 14 6 0 -0.051512 -1.238591 0.462663 15 1 0 -0.106150 -0.897457 1.483241 16 1 0 0.139555 -2.300682 0.443889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9328862 3.0812206 2.1706032 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1526322739 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999774 0.004011 0.001518 -0.020811 Ang= 2.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.502582134 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0102 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 0.004842117 0.003457261 0.007695037 2 1 0.003451527 0.006245471 0.005641510 3 6 -0.004871913 0.006556240 0.008667544 4 1 -0.003575905 0.006361634 0.005076501 5 6 0.041008279 -0.019032998 0.031145169 6 1 -0.008141019 -0.016914287 0.002360007 7 1 -0.005511862 -0.003003335 0.007201292 8 6 -0.019021128 -0.002622940 0.016531464 9 1 0.006271753 -0.003222639 0.007213267 10 1 0.008325718 -0.014688816 0.000596240 11 6 0.020095488 0.011133348 -0.020167236 12 1 0.010588161 0.004406612 -0.007249183 13 1 -0.002709716 0.001585783 -0.016054095 14 6 -0.044534250 0.020438396 -0.030134287 15 1 0.004300058 0.001254039 -0.014911431 16 1 -0.010517310 -0.001953768 -0.003611799 ------------------------------------------------------------------- Cartesian Forces: Max 0.044534250 RMS 0.014401753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045490586 RMS 0.012057704 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 --- -0.04625 -0.00477 0.00075 0.00969 0.01193 Eigenvalues --- 0.01570 0.01767 0.02526 0.02835 0.03329 Eigenvalues --- 0.03520 0.03812 0.04153 0.04417 0.04957 Eigenvalues --- 0.05117 0.05617 0.06378 0.06692 0.07033 Eigenvalues --- 0.08166 0.08898 0.09610 0.11786 0.12079 Eigenvalues --- 0.12928 0.18606 0.20638 0.24085 0.36042 Eigenvalues --- 0.36415 0.36710 0.36961 0.38839 0.38889 Eigenvalues --- 0.38990 0.39160 0.39216 0.39378 0.44307 Eigenvalues --- 0.45316 0.70574 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 R8 1 -0.69748 -0.59174 -0.13261 0.12139 0.12120 D10 A23 D12 D17 A28 1 -0.11724 0.10572 0.09689 -0.08683 0.08530 RFO step: Lambda0=2.636530895D-02 Lambda=-5.45702034D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03889961 RMS(Int)= 0.00328258 Iteration 2 RMS(Cart)= 0.00448727 RMS(Int)= 0.00074689 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00074689 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03978 0.00692 0.00000 0.00538 0.00538 2.04516 R2 2.54647 0.03990 0.00000 0.02319 0.02348 2.56995 R3 2.64205 0.02903 0.00000 -0.00791 -0.00749 2.63456 R4 2.03810 0.00668 0.00000 0.00451 0.00451 2.04261 R5 2.66612 0.02470 0.00000 0.00533 0.00518 2.67131 R6 2.05281 0.00271 0.00000 0.00152 0.00152 2.05433 R7 2.05046 0.00330 0.00000 0.00186 0.00186 2.05232 R8 2.81431 -0.00766 0.00000 -0.04358 -0.04394 2.77038 R9 3.83772 -0.04549 0.00000 -0.08871 -0.08903 3.74869 R10 2.04773 0.00344 0.00000 0.00015 0.00015 2.04788 R11 2.05255 0.00287 0.00000 0.00035 0.00035 2.05290 R12 4.57207 -0.03720 0.00000 0.22990 0.23004 4.80211 R13 2.03452 0.00996 0.00000 0.00457 0.00457 2.03910 R14 2.03190 0.00885 0.00000 0.00327 0.00327 2.03517 R15 2.03612 0.00843 0.00000 0.00565 0.00565 2.04177 R16 2.03959 0.01018 0.00000 0.00700 0.00700 2.04659 A1 2.13344 -0.00596 0.00000 -0.01505 -0.01525 2.11819 A2 2.10756 -0.00561 0.00000 -0.00539 -0.00563 2.10193 A3 2.04192 0.01149 0.00000 0.02022 0.02062 2.06254 A4 2.13426 -0.00329 0.00000 -0.01389 -0.01387 2.12040 A5 2.04694 0.00674 0.00000 0.02088 0.02075 2.06769 A6 2.10166 -0.00351 0.00000 -0.00731 -0.00728 2.09438 A7 1.91987 0.00678 0.00000 0.01480 0.01286 1.93273 A8 1.96011 0.00130 0.00000 0.01232 0.01381 1.97391 A9 2.02068 -0.02111 0.00000 -0.06569 -0.06635 1.95433 A10 1.95067 -0.00366 0.00000 0.01153 0.01178 1.96245 A11 1.80228 -0.00809 0.00000 -0.02683 -0.02740 1.77488 A12 1.80275 0.02427 0.00000 0.05222 0.05184 1.85459 A13 1.97697 0.00007 0.00000 0.02486 0.02347 2.00044 A14 1.98878 0.00483 0.00000 0.02943 0.02850 2.01728 A15 1.84215 0.00981 0.00000 -0.02857 -0.02867 1.81348 A16 1.92383 0.00365 0.00000 0.02295 0.02134 1.94517 A17 1.70976 -0.00673 0.00000 -0.03836 -0.03817 1.67159 A18 2.00399 -0.01362 0.00000 -0.02216 -0.02140 1.98259 A19 1.88798 -0.02660 0.00000 -0.06444 -0.06390 1.82407 A20 1.98642 0.01527 0.00000 0.03461 0.03360 2.02001 A21 1.97970 0.00874 0.00000 0.03281 0.02901 2.00870 A22 1.96556 0.00216 0.00000 0.01372 0.01405 1.97961 A23 1.66269 -0.00064 0.00000 -0.05732 -0.05657 1.60612 A24 1.95596 -0.00311 0.00000 0.02203 0.02074 1.97669 A25 2.07549 -0.03396 0.00000 -0.02192 -0.02149 2.05400 A26 1.97019 0.01422 0.00000 0.02381 0.02324 1.99342 A27 1.93835 0.01249 0.00000 0.01066 0.01061 1.94897 A28 1.78551 -0.00208 0.00000 -0.01524 -0.01520 1.77032 A29 1.76266 0.01247 0.00000 -0.00061 -0.00067 1.76199 A30 1.91454 -0.00405 0.00000 -0.00018 -0.00038 1.91415 D1 -0.01709 0.00219 0.00000 -0.00955 -0.00936 -0.02645 D2 3.09738 -0.00065 0.00000 -0.02348 -0.02296 3.07442 D3 -3.13424 0.00645 0.00000 0.00071 0.00076 -3.13348 D4 -0.01978 0.00361 0.00000 -0.01321 -0.01284 -0.03261 D5 -2.22095 0.00258 0.00000 -0.00503 -0.00479 -2.22573 D6 -0.02240 -0.00434 0.00000 -0.01239 -0.01303 -0.03543 D7 2.24134 0.01354 0.00000 0.08202 0.08313 2.32447 D8 0.89659 -0.00161 0.00000 -0.01529 -0.01496 0.88164 D9 3.09514 -0.00854 0.00000 -0.02265 -0.02320 3.07194 D10 -0.92430 0.00934 0.00000 0.07176 0.07296 -0.85134 D11 -1.13605 0.00917 0.00000 -0.02466 -0.02469 -1.16074 D12 0.95531 -0.00851 0.00000 -0.04263 -0.04302 0.91229 D13 3.11388 0.00628 0.00000 -0.01701 -0.01713 3.09675 D14 1.97895 0.00639 0.00000 -0.03843 -0.03820 1.94075 D15 -2.21287 -0.01129 0.00000 -0.05640 -0.05653 -2.26940 D16 -0.05431 0.00350 0.00000 -0.03078 -0.03063 -0.08494 D17 2.22514 0.00880 0.00000 0.07466 0.07507 2.30021 D18 0.00728 -0.00060 0.00000 -0.00515 -0.00578 0.00151 D19 -2.20744 0.00617 0.00000 0.02520 0.02472 -2.18271 D20 0.05770 0.00166 0.00000 0.03688 0.03742 0.09513 D21 -2.16016 -0.00774 0.00000 -0.04293 -0.04342 -2.20358 D22 1.90831 -0.00097 0.00000 -0.01258 -0.01292 1.89539 D23 -1.86868 -0.00005 0.00000 0.03626 0.03665 -1.83203 D24 2.19665 -0.00945 0.00000 -0.04355 -0.04420 2.15245 D25 -0.01807 -0.00268 0.00000 -0.01320 -0.01370 -0.03177 D26 3.11426 -0.00025 0.00000 0.02668 0.02551 3.13977 D27 0.93067 0.00499 0.00000 0.02231 0.02122 0.95189 D28 -1.04483 0.00594 0.00000 0.02734 0.02640 -1.01843 D29 -1.06985 -0.00917 0.00000 -0.01008 -0.00959 -1.07944 D30 3.02975 -0.00393 0.00000 -0.01445 -0.01389 3.01586 D31 1.05425 -0.00298 0.00000 -0.00942 -0.00871 1.04555 D32 0.96450 -0.00702 0.00000 0.01224 0.01209 0.97659 D33 -1.21909 -0.00178 0.00000 0.00787 0.00780 -1.21129 D34 3.08860 -0.00082 0.00000 0.01290 0.01298 3.10158 D35 -0.83725 0.00259 0.00000 0.01813 0.01719 -0.82007 D36 -3.04797 0.00149 0.00000 0.01246 0.01236 -3.03561 D37 1.20086 0.00466 0.00000 0.01270 0.01376 1.21463 D38 1.20368 0.00301 0.00000 0.02176 0.02093 1.22461 D39 -1.00703 0.00191 0.00000 0.01610 0.01611 -0.99092 D40 -3.04138 0.00508 0.00000 0.01633 0.01751 -3.02388 D41 -3.04269 -0.00198 0.00000 0.01740 0.01638 -3.02632 D42 1.02978 -0.00307 0.00000 0.01173 0.01156 1.04133 D43 -1.00458 0.00010 0.00000 0.01197 0.01295 -0.99162 Item Value Threshold Converged? Maximum Force 0.045491 0.000450 NO RMS Force 0.012058 0.000300 NO Maximum Displacement 0.108778 0.001800 NO RMS Displacement 0.040895 0.001200 NO Predicted change in Energy=-8.684353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756863 0.858891 1.383693 2 1 0 -1.237046 0.941161 2.329365 3 6 0 -3.112779 0.935566 1.312304 4 1 0 -3.718889 1.056942 2.199011 5 6 0 -3.395885 2.434337 -1.180223 6 1 0 -3.906325 2.313128 -2.132352 7 1 0 -3.823112 3.258858 -0.617086 8 6 0 -1.940574 2.545354 -1.317927 9 1 0 -1.496602 3.367420 -0.768855 10 1 0 -1.560390 2.495216 -2.334340 11 6 0 -1.042370 0.712293 0.195561 12 1 0 0.032414 0.722889 0.290748 13 1 0 -1.403426 -0.060352 -0.462098 14 6 0 -3.723367 0.903209 0.037791 15 1 0 -3.418243 0.070041 -0.578749 16 1 0 -4.803638 0.926050 0.111237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082253 0.000000 3 C 1.359958 2.133733 0.000000 4 H 2.133896 2.487959 1.080902 0.000000 5 C 3.426674 4.382620 2.922183 3.663436 0.000000 6 H 4.370077 5.377198 3.793817 4.513739 1.087102 7 H 3.745978 4.554232 3.102387 3.576269 1.086039 8 C 3.190088 4.046125 3.299030 4.212674 1.466021 9 H 3.315708 3.943738 3.585689 4.368649 2.155724 10 H 4.066932 4.926437 4.259159 5.222932 2.169040 11 C 1.394148 2.154854 2.362956 3.361003 3.224476 12 H 2.101080 2.411458 3.313767 4.222005 4.104393 13 H 2.092097 2.970350 2.657489 3.700164 3.272471 14 C 2.383392 3.381500 1.413594 2.166685 1.983722 15 H 2.689545 3.738127 2.102029 2.963159 2.439705 16 H 3.302499 4.200107 2.074043 2.356398 2.434043 6 7 8 9 10 6 H 0.000000 7 H 1.788116 0.000000 8 C 2.140419 2.131716 0.000000 9 H 2.962672 2.333981 1.083690 0.000000 10 H 2.361646 2.941432 1.086347 1.793196 0.000000 11 C 4.022946 3.857190 2.541167 2.861140 3.138082 12 H 4.890188 4.703231 3.130798 3.233294 3.545314 13 H 3.832449 4.110482 2.794758 3.442732 3.171885 14 C 2.594392 2.447018 2.777221 3.417820 3.583289 15 H 2.771885 3.214645 2.976081 3.821198 3.523519 16 H 2.786189 2.633226 3.586333 4.203729 4.354513 11 12 13 14 15 11 C 0.000000 12 H 1.079043 0.000000 13 H 1.076967 1.800523 0.000000 14 C 2.692412 3.768606 2.561340 0.000000 15 H 2.580081 3.617909 2.022398 1.080458 0.000000 16 H 3.768280 4.843645 3.586522 1.083006 1.768658 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 -1.598390 0.301664 -0.326419 2 1 0 -2.446497 0.568367 -0.943555 3 6 0 -1.125522 -0.972789 -0.285768 4 1 0 -1.594583 -1.767275 -0.848904 5 6 0 1.742852 -0.434771 -0.137062 6 1 0 2.572304 -0.695307 0.515565 7 1 0 1.863250 -0.893855 -1.113908 8 6 0 1.510296 1.010156 -0.222627 9 1 0 1.399818 1.390640 -1.231295 10 1 0 2.183292 1.629140 0.363960 11 6 0 -0.934173 1.274333 0.419487 12 1 0 -1.300751 2.282897 0.306558 13 1 0 -0.733683 1.006889 1.443272 14 6 0 0.035356 -1.236813 0.476401 15 1 0 -0.013700 -0.882279 1.495856 16 1 0 0.288033 -2.289900 0.468379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8638168 3.0558803 2.1549220 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5345872196 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 0.004328 0.001641 -0.024535 Ang= 2.86 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.511051285 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0103 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 0.002104360 0.001985055 0.004552816 2 1 0.002446322 0.006614339 0.003866193 3 6 -0.002442818 0.002927276 0.005685016 4 1 -0.002325915 0.006386860 0.003495170 5 6 0.031386530 -0.015265329 0.025470768 6 1 -0.006361106 -0.014027724 0.002846717 7 1 -0.004708373 -0.002773830 0.005269473 8 6 -0.013868542 0.000513110 0.011932916 9 1 0.005823945 -0.003771154 0.006119284 10 1 0.006967980 -0.013293615 0.001045655 11 6 0.014496819 0.006282866 -0.012851400 12 1 0.007750979 0.003449334 -0.005484950 13 1 -0.002215665 0.003573432 -0.014002290 14 6 -0.035967736 0.017024305 -0.023786319 15 1 0.004530280 0.002045766 -0.011384796 16 1 -0.007617058 -0.001670691 -0.002774252 ------------------------------------------------------------------- Cartesian Forces: Max 0.035967736 RMS 0.011290293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037204478 RMS 0.009446932 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 --- -0.04709 -0.00117 0.00081 0.00969 0.01202 Eigenvalues --- 0.01572 0.01764 0.02522 0.02825 0.03315 Eigenvalues --- 0.03630 0.03795 0.04152 0.04427 0.04960 Eigenvalues --- 0.05126 0.05597 0.06324 0.06663 0.06960 Eigenvalues --- 0.08146 0.08846 0.09586 0.11776 0.12055 Eigenvalues --- 0.12841 0.18433 0.20603 0.24087 0.36042 Eigenvalues --- 0.36415 0.36710 0.36962 0.38837 0.38888 Eigenvalues --- 0.38990 0.39157 0.39217 0.39376 0.44241 Eigenvalues --- 0.45283 0.70472 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D10 D15 1 0.68545 0.60322 0.13837 0.12534 -0.12296 R8 A23 D12 D17 A28 1 -0.11742 -0.10504 -0.09924 0.08800 -0.08428 RFO step: Lambda0=1.858774162D-02 Lambda=-4.11655277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04276431 RMS(Int)= 0.00218295 Iteration 2 RMS(Cart)= 0.00242667 RMS(Int)= 0.00117912 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00117912 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04516 0.00506 0.00000 0.00433 0.00433 2.04949 R2 2.56995 0.02891 0.00000 0.02315 0.02398 2.59393 R3 2.63456 0.02167 0.00000 -0.00252 -0.00283 2.63172 R4 2.04261 0.00489 0.00000 0.00475 0.00475 2.04736 R5 2.67131 0.01787 0.00000 -0.01202 -0.01088 2.66043 R6 2.05433 0.00206 0.00000 0.00100 0.00100 2.05532 R7 2.05232 0.00248 0.00000 -0.00003 -0.00003 2.05228 R8 2.77038 -0.00487 0.00000 -0.07029 -0.07100 2.69938 R9 3.74869 -0.03720 0.00000 0.21371 0.21434 3.96303 R10 2.04788 0.00263 0.00000 0.00088 0.00088 2.04876 R11 2.05290 0.00207 0.00000 0.00027 0.00027 2.05317 R12 4.80211 -0.03035 0.00000 -0.04886 -0.04990 4.75221 R13 2.03910 0.00727 0.00000 0.00487 0.00487 2.04397 R14 2.03517 0.00673 0.00000 0.00388 0.00388 2.03906 R15 2.04177 0.00620 0.00000 0.00206 0.00206 2.04383 R16 2.04659 0.00737 0.00000 0.00115 0.00115 2.04774 A1 2.11819 -0.00488 0.00000 -0.01581 -0.01612 2.10207 A2 2.10193 -0.00451 0.00000 -0.00648 -0.00673 2.09520 A3 2.06254 0.00929 0.00000 0.02133 0.02148 2.08402 A4 2.12040 -0.00252 0.00000 -0.01717 -0.01821 2.10219 A5 2.06769 0.00495 0.00000 0.01527 0.01679 2.08448 A6 2.09438 -0.00253 0.00000 0.00043 -0.00078 2.09360 A7 1.93273 0.00434 0.00000 0.01561 0.01142 1.94415 A8 1.97391 0.00232 0.00000 0.03752 0.03690 2.01081 A9 1.95433 -0.01776 0.00000 -0.05817 -0.05779 1.89654 A10 1.96245 -0.00214 0.00000 0.03874 0.03819 2.00065 A11 1.77488 -0.00653 0.00000 -0.05728 -0.05817 1.71671 A12 1.85459 0.01877 0.00000 0.01144 0.01199 1.86659 A13 2.00044 0.00066 0.00000 0.02198 0.02167 2.02210 A14 2.01728 0.00416 0.00000 0.02307 0.02415 2.04144 A15 1.81348 0.00722 0.00000 0.03112 0.02978 1.84326 A16 1.94517 0.00261 0.00000 0.01088 0.00800 1.95317 A17 1.67159 -0.00594 0.00000 -0.03405 -0.03357 1.63802 A18 1.98259 -0.01118 0.00000 -0.06796 -0.06810 1.91449 A19 1.82407 -0.02010 0.00000 -0.02134 -0.02094 1.80313 A20 2.02001 0.01118 0.00000 0.01644 0.01622 2.03624 A21 2.00870 0.00595 0.00000 0.02340 0.02195 2.03065 A22 1.97961 0.00155 0.00000 -0.01221 -0.01217 1.96744 A23 1.60612 -0.00100 0.00000 -0.03422 -0.03408 1.57203 A24 1.97669 -0.00251 0.00000 0.01135 0.01045 1.98715 A25 2.05400 -0.02623 0.00000 -0.07572 -0.07552 1.97848 A26 1.99342 0.01006 0.00000 0.03262 0.02702 2.02045 A27 1.94897 0.00973 0.00000 0.04623 0.04516 1.99413 A28 1.77032 -0.00153 0.00000 -0.05690 -0.05714 1.71317 A29 1.76199 0.00990 0.00000 0.01230 0.01311 1.77510 A30 1.91415 -0.00287 0.00000 0.03526 0.03372 1.94788 D1 -0.02645 0.00188 0.00000 0.01831 0.01773 -0.00872 D2 3.07442 -0.00067 0.00000 -0.02339 -0.02353 3.05089 D3 -3.13348 0.00532 0.00000 0.05050 0.04926 -3.08422 D4 -0.03261 0.00276 0.00000 0.00880 0.00800 -0.02462 D5 -2.22573 0.00293 0.00000 0.06960 0.06909 -2.15664 D6 -0.03543 -0.00328 0.00000 0.04811 0.04771 0.01227 D7 2.32447 0.01245 0.00000 0.11222 0.11239 2.43686 D8 0.88164 -0.00048 0.00000 0.03751 0.03749 0.91913 D9 3.07194 -0.00669 0.00000 0.01603 0.01611 3.08804 D10 -0.85134 0.00904 0.00000 0.08014 0.08079 -0.77055 D11 -1.16074 0.00720 0.00000 0.04400 0.04290 -1.11784 D12 0.91229 -0.00743 0.00000 -0.06787 -0.06948 0.84281 D13 3.09675 0.00481 0.00000 0.04460 0.04555 -3.14089 D14 1.94075 0.00468 0.00000 0.00251 0.00141 1.94217 D15 -2.26940 -0.00995 0.00000 -0.10936 -0.11096 -2.38036 D16 -0.08494 0.00229 0.00000 0.00311 0.00406 -0.08088 D17 2.30021 0.00793 0.00000 0.06994 0.07074 2.37095 D18 0.00151 -0.00106 0.00000 0.00631 0.00659 0.00809 D19 -2.18271 0.00511 0.00000 0.05490 0.05585 -2.12686 D20 0.09513 0.00187 0.00000 -0.01467 -0.01488 0.08024 D21 -2.20358 -0.00711 0.00000 -0.07830 -0.07904 -2.28262 D22 1.89539 -0.00095 0.00000 -0.02971 -0.02977 1.86561 D23 -1.83203 0.00025 0.00000 0.02849 0.02953 -1.80250 D24 2.15245 -0.00874 0.00000 -0.03514 -0.03462 2.11783 D25 -0.03177 -0.00257 0.00000 0.01345 0.01464 -0.01713 D26 3.13977 -0.00079 0.00000 -0.02729 -0.02646 3.11331 D27 0.95189 0.00372 0.00000 0.02241 0.01995 0.97184 D28 -1.01843 0.00424 0.00000 -0.00193 -0.00252 -1.02095 D29 -1.07944 -0.00746 0.00000 -0.06794 -0.06542 -1.14486 D30 3.01586 -0.00295 0.00000 -0.01824 -0.01901 2.99685 D31 1.04555 -0.00243 0.00000 -0.04258 -0.04148 1.00407 D32 0.97659 -0.00543 0.00000 -0.04558 -0.04416 0.93243 D33 -1.21129 -0.00091 0.00000 0.00412 0.00225 -1.20904 D34 3.10158 -0.00039 0.00000 -0.02022 -0.02022 3.08136 D35 -0.82007 0.00158 0.00000 -0.02214 -0.02139 -0.84146 D36 -3.03561 0.00119 0.00000 -0.01934 -0.01907 -3.05467 D37 1.21463 0.00410 0.00000 -0.01177 -0.01138 1.20325 D38 1.22461 0.00205 0.00000 -0.00264 -0.00294 1.22168 D39 -0.99092 0.00167 0.00000 0.00016 -0.00062 -0.99154 D40 -3.02388 0.00458 0.00000 0.00774 0.00707 -3.01680 D41 -3.02632 -0.00186 0.00000 -0.03099 -0.02952 -3.05584 D42 1.04133 -0.00224 0.00000 -0.02819 -0.02720 1.01413 D43 -0.99162 0.00067 0.00000 -0.02061 -0.01951 -1.01114 Item Value Threshold Converged? Maximum Force 0.037204 0.000450 NO RMS Force 0.009447 0.000300 NO Maximum Displacement 0.139373 0.001800 NO RMS Displacement 0.043483 0.001200 NO Predicted change in Energy=-7.931607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.756882 0.871859 1.357573 2 1 0 -1.232293 1.014914 2.295962 3 6 0 -3.127943 0.920398 1.312896 4 1 0 -3.700857 1.094099 2.215884 5 6 0 -3.358680 2.458897 -1.197284 6 1 0 -3.877444 2.307183 -2.141109 7 1 0 -3.824910 3.245206 -0.610947 8 6 0 -1.936412 2.551172 -1.292699 9 1 0 -1.473821 3.341297 -0.712088 10 1 0 -1.503010 2.470913 -2.285766 11 6 0 -1.039274 0.716168 0.174244 12 1 0 0.039204 0.734929 0.254479 13 1 0 -1.412543 -0.022027 -0.518596 14 6 0 -3.782785 0.841974 0.069096 15 1 0 -3.455855 0.044986 -0.584869 16 1 0 -4.863590 0.889034 0.131300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084542 0.000000 3 C 1.372647 2.137484 0.000000 4 H 2.136615 2.471131 1.083416 0.000000 5 C 3.407600 4.336977 2.953171 3.691812 0.000000 6 H 4.335633 5.324883 3.796719 4.526162 1.087630 7 H 3.712760 4.488428 3.097042 3.554382 1.086021 8 C 3.142652 3.966655 3.296710 4.188852 1.428448 9 H 3.234462 3.810348 3.563346 4.310755 2.136993 10 H 3.986896 4.815127 4.242036 5.195286 2.151383 11 C 1.392648 2.151323 2.387630 3.375670 3.209025 12 H 2.112225 2.421312 3.344468 4.238416 4.077413 13 H 2.106564 3.004908 2.680508 3.736241 3.225376 14 C 2.401114 3.390258 1.407838 2.163095 2.097146 15 H 2.709854 3.766188 2.115511 3.000814 2.492280 16 H 3.340011 4.229412 2.099911 2.395724 2.548403 6 7 8 9 10 6 H 0.000000 7 H 1.795561 0.000000 8 C 2.132355 2.124357 0.000000 9 H 2.981425 2.355224 1.084157 0.000000 10 H 2.384464 2.965765 1.086490 1.798578 0.000000 11 C 3.993420 3.843479 2.514761 2.804589 3.057095 12 H 4.852933 4.688479 3.097670 3.164910 3.441643 13 H 3.759456 4.062371 2.737705 3.369443 3.057094 14 C 2.653451 2.497950 2.860933 3.491157 3.660081 15 H 2.777977 3.221535 3.015079 3.848416 3.548489 16 H 2.854378 2.679801 3.654976 4.267954 4.431484 11 12 13 14 15 11 C 0.000000 12 H 1.081621 0.000000 13 H 1.079022 1.810579 0.000000 14 C 2.748407 3.827980 2.590354 0.000000 15 H 2.620420 3.660050 2.045484 1.081548 0.000000 16 H 3.828462 4.906762 3.627965 1.083616 1.790820 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 -1.559320 0.363376 -0.327237 2 1 0 -2.358467 0.677635 -0.989684 3 6 0 -1.156293 -0.948427 -0.297198 4 1 0 -1.637636 -1.685246 -0.929016 5 6 0 1.748505 -0.436237 -0.152167 6 1 0 2.545766 -0.744623 0.520300 7 1 0 1.830436 -0.929557 -1.116203 8 6 0 1.521943 0.972417 -0.221654 9 1 0 1.379737 1.379979 -1.216172 10 1 0 2.161200 1.604908 0.388074 11 6 0 -0.880664 1.304988 0.442348 12 1 0 -1.202239 2.333226 0.346319 13 1 0 -0.642630 1.014873 1.454010 14 6 0 -0.045852 -1.313176 0.487586 15 1 0 -0.045172 -0.940798 1.503007 16 1 0 0.199085 -2.368051 0.449289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6958256 3.0830759 2.1485483 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8006408549 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.007446 0.000714 0.014221 Ang= -1.84 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519327268 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0104 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 0.005221660 0.000229014 -0.000487851 2 1 0.001518947 0.006402658 0.002000194 3 6 -0.006272729 0.000312156 -0.000286923 4 1 -0.001671678 0.006186438 0.001773565 5 6 0.015359338 -0.007368560 0.016155502 6 1 -0.004398185 -0.012691303 0.002819230 7 1 -0.003462773 -0.003734989 0.005183512 8 6 -0.005171417 0.004537693 0.006891602 9 1 0.004682156 -0.004342120 0.005697394 10 1 0.005324386 -0.012894890 0.001635236 11 6 0.008933174 0.002771053 -0.004350059 12 1 0.005254906 0.003089378 -0.004510908 13 1 -0.001889719 0.004994811 -0.011650982 14 6 -0.021596964 0.009199889 -0.008430984 15 1 0.003475145 0.003899013 -0.009970606 16 1 -0.005306246 -0.000590243 -0.002467922 ------------------------------------------------------------------- Cartesian Forces: Max 0.021596964 RMS 0.007112123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026111882 RMS 0.006980865 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05184 -0.00270 0.00083 0.00972 0.01261 Eigenvalues --- 0.01597 0.01780 0.02532 0.02808 0.03306 Eigenvalues --- 0.03632 0.03769 0.04134 0.04243 0.04996 Eigenvalues --- 0.05241 0.05616 0.06212 0.06651 0.06911 Eigenvalues --- 0.07838 0.08811 0.09512 0.11749 0.12011 Eigenvalues --- 0.12693 0.18458 0.20564 0.24065 0.36042 Eigenvalues --- 0.36415 0.36710 0.36959 0.38831 0.38887 Eigenvalues --- 0.38989 0.39154 0.39208 0.39371 0.44147 Eigenvalues --- 0.45399 0.70332 Eigenvectors required to have negative eigenvalues: R12 R9 D7 D15 D10 1 -0.63710 -0.62534 -0.14393 0.13973 -0.13171 D12 D17 A23 D21 A28 1 0.12006 -0.10958 0.10882 0.10837 0.10310 RFO step: Lambda0=7.907570361D-03 Lambda=-3.17246723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.05017225 RMS(Int)= 0.00178569 Iteration 2 RMS(Cart)= 0.00153552 RMS(Int)= 0.00115297 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00115297 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04949 0.00331 0.00000 0.00305 0.00305 2.05254 R2 2.59393 0.02323 0.00000 0.02527 0.02589 2.61982 R3 2.63172 0.01149 0.00000 -0.00875 -0.00893 2.62279 R4 2.04736 0.00335 0.00000 0.00375 0.00375 2.05111 R5 2.66043 0.00782 0.00000 -0.02348 -0.02267 2.63776 R6 2.05532 0.00142 0.00000 -0.00040 -0.00040 2.05492 R7 2.05228 0.00158 0.00000 -0.00177 -0.00177 2.05051 R8 2.69938 0.00104 0.00000 -0.03196 -0.03254 2.66684 R9 3.96303 -0.02611 0.00000 0.17854 0.17897 4.14201 R10 2.04876 0.00188 0.00000 0.00023 0.00023 2.04899 R11 2.05317 0.00158 0.00000 -0.00019 -0.00019 2.05297 R12 4.75221 -0.02405 0.00000 -0.13344 -0.13421 4.61800 R13 2.04397 0.00496 0.00000 0.00391 0.00391 2.04787 R14 2.03906 0.00471 0.00000 0.00418 0.00418 2.04324 R15 2.04383 0.00421 0.00000 0.00143 0.00143 2.04526 R16 2.04774 0.00512 0.00000 0.00105 0.00105 2.04878 A1 2.10207 -0.00355 0.00000 -0.01309 -0.01340 2.08868 A2 2.09520 -0.00363 0.00000 -0.00820 -0.00843 2.08677 A3 2.08402 0.00705 0.00000 0.01949 0.01964 2.10365 A4 2.10219 -0.00184 0.00000 -0.01321 -0.01397 2.08822 A5 2.08448 0.00434 0.00000 0.01252 0.01360 2.09808 A6 2.09360 -0.00264 0.00000 -0.00211 -0.00306 2.09055 A7 1.94415 0.00299 0.00000 0.02513 0.02108 1.96523 A8 2.01081 0.00257 0.00000 0.03293 0.03159 2.04239 A9 1.89654 -0.01392 0.00000 -0.06201 -0.06124 1.83530 A10 2.00065 -0.00065 0.00000 0.03320 0.03208 2.03273 A11 1.71671 -0.00625 0.00000 -0.05423 -0.05446 1.66225 A12 1.86659 0.01330 0.00000 0.00136 0.00164 1.86823 A13 2.02210 0.00074 0.00000 0.01939 0.01897 2.04108 A14 2.04144 0.00432 0.00000 0.02249 0.02298 2.06442 A15 1.84326 0.00445 0.00000 0.03215 0.03099 1.87424 A16 1.95317 0.00176 0.00000 0.01717 0.01408 1.96725 A17 1.63802 -0.00454 0.00000 -0.03022 -0.02978 1.60824 A18 1.91449 -0.00979 0.00000 -0.08365 -0.08346 1.83102 A19 1.80313 -0.01445 0.00000 -0.00841 -0.00796 1.79517 A20 2.03624 0.00851 0.00000 0.01704 0.01664 2.05287 A21 2.03065 0.00402 0.00000 0.02403 0.02300 2.05366 A22 1.96744 0.00044 0.00000 -0.02729 -0.02720 1.94024 A23 1.57203 -0.00164 0.00000 -0.03313 -0.03319 1.53884 A24 1.98715 -0.00183 0.00000 0.00672 0.00543 1.99258 A25 1.97848 -0.01842 0.00000 -0.06859 -0.06803 1.91045 A26 2.02045 0.00668 0.00000 0.03333 0.02752 2.04796 A27 1.99413 0.00708 0.00000 0.04459 0.04301 2.03714 A28 1.71317 -0.00260 0.00000 -0.07038 -0.07016 1.64301 A29 1.77510 0.00668 0.00000 0.00833 0.00911 1.78421 A30 1.94788 -0.00203 0.00000 0.02792 0.02587 1.97374 D1 -0.00872 0.00122 0.00000 0.01953 0.01906 0.01034 D2 3.05089 -0.00094 0.00000 -0.01975 -0.01998 3.03091 D3 -3.08422 0.00369 0.00000 0.05132 0.05041 -3.03381 D4 -0.02462 0.00153 0.00000 0.01204 0.01137 -0.01325 D5 -2.15664 0.00255 0.00000 0.06766 0.06720 -2.08944 D6 0.01227 -0.00264 0.00000 0.03687 0.03647 0.04875 D7 2.43686 0.01086 0.00000 0.10321 0.10335 2.54021 D8 0.91913 0.00010 0.00000 0.03581 0.03569 0.95482 D9 3.08804 -0.00510 0.00000 0.00502 0.00497 3.09301 D10 -0.77055 0.00841 0.00000 0.07136 0.07184 -0.69871 D11 -1.11784 0.00455 0.00000 0.04055 0.03980 -1.07805 D12 0.84281 -0.00726 0.00000 -0.07634 -0.07788 0.76493 D13 -3.14089 0.00400 0.00000 0.04730 0.04827 -3.09262 D14 1.94217 0.00243 0.00000 0.00093 0.00019 1.94236 D15 -2.38036 -0.00938 0.00000 -0.11596 -0.11749 -2.49785 D16 -0.08088 0.00188 0.00000 0.00768 0.00866 -0.07222 D17 2.37095 0.00796 0.00000 0.08124 0.08218 2.45313 D18 0.00809 -0.00105 0.00000 0.00227 0.00259 0.01068 D19 -2.12686 0.00537 0.00000 0.07113 0.07220 -2.05467 D20 0.08024 0.00149 0.00000 -0.02441 -0.02473 0.05551 D21 -2.28262 -0.00752 0.00000 -0.10338 -0.10431 -2.38693 D22 1.86561 -0.00109 0.00000 -0.03452 -0.03471 1.83091 D23 -1.80250 0.00155 0.00000 0.02410 0.02491 -1.77759 D24 2.11783 -0.00745 0.00000 -0.05487 -0.05468 2.06315 D25 -0.01713 -0.00103 0.00000 0.01399 0.01493 -0.00220 D26 3.11331 -0.00047 0.00000 -0.03418 -0.03316 3.08015 D27 0.97184 0.00148 0.00000 -0.00014 -0.00224 0.96960 D28 -1.02095 0.00270 0.00000 -0.01107 -0.01145 -1.03240 D29 -1.14486 -0.00454 0.00000 -0.05105 -0.04881 -1.19367 D30 2.99685 -0.00259 0.00000 -0.01701 -0.01789 2.97896 D31 1.00407 -0.00137 0.00000 -0.02793 -0.02710 0.97697 D32 0.93243 -0.00346 0.00000 -0.03745 -0.03607 0.89636 D33 -1.20904 -0.00151 0.00000 -0.00341 -0.00515 -1.21419 D34 3.08136 -0.00029 0.00000 -0.01433 -0.01436 3.06700 D35 -0.84146 0.00162 0.00000 -0.01714 -0.01652 -0.85798 D36 -3.05467 0.00088 0.00000 -0.01581 -0.01550 -3.07017 D37 1.20325 0.00358 0.00000 -0.00214 -0.00204 1.20120 D38 1.22168 0.00181 0.00000 0.00006 -0.00033 1.22135 D39 -0.99154 0.00107 0.00000 0.00139 0.00069 -0.99085 D40 -3.01680 0.00376 0.00000 0.01507 0.01415 -3.00265 D41 -3.05584 -0.00056 0.00000 -0.01422 -0.01290 -3.06874 D42 1.01413 -0.00130 0.00000 -0.01290 -0.01188 1.00225 D43 -1.01114 0.00139 0.00000 0.00078 0.00158 -1.00956 Item Value Threshold Converged? Maximum Force 0.026112 0.000450 NO RMS Force 0.006981 0.000300 NO Maximum Displacement 0.132857 0.001800 NO RMS Displacement 0.050401 0.001200 NO Predicted change in Energy=-1.009838D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761122 0.889549 1.323001 2 1 0 -1.230128 1.085219 2.250092 3 6 0 -3.147285 0.907366 1.309121 4 1 0 -3.690574 1.126277 2.222912 5 6 0 -3.327021 2.475060 -1.201111 6 1 0 -3.848965 2.280943 -2.135119 7 1 0 -3.823856 3.224514 -0.593753 8 6 0 -1.918467 2.542547 -1.255824 9 1 0 -1.438926 3.301223 -0.647455 10 1 0 -1.433742 2.408844 -2.218841 11 6 0 -1.046095 0.738660 0.143045 12 1 0 0.035269 0.777518 0.202388 13 1 0 -1.424398 0.036441 -0.586915 14 6 0 -3.839191 0.789169 0.102609 15 1 0 -3.492487 0.040568 -0.597943 16 1 0 -4.920107 0.857106 0.151870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086158 0.000000 3 C 1.386347 2.143023 0.000000 4 H 2.142117 2.460938 1.085402 0.000000 5 C 3.367050 4.270764 2.965002 3.698015 0.000000 6 H 4.272430 5.245774 3.773839 4.511184 1.087418 7 H 3.657988 4.403574 3.073736 3.514820 1.085085 8 C 3.067164 3.858635 3.280663 4.153045 1.411231 9 H 3.130922 3.653772 3.532312 4.247271 2.134007 10 H 3.867826 4.665277 4.199665 5.144651 2.150504 11 C 1.387921 2.143273 2.408982 3.386644 3.166143 12 H 2.120223 2.426727 3.371998 4.252770 4.019509 13 H 2.118715 3.030889 2.705883 3.770732 3.153423 14 C 2.412012 3.392129 1.395842 2.152072 2.191855 15 H 2.721841 3.784292 2.123063 3.029063 2.513551 16 H 3.369241 4.250943 2.117700 2.423514 2.643152 6 7 8 9 10 6 H 0.000000 7 H 1.807420 0.000000 8 C 2.137386 2.129301 0.000000 9 H 3.010383 2.386768 1.084280 0.000000 10 H 2.420056 3.003144 1.086387 1.807103 0.000000 11 C 3.927435 3.799775 2.443741 2.710338 2.918611 12 H 4.776139 4.638370 3.009783 3.043775 3.268267 13 H 3.648733 3.990144 2.640475 3.265375 2.879508 14 C 2.689408 2.532994 2.934084 3.554473 3.714655 15 H 2.740304 3.201145 3.028240 3.853755 3.531922 16 H 2.899134 2.713363 3.719160 4.327962 4.492539 11 12 13 14 15 11 C 0.000000 12 H 1.083689 0.000000 13 H 1.081234 1.817367 0.000000 14 C 2.793845 3.875762 2.621691 0.000000 15 H 2.649760 3.691705 2.068122 1.082303 0.000000 16 H 3.875832 4.956273 3.665962 1.084169 1.807499 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 -1.502214 0.446569 -0.319637 2 1 0 -2.248212 0.820623 -1.014842 3 6 0 -1.197808 -0.905826 -0.301700 4 1 0 -1.700589 -1.578476 -0.989341 5 6 0 1.732832 -0.475086 -0.171132 6 1 0 2.483415 -0.838891 0.526542 7 1 0 1.762670 -0.993884 -1.123691 8 6 0 1.526571 0.920099 -0.221001 9 1 0 1.361172 1.357660 -1.199187 10 1 0 2.128398 1.552840 0.425280 11 6 0 -0.782365 1.341688 0.459405 12 1 0 -1.029522 2.393392 0.374474 13 1 0 -0.508329 1.030626 1.458009 14 6 0 -0.150819 -1.379662 0.490556 15 1 0 -0.074465 -0.991083 1.497808 16 1 0 0.068270 -2.439500 0.426001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5472118 3.1664317 2.1638274 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8429776103 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 -0.007158 -0.000904 0.022532 Ang= -2.71 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529226058 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0104 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 0.003693904 -0.000962548 -0.000543838 2 1 0.000617449 0.005552644 0.000920059 3 6 -0.004083617 -0.000703198 -0.000155823 4 1 -0.000934144 0.005266659 0.000759204 5 6 0.011284387 -0.002141740 0.008953701 6 1 -0.002846081 -0.010353562 0.002613134 7 1 -0.002427395 -0.003334059 0.004165143 8 6 -0.004397284 0.005690201 0.004509553 9 1 0.003175401 -0.003728107 0.004315350 10 1 0.003278455 -0.010988885 0.001869566 11 6 0.005344365 0.000215751 -0.002412551 12 1 0.003264538 0.002797438 -0.003444173 13 1 -0.001360787 0.005093355 -0.008444653 14 6 -0.013244567 0.003587669 -0.003616710 15 1 0.002230757 0.004364533 -0.007870817 16 1 -0.003595381 -0.000356152 -0.001617144 ------------------------------------------------------------------- Cartesian Forces: Max 0.013244567 RMS 0.004954863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017595608 RMS 0.004864848 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 --- -0.05285 -0.00111 0.00097 0.00970 0.01272 Eigenvalues --- 0.01649 0.01812 0.02532 0.02818 0.03292 Eigenvalues --- 0.03562 0.03759 0.04078 0.04253 0.04972 Eigenvalues --- 0.05243 0.05659 0.06144 0.06639 0.06863 Eigenvalues --- 0.07650 0.08786 0.09411 0.11707 0.11923 Eigenvalues --- 0.12466 0.18263 0.20503 0.24127 0.36042 Eigenvalues --- 0.36415 0.36710 0.36959 0.38828 0.38886 Eigenvalues --- 0.38988 0.39150 0.39207 0.39371 0.44035 Eigenvalues --- 0.45368 0.70276 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D10 1 -0.63163 -0.62527 0.14565 -0.14537 -0.13316 D12 D21 D17 A23 A28 1 0.12807 0.11475 -0.11475 0.10770 0.10398 RFO step: Lambda0=3.086670835D-03 Lambda=-2.07822938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.04994851 RMS(Int)= 0.00127785 Iteration 2 RMS(Cart)= 0.00122922 RMS(Int)= 0.00072335 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00072335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05254 0.00209 0.00000 0.00144 0.00144 2.05398 R2 2.61982 0.01503 0.00000 0.01650 0.01681 2.63662 R3 2.62279 0.00702 0.00000 -0.00379 -0.00392 2.61887 R4 2.05111 0.00217 0.00000 0.00230 0.00230 2.05341 R5 2.63776 0.00519 0.00000 -0.01690 -0.01646 2.62130 R6 2.05492 0.00097 0.00000 -0.00064 -0.00064 2.05428 R7 2.05051 0.00114 0.00000 -0.00146 -0.00146 2.04905 R8 2.66684 -0.00120 0.00000 -0.03257 -0.03288 2.63396 R9 4.14201 -0.01676 0.00000 0.17440 0.17459 4.31660 R10 2.04899 0.00122 0.00000 0.00025 0.00025 2.04924 R11 2.05297 0.00116 0.00000 0.00043 0.00043 2.05340 R12 4.61800 -0.01760 0.00000 -0.18522 -0.18559 4.43241 R13 2.04787 0.00317 0.00000 0.00259 0.00259 2.05047 R14 2.04324 0.00287 0.00000 0.00240 0.00240 2.04564 R15 2.04526 0.00279 0.00000 0.00040 0.00040 2.04565 R16 2.04878 0.00349 0.00000 0.00047 0.00047 2.04925 A1 2.08868 -0.00230 0.00000 -0.00718 -0.00755 2.08113 A2 2.08677 -0.00215 0.00000 -0.00437 -0.00465 2.08213 A3 2.10365 0.00429 0.00000 0.00934 0.00971 2.11336 A4 2.08822 -0.00133 0.00000 -0.00787 -0.00841 2.07981 A5 2.09808 0.00306 0.00000 0.00818 0.00916 2.10724 A6 2.09055 -0.00190 0.00000 -0.00261 -0.00326 2.08729 A7 1.96523 0.00179 0.00000 0.01669 0.01433 1.97956 A8 2.04239 0.00206 0.00000 0.02545 0.02409 2.06649 A9 1.83530 -0.01040 0.00000 -0.04486 -0.04404 1.79126 A10 2.03273 -0.00010 0.00000 0.02361 0.02271 2.05544 A11 1.66225 -0.00487 0.00000 -0.03924 -0.03914 1.62311 A12 1.86823 0.00928 0.00000 -0.01012 -0.01022 1.85801 A13 2.04108 0.00074 0.00000 0.01230 0.01212 2.05320 A14 2.06442 0.00317 0.00000 0.01363 0.01414 2.07856 A15 1.87424 0.00274 0.00000 0.03566 0.03471 1.90895 A16 1.96725 0.00104 0.00000 0.00707 0.00555 1.97280 A17 1.60824 -0.00305 0.00000 -0.01362 -0.01337 1.59487 A18 1.83102 -0.00762 0.00000 -0.07382 -0.07366 1.75736 A19 1.79517 -0.00935 0.00000 0.01008 0.01041 1.80558 A20 2.05287 0.00575 0.00000 0.00793 0.00780 2.06067 A21 2.05366 0.00258 0.00000 0.01545 0.01525 2.06890 A22 1.94024 -0.00036 0.00000 -0.03515 -0.03508 1.90516 A23 1.53884 -0.00170 0.00000 -0.01136 -0.01176 1.52708 A24 1.99258 -0.00126 0.00000 -0.00019 -0.00072 1.99186 A25 1.91045 -0.01230 0.00000 -0.05374 -0.05353 1.85692 A26 2.04796 0.00403 0.00000 0.02026 0.01660 2.06456 A27 2.03714 0.00442 0.00000 0.03134 0.03028 2.06742 A28 1.64301 -0.00257 0.00000 -0.06130 -0.06123 1.58178 A29 1.78421 0.00476 0.00000 0.01232 0.01290 1.79711 A30 1.97374 -0.00144 0.00000 0.01844 0.01731 1.99106 D1 0.01034 0.00066 0.00000 0.01605 0.01578 0.02613 D2 3.03091 -0.00112 0.00000 -0.00599 -0.00632 3.02459 D3 -3.03381 0.00265 0.00000 0.04261 0.04221 -2.99161 D4 -0.01325 0.00087 0.00000 0.02058 0.02011 0.00686 D5 -2.08944 0.00218 0.00000 0.05659 0.05624 -2.03320 D6 0.04875 -0.00197 0.00000 0.02411 0.02396 0.07271 D7 2.54021 0.00854 0.00000 0.06008 0.05996 2.60017 D8 0.95482 0.00018 0.00000 0.02990 0.02964 0.98446 D9 3.09301 -0.00398 0.00000 -0.00259 -0.00263 3.09038 D10 -0.69871 0.00654 0.00000 0.03339 0.03336 -0.66536 D11 -1.07805 0.00293 0.00000 0.04025 0.04001 -1.03804 D12 0.76493 -0.00601 0.00000 -0.05932 -0.05998 0.70495 D13 -3.09262 0.00295 0.00000 0.04365 0.04430 -3.04832 D14 1.94236 0.00119 0.00000 0.01782 0.01746 1.95982 D15 -2.49785 -0.00775 0.00000 -0.08175 -0.08253 -2.58038 D16 -0.07222 0.00121 0.00000 0.02122 0.02176 -0.05046 D17 2.45313 0.00662 0.00000 0.06799 0.06856 2.52168 D18 0.01068 -0.00089 0.00000 0.01788 0.01821 0.02890 D19 -2.05467 0.00488 0.00000 0.07770 0.07857 -1.97610 D20 0.05551 0.00104 0.00000 -0.02391 -0.02426 0.03126 D21 -2.38693 -0.00647 0.00000 -0.07402 -0.07460 -2.46153 D22 1.83091 -0.00071 0.00000 -0.01419 -0.01425 1.81666 D23 -1.77759 0.00140 0.00000 0.01877 0.01916 -1.75843 D24 2.06315 -0.00610 0.00000 -0.03134 -0.03118 2.03197 D25 -0.00220 -0.00034 0.00000 0.02848 0.02917 0.02697 D26 3.08015 -0.00026 0.00000 -0.04491 -0.04387 3.03628 D27 0.96960 0.00012 0.00000 -0.02340 -0.02458 0.94501 D28 -1.03240 0.00147 0.00000 -0.02811 -0.02818 -1.06058 D29 -1.19367 -0.00240 0.00000 -0.05087 -0.04940 -1.24307 D30 2.97896 -0.00202 0.00000 -0.02936 -0.03012 2.94885 D31 0.97697 -0.00068 0.00000 -0.03407 -0.03372 0.94325 D32 0.89636 -0.00188 0.00000 -0.04406 -0.04281 0.85355 D33 -1.21419 -0.00150 0.00000 -0.02255 -0.02353 -1.23772 D34 3.06700 -0.00015 0.00000 -0.02726 -0.02713 3.03987 D35 -0.85798 0.00102 0.00000 -0.02908 -0.02903 -0.88700 D36 -3.07017 0.00034 0.00000 -0.02514 -0.02520 -3.09537 D37 1.20120 0.00247 0.00000 -0.01506 -0.01533 1.18587 D38 1.22135 0.00125 0.00000 -0.01333 -0.01353 1.20782 D39 -0.99085 0.00057 0.00000 -0.00939 -0.00970 -1.00055 D40 -3.00265 0.00269 0.00000 0.00069 0.00016 -3.00249 D41 -3.06874 0.00017 0.00000 -0.02199 -0.02122 -3.08996 D42 1.00225 -0.00050 0.00000 -0.01806 -0.01739 0.98485 D43 -1.00956 0.00162 0.00000 -0.00798 -0.00753 -1.01709 Item Value Threshold Converged? Maximum Force 0.017596 0.000450 NO RMS Force 0.004865 0.000300 NO Maximum Displacement 0.140718 0.001800 NO RMS Displacement 0.050233 0.001200 NO Predicted change in Energy=-6.514844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.766679 0.904535 1.292433 2 1 0 -1.224099 1.132464 2.206245 3 6 0 -3.161736 0.894452 1.312638 4 1 0 -3.679721 1.138830 2.236064 5 6 0 -3.291599 2.486870 -1.212796 6 1 0 -3.802800 2.251266 -2.142800 7 1 0 -3.817757 3.213607 -0.603907 8 6 0 -1.898365 2.527719 -1.214037 9 1 0 -1.416151 3.265551 -0.582355 10 1 0 -1.365452 2.351075 -2.144376 11 6 0 -1.067310 0.773903 0.103152 12 1 0 0.015360 0.836884 0.137993 13 1 0 -1.446967 0.093124 -0.647992 14 6 0 -3.886682 0.744782 0.139526 15 1 0 -3.530362 0.035843 -0.596868 16 1 0 -4.966775 0.830098 0.185159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086921 0.000000 3 C 1.395240 2.147003 0.000000 4 H 2.145941 2.455811 1.086620 0.000000 5 C 3.332467 4.218864 2.988391 3.723236 0.000000 6 H 4.214296 5.178379 3.767221 4.519636 1.087080 7 H 3.624202 4.353754 3.079284 3.519828 1.084313 8 C 2.989056 3.754956 3.263090 4.123765 1.393834 9 H 3.035143 3.516139 3.501454 4.194065 2.126289 10 H 3.750349 4.520276 4.159247 5.100356 2.143904 11 C 1.385847 2.139194 2.421572 3.392223 3.100555 12 H 2.124375 2.429258 3.387779 4.259894 3.934853 13 H 2.127405 3.045745 2.725185 3.794268 3.074361 14 C 2.418497 3.392783 1.387134 2.143263 2.284244 15 H 2.726657 3.791948 2.125866 3.043746 2.538486 16 H 3.387065 4.264251 2.129205 2.440908 2.739597 6 7 8 9 10 6 H 0.000000 7 H 1.815080 0.000000 8 C 2.136797 2.127620 0.000000 9 H 3.026526 2.402265 1.084411 0.000000 10 H 2.439391 3.021723 1.086615 1.810732 0.000000 11 C 3.835337 3.743935 2.345530 2.607666 2.761837 12 H 4.666995 4.570778 2.889507 2.909734 3.067348 13 H 3.527319 3.919184 2.539965 3.173256 2.710010 14 C 2.735972 2.579252 2.994061 3.602626 3.762046 15 H 2.715184 3.190741 3.041999 3.860196 3.527310 16 H 2.965459 2.761156 3.775554 4.373493 4.550784 11 12 13 14 15 11 C 0.000000 12 H 1.085060 0.000000 13 H 1.082504 1.819162 0.000000 14 C 2.819758 3.903130 2.645195 0.000000 15 H 2.664843 3.708616 2.084810 1.082513 0.000000 16 H 3.900732 4.982363 3.691385 1.084417 1.818155 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 -1.426899 0.574051 -0.306298 2 1 0 -2.112801 1.033023 -1.013603 3 6 0 -1.275583 -0.812959 -0.305765 4 1 0 -1.828179 -1.406188 -1.029271 5 6 0 1.700515 -0.570485 -0.185229 6 1 0 2.391423 -0.997164 0.537497 7 1 0 1.677457 -1.106160 -1.127701 8 6 0 1.551245 0.814849 -0.221852 9 1 0 1.390396 1.278103 -1.189050 10 1 0 2.145759 1.428238 0.449742 11 6 0 -0.615597 1.382662 0.473773 12 1 0 -0.743269 2.457606 0.399281 13 1 0 -0.337774 1.037484 1.461438 14 6 0 -0.311068 -1.420582 0.484579 15 1 0 -0.152680 -1.038958 1.485134 16 1 0 -0.166005 -2.491196 0.391281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4660909 3.2453554 2.1838173 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3071412028 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999151 -0.007405 -0.001652 0.040499 Ang= -4.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.535417322 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0103 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 0.002206562 -0.002099841 0.000089230 2 1 0.000118081 0.004819789 0.000427628 3 6 -0.002264952 -0.000566620 0.000232082 4 1 -0.000485284 0.004473202 0.000337304 5 6 0.002720688 0.000139004 0.004937116 6 1 -0.002057190 -0.008607555 0.002401476 7 1 -0.002087880 -0.003039603 0.003651358 8 6 0.002830886 0.006527984 0.002682066 9 1 0.002065770 -0.002590611 0.002989271 10 1 0.001872006 -0.008982886 0.001767390 11 6 0.003882601 -0.001496831 -0.001459547 12 1 0.002128301 0.002422583 -0.002678999 13 1 -0.001116326 0.004211955 -0.005892458 14 6 -0.008545134 0.000810761 -0.001966850 15 1 0.001342843 0.004440972 -0.006680227 16 1 -0.002610971 -0.000462304 -0.000836841 ------------------------------------------------------------------- Cartesian Forces: Max 0.008982886 RMS 0.003560800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011877612 RMS 0.003522675 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 --- -0.05327 0.00030 0.00371 0.00968 0.01268 Eigenvalues --- 0.01628 0.01790 0.02532 0.02816 0.03271 Eigenvalues --- 0.03448 0.03780 0.04038 0.04182 0.05034 Eigenvalues --- 0.05255 0.05688 0.06102 0.06640 0.06845 Eigenvalues --- 0.07458 0.08783 0.09306 0.11663 0.11824 Eigenvalues --- 0.12284 0.18224 0.20467 0.24460 0.36042 Eigenvalues --- 0.36415 0.36709 0.36962 0.38824 0.38885 Eigenvalues --- 0.38986 0.39148 0.39206 0.39371 0.43949 Eigenvalues --- 0.45341 0.70173 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D12 1 -0.63371 -0.61956 0.15293 -0.14720 0.13582 D10 D21 D17 A23 A28 1 -0.13383 0.11958 -0.11901 0.10657 0.10544 RFO step: Lambda0=1.278234756D-03 Lambda=-1.36574743D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06586246 RMS(Int)= 0.00319445 Iteration 2 RMS(Cart)= 0.00255588 RMS(Int)= 0.00187299 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00187299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00187299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05398 0.00143 0.00000 0.00356 0.00356 2.05755 R2 2.63662 0.01004 0.00000 0.03068 0.03107 2.66769 R3 2.61887 0.00497 0.00000 -0.01252 -0.01238 2.60649 R4 2.05341 0.00152 0.00000 0.00441 0.00441 2.05782 R5 2.62130 0.00433 0.00000 -0.01736 -0.01708 2.60422 R6 2.05428 0.00078 0.00000 -0.00112 -0.00112 2.05317 R7 2.04905 0.00103 0.00000 -0.00107 -0.00107 2.04799 R8 2.63396 0.00403 0.00000 0.00957 0.00918 2.64314 R9 4.31660 -0.01160 0.00000 0.04045 0.04066 4.35725 R10 2.04924 0.00090 0.00000 -0.00115 -0.00115 2.04809 R11 2.05340 0.00087 0.00000 -0.00074 -0.00074 2.05266 R12 4.43241 -0.01188 0.00000 -0.09565 -0.09611 4.33630 R13 2.05047 0.00218 0.00000 0.00385 0.00385 2.05432 R14 2.04564 0.00183 0.00000 0.00257 0.00257 2.04820 R15 2.04565 0.00208 0.00000 0.00310 0.00310 2.04876 R16 2.04925 0.00253 0.00000 0.00545 0.00545 2.05471 A1 2.08113 -0.00166 0.00000 -0.01675 -0.01747 2.06366 A2 2.08213 -0.00137 0.00000 -0.00850 -0.00913 2.07299 A3 2.11336 0.00288 0.00000 0.01840 0.01808 2.13143 A4 2.07981 -0.00123 0.00000 -0.01891 -0.01941 2.06039 A5 2.10724 0.00258 0.00000 0.02025 0.02020 2.12744 A6 2.08729 -0.00148 0.00000 -0.00831 -0.00904 2.07825 A7 1.97956 0.00109 0.00000 0.03362 0.02472 2.00429 A8 2.06649 0.00173 0.00000 0.03003 0.02756 2.09405 A9 1.79126 -0.00800 0.00000 -0.13335 -0.13247 1.65878 A10 2.05544 0.00011 0.00000 0.03330 0.03149 2.08693 A11 1.62311 -0.00388 0.00000 -0.05799 -0.05793 1.56518 A12 1.85801 0.00659 0.00000 0.03220 0.03249 1.89050 A13 2.05320 0.00057 0.00000 0.02980 0.02795 2.08115 A14 2.07856 0.00251 0.00000 0.01774 0.01309 2.09165 A15 1.90895 0.00071 0.00000 -0.00486 -0.00574 1.90321 A16 1.97280 0.00055 0.00000 0.04035 0.03604 2.00883 A17 1.59487 -0.00145 0.00000 -0.01491 -0.01389 1.58098 A18 1.75736 -0.00542 0.00000 -0.11902 -0.11877 1.63859 A19 1.80558 -0.00614 0.00000 -0.02347 -0.02243 1.78315 A20 2.06067 0.00416 0.00000 0.03454 0.03176 2.09243 A21 2.06890 0.00156 0.00000 0.03693 0.03382 2.10272 A22 1.90516 -0.00096 0.00000 -0.05223 -0.05155 1.85361 A23 1.52708 -0.00119 0.00000 -0.06063 -0.06016 1.46693 A24 1.99186 -0.00092 0.00000 0.00819 0.00364 1.99550 A25 1.85692 -0.00829 0.00000 -0.06755 -0.06616 1.79076 A26 2.06456 0.00267 0.00000 0.03742 0.02989 2.09445 A27 2.06742 0.00274 0.00000 0.03227 0.03048 2.09790 A28 1.58178 -0.00248 0.00000 -0.09632 -0.09519 1.48658 A29 1.79711 0.00340 0.00000 0.02109 0.02155 1.81867 A30 1.99106 -0.00106 0.00000 0.01283 0.01069 2.00175 D1 0.02613 0.00016 0.00000 0.00072 0.00040 0.02652 D2 3.02459 -0.00106 0.00000 -0.05600 -0.05603 2.96856 D3 -2.99161 0.00170 0.00000 0.06555 0.06479 -2.92682 D4 0.00686 0.00049 0.00000 0.00883 0.00837 0.01522 D5 -2.03320 0.00207 0.00000 0.09587 0.09549 -1.93771 D6 0.07271 -0.00136 0.00000 0.03168 0.03070 0.10341 D7 2.60017 0.00649 0.00000 0.16979 0.17070 2.77086 D8 0.98446 0.00051 0.00000 0.03043 0.03019 1.01466 D9 3.09038 -0.00293 0.00000 -0.03376 -0.03460 3.05578 D10 -0.66536 0.00493 0.00000 0.10435 0.10540 -0.55995 D11 -1.03804 0.00157 0.00000 0.01537 0.01518 -1.02286 D12 0.70495 -0.00531 0.00000 -0.12604 -0.12744 0.57751 D13 -3.04832 0.00176 0.00000 0.01952 0.02010 -3.02822 D14 1.95982 0.00037 0.00000 -0.04244 -0.04262 1.91720 D15 -2.58038 -0.00652 0.00000 -0.18385 -0.18523 -2.76561 D16 -0.05046 0.00056 0.00000 -0.03829 -0.03770 -0.08816 D17 2.52168 0.00543 0.00000 0.14417 0.14548 2.66716 D18 0.02890 -0.00059 0.00000 -0.01164 -0.01173 0.01716 D19 -1.97610 0.00436 0.00000 0.13707 0.13797 -1.83813 D20 0.03126 0.00041 0.00000 -0.02132 -0.02120 0.01006 D21 -2.46153 -0.00561 0.00000 -0.17714 -0.17841 -2.63994 D22 1.81666 -0.00066 0.00000 -0.02842 -0.02871 1.78795 D23 -1.75843 0.00106 0.00000 0.01513 0.01564 -1.74279 D24 2.03197 -0.00496 0.00000 -0.14069 -0.14158 1.89039 D25 0.02697 -0.00001 0.00000 0.00802 0.00812 0.03510 D26 3.03628 -0.00011 0.00000 -0.03620 -0.03628 3.00000 D27 0.94501 -0.00057 0.00000 -0.03027 -0.03404 0.91098 D28 -1.06058 0.00076 0.00000 -0.02110 -0.02287 -1.08345 D29 -1.24307 -0.00133 0.00000 -0.03855 -0.03457 -1.27764 D30 2.94885 -0.00179 0.00000 -0.03263 -0.03232 2.91652 D31 0.94325 -0.00045 0.00000 -0.02345 -0.02116 0.92209 D32 0.85355 -0.00112 0.00000 -0.01708 -0.01586 0.83769 D33 -1.23772 -0.00159 0.00000 -0.01116 -0.01362 -1.25134 D34 3.03987 -0.00025 0.00000 -0.00198 -0.00245 3.03742 D35 -0.88700 0.00085 0.00000 -0.01039 -0.00911 -0.89611 D36 -3.09537 0.00015 0.00000 -0.00838 -0.00693 -3.10230 D37 1.18587 0.00167 0.00000 0.01069 0.01147 1.19734 D38 1.20782 0.00103 0.00000 0.01455 0.01408 1.22190 D39 -1.00055 0.00033 0.00000 0.01656 0.01627 -0.98428 D40 -3.00249 0.00185 0.00000 0.03564 0.03467 -2.96783 D41 -3.08996 0.00069 0.00000 0.03961 0.03938 -3.05058 D42 0.98485 -0.00001 0.00000 0.04162 0.04157 1.02642 D43 -1.01709 0.00151 0.00000 0.06069 0.05997 -0.95713 Item Value Threshold Converged? Maximum Force 0.011878 0.000450 NO RMS Force 0.003523 0.000300 NO Maximum Displacement 0.204101 0.001800 NO RMS Displacement 0.066033 0.001200 NO Predicted change in Energy=-8.176064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.771620 0.913611 1.253981 2 1 0 -1.240062 1.216986 2.154487 3 6 0 -3.182738 0.891031 1.286953 4 1 0 -3.678581 1.202672 2.205014 5 6 0 -3.264437 2.484112 -1.174292 6 1 0 -3.794942 2.147926 -2.060861 7 1 0 -3.822813 3.162054 -0.539376 8 6 0 -1.866480 2.529334 -1.171413 9 1 0 -1.361023 3.237541 -0.525202 10 1 0 -1.314577 2.243069 -2.062104 11 6 0 -1.063261 0.780251 0.078014 12 1 0 0.018982 0.882762 0.082931 13 1 0 -1.450567 0.171866 -0.731071 14 6 0 -3.935010 0.716404 0.145580 15 1 0 -3.562258 0.092992 -0.659283 16 1 0 -5.017709 0.808392 0.184720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088807 0.000000 3 C 1.411683 2.152406 0.000000 4 H 2.150470 2.439085 1.088952 0.000000 5 C 3.254456 4.096886 2.932969 3.637762 0.000000 6 H 4.074990 5.016295 3.628007 4.370896 1.086490 7 H 3.532566 4.208419 2.983742 3.375152 1.083747 8 C 2.915836 3.629913 3.234213 4.055120 1.398691 9 H 2.955459 3.358274 3.479750 4.118962 2.147547 10 H 3.601773 4.340280 4.066228 4.987909 2.155983 11 C 1.379296 2.129257 2.442537 3.397421 3.052309 12 H 2.139759 2.447089 3.420636 4.275226 3.863388 13 H 2.143290 3.076204 2.755001 3.827166 2.972044 14 C 2.438791 3.398388 1.378093 2.131544 2.305758 15 H 2.745975 3.817494 2.137461 3.073942 2.464018 16 H 3.419281 4.279901 2.142164 2.455668 2.780093 6 7 8 9 10 6 H 0.000000 7 H 1.828701 0.000000 8 C 2.157674 2.151056 0.000000 9 H 3.077251 2.462988 1.083805 0.000000 10 H 2.482190 3.074814 1.086221 1.831175 0.000000 11 C 3.729263 3.697199 2.294672 2.547706 2.604438 12 H 4.554394 4.510192 2.799919 2.796288 2.868795 13 H 3.342042 3.821716 2.434038 3.073884 2.465770 14 C 2.633867 2.542234 3.049591 3.664900 3.751166 15 H 2.498262 3.082435 3.012259 3.840782 3.412155 16 H 2.886545 2.737118 3.838096 4.447034 4.562861 11 12 13 14 15 11 C 0.000000 12 H 1.087098 0.000000 13 H 1.083862 1.824157 0.000000 14 C 2.873254 3.957987 2.690259 0.000000 15 H 2.694609 3.741644 2.114382 1.084155 0.000000 16 H 3.955988 5.038269 3.737424 1.087304 1.828244 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 -1.335712 0.690456 -0.292357 2 1 0 -1.924137 1.203083 -1.051614 3 6 0 -1.316040 -0.721052 -0.302764 4 1 0 -1.870767 -1.235173 -1.086201 5 6 0 1.615060 -0.679610 -0.206615 6 1 0 2.173302 -1.192595 0.571635 7 1 0 1.504105 -1.236559 -1.129656 8 6 0 1.579433 0.718332 -0.235356 9 1 0 1.431532 1.224802 -1.182059 10 1 0 2.123799 1.288385 0.512026 11 6 0 -0.476713 1.430134 0.493425 12 1 0 -0.468021 2.514308 0.414216 13 1 0 -0.143256 1.049682 1.451976 14 6 0 -0.447262 -1.442961 0.486673 15 1 0 -0.157935 -1.064632 1.460608 16 1 0 -0.381216 -2.523103 0.381034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3333927 3.3902487 2.2235984 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0553863448 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999188 -0.005050 -0.001600 0.039951 Ang= -4.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543017734 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0104 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 -0.002817604 -0.001718107 0.002167393 2 1 -0.000437965 0.001729284 -0.000188202 3 6 0.003655034 -0.000232385 0.002306329 4 1 0.000091202 0.001170806 -0.000274560 5 6 0.012717564 0.002503519 0.000872663 6 1 0.000089264 -0.003097768 0.000943548 7 1 -0.000077390 -0.000430392 0.000703844 8 6 -0.012827090 0.002899858 -0.000138896 9 1 0.000578203 -0.000438036 0.000274919 10 1 0.000409040 -0.002768576 0.000934592 11 6 0.001144414 -0.001992575 -0.002143248 12 1 0.000141085 0.001208038 -0.000418898 13 1 -0.000061737 0.000804434 -0.000766053 14 6 -0.002373586 -0.001187664 -0.002645800 15 1 -0.000327601 0.001558854 -0.001566469 16 1 0.000097166 -0.000009289 -0.000061161 ------------------------------------------------------------------- Cartesian Forces: Max 0.012827090 RMS 0.003003557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011761544 RMS 0.001530697 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05379 0.00029 0.00477 0.00961 0.01210 Eigenvalues --- 0.01697 0.01869 0.02513 0.02831 0.03189 Eigenvalues --- 0.03334 0.03707 0.03918 0.04276 0.04927 Eigenvalues --- 0.05055 0.05679 0.05946 0.06581 0.06756 Eigenvalues --- 0.07225 0.08700 0.09123 0.11430 0.11596 Eigenvalues --- 0.11995 0.17742 0.20321 0.24921 0.36042 Eigenvalues --- 0.36415 0.36709 0.36962 0.38818 0.38884 Eigenvalues --- 0.38983 0.39139 0.39208 0.39370 0.43737 Eigenvalues --- 0.45284 0.70009 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D12 1 -0.62541 -0.62092 0.15741 -0.14981 0.14003 D10 D17 D21 R8 A28 1 -0.13541 -0.12665 0.12611 0.11336 0.10358 RFO step: Lambda0=5.335942482D-06 Lambda=-2.32775164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03654861 RMS(Int)= 0.00093944 Iteration 2 RMS(Cart)= 0.00091086 RMS(Int)= 0.00022228 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00022228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00011 0.00000 0.00029 0.00029 2.05784 R2 2.66769 -0.00211 0.00000 -0.00157 -0.00164 2.66606 R3 2.60649 0.00219 0.00000 0.00618 0.00624 2.61273 R4 2.05782 0.00006 0.00000 0.00024 0.00024 2.05807 R5 2.60422 0.00278 0.00000 0.00348 0.00335 2.60756 R6 2.05317 0.00015 0.00000 -0.00009 -0.00009 2.05308 R7 2.04799 0.00018 0.00000 -0.00002 -0.00002 2.04796 R8 2.64314 -0.01176 0.00000 -0.06706 -0.06699 2.57615 R9 4.35725 -0.00164 0.00000 -0.02625 -0.02618 4.33107 R10 2.04809 0.00015 0.00000 0.00040 0.00040 2.04849 R11 2.05266 0.00017 0.00000 0.00029 0.00029 2.05295 R12 4.33630 -0.00109 0.00000 -0.06554 -0.06556 4.27074 R13 2.05432 0.00025 0.00000 0.00119 0.00119 2.05551 R14 2.04820 0.00014 0.00000 0.00090 0.00090 2.04910 R15 2.04876 0.00015 0.00000 0.00014 0.00014 2.04890 R16 2.05471 -0.00010 0.00000 0.00051 0.00051 2.05521 A1 2.06366 -0.00021 0.00000 -0.00564 -0.00597 2.05769 A2 2.07299 0.00052 0.00000 -0.00178 -0.00209 2.07090 A3 2.13143 -0.00048 0.00000 0.00101 0.00096 2.13240 A4 2.06039 0.00004 0.00000 -0.00283 -0.00293 2.05746 A5 2.12744 -0.00017 0.00000 0.00267 0.00252 2.12997 A6 2.07825 -0.00002 0.00000 -0.00464 -0.00474 2.07352 A7 2.00429 0.00043 0.00000 -0.00061 -0.00162 2.00266 A8 2.09405 0.00008 0.00000 0.00728 0.00688 2.10093 A9 1.65878 -0.00275 0.00000 -0.07604 -0.07611 1.58267 A10 2.08693 0.00000 0.00000 0.01891 0.01847 2.10541 A11 1.56518 -0.00053 0.00000 -0.00090 -0.00108 1.56410 A12 1.89050 0.00207 0.00000 0.01958 0.01958 1.91007 A13 2.08115 0.00032 0.00000 0.02698 0.02672 2.10786 A14 2.09165 0.00030 0.00000 0.00276 0.00185 2.09350 A15 1.90321 0.00078 0.00000 0.00743 0.00724 1.91045 A16 2.00883 0.00003 0.00000 -0.00525 -0.00580 2.00304 A17 1.58098 -0.00030 0.00000 0.00854 0.00813 1.58911 A18 1.63859 -0.00194 0.00000 -0.06989 -0.06983 1.56876 A19 1.78315 -0.00094 0.00000 0.00567 0.00549 1.78864 A20 2.09243 0.00050 0.00000 -0.00146 -0.00168 2.09075 A21 2.10272 0.00030 0.00000 0.01130 0.01137 2.11410 A22 1.85361 -0.00046 0.00000 -0.02727 -0.02714 1.82647 A23 1.46693 -0.00017 0.00000 0.00437 0.00426 1.47119 A24 1.99550 -0.00008 0.00000 -0.00129 -0.00135 1.99415 A25 1.79076 -0.00150 0.00000 -0.01618 -0.01602 1.77474 A26 2.09445 0.00090 0.00000 0.01358 0.01314 2.10759 A27 2.09790 0.00014 0.00000 -0.00035 -0.00040 2.09750 A28 1.48658 -0.00095 0.00000 -0.02518 -0.02506 1.46152 A29 1.81867 0.00085 0.00000 0.01408 0.01410 1.83276 A30 2.00175 -0.00030 0.00000 -0.00081 -0.00079 2.00096 D1 0.02652 -0.00030 0.00000 -0.01586 -0.01586 0.01066 D2 2.96856 -0.00117 0.00000 -0.04412 -0.04418 2.92438 D3 -2.92682 0.00070 0.00000 0.02388 0.02389 -2.90293 D4 0.01522 -0.00017 0.00000 -0.00438 -0.00443 0.01080 D5 -1.93771 0.00069 0.00000 0.03230 0.03223 -1.90548 D6 0.10341 -0.00034 0.00000 0.00113 0.00108 0.10448 D7 2.77086 0.00138 0.00000 0.02134 0.02134 2.79221 D8 1.01466 -0.00039 0.00000 -0.00805 -0.00821 1.00645 D9 3.05578 -0.00141 0.00000 -0.03921 -0.03937 3.01641 D10 -0.55995 0.00031 0.00000 -0.01900 -0.01910 -0.57905 D11 -1.02286 0.00088 0.00000 0.01983 0.01998 -1.00289 D12 0.57751 -0.00090 0.00000 -0.01605 -0.01612 0.56139 D13 -3.02822 0.00085 0.00000 0.01422 0.01426 -3.01397 D14 1.91720 0.00001 0.00000 -0.00850 -0.00838 1.90882 D15 -2.76561 -0.00177 0.00000 -0.04438 -0.04448 -2.81009 D16 -0.08816 -0.00003 0.00000 -0.01411 -0.01410 -0.10226 D17 2.66716 0.00141 0.00000 0.02156 0.02158 2.68875 D18 0.01716 -0.00006 0.00000 -0.03235 -0.03236 -0.01520 D19 -1.83813 0.00169 0.00000 0.04961 0.04967 -1.78847 D20 0.01006 0.00009 0.00000 -0.03752 -0.03752 -0.02746 D21 -2.63994 -0.00138 0.00000 -0.09143 -0.09146 -2.73140 D22 1.78795 0.00038 0.00000 -0.00947 -0.00944 1.77851 D23 -1.74279 -0.00057 0.00000 -0.05725 -0.05756 -1.80035 D24 1.89039 -0.00204 0.00000 -0.11116 -0.11150 1.77889 D25 0.03510 -0.00028 0.00000 -0.02920 -0.02947 0.00562 D26 3.00000 -0.00008 0.00000 -0.00193 -0.00202 2.99799 D27 0.91098 -0.00076 0.00000 -0.01009 -0.01045 0.90053 D28 -1.08345 -0.00024 0.00000 -0.00353 -0.00371 -1.08716 D29 -1.27764 0.00021 0.00000 -0.00526 -0.00494 -1.28258 D30 2.91652 -0.00047 0.00000 -0.01343 -0.01338 2.90315 D31 0.92209 0.00005 0.00000 -0.00687 -0.00663 0.91546 D32 0.83769 0.00040 0.00000 0.01844 0.01854 0.85622 D33 -1.25134 -0.00028 0.00000 0.01028 0.01010 -1.24124 D34 3.03742 0.00024 0.00000 0.01684 0.01684 3.05426 D35 -0.89611 -0.00026 0.00000 0.03133 0.03127 -0.86484 D36 -3.10230 -0.00013 0.00000 0.04321 0.04323 -3.05907 D37 1.19734 0.00000 0.00000 0.04374 0.04379 1.24114 D38 1.22190 0.00014 0.00000 0.06565 0.06544 1.28734 D39 -0.98428 0.00027 0.00000 0.07752 0.07740 -0.90688 D40 -2.96783 0.00040 0.00000 0.07805 0.07796 -2.88987 D41 -3.05058 0.00006 0.00000 0.05804 0.05781 -2.99277 D42 1.02642 0.00019 0.00000 0.06991 0.06977 1.09619 D43 -0.95713 0.00032 0.00000 0.07044 0.07033 -0.88679 Item Value Threshold Converged? Maximum Force 0.011762 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.174187 0.001800 NO RMS Displacement 0.036718 0.001200 NO Predicted change in Energy=-1.277888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.780315 0.911260 1.245229 2 1 0 -1.258928 1.243505 2.141668 3 6 0 -3.190377 0.877071 1.276167 4 1 0 -3.687596 1.194356 2.191701 5 6 0 -3.237346 2.488210 -1.140427 6 1 0 -3.789616 2.110531 -1.996416 7 1 0 -3.796433 3.161205 -0.500911 8 6 0 -1.874565 2.518778 -1.158250 9 1 0 -1.327878 3.232841 -0.552991 10 1 0 -1.335142 2.150893 -2.026519 11 6 0 -1.066791 0.799589 0.066248 12 1 0 0.010832 0.947451 0.070661 13 1 0 -1.429156 0.187920 -0.752497 14 6 0 -3.944009 0.717340 0.131375 15 1 0 -3.573220 0.126359 -0.698574 16 1 0 -5.026556 0.813694 0.171613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088960 0.000000 3 C 1.410816 2.147990 0.000000 4 H 2.147947 2.429681 1.089082 0.000000 5 C 3.209527 4.029339 2.904806 3.602757 0.000000 6 H 3.997976 4.927460 3.548283 4.288370 1.086445 7 H 3.489411 4.135182 2.956785 3.336241 1.083735 8 C 2.893044 3.590931 3.217599 4.032784 1.363241 9 H 2.971201 3.350135 3.516301 4.154158 2.132047 10 H 3.526925 4.266491 3.996530 4.923655 2.125399 11 C 1.382600 2.131043 2.445307 3.397354 3.003134 12 H 2.142224 2.447245 3.421394 4.270614 3.793591 13 H 2.153472 3.085357 2.773501 3.844707 2.951504 14 C 2.441280 3.395260 1.379863 2.130313 2.291906 15 H 2.758432 3.830265 2.147030 3.083405 2.426187 16 H 3.420564 4.273275 2.143737 2.453258 2.779699 6 7 8 9 10 6 H 0.000000 7 H 1.827703 0.000000 8 C 2.129932 2.130349 0.000000 9 H 3.066465 2.470143 1.084016 0.000000 10 H 2.454990 3.066946 1.086373 1.828099 0.000000 11 C 3.658816 3.653744 2.259979 2.524349 2.505536 12 H 4.479840 4.441021 2.744815 2.721046 2.767324 13 H 3.288699 3.808900 2.407472 3.053130 2.342057 14 C 2.548002 2.528644 3.031651 3.693270 3.676651 15 H 2.380790 3.049457 2.969915 3.835750 3.297145 16 H 2.812856 2.734283 3.822420 4.478565 4.499602 11 12 13 14 15 11 C 0.000000 12 H 1.087728 0.000000 13 H 1.084339 1.824292 0.000000 14 C 2.879130 3.961995 2.717720 0.000000 15 H 2.705619 3.756506 2.145625 1.084232 0.000000 16 H 3.961192 5.040175 3.766545 1.087571 1.828070 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 -1.291536 0.752173 -0.285010 2 1 0 -1.831455 1.287474 -1.064609 3 6 0 -1.350019 -0.657421 -0.290356 4 1 0 -1.923944 -1.140398 -1.079939 5 6 0 1.553162 -0.732970 -0.229295 6 1 0 2.033614 -1.298739 0.564074 7 1 0 1.408548 -1.280452 -1.153325 8 6 0 1.598364 0.629521 -0.229010 9 1 0 1.515968 1.187354 -1.154819 10 1 0 2.104979 1.155187 0.575492 11 6 0 -0.381838 1.448424 0.489113 12 1 0 -0.290482 2.526528 0.377318 13 1 0 -0.064014 1.072223 1.455162 14 6 0 -0.509956 -1.427854 0.487302 15 1 0 -0.164062 -1.071064 1.450949 16 1 0 -0.498209 -2.509362 0.373226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3522295 3.4641025 2.2582649 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3107219397 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 -0.001676 -0.001659 0.025308 Ang= -2.91 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543422758 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0100 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 -0.000329638 -0.001025963 -0.000756484 2 1 -0.000061229 0.000702852 -0.000199850 3 6 0.001298332 -0.000612977 -0.000164057 4 1 0.000010813 0.000187680 -0.000077589 5 6 -0.019022696 0.002221449 -0.000797089 6 1 -0.000012234 -0.000876451 0.000274835 7 1 0.000149918 0.000860520 -0.000056045 8 6 0.018225337 0.001670687 -0.002513591 9 1 -0.000217998 0.000003773 0.000677802 10 1 0.000247705 0.000577761 -0.000436027 11 6 0.000771030 -0.002315644 0.002685979 12 1 -0.000119886 0.000051411 -0.000043849 13 1 -0.000498924 0.000163766 0.000608353 14 6 -0.000531945 -0.001996008 0.000777518 15 1 -0.000129671 0.000265480 0.000146120 16 1 0.000221086 0.000121664 -0.000126025 ------------------------------------------------------------------- Cartesian Forces: Max 0.019022696 RMS 0.003912331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018113448 RMS 0.002039936 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 --- -0.05359 -0.00816 0.00540 0.00802 0.00974 Eigenvalues --- 0.01678 0.01740 0.02509 0.02799 0.03148 Eigenvalues --- 0.03320 0.03699 0.03866 0.04208 0.04984 Eigenvalues --- 0.05259 0.05762 0.05912 0.06567 0.06762 Eigenvalues --- 0.07200 0.08696 0.09075 0.11255 0.11517 Eigenvalues --- 0.11860 0.17922 0.20331 0.28840 0.36042 Eigenvalues --- 0.36415 0.36710 0.36977 0.38818 0.38883 Eigenvalues --- 0.38984 0.39136 0.39208 0.39370 0.43687 Eigenvalues --- 0.45336 0.69949 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D12 1 -0.62293 -0.61189 0.16350 -0.15207 0.14244 D21 D10 D17 R8 A28 1 0.14200 -0.13222 -0.12828 0.11891 0.10596 RFO step: Lambda0=2.286217215D-05 Lambda=-8.87126058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07867749 RMS(Int)= 0.00554105 Iteration 2 RMS(Cart)= 0.00537720 RMS(Int)= 0.00097113 Iteration 3 RMS(Cart)= 0.00002893 RMS(Int)= 0.00097060 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05784 0.00002 0.00000 0.00064 0.00064 2.05847 R2 2.66606 -0.00011 0.00000 -0.01716 -0.01712 2.64894 R3 2.61273 -0.00096 0.00000 0.00710 0.00734 2.62008 R4 2.05807 -0.00002 0.00000 0.00017 0.00017 2.05824 R5 2.60756 0.00067 0.00000 0.00759 0.00740 2.61496 R6 2.05308 0.00010 0.00000 -0.00163 -0.00163 2.05145 R7 2.04796 0.00042 0.00000 0.00030 0.00030 2.04826 R8 2.57615 0.01811 0.00000 0.16792 0.16783 2.74398 R9 4.33107 0.00182 0.00000 -0.08901 -0.08871 4.24236 R10 2.04849 0.00027 0.00000 0.00011 0.00011 2.04860 R11 2.05295 0.00028 0.00000 -0.00040 -0.00040 2.05254 R12 4.27074 0.00287 0.00000 0.01819 0.01789 4.28863 R13 2.05551 -0.00011 0.00000 -0.00080 -0.00080 2.05470 R14 2.04910 -0.00039 0.00000 -0.00043 -0.00043 2.04867 R15 2.04890 -0.00030 0.00000 -0.00118 -0.00118 2.04773 R16 2.05521 -0.00022 0.00000 -0.00083 -0.00083 2.05438 A1 2.05769 -0.00030 0.00000 -0.00864 -0.01004 2.04764 A2 2.07090 -0.00045 0.00000 -0.01150 -0.01213 2.05877 A3 2.13240 0.00081 0.00000 0.00700 0.00701 2.13941 A4 2.05746 -0.00048 0.00000 -0.00480 -0.00521 2.05225 A5 2.12997 0.00130 0.00000 0.00191 0.00160 2.13157 A6 2.07352 -0.00074 0.00000 -0.00718 -0.00784 2.06568 A7 2.00266 0.00008 0.00000 0.04350 0.04557 2.04823 A8 2.10093 0.00062 0.00000 -0.03896 -0.04120 2.05974 A9 1.58267 0.00033 0.00000 -0.07928 -0.08036 1.50231 A10 2.10541 -0.00049 0.00000 0.00143 0.00150 2.10691 A11 1.56410 0.00145 0.00000 0.08395 0.08454 1.64864 A12 1.91007 -0.00214 0.00000 -0.01005 -0.01349 1.89658 A13 2.10786 -0.00044 0.00000 0.02011 0.02119 2.12905 A14 2.09350 0.00053 0.00000 -0.04354 -0.04513 2.04837 A15 1.91045 -0.00162 0.00000 -0.02229 -0.02583 1.88462 A16 2.00304 0.00001 0.00000 0.03270 0.03316 2.03620 A17 1.58911 0.00057 0.00000 0.04309 0.04437 1.63348 A18 1.56876 0.00094 0.00000 -0.03679 -0.03777 1.53099 A19 1.78864 0.00090 0.00000 0.03227 0.03192 1.82056 A20 2.09075 0.00029 0.00000 -0.01409 -0.01430 2.07645 A21 2.11410 -0.00067 0.00000 0.01317 0.01318 2.12727 A22 1.82647 -0.00099 0.00000 -0.05022 -0.04891 1.77756 A23 1.47119 0.00026 0.00000 0.01168 0.01015 1.48134 A24 1.99415 0.00024 0.00000 0.00455 0.00471 1.99886 A25 1.77474 0.00083 0.00000 0.02034 0.01791 1.79265 A26 2.10759 -0.00026 0.00000 0.01289 0.01311 2.12070 A27 2.09750 0.00024 0.00000 -0.01542 -0.01521 2.08229 A28 1.46152 0.00026 0.00000 -0.00099 -0.00050 1.46102 A29 1.83276 -0.00107 0.00000 -0.01196 -0.01072 1.82205 A30 2.00096 -0.00003 0.00000 0.00036 0.00024 2.00119 D1 0.01066 -0.00028 0.00000 -0.05038 -0.05103 -0.04037 D2 2.92438 0.00002 0.00000 -0.10218 -0.10381 2.82057 D3 -2.90293 -0.00057 0.00000 0.01769 0.01746 -2.88547 D4 0.01080 -0.00027 0.00000 -0.03411 -0.03533 -0.02453 D5 -1.90548 0.00071 0.00000 0.05377 0.05218 -1.85330 D6 0.10448 0.00029 0.00000 0.00695 0.00649 0.11098 D7 2.79221 0.00000 0.00000 0.01724 0.01677 2.80897 D8 1.00645 0.00102 0.00000 -0.01441 -0.01643 0.99001 D9 3.01641 0.00060 0.00000 -0.06123 -0.06212 2.95429 D10 -0.57905 0.00031 0.00000 -0.05095 -0.05185 -0.63090 D11 -1.00289 -0.00116 0.00000 -0.00712 -0.00641 -1.00930 D12 0.56139 -0.00041 0.00000 0.00640 0.00664 0.56803 D13 -3.01397 -0.00055 0.00000 0.00065 0.00165 -3.01231 D14 1.90882 -0.00082 0.00000 -0.05906 -0.05924 1.84957 D15 -2.81009 -0.00007 0.00000 -0.04554 -0.04619 -2.85628 D16 -0.10226 -0.00021 0.00000 -0.05128 -0.05118 -0.15344 D17 2.68875 0.00086 0.00000 -0.05766 -0.05765 2.63109 D18 -0.01520 0.00059 0.00000 -0.08990 -0.09000 -0.10520 D19 -1.78847 0.00024 0.00000 -0.00834 -0.00868 -1.79714 D20 -0.02746 0.00026 0.00000 -0.08421 -0.08426 -0.11172 D21 -2.73140 -0.00001 0.00000 -0.11645 -0.11661 -2.84801 D22 1.77851 -0.00036 0.00000 -0.03489 -0.03529 1.74322 D23 -1.80035 0.00012 0.00000 -0.18371 -0.18288 -1.98323 D24 1.77889 -0.00014 0.00000 -0.21595 -0.21523 1.56366 D25 0.00562 -0.00050 0.00000 -0.13439 -0.13391 -0.12828 D26 2.99799 -0.00030 0.00000 0.02888 0.03053 3.02852 D27 0.90053 -0.00008 0.00000 0.01602 0.01721 0.91774 D28 -1.08716 -0.00011 0.00000 0.01587 0.01705 -1.07011 D29 -1.28258 -0.00021 0.00000 0.07336 0.07291 -1.20967 D30 2.90315 0.00001 0.00000 0.06051 0.05960 2.96274 D31 0.91546 -0.00002 0.00000 0.06036 0.05943 0.97489 D32 0.85622 -0.00060 0.00000 0.10752 0.10794 0.96417 D33 -1.24124 -0.00038 0.00000 0.09466 0.09463 -1.14661 D34 3.05426 -0.00041 0.00000 0.09451 0.09446 -3.13446 D35 -0.86484 0.00087 0.00000 0.13347 0.13278 -0.73206 D36 -3.05907 0.00056 0.00000 0.15702 0.15665 -2.90241 D37 1.24114 0.00026 0.00000 0.14976 0.14963 1.39077 D38 1.28734 0.00023 0.00000 0.16848 0.16813 1.45547 D39 -0.90688 -0.00008 0.00000 0.19202 0.19200 -0.71488 D40 -2.88987 -0.00038 0.00000 0.18476 0.18499 -2.70488 D41 -2.99277 0.00026 0.00000 0.20074 0.19984 -2.79292 D42 1.09619 -0.00005 0.00000 0.22429 0.22372 1.31991 D43 -0.88679 -0.00035 0.00000 0.21703 0.21670 -0.67009 Item Value Threshold Converged? Maximum Force 0.018113 0.000450 NO RMS Force 0.002040 0.000300 NO Maximum Displacement 0.302122 0.001800 NO RMS Displacement 0.080163 0.001200 NO Predicted change in Energy=-4.787227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.799698 0.886336 1.258113 2 1 0 -1.314237 1.272897 2.153359 3 6 0 -3.200274 0.828796 1.259605 4 1 0 -3.716751 1.136888 2.167697 5 6 0 -3.283795 2.527998 -1.070106 6 1 0 -3.869907 2.120947 -1.888196 7 1 0 -3.773918 3.233412 -0.409047 8 6 0 -1.836959 2.507186 -1.191306 9 1 0 -1.209870 3.250872 -0.712868 10 1 0 -1.415305 1.993955 -2.050692 11 6 0 -1.050604 0.810053 0.093906 12 1 0 0.012205 1.035696 0.135747 13 1 0 -1.343737 0.175942 -0.735112 14 6 0 -3.933622 0.719967 0.091189 15 1 0 -3.553702 0.179241 -0.767581 16 1 0 -5.016920 0.800817 0.133369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089297 0.000000 3 C 1.401758 2.133813 0.000000 4 H 2.136635 2.406404 1.089174 0.000000 5 C 3.212195 3.980598 2.884755 3.550493 0.000000 6 H 3.963494 4.856418 3.467954 4.176373 1.085582 7 H 3.490806 4.057040 2.982556 3.322391 1.083895 8 C 2.937379 3.603261 3.268423 4.085858 1.452053 9 H 3.134277 3.484040 3.703891 4.364749 2.225159 10 H 3.510380 4.266636 3.937229 4.881190 2.176696 11 C 1.386485 2.127222 2.445463 3.393490 3.048508 12 H 2.136587 2.426204 3.409675 4.247843 3.813746 13 H 2.164604 3.089894 2.802114 3.870519 3.067281 14 C 2.437831 3.379268 1.383777 2.129023 2.244962 15 H 2.771273 3.839685 2.157850 3.091849 2.383491 16 H 3.409234 4.244182 2.137614 2.437596 2.726762 6 7 8 9 10 6 H 0.000000 7 H 1.853287 0.000000 8 C 2.183510 2.211594 0.000000 9 H 3.119923 2.582045 1.084072 0.000000 10 H 2.463250 3.129586 1.086159 1.847110 0.000000 11 C 3.687226 3.679955 2.269446 2.575625 2.476677 12 H 4.510533 4.411517 2.710306 2.668449 2.781467 13 H 3.390307 3.919212 2.426125 3.077923 2.245227 14 C 2.425854 2.567712 3.038905 3.804052 3.542968 15 H 2.264063 3.083018 2.923368 3.864125 3.084202 16 H 2.673033 2.785101 3.844297 4.605705 4.377823 11 12 13 14 15 11 C 0.000000 12 H 1.087303 0.000000 13 H 1.084111 1.826514 0.000000 14 C 2.884427 3.958689 2.772407 0.000000 15 H 2.721321 3.776932 2.210206 1.083609 0.000000 16 H 3.966524 5.034607 3.825833 1.087130 1.827313 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 -1.309934 0.731843 -0.292290 2 1 0 -1.807933 1.229153 -1.123702 3 6 0 -1.356107 -0.668770 -0.259468 4 1 0 -1.918457 -1.173388 -1.043958 5 6 0 1.526576 -0.775577 -0.282712 6 1 0 1.949126 -1.372657 0.519433 7 1 0 1.396779 -1.255700 -1.245760 8 6 0 1.624702 0.669628 -0.181661 9 1 0 1.674689 1.304537 -1.058932 10 1 0 2.027111 1.079438 0.740220 11 6 0 -0.402468 1.466628 0.455332 12 1 0 -0.296248 2.530496 0.257523 13 1 0 -0.101030 1.161730 1.451057 14 6 0 -0.476279 -1.416457 0.503227 15 1 0 -0.090740 -1.048448 1.446699 16 1 0 -0.472241 -2.498935 0.402851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2906262 3.4599047 2.2377851 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1224114860 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002294 0.001563 -0.001783 Ang= 0.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538819492 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0108 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 -0.000001712 0.003363926 -0.000113483 2 1 0.000472961 -0.001870753 0.000693127 3 6 0.002106117 0.001603882 0.001871833 4 1 -0.000338388 -0.001532984 0.000295837 5 6 0.045068421 -0.007603385 -0.001773661 6 1 -0.000794989 0.004602559 -0.000364259 7 1 0.000694846 0.001803426 -0.002230507 8 6 -0.045398020 -0.009424175 0.006260041 9 1 -0.002164189 -0.000242260 0.001258078 10 1 0.000598542 0.005884890 -0.002202965 11 6 0.001059947 0.005695191 -0.001781785 12 1 0.000563665 -0.002166013 -0.000440695 13 1 -0.001179128 -0.001098198 0.001465148 14 6 -0.000325951 0.004145451 -0.003886276 15 1 0.000001957 -0.002949506 0.001988840 16 1 -0.000364078 -0.000212049 -0.001039274 ------------------------------------------------------------------- Cartesian Forces: Max 0.045398020 RMS 0.009660394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044372303 RMS 0.004989049 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 --- -0.05369 -0.00503 0.00564 0.00972 0.01261 Eigenvalues --- 0.01673 0.01817 0.02529 0.02820 0.03148 Eigenvalues --- 0.03416 0.03721 0.03890 0.04294 0.04979 Eigenvalues --- 0.05266 0.05752 0.05922 0.06567 0.06779 Eigenvalues --- 0.07222 0.08701 0.09087 0.11279 0.11369 Eigenvalues --- 0.11646 0.18055 0.20291 0.32683 0.36042 Eigenvalues --- 0.36421 0.36713 0.37041 0.38820 0.38882 Eigenvalues --- 0.38987 0.39133 0.39210 0.39370 0.43641 Eigenvalues --- 0.45404 0.69968 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D12 1 -0.62445 -0.61120 0.16210 -0.15338 0.14135 D21 D10 D17 R8 A28 1 0.14065 -0.13381 -0.13035 0.11489 0.10801 RFO step: Lambda0=3.442551929D-06 Lambda=-9.67429911D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.08530794 RMS(Int)= 0.00517718 Iteration 2 RMS(Cart)= 0.00529835 RMS(Int)= 0.00128163 Iteration 3 RMS(Cart)= 0.00003766 RMS(Int)= 0.00128103 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00128103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00012 0.00000 0.00079 0.00079 2.05926 R2 2.64894 -0.00188 0.00000 0.00421 0.00485 2.65379 R3 2.62008 -0.00111 0.00000 -0.00682 -0.00650 2.61358 R4 2.05824 -0.00003 0.00000 -0.00060 -0.00060 2.05764 R5 2.61496 0.00218 0.00000 0.00548 0.00580 2.62076 R6 2.05145 -0.00102 0.00000 0.00051 0.00051 2.05196 R7 2.04826 -0.00050 0.00000 0.00263 0.00263 2.05089 R8 2.74398 -0.04437 0.00000 -0.17023 -0.17077 2.57321 R9 4.24236 -0.00125 0.00000 -0.06370 -0.06459 4.17777 R10 2.04860 -0.00087 0.00000 -0.00022 -0.00022 2.04838 R11 2.05254 -0.00081 0.00000 -0.00082 -0.00082 2.05172 R12 4.28863 -0.00187 0.00000 0.13835 0.13874 4.42738 R13 2.05470 0.00009 0.00000 -0.00038 -0.00038 2.05432 R14 2.04867 -0.00017 0.00000 -0.00083 -0.00083 2.04784 R15 2.04773 -0.00010 0.00000 -0.00160 -0.00160 2.04613 R16 2.05438 0.00030 0.00000 0.00056 0.00056 2.05493 A1 2.04764 0.00099 0.00000 -0.00346 -0.00348 2.04416 A2 2.05877 0.00123 0.00000 -0.00223 -0.00277 2.05601 A3 2.13941 -0.00237 0.00000 0.01054 0.01071 2.15012 A4 2.05225 0.00051 0.00000 -0.00269 -0.00327 2.04898 A5 2.13157 -0.00145 0.00000 -0.00557 -0.00549 2.12608 A6 2.06568 0.00078 0.00000 0.00559 0.00595 2.07163 A7 2.04823 -0.00059 0.00000 -0.03528 -0.03802 2.01022 A8 2.05974 -0.00058 0.00000 0.01258 0.01151 2.07124 A9 1.50231 0.00137 0.00000 0.05571 0.05738 1.55968 A10 2.10691 -0.00014 0.00000 -0.01446 -0.01457 2.09234 A11 1.64864 -0.00051 0.00000 0.03433 0.03696 1.68560 A12 1.89658 0.00240 0.00000 0.00268 -0.00283 1.89375 A13 2.12905 -0.00080 0.00000 -0.00265 -0.00224 2.12682 A14 2.04837 -0.00093 0.00000 0.02698 0.02438 2.07275 A15 1.88462 0.00634 0.00000 0.02157 0.01644 1.90106 A16 2.03620 0.00026 0.00000 -0.03956 -0.03782 1.99839 A17 1.63348 -0.00345 0.00000 -0.07326 -0.07143 1.56205 A18 1.53099 0.00083 0.00000 0.09079 0.09063 1.62162 A19 1.82056 -0.00314 0.00000 -0.03649 -0.03927 1.78129 A20 2.07645 -0.00048 0.00000 -0.00128 -0.00050 2.07595 A21 2.12727 0.00019 0.00000 -0.01034 -0.01059 2.11668 A22 1.77756 0.00367 0.00000 0.06274 0.06373 1.84129 A23 1.48134 0.00038 0.00000 -0.00765 -0.00696 1.47438 A24 1.99886 0.00004 0.00000 0.00476 0.00437 2.00323 A25 1.79265 -0.00229 0.00000 -0.02256 -0.02304 1.76961 A26 2.12070 -0.00020 0.00000 -0.02111 -0.02109 2.09962 A27 2.08229 0.00007 0.00000 -0.00003 -0.00022 2.08207 A28 1.46102 0.00182 0.00000 0.06062 0.05945 1.52047 A29 1.82205 0.00161 0.00000 0.00801 0.00954 1.83159 A30 2.00119 -0.00027 0.00000 0.00280 0.00194 2.00314 D1 -0.04037 0.00044 0.00000 -0.01126 -0.01028 -0.05064 D2 2.82057 -0.00007 0.00000 -0.02123 -0.02045 2.80012 D3 -2.88547 0.00080 0.00000 -0.02955 -0.02757 -2.91304 D4 -0.02453 0.00029 0.00000 -0.03952 -0.03775 -0.06228 D5 -1.85330 -0.00223 0.00000 -0.05710 -0.05636 -1.90966 D6 0.11098 -0.00010 0.00000 -0.00505 -0.00492 0.10606 D7 2.80897 -0.00076 0.00000 -0.02167 -0.02086 2.78812 D8 0.99001 -0.00263 0.00000 -0.03888 -0.03905 0.95096 D9 2.95429 -0.00050 0.00000 0.01317 0.01239 2.96668 D10 -0.63090 -0.00116 0.00000 -0.00345 -0.00354 -0.63444 D11 -1.00930 0.00177 0.00000 -0.02248 -0.01990 -1.02920 D12 0.56803 0.00248 0.00000 0.03126 0.03189 0.59992 D13 -3.01231 0.00136 0.00000 -0.01621 -0.01522 -3.02753 D14 1.84957 0.00121 0.00000 -0.03381 -0.03165 1.81792 D15 -2.85628 0.00193 0.00000 0.01993 0.02014 -2.83614 D16 -0.15344 0.00081 0.00000 -0.02755 -0.02697 -0.18041 D17 2.63109 -0.00310 0.00000 -0.15509 -0.15380 2.47729 D18 -0.10520 0.00094 0.00000 -0.10401 -0.10347 -0.20867 D19 -1.79714 -0.00324 0.00000 -0.23481 -0.23440 -2.03155 D20 -0.11172 0.00069 0.00000 -0.04371 -0.04406 -0.15578 D21 -2.84801 0.00473 0.00000 0.00737 0.00627 -2.84174 D22 1.74322 0.00055 0.00000 -0.12343 -0.12466 1.61856 D23 -1.98323 -0.00032 0.00000 -0.08187 -0.08137 -2.06460 D24 1.56366 0.00372 0.00000 -0.03079 -0.03104 1.53262 D25 -0.12828 -0.00046 0.00000 -0.16159 -0.16197 -0.29026 D26 3.02852 0.00137 0.00000 0.18432 0.18379 -3.07088 D27 0.91774 0.00124 0.00000 0.19417 0.19420 1.11194 D28 -1.07011 0.00110 0.00000 0.17728 0.17697 -0.89314 D29 -1.20967 0.00087 0.00000 0.15056 0.15073 -1.05894 D30 2.96274 0.00074 0.00000 0.16042 0.16115 3.12389 D31 0.97489 0.00060 0.00000 0.14352 0.14391 1.11880 D32 0.96417 0.00126 0.00000 0.15138 0.15110 1.11526 D33 -1.14661 0.00113 0.00000 0.16124 0.16151 -0.98510 D34 -3.13446 0.00099 0.00000 0.14434 0.14428 -2.99018 D35 -0.73206 -0.00138 0.00000 0.14815 0.14795 -0.58411 D36 -2.90241 -0.00115 0.00000 0.13683 0.13762 -2.76480 D37 1.39077 -0.00125 0.00000 0.13371 0.13425 1.52502 D38 1.45547 -0.00183 0.00000 0.11947 0.11956 1.57503 D39 -0.71488 -0.00161 0.00000 0.10815 0.10923 -0.60566 D40 -2.70488 -0.00171 0.00000 0.10503 0.10586 -2.59902 D41 -2.79292 -0.00149 0.00000 0.08535 0.08327 -2.70965 D42 1.31991 -0.00127 0.00000 0.07403 0.07294 1.39285 D43 -0.67009 -0.00136 0.00000 0.07091 0.06957 -0.60052 Item Value Threshold Converged? Maximum Force 0.044372 0.000450 NO RMS Force 0.004989 0.000300 NO Maximum Displacement 0.328354 0.001800 NO RMS Displacement 0.086711 0.001200 NO Predicted change in Energy=-7.489258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.807381 0.907770 1.272200 2 1 0 -1.356509 1.318185 2.175390 3 6 0 -3.208924 0.827188 1.236041 4 1 0 -3.751632 1.133714 2.128857 5 6 0 -3.261236 2.540270 -1.018876 6 1 0 -3.940844 2.294704 -1.829371 7 1 0 -3.646691 3.247361 -0.291354 8 6 0 -1.920578 2.461193 -1.243740 9 1 0 -1.226612 3.180129 -0.823619 10 1 0 -1.570481 1.972892 -2.148059 11 6 0 -1.013749 0.805742 0.144123 12 1 0 0.044828 1.040340 0.222641 13 1 0 -1.271047 0.133382 -0.665857 14 6 0 -3.903952 0.710040 0.041656 15 1 0 -3.482031 0.149708 -0.783202 16 1 0 -4.990258 0.758386 0.051248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089714 0.000000 3 C 1.404323 2.134220 0.000000 4 H 2.136592 2.402667 1.088857 0.000000 5 C 3.166667 3.914691 2.832321 3.482400 0.000000 6 H 4.011857 4.865233 3.476502 4.129319 1.085851 7 H 3.361762 3.879623 2.895136 3.214955 1.085284 8 C 2.959035 3.648984 3.237148 4.060711 1.361683 9 H 3.145372 3.532388 3.702445 4.390975 2.141784 10 H 3.590094 4.377971 3.930556 4.873772 2.110835 11 C 1.383047 2.122764 2.451844 3.397461 3.067956 12 H 2.133032 2.419539 3.414574 4.249175 3.836823 13 H 2.154854 3.079569 2.802490 3.868384 3.143022 14 C 2.439046 3.378183 1.386846 2.135207 2.210781 15 H 2.757497 3.825761 2.147303 3.085619 2.412277 16 H 3.412293 4.246114 2.140472 2.447760 2.703663 6 7 8 9 10 6 H 0.000000 7 H 1.832916 0.000000 8 C 2.110014 2.122396 0.000000 9 H 3.026974 2.478832 1.083956 0.000000 10 H 2.413244 3.063050 1.085725 1.824776 0.000000 11 C 3.831394 3.617116 2.342866 2.572849 2.631784 12 H 4.655080 4.331563 2.834064 2.699985 3.016470 13 H 3.626692 3.934565 2.484863 3.051153 2.381256 14 C 2.452196 2.571979 2.941522 3.744087 3.440165 15 H 2.430224 3.140777 2.827224 3.777830 2.973358 16 H 2.645425 2.849131 3.741588 4.560183 4.243448 11 12 13 14 15 11 C 0.000000 12 H 1.087100 0.000000 13 H 1.083669 1.828532 0.000000 14 C 2.893602 3.966701 2.786628 0.000000 15 H 2.717118 3.774080 2.214156 1.082765 0.000000 16 H 3.977876 5.045886 3.838932 1.087424 1.827989 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 -1.390238 0.554479 -0.316759 2 1 0 -1.938949 0.949717 -1.171265 3 6 0 -1.242373 -0.839940 -0.240242 4 1 0 -1.725490 -1.438092 -1.011230 5 6 0 1.574458 -0.558250 -0.330543 6 1 0 2.169732 -1.176936 0.334250 7 1 0 1.436891 -0.955440 -1.331122 8 6 0 1.553416 0.787841 -0.126149 9 1 0 1.544636 1.491626 -0.950509 10 1 0 1.964056 1.182329 0.798271 11 6 0 -0.628589 1.438523 0.425655 12 1 0 -0.681911 2.499877 0.196591 13 1 0 -0.328664 1.207574 1.441059 14 6 0 -0.260574 -1.429215 0.542171 15 1 0 0.035868 -0.976024 1.479785 16 1 0 -0.112763 -2.505252 0.489373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3497526 3.4624791 2.2646609 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.3180045516 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998029 0.004007 -0.000451 -0.062622 Ang= 7.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541207250 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0100 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 0.002767812 0.003153358 -0.000633141 2 1 0.000219782 -0.001497862 0.000723225 3 6 -0.001158158 0.001514277 -0.001234630 4 1 -0.000748316 -0.000907648 -0.000033514 5 6 -0.020981980 0.001765850 0.001271047 6 1 -0.002524372 -0.002042634 0.001653652 7 1 -0.001053834 0.000329764 -0.000409122 8 6 0.023886312 -0.000879253 -0.005538183 9 1 0.000112709 -0.001883028 0.003947588 10 1 0.001513736 0.000514254 -0.001424293 11 6 -0.000423524 -0.000161719 0.002337241 12 1 0.000295887 -0.000431709 -0.001267915 13 1 -0.001479431 0.001250697 -0.001340937 14 6 -0.000038536 -0.000348727 0.003938359 15 1 -0.000236086 -0.000530176 -0.001032702 16 1 -0.000152002 0.000154557 -0.000956674 ------------------------------------------------------------------- Cartesian Forces: Max 0.023886312 RMS 0.004881586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023923550 RMS 0.002725451 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 --- -0.05364 -0.00061 0.00562 0.00972 0.01191 Eigenvalues --- 0.01674 0.01805 0.02524 0.02846 0.03213 Eigenvalues --- 0.03456 0.03789 0.03918 0.04336 0.05012 Eigenvalues --- 0.05290 0.05779 0.05974 0.06574 0.06797 Eigenvalues --- 0.07324 0.08702 0.09095 0.11314 0.11423 Eigenvalues --- 0.11655 0.18141 0.20340 0.34889 0.36043 Eigenvalues --- 0.36448 0.36722 0.37229 0.38824 0.38882 Eigenvalues --- 0.38993 0.39132 0.39216 0.39372 0.43652 Eigenvalues --- 0.45472 0.69936 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D12 1 0.62690 0.60080 -0.15996 0.15531 -0.14211 D17 D21 D10 R8 A28 1 0.14043 -0.13718 0.13669 -0.11263 -0.11141 RFO step: Lambda0=1.059906085D-04 Lambda=-3.51932861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10878484 RMS(Int)= 0.00871137 Iteration 2 RMS(Cart)= 0.01012782 RMS(Int)= 0.00210522 Iteration 3 RMS(Cart)= 0.00006374 RMS(Int)= 0.00210457 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00210457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00012 0.00000 -0.00097 -0.00097 2.05830 R2 2.65379 0.00318 0.00000 0.00229 0.00363 2.65741 R3 2.61358 0.00026 0.00000 -0.00010 0.00028 2.61386 R4 2.05764 0.00009 0.00000 0.00028 0.00028 2.05793 R5 2.62076 -0.00038 0.00000 -0.00662 -0.00558 2.61518 R6 2.05196 0.00081 0.00000 0.00034 0.00034 2.05231 R7 2.05089 0.00032 0.00000 -0.00195 -0.00195 2.04894 R8 2.57321 0.02392 0.00000 0.04092 0.03961 2.61282 R9 4.17777 -0.00029 0.00000 0.08485 0.08425 4.26202 R10 2.04838 0.00036 0.00000 0.00036 0.00036 2.04874 R11 2.05172 0.00144 0.00000 0.00077 0.00077 2.05249 R12 4.42738 -0.00202 0.00000 -0.10505 -0.10534 4.32203 R13 2.05432 0.00010 0.00000 0.00047 0.00047 2.05479 R14 2.04784 0.00058 0.00000 0.00032 0.00032 2.04815 R15 2.04613 0.00097 0.00000 0.00169 0.00169 2.04782 R16 2.05493 0.00015 0.00000 0.00012 0.00012 2.05505 A1 2.04416 -0.00012 0.00000 0.00895 0.00897 2.05314 A2 2.05601 -0.00010 0.00000 0.00979 0.00995 2.06596 A3 2.15012 0.00056 0.00000 -0.01367 -0.01438 2.13574 A4 2.04898 0.00017 0.00000 0.00575 0.00503 2.05401 A5 2.12608 0.00129 0.00000 0.00474 0.00452 2.13060 A6 2.07163 -0.00113 0.00000 -0.00028 -0.00036 2.07127 A7 2.01022 -0.00108 0.00000 0.00945 0.00843 2.01865 A8 2.07124 0.00210 0.00000 0.00709 0.00698 2.07822 A9 1.55968 -0.00059 0.00000 0.00836 0.01254 1.57222 A10 2.09234 -0.00011 0.00000 0.00547 0.00651 2.09885 A11 1.68560 0.00013 0.00000 -0.07426 -0.07021 1.61539 A12 1.89375 -0.00147 0.00000 0.02134 0.01102 1.90478 A13 2.12682 0.00003 0.00000 -0.01780 -0.01730 2.10951 A14 2.07275 0.00083 0.00000 0.00715 0.00786 2.08061 A15 1.90106 -0.00233 0.00000 0.01656 0.00683 1.90789 A16 1.99839 -0.00005 0.00000 0.00969 0.00950 2.00788 A17 1.56205 -0.00028 0.00000 0.02561 0.03020 1.59225 A18 1.62162 0.00086 0.00000 -0.04047 -0.03671 1.58491 A19 1.78129 0.00198 0.00000 0.00899 0.00436 1.78565 A20 2.07595 0.00012 0.00000 0.00691 0.00775 2.08370 A21 2.11668 0.00022 0.00000 -0.00420 -0.00424 2.11244 A22 1.84129 -0.00104 0.00000 -0.01960 -0.01672 1.82457 A23 1.47438 -0.00198 0.00000 0.00804 0.00864 1.48302 A24 2.00323 0.00004 0.00000 -0.00233 -0.00250 2.00073 A25 1.76961 0.00049 0.00000 0.01776 0.01433 1.78395 A26 2.09962 -0.00019 0.00000 0.00957 0.00994 2.10956 A27 2.08207 0.00074 0.00000 0.00415 0.00437 2.08644 A28 1.52047 0.00007 0.00000 -0.03621 -0.03673 1.48374 A29 1.83159 -0.00089 0.00000 -0.00816 -0.00519 1.82640 A30 2.00314 -0.00047 0.00000 -0.00239 -0.00287 2.00027 D1 -0.05064 0.00059 0.00000 0.03330 0.03365 -0.01699 D2 2.80012 0.00169 0.00000 0.07293 0.07210 2.87222 D3 -2.91304 -0.00078 0.00000 0.01047 0.01238 -2.90066 D4 -0.06228 0.00032 0.00000 0.05010 0.05083 -0.01145 D5 -1.90966 -0.00070 0.00000 0.02230 0.02120 -1.88846 D6 0.10606 -0.00053 0.00000 0.00773 0.00731 0.11336 D7 2.78812 0.00040 0.00000 0.00816 0.00923 2.79735 D8 0.95096 0.00067 0.00000 0.04511 0.04244 0.99340 D9 2.96668 0.00084 0.00000 0.03054 0.02855 2.99523 D10 -0.63444 0.00177 0.00000 0.03097 0.03047 -0.60397 D11 -1.02920 -0.00104 0.00000 0.01017 0.01374 -1.01546 D12 0.59992 -0.00071 0.00000 -0.01977 -0.01885 0.58107 D13 -3.02753 -0.00063 0.00000 0.00573 0.00781 -3.01972 D14 1.81792 0.00029 0.00000 0.05127 0.05343 1.87135 D15 -2.83614 0.00062 0.00000 0.02133 0.02084 -2.81530 D16 -0.18041 0.00070 0.00000 0.04684 0.04750 -0.13291 D17 2.47729 0.00303 0.00000 0.16524 0.16776 2.64505 D18 -0.20867 0.00099 0.00000 0.16501 0.16506 -0.04361 D19 -2.03155 0.00104 0.00000 0.20095 0.20241 -1.82914 D20 -0.15578 0.00135 0.00000 0.11504 0.11507 -0.04071 D21 -2.84174 -0.00069 0.00000 0.11481 0.11237 -2.72938 D22 1.61856 -0.00063 0.00000 0.15075 0.14972 1.76828 D23 -2.06460 0.00232 0.00000 0.19159 0.19316 -1.87145 D24 1.53262 0.00028 0.00000 0.19136 0.19045 1.72308 D25 -0.29026 0.00033 0.00000 0.22730 0.22780 -0.06245 D26 -3.07088 0.00044 0.00000 -0.18557 -0.18531 3.02699 D27 1.11194 0.00059 0.00000 -0.18902 -0.18867 0.92327 D28 -0.89314 0.00112 0.00000 -0.17618 -0.17596 -1.06910 D29 -1.05894 -0.00071 0.00000 -0.17816 -0.17806 -1.23699 D30 3.12389 -0.00056 0.00000 -0.18160 -0.18142 2.94247 D31 1.11880 -0.00004 0.00000 -0.16876 -0.16870 0.95010 D32 1.11526 -0.00132 0.00000 -0.20021 -0.19989 0.91537 D33 -0.98510 -0.00117 0.00000 -0.20366 -0.20326 -1.18835 D34 -2.99018 -0.00064 0.00000 -0.19082 -0.19054 3.10246 D35 -0.58411 0.00024 0.00000 -0.21564 -0.21599 -0.80010 D36 -2.76480 -0.00039 0.00000 -0.21894 -0.21928 -2.98408 D37 1.52502 0.00011 0.00000 -0.21826 -0.21854 1.30647 D38 1.57503 -0.00035 0.00000 -0.22084 -0.22045 1.35459 D39 -0.60566 -0.00098 0.00000 -0.22414 -0.22373 -0.82939 D40 -2.59902 -0.00048 0.00000 -0.22346 -0.22300 -2.82202 D41 -2.70965 -0.00041 0.00000 -0.21035 -0.21058 -2.92023 D42 1.39285 -0.00103 0.00000 -0.21365 -0.21387 1.17898 D43 -0.60052 -0.00053 0.00000 -0.21297 -0.21313 -0.81365 Item Value Threshold Converged? Maximum Force 0.023924 0.000450 NO RMS Force 0.002725 0.000300 NO Maximum Displacement 0.395986 0.001800 NO RMS Displacement 0.112554 0.001200 NO Predicted change in Energy=-3.135485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.784253 0.902043 1.253945 2 1 0 -1.282490 1.266536 2.149346 3 6 0 -3.189822 0.860045 1.265218 4 1 0 -3.698287 1.178799 2.173952 5 6 0 -3.261308 2.500748 -1.106560 6 1 0 -3.829551 2.137364 -1.957748 7 1 0 -3.780633 3.197681 -0.458338 8 6 0 -1.880388 2.509576 -1.174980 9 1 0 -1.300328 3.233652 -0.614072 10 1 0 -1.391055 2.115496 -2.060948 11 6 0 -1.049472 0.792750 0.087165 12 1 0 0.023346 0.967912 0.113827 13 1 0 -1.383721 0.159445 -0.726410 14 6 0 -3.930161 0.719542 0.104475 15 1 0 -3.555559 0.133294 -0.726375 16 1 0 -5.013414 0.806121 0.145582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089204 0.000000 3 C 1.406242 2.141223 0.000000 4 H 2.141619 2.417515 1.089008 0.000000 5 C 3.210846 4.004987 2.884848 3.563742 0.000000 6 H 4.003028 4.910609 3.525380 4.243469 1.086034 7 H 3.491045 4.095125 2.963822 3.318375 1.084254 8 C 2.914289 3.599135 3.223374 4.036220 1.382643 9 H 3.026560 3.392100 3.568743 4.212565 2.150613 10 H 3.551843 4.296405 3.984358 4.912749 2.134742 11 C 1.383193 2.128700 2.444062 3.394103 3.038825 12 H 2.138135 2.436744 3.414936 4.259007 3.824642 13 H 2.152598 3.083159 2.778385 3.848168 3.025152 14 C 2.441210 3.389817 1.383895 2.132468 2.255363 15 H 2.765893 3.836776 2.151365 3.086317 2.415774 16 H 3.415428 4.259911 2.140555 2.445963 2.740345 6 7 8 9 10 6 H 0.000000 7 H 1.837089 0.000000 8 C 2.133191 2.144293 0.000000 9 H 3.066640 2.485449 1.084146 0.000000 10 H 2.440777 3.074015 1.086133 1.830834 0.000000 11 C 3.703849 3.679743 2.287122 2.551992 2.545727 12 H 4.528119 4.446290 2.768024 2.723146 2.836746 13 H 3.377935 3.879165 2.443565 3.077388 2.367949 14 C 2.504617 2.545641 3.007125 3.708514 3.617293 15 H 2.368048 3.084310 2.941796 3.835479 3.224173 16 H 2.756399 2.757540 3.802828 4.500776 4.439001 11 12 13 14 15 11 C 0.000000 12 H 1.087350 0.000000 13 H 1.083836 1.827417 0.000000 14 C 2.881671 3.961312 2.736500 0.000000 15 H 2.716100 3.769760 2.171995 1.083662 0.000000 16 H 3.964395 5.039458 3.788565 1.087485 1.827114 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 -1.343240 0.666346 -0.294514 2 1 0 -1.889703 1.147065 -1.104855 3 6 0 -1.303593 -0.739244 -0.278327 4 1 0 -1.834788 -1.269535 -1.067352 5 6 0 1.580050 -0.661013 -0.249525 6 1 0 2.094542 -1.209745 0.533840 7 1 0 1.479799 -1.178446 -1.197058 8 6 0 1.569189 0.720896 -0.205845 9 1 0 1.498671 1.305612 -1.116068 10 1 0 2.039410 1.228459 0.631387 11 6 0 -0.492640 1.440056 0.474301 12 1 0 -0.469220 2.516816 0.324736 13 1 0 -0.176498 1.113663 1.458283 14 6 0 -0.399245 -1.439984 0.500316 15 1 0 -0.078736 -1.056128 1.461697 16 1 0 -0.326606 -2.520105 0.396954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3357572 3.4612655 2.2545499 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9874910533 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.004146 -0.000014 0.033793 Ang= -3.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543678395 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0102 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 0.000163778 0.001358545 -0.000372686 2 1 0.000117155 -0.000526220 0.000248519 3 6 0.000175320 0.000077800 -0.000312157 4 1 -0.000339783 -0.000369658 -0.000016189 5 6 -0.002084174 -0.000599922 -0.000369282 6 1 -0.001313231 0.000248405 0.000608661 7 1 -0.000302983 0.000176930 -0.000393033 8 6 0.003625804 -0.000550478 -0.001032000 9 1 -0.000391350 -0.000524955 0.001145788 10 1 0.000721533 0.000556709 -0.000237723 11 6 0.000433411 0.000403079 0.001053045 12 1 0.000112898 -0.000354155 -0.000761771 13 1 -0.000684759 0.000373190 -0.000307474 14 6 -0.000332859 0.000149789 0.001254053 15 1 0.000120914 -0.000439393 0.000158799 16 1 -0.000021674 0.000020333 -0.000666551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625804 RMS 0.000821992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003638705 RMS 0.000485890 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05360 0.00144 0.00629 0.00962 0.01029 Eigenvalues --- 0.01677 0.01741 0.02502 0.02867 0.03189 Eigenvalues --- 0.03442 0.03823 0.03906 0.04315 0.05007 Eigenvalues --- 0.05252 0.05778 0.05986 0.06576 0.06781 Eigenvalues --- 0.07270 0.08699 0.09104 0.11357 0.11463 Eigenvalues --- 0.11771 0.18182 0.20358 0.35267 0.36044 Eigenvalues --- 0.36456 0.36726 0.37304 0.38822 0.38883 Eigenvalues --- 0.38994 0.39136 0.39215 0.39375 0.43701 Eigenvalues --- 0.45510 0.70165 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D12 1 -0.62679 -0.60187 0.16365 -0.15438 0.14375 D21 D17 D10 A28 R8 1 0.14071 -0.14048 -0.13371 0.11077 0.10852 RFO step: Lambda0=5.417748650D-06 Lambda=-4.67172033D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02496016 RMS(Int)= 0.00041220 Iteration 2 RMS(Cart)= 0.00045599 RMS(Int)= 0.00007227 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05830 0.00008 0.00000 -0.00010 -0.00010 2.05820 R2 2.65741 0.00048 0.00000 0.00374 0.00379 2.66120 R3 2.61386 0.00009 0.00000 -0.00034 -0.00029 2.61357 R4 2.05793 0.00004 0.00000 0.00019 0.00019 2.05811 R5 2.61518 -0.00017 0.00000 -0.00287 -0.00287 2.61231 R6 2.05231 0.00013 0.00000 0.00059 0.00059 2.05289 R7 2.04894 0.00002 0.00000 -0.00007 -0.00007 2.04887 R8 2.61282 0.00364 0.00000 0.00784 0.00779 2.62061 R9 4.26202 0.00017 0.00000 0.05301 0.05298 4.31500 R10 2.04874 0.00004 0.00000 0.00007 0.00007 2.04881 R11 2.05249 0.00032 0.00000 0.00047 0.00047 2.05297 R12 4.32203 -0.00068 0.00000 -0.04032 -0.04032 4.28171 R13 2.05479 0.00003 0.00000 -0.00016 -0.00016 2.05463 R14 2.04815 0.00022 0.00000 0.00043 0.00043 2.04858 R15 2.04782 0.00016 0.00000 0.00060 0.00060 2.04842 R16 2.05505 0.00000 0.00000 -0.00066 -0.00066 2.05438 A1 2.05314 0.00002 0.00000 0.00418 0.00400 2.05714 A2 2.06596 -0.00003 0.00000 0.00423 0.00404 2.07000 A3 2.13574 0.00010 0.00000 -0.00214 -0.00212 2.13362 A4 2.05401 0.00014 0.00000 0.00410 0.00401 2.05802 A5 2.13060 0.00032 0.00000 -0.00003 -0.00002 2.13058 A6 2.07127 -0.00041 0.00000 0.00003 -0.00005 2.07123 A7 2.01865 -0.00063 0.00000 -0.01751 -0.01747 2.00118 A8 2.07822 0.00074 0.00000 0.02735 0.02729 2.10551 A9 1.57222 -0.00010 0.00000 0.01112 0.01094 1.58316 A10 2.09885 -0.00002 0.00000 -0.00443 -0.00454 2.09431 A11 1.61539 0.00005 0.00000 -0.02709 -0.02704 1.58835 A12 1.90478 -0.00026 0.00000 0.00095 0.00058 1.90536 A13 2.10951 -0.00019 0.00000 -0.01735 -0.01731 2.09220 A14 2.08061 0.00035 0.00000 0.01669 0.01668 2.09729 A15 1.90789 -0.00025 0.00000 -0.00265 -0.00292 1.90498 A16 2.00788 -0.00002 0.00000 0.00034 0.00035 2.00823 A17 1.59225 -0.00023 0.00000 -0.00253 -0.00260 1.58965 A18 1.58491 0.00017 0.00000 0.00653 0.00660 1.59151 A19 1.78565 0.00030 0.00000 0.00616 0.00603 1.79167 A20 2.08370 0.00027 0.00000 0.01324 0.01317 2.09687 A21 2.11244 -0.00006 0.00000 -0.00798 -0.00791 2.10453 A22 1.82457 -0.00018 0.00000 0.00193 0.00187 1.82643 A23 1.48302 -0.00054 0.00000 -0.01321 -0.01320 1.46982 A24 2.00073 -0.00006 0.00000 -0.00467 -0.00467 1.99606 A25 1.78395 0.00004 0.00000 -0.00633 -0.00634 1.77761 A26 2.10956 -0.00019 0.00000 -0.00672 -0.00679 2.10276 A27 2.08644 0.00033 0.00000 0.01217 0.01217 2.09861 A28 1.48374 0.00015 0.00000 -0.00785 -0.00793 1.47580 A29 1.82640 -0.00023 0.00000 0.00036 0.00040 1.82680 A30 2.00027 -0.00015 0.00000 -0.00033 -0.00034 1.99993 D1 -0.01699 0.00031 0.00000 0.01758 0.01758 0.00059 D2 2.87222 0.00048 0.00000 0.03623 0.03626 2.90848 D3 -2.90066 -0.00007 0.00000 -0.01105 -0.01102 -2.91168 D4 -0.01145 0.00010 0.00000 0.00760 0.00765 -0.00380 D5 -1.88846 -0.00030 0.00000 -0.01109 -0.01113 -1.89959 D6 0.11336 -0.00017 0.00000 0.00237 0.00240 0.11576 D7 2.79735 0.00019 0.00000 0.00275 0.00276 2.80011 D8 0.99340 0.00010 0.00000 0.01772 0.01766 1.01107 D9 2.99523 0.00022 0.00000 0.03118 0.03119 3.02642 D10 -0.60397 0.00058 0.00000 0.03157 0.03155 -0.57242 D11 -1.01546 -0.00002 0.00000 0.01023 0.01028 -1.00518 D12 0.58107 0.00014 0.00000 -0.00447 -0.00443 0.57664 D13 -3.01972 0.00008 0.00000 0.00827 0.00831 -3.01142 D14 1.87135 0.00023 0.00000 0.02963 0.02965 1.90100 D15 -2.81530 0.00039 0.00000 0.01492 0.01495 -2.80036 D16 -0.13291 0.00033 0.00000 0.02767 0.02768 -0.10523 D17 2.64505 0.00053 0.00000 0.02394 0.02389 2.66895 D18 -0.04361 0.00018 0.00000 0.02450 0.02446 -0.01915 D19 -1.82914 -0.00004 0.00000 0.01009 0.01003 -1.81911 D20 -0.04071 0.00045 0.00000 0.01503 0.01501 -0.02570 D21 -2.72938 0.00010 0.00000 0.01560 0.01557 -2.71380 D22 1.76828 -0.00011 0.00000 0.00119 0.00115 1.76943 D23 -1.87145 0.00058 0.00000 0.05096 0.05096 -1.82049 D24 1.72308 0.00023 0.00000 0.05153 0.05152 1.77460 D25 -0.06245 0.00001 0.00000 0.03712 0.03709 -0.02536 D26 3.02699 0.00044 0.00000 0.00142 0.00144 3.02843 D27 0.92327 0.00060 0.00000 0.01004 0.01004 0.93330 D28 -1.06910 0.00073 0.00000 0.01231 0.01233 -1.05677 D29 -1.23699 -0.00019 0.00000 -0.01618 -0.01624 -1.25323 D30 2.94247 -0.00003 0.00000 -0.00756 -0.00764 2.93483 D31 0.95010 0.00010 0.00000 -0.00529 -0.00534 0.94475 D32 0.91537 -0.00026 0.00000 -0.03280 -0.03276 0.88261 D33 -1.18835 -0.00010 0.00000 -0.02419 -0.02416 -1.21251 D34 3.10246 0.00003 0.00000 -0.02191 -0.02186 3.08060 D35 -0.80010 0.00018 0.00000 -0.03792 -0.03798 -0.83808 D36 -2.98408 -0.00019 0.00000 -0.05660 -0.05663 -3.04070 D37 1.30647 0.00002 0.00000 -0.04858 -0.04862 1.25786 D38 1.35459 -0.00020 0.00000 -0.05862 -0.05866 1.29593 D39 -0.82939 -0.00056 0.00000 -0.07730 -0.07730 -0.90669 D40 -2.82202 -0.00036 0.00000 -0.06928 -0.06930 -2.89132 D41 -2.92023 -0.00022 0.00000 -0.05815 -0.05818 -2.97841 D42 1.17898 -0.00058 0.00000 -0.07682 -0.07683 1.10216 D43 -0.81365 -0.00038 0.00000 -0.06881 -0.06882 -0.88247 Item Value Threshold Converged? Maximum Force 0.003639 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.099804 0.001800 NO RMS Displacement 0.024963 0.001200 NO Predicted change in Energy=-2.449770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782470 0.915275 1.250209 2 1 0 -1.269089 1.260017 2.146783 3 6 0 -3.189775 0.869595 1.274018 4 1 0 -3.694693 1.181651 2.187162 5 6 0 -3.251245 2.491196 -1.131773 6 1 0 -3.823588 2.130335 -1.981683 7 1 0 -3.785831 3.177954 -0.485163 8 6 0 -1.865195 2.512464 -1.170910 9 1 0 -1.319032 3.232652 -0.572172 10 1 0 -1.338241 2.150158 -2.049137 11 6 0 -1.060161 0.800725 0.076348 12 1 0 0.017157 0.947368 0.081689 13 1 0 -1.423316 0.182259 -0.736553 14 6 0 -3.938659 0.711518 0.122870 15 1 0 -3.561414 0.116803 -0.701150 16 1 0 -5.021546 0.801035 0.157541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089152 0.000000 3 C 1.408247 2.145503 0.000000 4 H 2.146027 2.427205 1.089107 0.000000 5 C 3.211645 4.024136 2.901930 3.595397 0.000000 6 H 4.010942 4.932256 3.548348 4.277368 1.086344 7 H 3.484923 4.115776 2.962857 3.336892 1.084216 8 C 2.901668 3.595977 3.229737 4.049046 1.386766 9 H 2.984306 3.359539 3.534421 4.179030 2.143911 10 H 3.550769 4.289858 4.013898 4.943389 2.148825 11 C 1.383041 2.131033 2.444260 3.397263 3.019618 12 H 2.145955 2.452915 3.422295 4.273842 3.812918 13 H 2.147912 3.082041 2.763186 3.834846 2.971314 14 C 2.441632 3.394655 1.382374 2.131161 2.283401 15 H 2.758624 3.830459 2.146183 3.081235 2.432977 16 H 3.420320 4.271848 2.146301 2.454540 2.766395 6 7 8 9 10 6 H 0.000000 7 H 1.827156 0.000000 8 C 2.153759 2.145221 0.000000 9 H 3.078087 2.468940 1.084183 0.000000 10 H 2.486341 3.081084 1.086383 1.831280 0.000000 11 C 3.693221 3.660026 2.265785 2.530189 2.532980 12 H 4.517547 4.445172 2.749869 2.726804 2.797182 13 H 3.332664 3.823462 2.411177 3.056598 2.367011 14 C 2.540753 2.544871 3.035873 3.701574 3.680961 15 H 2.400585 3.076955 2.972713 3.841018 3.300621 16 H 2.788982 2.754960 3.828358 4.489304 4.500699 11 12 13 14 15 11 C 0.000000 12 H 1.087265 0.000000 13 H 1.084062 1.824794 0.000000 14 C 2.880256 3.963054 2.710290 0.000000 15 H 2.707124 3.756174 2.139392 1.083978 0.000000 16 H 3.962217 5.041398 3.758928 1.087133 1.826885 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 -1.299101 0.738207 -0.292004 2 1 0 -1.836085 1.262188 -1.081525 3 6 0 -1.345456 -0.669267 -0.286575 4 1 0 -1.915232 -1.163708 -1.072092 5 6 0 1.555369 -0.732755 -0.237774 6 1 0 2.044845 -1.315495 0.537449 7 1 0 1.418727 -1.255052 -1.178017 8 6 0 1.600287 0.653091 -0.214692 9 1 0 1.522547 1.211422 -1.140799 10 1 0 2.112664 1.169316 0.592284 11 6 0 -0.402378 1.450027 0.483883 12 1 0 -0.322214 2.528823 0.374711 13 1 0 -0.090747 1.074063 1.451730 14 6 0 -0.492987 -1.428790 0.492770 15 1 0 -0.158282 -1.064256 1.457185 16 1 0 -0.470619 -2.510378 0.385419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3334507 3.4549748 2.2503542 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8634876449 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.002507 -0.000740 0.026181 Ang= -3.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543836138 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0103 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 0.000071142 -0.000587242 0.000552267 2 1 -0.000094568 0.000133454 -0.000028818 3 6 0.000542102 0.000282507 0.000023536 4 1 0.000118580 0.000267043 -0.000023705 5 6 -0.000070155 0.000698271 0.000090533 6 1 0.000890733 -0.000894463 -0.000161186 7 1 0.000377612 0.000322295 0.000093458 8 6 -0.001359617 0.000588320 0.000044860 9 1 0.000035488 -0.000155250 0.000157537 10 1 -0.000327803 0.000054284 -0.000177185 11 6 -0.000728445 -0.000787898 -0.000218155 12 1 -0.000038261 0.000328794 0.000165421 13 1 0.000051547 -0.000248704 0.000165045 14 6 0.000739031 -0.000179915 -0.000487291 15 1 -0.000166210 0.000190180 -0.000349040 16 1 -0.000041176 -0.000011676 0.000152724 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359617 RMS 0.000417361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567339 RMS 0.000288749 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 --- -0.05281 -0.00032 0.00530 0.00868 0.01091 Eigenvalues --- 0.01633 0.01803 0.02446 0.02856 0.03189 Eigenvalues --- 0.03372 0.03783 0.03897 0.04296 0.04981 Eigenvalues --- 0.05221 0.05762 0.05965 0.06535 0.06742 Eigenvalues --- 0.07166 0.08700 0.09088 0.11331 0.11514 Eigenvalues --- 0.11845 0.18172 0.20369 0.36041 0.36347 Eigenvalues --- 0.36650 0.36784 0.38818 0.38867 0.38910 Eigenvalues --- 0.39122 0.39175 0.39344 0.39759 0.43714 Eigenvalues --- 0.45821 0.70502 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 -0.63580 -0.58365 0.16591 -0.15702 0.15650 D12 D17 D10 A28 A23 1 0.14910 -0.14328 -0.14107 0.11631 0.10693 RFO step: Lambda0=1.495228090D-06 Lambda=-5.84908871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10485243 RMS(Int)= 0.01141559 Iteration 2 RMS(Cart)= 0.01214653 RMS(Int)= 0.00212737 Iteration 3 RMS(Cart)= 0.00014679 RMS(Int)= 0.00212256 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00212256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 -0.00002 0.00000 -0.00139 -0.00139 2.05681 R2 2.66120 -0.00086 0.00000 -0.00051 0.00081 2.66201 R3 2.61357 -0.00030 0.00000 0.00126 0.00180 2.61537 R4 2.05811 0.00000 0.00000 -0.00032 -0.00032 2.05779 R5 2.61231 0.00023 0.00000 0.00044 0.00130 2.61361 R6 2.05289 -0.00004 0.00000 -0.00080 -0.00080 2.05209 R7 2.04887 0.00007 0.00000 -0.00261 -0.00261 2.04627 R8 2.62061 -0.00157 0.00000 0.02949 0.02815 2.64876 R9 4.31500 -0.00029 0.00000 -0.03387 -0.03433 4.28068 R10 2.04881 0.00000 0.00000 0.00024 0.00024 2.04905 R11 2.05297 -0.00003 0.00000 -0.00055 -0.00055 2.05242 R12 4.28171 0.00065 0.00000 -0.02906 -0.02946 4.25226 R13 2.05463 0.00001 0.00000 0.00111 0.00111 2.05575 R14 2.04858 0.00000 0.00000 -0.00080 -0.00080 2.04778 R15 2.04842 0.00010 0.00000 0.00024 0.00024 2.04866 R16 2.05438 0.00004 0.00000 0.00156 0.00156 2.05594 A1 2.05714 0.00018 0.00000 0.00688 0.00732 2.06445 A2 2.07000 0.00037 0.00000 0.00649 0.00718 2.07718 A3 2.13362 -0.00059 0.00000 -0.01444 -0.01590 2.11772 A4 2.05802 -0.00004 0.00000 -0.00189 -0.00194 2.05609 A5 2.13058 -0.00005 0.00000 0.00424 0.00335 2.13393 A6 2.07123 0.00009 0.00000 0.00306 0.00343 2.07465 A7 2.00118 0.00052 0.00000 0.04607 0.04591 2.04709 A8 2.10551 -0.00044 0.00000 -0.05038 -0.04981 2.05570 A9 1.58316 0.00002 0.00000 0.02528 0.02902 1.61219 A10 2.09431 -0.00006 0.00000 0.02125 0.02127 2.11558 A11 1.58835 0.00032 0.00000 -0.05729 -0.05253 1.53583 A12 1.90536 -0.00028 0.00000 -0.00065 -0.01065 1.89471 A13 2.09220 0.00021 0.00000 0.02507 0.02571 2.11791 A14 2.09729 -0.00035 0.00000 -0.02049 -0.02055 2.07674 A15 1.90498 0.00007 0.00000 -0.00259 -0.01315 1.89183 A16 2.00823 0.00012 0.00000 0.00079 0.00099 2.00922 A17 1.58965 -0.00010 0.00000 0.04060 0.04414 1.63379 A18 1.59151 0.00010 0.00000 -0.05025 -0.04665 1.54487 A19 1.79167 0.00018 0.00000 -0.02766 -0.03273 1.75895 A20 2.09687 -0.00023 0.00000 -0.02171 -0.02127 2.07560 A21 2.10453 0.00009 0.00000 0.01411 0.01443 2.11895 A22 1.82643 -0.00020 0.00000 -0.00905 -0.00684 1.81959 A23 1.46982 0.00016 0.00000 0.04823 0.04877 1.51859 A24 1.99606 0.00010 0.00000 0.00679 0.00658 2.00264 A25 1.77761 0.00025 0.00000 0.02626 0.02237 1.79998 A26 2.10276 0.00023 0.00000 0.02016 0.02035 2.12311 A27 2.09861 -0.00017 0.00000 -0.02098 -0.02049 2.07812 A28 1.47580 -0.00007 0.00000 -0.03661 -0.03670 1.43911 A29 1.82680 -0.00020 0.00000 0.00548 0.00862 1.83542 A30 1.99993 -0.00004 0.00000 0.00342 0.00330 2.00322 D1 0.00059 -0.00017 0.00000 0.03335 0.03352 0.03412 D2 2.90848 -0.00016 0.00000 0.06038 0.05919 2.96767 D3 -2.91168 -0.00003 0.00000 0.03775 0.03939 -2.87230 D4 -0.00380 -0.00003 0.00000 0.06478 0.06505 0.06125 D5 -1.89959 0.00018 0.00000 0.01033 0.00868 -1.89091 D6 0.11576 -0.00005 0.00000 -0.03331 -0.03353 0.08223 D7 2.80011 -0.00013 0.00000 -0.03365 -0.03267 2.76744 D8 1.01107 0.00003 0.00000 0.00591 0.00276 1.01383 D9 3.02642 -0.00021 0.00000 -0.03773 -0.03944 2.98698 D10 -0.57242 -0.00029 0.00000 -0.03807 -0.03859 -0.61101 D11 -1.00518 -0.00031 0.00000 -0.01558 -0.01256 -1.01774 D12 0.57664 -0.00020 0.00000 -0.03892 -0.03821 0.53843 D13 -3.01142 -0.00015 0.00000 -0.03140 -0.02932 -3.04074 D14 1.90100 -0.00032 0.00000 0.01101 0.01268 1.91368 D15 -2.80036 -0.00021 0.00000 -0.01233 -0.01297 -2.81332 D16 -0.10523 -0.00017 0.00000 -0.00481 -0.00408 -0.10931 D17 2.66895 0.00026 0.00000 0.16698 0.16936 2.83830 D18 -0.01915 0.00028 0.00000 0.15329 0.15352 0.13437 D19 -1.81911 0.00028 0.00000 0.22830 0.22907 -1.59004 D20 -0.02570 0.00008 0.00000 0.11183 0.11163 0.08592 D21 -2.71380 0.00010 0.00000 0.09814 0.09579 -2.61801 D22 1.76943 0.00010 0.00000 0.17314 0.17134 1.94077 D23 -1.82049 -0.00011 0.00000 0.17371 0.17461 -1.64589 D24 1.77460 -0.00010 0.00000 0.16002 0.15877 1.93336 D25 -0.02536 -0.00009 0.00000 0.23502 0.23432 0.20896 D26 3.02843 -0.00028 0.00000 -0.24254 -0.24248 2.78595 D27 0.93330 -0.00050 0.00000 -0.25658 -0.25631 0.67700 D28 -1.05677 -0.00044 0.00000 -0.25125 -0.25082 -1.30760 D29 -1.25323 0.00024 0.00000 -0.19706 -0.19779 -1.45102 D30 2.93483 0.00002 0.00000 -0.21110 -0.21162 2.72322 D31 0.94475 0.00008 0.00000 -0.20577 -0.20613 0.73862 D32 0.88261 0.00025 0.00000 -0.19837 -0.19803 0.68459 D33 -1.21251 0.00003 0.00000 -0.21241 -0.21186 -1.42436 D34 3.08060 0.00009 0.00000 -0.20707 -0.20637 2.87423 D35 -0.83808 -0.00037 0.00000 -0.21820 -0.21736 -1.05545 D36 -3.04070 -0.00010 0.00000 -0.17581 -0.17551 3.06698 D37 1.25786 -0.00024 0.00000 -0.19441 -0.19419 1.06367 D38 1.29593 -0.00017 0.00000 -0.17446 -0.17371 1.12222 D39 -0.90669 0.00010 0.00000 -0.13206 -0.13185 -1.03855 D40 -2.89132 -0.00003 0.00000 -0.15067 -0.15054 -3.04186 D41 -2.97841 -0.00005 0.00000 -0.17391 -0.17405 3.13072 D42 1.10216 0.00022 0.00000 -0.13151 -0.13220 0.96996 D43 -0.88247 0.00008 0.00000 -0.15012 -0.15088 -1.03335 Item Value Threshold Converged? Maximum Force 0.001567 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.349832 0.001800 NO RMS Displacement 0.111674 0.001200 NO Predicted change in Energy=-5.644123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753739 0.887287 1.225684 2 1 0 -1.194806 1.181639 2.112026 3 6 0 -3.160909 0.917565 1.283319 4 1 0 -3.624149 1.266387 2.205011 5 6 0 -3.262847 2.440560 -1.194128 6 1 0 -3.655626 1.949610 -2.079518 7 1 0 -3.931877 3.097792 -0.652851 8 6 0 -1.871498 2.565587 -1.079366 9 1 0 -1.423617 3.269737 -0.387049 10 1 0 -1.246683 2.287845 -1.923206 11 6 0 -1.085192 0.766503 0.019911 12 1 0 -0.004849 0.892922 0.002363 13 1 0 -1.484978 0.167672 -0.789931 14 6 0 -3.949536 0.758150 0.158370 15 1 0 -3.630215 0.146987 -0.678170 16 1 0 -5.026575 0.884759 0.245614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088417 0.000000 3 C 1.408676 2.149896 0.000000 4 H 2.145048 2.432599 1.088937 0.000000 5 C 3.247392 4.097844 2.909922 3.614328 0.000000 6 H 3.958544 4.920819 3.552258 4.338775 1.085920 7 H 3.627604 4.336790 3.016046 3.408242 1.082837 8 C 2.853737 3.543756 3.156080 3.942948 1.401661 9 H 2.895852 3.264642 3.367644 3.946458 2.172942 10 H 3.483415 4.184433 3.977905 4.872155 2.149371 11 C 1.383992 2.135720 2.434671 3.386864 3.003088 12 H 2.134282 2.439269 3.406196 4.253289 3.800173 13 H 2.157032 3.087667 2.769378 3.840951 2.913797 14 C 2.444865 3.403624 1.383061 2.133757 2.265237 15 H 2.773782 3.845376 2.159046 3.092866 2.379422 16 H 3.416431 4.272481 2.135092 2.439605 2.757555 6 7 8 9 10 6 H 0.000000 7 H 1.852030 0.000000 8 C 2.136082 2.170327 0.000000 9 H 3.096620 2.528158 1.084309 0.000000 10 H 2.437590 3.078975 1.086094 1.831719 0.000000 11 C 3.523418 3.740472 2.250198 2.558579 2.473108 12 H 4.333473 4.551077 2.729894 2.795316 2.682494 13 H 3.090316 3.819909 2.446051 3.128720 2.415829 14 C 2.552274 2.476352 3.019448 3.603585 3.738762 15 H 2.283390 2.966292 3.017229 3.834761 3.437239 16 H 2.901663 2.627378 3.812515 4.366886 4.578211 11 12 13 14 15 11 C 0.000000 12 H 1.087855 0.000000 13 H 1.083638 1.828797 0.000000 14 C 2.867701 3.950071 2.705917 0.000000 15 H 2.710767 3.763352 2.148246 1.084106 0.000000 16 H 3.949611 5.027621 3.758920 1.087959 1.829620 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 -1.348661 0.670566 -0.256997 2 1 0 -1.945940 1.190701 -1.003568 3 6 0 -1.281014 -0.735188 -0.317364 4 1 0 -1.805327 -1.234499 -1.130732 5 6 0 1.622615 -0.635748 -0.153965 6 1 0 2.095662 -0.998267 0.753795 7 1 0 1.599792 -1.306403 -1.003811 8 6 0 1.503257 0.750971 -0.319550 9 1 0 1.305928 1.188019 -1.292061 10 1 0 1.993053 1.410037 0.391318 11 6 0 -0.476049 1.399948 0.531663 12 1 0 -0.464651 2.483865 0.439881 13 1 0 -0.125822 1.021780 1.484869 14 6 0 -0.395514 -1.465575 0.454181 15 1 0 -0.080325 -1.125383 1.434084 16 1 0 -0.320182 -2.539689 0.298427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3350437 3.4943834 2.2769920 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2873858453 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999435 0.000945 -0.002075 -0.033521 Ang= 3.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542356523 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0104 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 -0.006106828 0.000017559 -0.000049919 2 1 0.000072814 0.001568890 -0.000360754 3 6 0.003725454 -0.004215769 0.001481114 4 1 -0.000596866 -0.000697214 -0.000013950 5 6 0.014959679 -0.000878908 0.003936691 6 1 -0.002992603 0.003451655 -0.000518333 7 1 0.000056266 0.001009271 -0.001598728 8 6 -0.009705542 -0.005196170 -0.002537521 9 1 -0.001646023 0.001300178 -0.000524701 10 1 0.000302554 0.000646707 -0.000050080 11 6 0.003109627 0.003562953 0.000779679 12 1 0.000181834 -0.001385703 -0.001108751 13 1 -0.000576055 0.000426997 -0.000318532 14 6 -0.001080844 0.002102617 0.000166606 15 1 0.000025899 -0.001802574 0.002266132 16 1 0.000270634 0.000089512 -0.001548953 ------------------------------------------------------------------- Cartesian Forces: Max 0.014959679 RMS 0.003276928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011183800 RMS 0.001521749 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05271 0.00084 0.00530 0.00874 0.01255 Eigenvalues --- 0.01631 0.01805 0.02480 0.02861 0.03171 Eigenvalues --- 0.03354 0.03775 0.03936 0.04323 0.05018 Eigenvalues --- 0.05217 0.05752 0.05986 0.06514 0.06747 Eigenvalues --- 0.07171 0.08655 0.09114 0.11193 0.11539 Eigenvalues --- 0.11878 0.18094 0.20349 0.36041 0.36353 Eigenvalues --- 0.36654 0.36786 0.38815 0.38874 0.38909 Eigenvalues --- 0.39126 0.39176 0.39348 0.39859 0.43645 Eigenvalues --- 0.45847 0.70324 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D21 D7 1 -0.63608 -0.58277 0.16808 0.15806 -0.15567 D12 D17 D10 A28 A23 1 0.15058 -0.14267 -0.13888 0.11536 0.10790 RFO step: Lambda0=2.941266319D-08 Lambda=-2.48088740D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04081466 RMS(Int)= 0.00111295 Iteration 2 RMS(Cart)= 0.00126097 RMS(Int)= 0.00025795 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00025795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05681 0.00017 0.00000 0.00071 0.00071 2.05752 R2 2.66201 -0.00352 0.00000 -0.00290 -0.00273 2.65928 R3 2.61537 0.00175 0.00000 0.00026 0.00040 2.61577 R4 2.05779 0.00002 0.00000 0.00019 0.00019 2.05798 R5 2.61361 -0.00020 0.00000 -0.00109 -0.00104 2.61256 R6 2.05209 -0.00006 0.00000 0.00145 0.00145 2.05354 R7 2.04627 -0.00022 0.00000 0.00175 0.00175 2.04802 R8 2.64876 -0.01118 0.00000 -0.03589 -0.03606 2.61269 R9 4.28068 0.00239 0.00000 0.05988 0.05972 4.34040 R10 2.04905 -0.00017 0.00000 0.00057 0.00057 2.04962 R11 2.05242 0.00005 0.00000 0.00063 0.00063 2.05305 R12 4.25226 -0.00104 0.00000 -0.01576 -0.01572 4.23654 R13 2.05575 0.00003 0.00000 -0.00095 -0.00095 2.05480 R14 2.04778 0.00022 0.00000 0.00043 0.00043 2.04820 R15 2.04866 -0.00073 0.00000 -0.00008 -0.00008 2.04859 R16 2.05594 -0.00038 0.00000 -0.00116 -0.00116 2.05478 A1 2.06445 -0.00032 0.00000 -0.00215 -0.00210 2.06236 A2 2.07718 -0.00066 0.00000 -0.00484 -0.00481 2.07236 A3 2.11772 0.00085 0.00000 0.00549 0.00537 2.12309 A4 2.05609 0.00058 0.00000 0.00178 0.00177 2.05785 A5 2.13393 -0.00055 0.00000 -0.00340 -0.00367 2.13027 A6 2.07465 -0.00028 0.00000 -0.00216 -0.00209 2.07256 A7 2.04709 -0.00133 0.00000 -0.03065 -0.03090 2.01619 A8 2.05570 0.00081 0.00000 0.03268 0.03260 2.08830 A9 1.61219 0.00000 0.00000 -0.00074 -0.00074 1.61145 A10 2.11558 -0.00018 0.00000 -0.01816 -0.01848 2.09711 A11 1.53583 0.00049 0.00000 0.02583 0.02652 1.56235 A12 1.89471 0.00107 0.00000 0.01093 0.00980 1.90451 A13 2.11791 -0.00161 0.00000 -0.03475 -0.03475 2.08316 A14 2.07674 0.00070 0.00000 0.01965 0.01928 2.09601 A15 1.89183 0.00114 0.00000 0.00604 0.00492 1.89675 A16 2.00922 0.00038 0.00000 0.00225 0.00212 2.01134 A17 1.63379 0.00039 0.00000 -0.00594 -0.00575 1.62804 A18 1.54487 -0.00016 0.00000 0.03460 0.03456 1.57942 A19 1.75895 0.00000 0.00000 0.02315 0.02240 1.78135 A20 2.07560 0.00097 0.00000 0.02325 0.02293 2.09853 A21 2.11895 -0.00063 0.00000 -0.02090 -0.02067 2.09828 A22 1.81959 0.00048 0.00000 0.01035 0.00986 1.82945 A23 1.51859 -0.00063 0.00000 -0.03075 -0.03051 1.48808 A24 2.00264 -0.00035 0.00000 -0.00651 -0.00645 1.99619 A25 1.79998 -0.00030 0.00000 -0.00667 -0.00700 1.79297 A26 2.12311 -0.00055 0.00000 -0.00747 -0.00757 2.11555 A27 2.07812 0.00043 0.00000 0.01261 0.01268 2.09080 A28 1.43911 0.00082 0.00000 0.02629 0.02632 1.46543 A29 1.83542 0.00017 0.00000 -0.01091 -0.01059 1.82484 A30 2.00322 -0.00021 0.00000 -0.00951 -0.00947 1.99375 D1 0.03412 0.00007 0.00000 -0.02791 -0.02781 0.00631 D2 2.96767 -0.00136 0.00000 -0.04911 -0.04909 2.91857 D3 -2.87230 0.00077 0.00000 -0.01996 -0.01975 -2.89205 D4 0.06125 -0.00066 0.00000 -0.04116 -0.04103 0.02022 D5 -1.89091 -0.00013 0.00000 0.02603 0.02581 -1.86511 D6 0.08223 0.00088 0.00000 0.06476 0.06498 0.14721 D7 2.76744 0.00076 0.00000 0.05299 0.05312 2.82056 D8 1.01383 -0.00079 0.00000 0.01839 0.01807 1.03190 D9 2.98698 0.00022 0.00000 0.05712 0.05724 3.04422 D10 -0.61101 0.00010 0.00000 0.04535 0.04538 -0.56562 D11 -1.01774 0.00189 0.00000 0.03158 0.03184 -0.98591 D12 0.53843 0.00257 0.00000 0.05726 0.05726 0.59570 D13 -3.04074 0.00167 0.00000 0.04354 0.04370 -2.99704 D14 1.91368 0.00054 0.00000 0.01061 0.01082 1.92450 D15 -2.81332 0.00122 0.00000 0.03628 0.03624 -2.77708 D16 -0.10931 0.00032 0.00000 0.02256 0.02268 -0.08663 D17 2.83830 -0.00199 0.00000 -0.07611 -0.07600 2.76231 D18 0.13437 -0.00070 0.00000 -0.04337 -0.04335 0.09102 D19 -1.59004 -0.00150 0.00000 -0.09753 -0.09764 -1.68768 D20 0.08592 0.00030 0.00000 -0.02339 -0.02354 0.06238 D21 -2.61801 0.00159 0.00000 0.00935 0.00911 -2.60890 D22 1.94077 0.00079 0.00000 -0.04481 -0.04519 1.89558 D23 -1.64589 -0.00094 0.00000 -0.05499 -0.05478 -1.70067 D24 1.93336 0.00034 0.00000 -0.02225 -0.02213 1.91124 D25 0.20896 -0.00045 0.00000 -0.07641 -0.07642 0.13254 D26 2.78595 0.00127 0.00000 0.09622 0.09610 2.88205 D27 0.67700 0.00167 0.00000 0.09874 0.09868 0.77568 D28 -1.30760 0.00169 0.00000 0.10206 0.10208 -1.20552 D29 -1.45102 -0.00004 0.00000 0.06630 0.06610 -1.38492 D30 2.72322 0.00036 0.00000 0.06881 0.06868 2.79190 D31 0.73862 0.00038 0.00000 0.07213 0.07208 0.81071 D32 0.68459 0.00013 0.00000 0.05846 0.05844 0.74303 D33 -1.42436 0.00053 0.00000 0.06097 0.06102 -1.36334 D34 2.87423 0.00055 0.00000 0.06429 0.06442 2.93865 D35 -1.05545 0.00141 0.00000 0.06821 0.06854 -0.98691 D36 3.06698 0.00015 0.00000 0.02833 0.02842 3.09540 D37 1.06367 0.00065 0.00000 0.04230 0.04241 1.10608 D38 1.12222 0.00017 0.00000 0.02925 0.02938 1.15160 D39 -1.03855 -0.00109 0.00000 -0.01063 -0.01073 -1.04928 D40 -3.04186 -0.00060 0.00000 0.00334 0.00326 -3.03860 D41 3.13072 0.00054 0.00000 0.03349 0.03356 -3.11891 D42 0.96996 -0.00072 0.00000 -0.00639 -0.00656 0.96340 D43 -1.03335 -0.00022 0.00000 0.00758 0.00743 -1.02592 Item Value Threshold Converged? Maximum Force 0.011184 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.140379 0.001800 NO RMS Displacement 0.040870 0.001200 NO Predicted change in Energy=-1.407624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765185 0.901472 1.237122 2 1 0 -1.220878 1.235728 2.118863 3 6 0 -3.171271 0.884583 1.291327 4 1 0 -3.649808 1.213113 2.212775 5 6 0 -3.239445 2.454923 -1.181650 6 1 0 -3.708117 2.022916 -2.061766 7 1 0 -3.857591 3.138646 -0.611598 8 6 0 -1.861373 2.544176 -1.114781 9 1 0 -1.407165 3.264669 -0.443237 10 1 0 -1.255074 2.262842 -1.971271 11 6 0 -1.083221 0.785961 0.038122 12 1 0 -0.001422 0.892347 0.011030 13 1 0 -1.494346 0.189528 -0.768106 14 6 0 -3.947438 0.728723 0.157924 15 1 0 -3.619154 0.106018 -0.666494 16 1 0 -5.025607 0.855358 0.219818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088791 0.000000 3 C 1.407231 2.147592 0.000000 4 H 2.144953 2.430850 1.089035 0.000000 5 C 3.230652 4.056407 2.930228 3.637666 0.000000 6 H 3.989397 4.927848 3.581514 4.350964 1.086686 7 H 3.577831 4.246030 3.028689 3.424607 1.083763 8 C 2.870397 3.546650 3.203036 4.005354 1.382577 9 H 2.921727 3.273479 3.433015 4.036425 2.134992 10 H 3.522404 4.217267 4.026904 4.933855 2.144323 11 C 1.384203 2.133243 2.437253 3.391009 2.987068 12 H 2.148079 2.459256 3.418649 4.273323 3.787997 13 H 2.145031 3.082841 2.745258 3.818298 2.889361 14 C 2.440643 3.396537 1.382509 2.132049 2.296841 15 H 2.773752 3.845281 2.154026 3.084930 2.434527 16 H 3.415755 4.269311 2.141857 2.447997 2.777247 6 7 8 9 10 6 H 0.000000 7 H 1.835806 0.000000 8 C 2.139850 2.142773 0.000000 9 H 3.075055 2.459434 1.084613 0.000000 10 H 2.466409 3.064122 1.086427 1.833488 0.000000 11 C 3.581852 3.695185 2.241879 2.545709 2.499674 12 H 4.394799 4.505948 2.730459 2.794706 2.716509 13 H 3.152088 3.782423 2.408166 3.093483 2.409044 14 C 2.580549 2.531395 3.044226 3.639423 3.759763 15 H 2.372594 3.042482 3.038976 3.862618 3.455895 16 H 2.881770 2.696093 3.826962 4.397447 4.582445 11 12 13 14 15 11 C 0.000000 12 H 1.087355 0.000000 13 H 1.083863 1.824782 0.000000 14 C 2.867292 3.952137 2.676924 0.000000 15 H 2.718412 3.763687 2.128875 1.084065 0.000000 16 H 3.947181 5.028657 3.726813 1.087344 1.823505 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 -1.287245 0.767821 -0.271020 2 1 0 -1.813009 1.327869 -1.042632 3 6 0 -1.358376 -0.637198 -0.305088 4 1 0 -1.932360 -1.099196 -1.107021 5 6 0 1.567342 -0.742266 -0.181115 6 1 0 2.036812 -1.226953 0.670685 7 1 0 1.482999 -1.348703 -1.075353 8 6 0 1.580165 0.636995 -0.275955 9 1 0 1.446542 1.104572 -1.245440 10 1 0 2.129379 1.227968 0.451670 11 6 0 -0.361322 1.429183 0.517197 12 1 0 -0.265201 2.510686 0.458427 13 1 0 -0.045766 1.002788 1.462380 14 6 0 -0.526970 -1.432772 0.461175 15 1 0 -0.202565 -1.120251 1.447221 16 1 0 -0.518404 -2.509367 0.308901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3585455 3.4567510 2.2608639 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1512292661 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 -0.003000 0.001125 0.040129 Ang= -4.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543507160 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0102 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 -0.000200294 -0.000216313 -0.000215356 2 1 -0.000047475 -0.000247254 0.000232945 3 6 0.001068476 0.000129649 -0.000134831 4 1 -0.000138964 0.000365376 -0.000144432 5 6 -0.003540177 -0.000180182 -0.000149218 6 1 -0.000648170 0.000627227 0.000143487 7 1 -0.000407147 -0.000538959 0.000291953 8 6 0.003127832 0.000374821 0.000613967 9 1 0.000790445 0.000265668 -0.000722713 10 1 0.000191958 -0.000876809 0.000573737 11 6 -0.000039896 -0.000189174 -0.000229312 12 1 -0.000040406 0.000622567 0.000213529 13 1 0.000627584 -0.000540347 -0.000044309 14 6 -0.001563613 0.000262763 -0.000549442 15 1 0.000921900 0.000388686 0.000115871 16 1 -0.000102052 -0.000247720 0.000004126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540177 RMS 0.000833321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004202886 RMS 0.000535746 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 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05274 -0.00068 0.00559 0.00881 0.01490 Eigenvalues --- 0.01642 0.01781 0.02616 0.02925 0.03207 Eigenvalues --- 0.03398 0.03787 0.03979 0.04384 0.05038 Eigenvalues --- 0.05248 0.05771 0.05985 0.06527 0.06754 Eigenvalues --- 0.07179 0.08698 0.09114 0.11315 0.11535 Eigenvalues --- 0.11838 0.18138 0.20387 0.36042 0.36376 Eigenvalues --- 0.36668 0.36802 0.38817 0.38879 0.38937 Eigenvalues --- 0.39136 0.39184 0.39355 0.40336 0.43709 Eigenvalues --- 0.45905 0.70444 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D21 D7 1 -0.63484 -0.58078 0.16820 0.15498 -0.15457 D12 D17 D10 A28 A23 1 0.15101 -0.14843 -0.13721 0.11693 0.10734 RFO step: Lambda0=7.582744276D-06 Lambda=-1.70626507D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10541960 RMS(Int)= 0.00750882 Iteration 2 RMS(Cart)= 0.00804451 RMS(Int)= 0.00178448 Iteration 3 RMS(Cart)= 0.00004283 RMS(Int)= 0.00178407 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00178407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05752 0.00009 0.00000 0.00110 0.00110 2.05862 R2 2.65928 0.00018 0.00000 0.00380 0.00514 2.66442 R3 2.61577 0.00007 0.00000 -0.00453 -0.00340 2.61237 R4 2.05798 0.00005 0.00000 0.00058 0.00058 2.05856 R5 2.61256 0.00055 0.00000 -0.00026 0.00005 2.61262 R6 2.05354 -0.00009 0.00000 -0.00175 -0.00175 2.05179 R7 2.04802 0.00005 0.00000 0.00095 0.00095 2.04896 R8 2.61269 0.00420 0.00000 0.02774 0.02636 2.63905 R9 4.34040 -0.00062 0.00000 -0.01103 -0.01134 4.32906 R10 2.04962 0.00006 0.00000 -0.00090 -0.00090 2.04872 R11 2.05305 -0.00012 0.00000 -0.00055 -0.00055 2.05250 R12 4.23654 -0.00013 0.00000 0.05372 0.05316 4.28970 R13 2.05480 0.00002 0.00000 0.00018 0.00018 2.05498 R14 2.04820 0.00010 0.00000 0.00077 0.00077 2.04897 R15 2.04859 -0.00003 0.00000 -0.00078 -0.00078 2.04781 R16 2.05478 0.00007 0.00000 -0.00063 -0.00063 2.05415 A1 2.06236 -0.00031 0.00000 -0.01402 -0.01387 2.04849 A2 2.07236 0.00009 0.00000 -0.00253 -0.00210 2.07027 A3 2.12309 0.00025 0.00000 0.01598 0.01517 2.13826 A4 2.05785 -0.00012 0.00000 -0.00290 -0.00224 2.05561 A5 2.13027 0.00071 0.00000 0.00910 0.00739 2.13766 A6 2.07256 -0.00058 0.00000 -0.00775 -0.00692 2.06564 A7 2.01619 -0.00043 0.00000 -0.01606 -0.01612 2.00007 A8 2.08830 0.00039 0.00000 0.01683 0.01745 2.10575 A9 1.61145 0.00008 0.00000 -0.04520 -0.04196 1.56949 A10 2.09711 0.00020 0.00000 0.00685 0.00681 2.10392 A11 1.56235 0.00007 0.00000 0.02900 0.03291 1.59525 A12 1.90451 -0.00059 0.00000 -0.00494 -0.01333 1.89118 A13 2.08316 0.00012 0.00000 0.02632 0.02729 2.11045 A14 2.09601 0.00032 0.00000 -0.00009 0.00038 2.09640 A15 1.89675 0.00028 0.00000 0.02997 0.02121 1.91796 A16 2.01134 -0.00032 0.00000 -0.01210 -0.01334 1.99800 A17 1.62804 -0.00011 0.00000 -0.05400 -0.05074 1.57730 A18 1.57942 -0.00055 0.00000 -0.01295 -0.00900 1.57042 A19 1.78135 -0.00045 0.00000 0.01162 0.00787 1.78922 A20 2.09853 0.00017 0.00000 -0.01027 -0.00966 2.08887 A21 2.09828 -0.00005 0.00000 0.01474 0.01476 2.11304 A22 1.82945 -0.00011 0.00000 -0.01845 -0.01607 1.81338 A23 1.48808 0.00055 0.00000 -0.00476 -0.00449 1.48359 A24 1.99619 -0.00011 0.00000 0.00163 0.00138 1.99758 A25 1.79297 -0.00019 0.00000 -0.02468 -0.02788 1.76510 A26 2.11555 -0.00046 0.00000 -0.01853 -0.01943 2.09612 A27 2.09080 0.00026 0.00000 0.00943 0.01054 2.10134 A28 1.46543 -0.00001 0.00000 -0.00317 -0.00322 1.46221 A29 1.82484 0.00002 0.00000 0.00575 0.00771 1.83255 A30 1.99375 0.00025 0.00000 0.01862 0.01851 2.01226 D1 0.00631 -0.00006 0.00000 -0.02298 -0.02308 -0.01677 D2 2.91857 -0.00004 0.00000 -0.03184 -0.03279 2.88579 D3 -2.89205 -0.00017 0.00000 -0.01977 -0.01891 -2.91096 D4 0.02022 -0.00015 0.00000 -0.02862 -0.02862 -0.00840 D5 -1.86511 0.00003 0.00000 -0.02168 -0.02279 -1.88789 D6 0.14721 -0.00035 0.00000 -0.04162 -0.04214 0.10508 D7 2.82056 -0.00034 0.00000 -0.02628 -0.02564 2.79492 D8 1.03190 0.00009 0.00000 -0.02643 -0.02855 1.00335 D9 3.04422 -0.00029 0.00000 -0.04638 -0.04790 2.99632 D10 -0.56562 -0.00028 0.00000 -0.03104 -0.03140 -0.59702 D11 -0.98591 -0.00027 0.00000 -0.03167 -0.03000 -1.01591 D12 0.59570 -0.00051 0.00000 -0.05478 -0.05441 0.54129 D13 -2.99704 -0.00029 0.00000 -0.02559 -0.02445 -3.02148 D14 1.92450 -0.00020 0.00000 -0.03996 -0.03916 1.88535 D15 -2.77708 -0.00043 0.00000 -0.06307 -0.06356 -2.84064 D16 -0.08663 -0.00021 0.00000 -0.03389 -0.03360 -0.12023 D17 2.76231 -0.00011 0.00000 -0.12340 -0.12129 2.64101 D18 0.09102 -0.00033 0.00000 -0.15395 -0.15392 -0.06290 D19 -1.68768 0.00001 0.00000 -0.15764 -0.15699 -1.84467 D20 0.06238 -0.00042 0.00000 -0.13894 -0.13898 -0.07660 D21 -2.60890 -0.00064 0.00000 -0.16949 -0.17161 -2.78052 D22 1.89558 -0.00030 0.00000 -0.17319 -0.17468 1.72090 D23 -1.70067 -0.00021 0.00000 -0.17504 -0.17442 -1.87509 D24 1.91124 -0.00043 0.00000 -0.20559 -0.20705 1.70418 D25 0.13254 -0.00009 0.00000 -0.20928 -0.21012 -0.07758 D26 2.88205 0.00005 0.00000 0.18118 0.18100 3.06305 D27 0.77568 0.00053 0.00000 0.20109 0.20140 0.97708 D28 -1.20552 0.00027 0.00000 0.18262 0.18304 -1.02248 D29 -1.38492 -0.00037 0.00000 0.16584 0.16495 -1.21997 D30 2.79190 0.00010 0.00000 0.18575 0.18535 2.97725 D31 0.81071 -0.00016 0.00000 0.16728 0.16699 0.97769 D32 0.74303 -0.00025 0.00000 0.18390 0.18270 0.92573 D33 -1.36334 0.00022 0.00000 0.20381 0.20310 -1.16024 D34 2.93865 -0.00004 0.00000 0.18534 0.18474 3.12339 D35 -0.98691 0.00026 0.00000 0.19864 0.19878 -0.78813 D36 3.09540 0.00033 0.00000 0.21308 0.21321 -2.97457 D37 1.10608 0.00031 0.00000 0.21309 0.21320 1.31928 D38 1.15160 0.00043 0.00000 0.21228 0.21200 1.36360 D39 -1.04928 0.00050 0.00000 0.22672 0.22643 -0.82285 D40 -3.03860 0.00047 0.00000 0.22673 0.22642 -2.81218 D41 -3.11891 0.00007 0.00000 0.19730 0.19733 -2.92158 D42 0.96340 0.00014 0.00000 0.21174 0.21177 1.17516 D43 -1.02592 0.00012 0.00000 0.21175 0.21176 -0.81417 Item Value Threshold Converged? Maximum Force 0.004203 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.333107 0.001800 NO RMS Displacement 0.107735 0.001200 NO Predicted change in Energy=-1.687708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785975 0.914914 1.248957 2 1 0 -1.289479 1.282339 2.146302 3 6 0 -3.194861 0.861968 1.263251 4 1 0 -3.705464 1.175102 2.173141 5 6 0 -3.261975 2.514248 -1.113270 6 1 0 -3.860605 2.170799 -1.951460 7 1 0 -3.773902 3.194457 -0.441797 8 6 0 -1.867179 2.499710 -1.181226 9 1 0 -1.274613 3.212938 -0.619510 10 1 0 -1.368364 2.088705 -2.054124 11 6 0 -1.049935 0.801610 0.084288 12 1 0 0.021984 0.983595 0.104816 13 1 0 -1.381389 0.163516 -0.727263 14 6 0 -3.943517 0.702536 0.111946 15 1 0 -3.544417 0.137020 -0.721850 16 1 0 -5.027405 0.777546 0.145877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089374 0.000000 3 C 1.409952 2.141721 0.000000 4 H 2.146217 2.418513 1.089343 0.000000 5 C 3.211941 4.004142 2.895235 3.576380 0.000000 6 H 4.015471 4.918506 3.534207 4.245917 1.085761 7 H 3.465087 4.065318 2.946691 3.304600 1.084265 8 C 2.902407 3.590010 3.228066 4.047920 1.396527 9 H 3.005591 3.373002 3.572002 4.226193 2.163695 10 H 3.530231 4.277853 3.980697 4.915941 2.156863 11 C 1.382407 2.130817 2.448327 3.399211 3.043091 12 H 2.140675 2.444758 3.421235 4.267142 3.822436 13 H 2.152611 3.085058 2.781844 3.851879 3.035053 14 C 2.448037 3.393920 1.382537 2.128030 2.290841 15 H 2.753420 3.823977 2.142047 3.079695 2.425736 16 H 3.426736 4.269497 2.147992 2.452627 2.778188 6 7 8 9 10 6 H 0.000000 7 H 1.826054 0.000000 8 C 2.162219 2.159867 0.000000 9 H 3.089903 2.505668 1.084137 0.000000 10 H 2.495705 3.099823 1.086136 1.825050 0.000000 11 C 3.730793 3.663671 2.270013 2.521966 2.516112 12 H 4.551068 4.426675 2.742525 2.678764 2.795596 13 H 3.416776 3.871978 2.428967 3.053193 2.338180 14 C 2.533834 2.558334 3.035343 3.736334 3.639331 15 H 2.397535 3.078801 2.933677 3.824102 3.212356 16 H 2.775139 2.785334 3.835894 4.538766 4.466287 11 12 13 14 15 11 C 0.000000 12 H 1.087450 0.000000 13 H 1.084270 1.826018 0.000000 14 C 2.895410 3.975454 2.749420 0.000000 15 H 2.704438 3.757563 2.163197 1.083653 0.000000 16 H 3.978020 5.053757 3.799057 1.087010 1.833706 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 -1.305697 0.720669 -0.299232 2 1 0 -1.832522 1.220356 -1.111331 3 6 0 -1.332037 -0.688905 -0.279942 4 1 0 -1.889073 -1.197074 -1.066163 5 6 0 1.562921 -0.723647 -0.259875 6 1 0 2.056393 -1.325243 0.497385 7 1 0 1.412328 -1.226750 -1.208474 8 6 0 1.594348 0.670936 -0.193248 9 1 0 1.540021 1.273006 -1.093201 10 1 0 2.064864 1.165687 0.651457 11 6 0 -0.427836 1.458071 0.473197 12 1 0 -0.351747 2.532638 0.324657 13 1 0 -0.129026 1.118943 1.458766 14 6 0 -0.474971 -1.436770 0.505897 15 1 0 -0.124366 -1.044241 1.453157 16 1 0 -0.447234 -2.519445 0.412963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2964770 3.4607647 2.2450281 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5580823554 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.33D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.003358 0.001940 -0.012536 Ang= 1.50 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543415510 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0104 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 -0.001973688 0.000335502 0.000560473 2 1 0.000295973 -0.000204133 -0.000217547 3 6 -0.000338228 -0.000114591 0.000191722 4 1 0.000369280 -0.000244743 0.000206376 5 6 0.009902412 -0.000026447 -0.000059935 6 1 0.001071524 -0.001324940 -0.000391585 7 1 0.001357844 0.001187066 -0.000226584 8 6 -0.009356251 0.000077744 -0.000652859 9 1 -0.001533771 0.000030025 0.001336378 10 1 -0.001297477 0.001210550 -0.001524464 11 6 -0.000254557 -0.000248182 0.000923458 12 1 0.000037294 -0.000441869 -0.000204812 13 1 -0.000711674 0.000222839 0.000174879 14 6 0.003686059 0.000201069 0.000502326 15 1 -0.001398843 -0.000619983 -0.000383650 16 1 0.000144101 -0.000039906 -0.000234174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009902412 RMS 0.002165827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012008258 RMS 0.001438295 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 9 10 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05201 0.00123 0.00837 0.00931 0.01352 Eigenvalues --- 0.01648 0.01694 0.02596 0.02950 0.03228 Eigenvalues --- 0.03430 0.03808 0.03952 0.04383 0.05088 Eigenvalues --- 0.05346 0.05762 0.05978 0.06506 0.06753 Eigenvalues --- 0.07175 0.08702 0.09083 0.11320 0.11482 Eigenvalues --- 0.11877 0.18171 0.20384 0.36042 0.36389 Eigenvalues --- 0.36678 0.36825 0.38823 0.38878 0.38951 Eigenvalues --- 0.39135 0.39191 0.39358 0.40875 0.43694 Eigenvalues --- 0.45976 0.70641 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D7 D21 1 -0.61859 -0.59730 0.16347 -0.15926 0.15490 D17 D12 D10 A28 A23 1 -0.14983 0.14838 -0.14503 0.11637 0.10891 RFO step: Lambda0=4.035092809D-05 Lambda=-9.81368194D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02387160 RMS(Int)= 0.00041349 Iteration 2 RMS(Cart)= 0.00043683 RMS(Int)= 0.00009621 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 -0.00011 0.00000 -0.00029 -0.00029 2.05833 R2 2.66442 -0.00277 0.00000 -0.00291 -0.00284 2.66159 R3 2.61237 -0.00043 0.00000 -0.00078 -0.00070 2.61167 R4 2.05856 -0.00007 0.00000 -0.00050 -0.00050 2.05806 R5 2.61262 -0.00104 0.00000 -0.00041 -0.00042 2.61220 R6 2.05179 0.00013 0.00000 0.00075 0.00075 2.05254 R7 2.04896 -0.00004 0.00000 0.00008 0.00008 2.04905 R8 2.63905 -0.01201 0.00000 -0.02619 -0.02626 2.61279 R9 4.32906 0.00053 0.00000 -0.05581 -0.05577 4.27329 R10 2.04872 -0.00013 0.00000 -0.00028 -0.00028 2.04844 R11 2.05250 0.00017 0.00000 0.00027 0.00027 2.05277 R12 4.28970 0.00135 0.00000 0.04072 0.04064 4.33034 R13 2.05498 -0.00004 0.00000 -0.00038 -0.00038 2.05460 R14 2.04897 -0.00005 0.00000 -0.00057 -0.00057 2.04840 R15 2.04781 0.00011 0.00000 0.00067 0.00067 2.04848 R16 2.05415 -0.00016 0.00000 0.00087 0.00087 2.05502 A1 2.04849 0.00089 0.00000 0.00812 0.00813 2.05662 A2 2.07027 0.00012 0.00000 0.00028 0.00029 2.07056 A3 2.13826 -0.00106 0.00000 -0.00562 -0.00571 2.13255 A4 2.05561 0.00012 0.00000 0.00277 0.00287 2.05848 A5 2.13766 -0.00130 0.00000 -0.00918 -0.00933 2.12833 A6 2.06564 0.00112 0.00000 0.00688 0.00694 2.07258 A7 2.00007 0.00102 0.00000 0.00578 0.00570 2.00577 A8 2.10575 -0.00089 0.00000 -0.00025 -0.00026 2.10549 A9 1.56949 -0.00032 0.00000 0.00084 0.00080 1.57028 A10 2.10392 -0.00041 0.00000 -0.01465 -0.01486 2.08905 A11 1.59525 0.00016 0.00000 0.00735 0.00756 1.60281 A12 1.89118 0.00097 0.00000 0.01518 0.01517 1.90635 A13 2.11045 -0.00034 0.00000 -0.01945 -0.01960 2.09086 A14 2.09640 -0.00106 0.00000 -0.00082 -0.00069 2.09571 A15 1.91796 -0.00034 0.00000 -0.01501 -0.01534 1.90262 A16 1.99800 0.00105 0.00000 0.01466 0.01452 2.01252 A17 1.57730 0.00028 0.00000 -0.00052 -0.00080 1.57650 A18 1.57042 0.00120 0.00000 0.03405 0.03420 1.60463 A19 1.78922 0.00089 0.00000 -0.00731 -0.00740 1.78182 A20 2.08887 -0.00030 0.00000 0.00773 0.00776 2.09664 A21 2.11304 0.00001 0.00000 -0.00614 -0.00626 2.10678 A22 1.81338 0.00000 0.00000 0.01592 0.01592 1.82930 A23 1.48359 -0.00069 0.00000 -0.01238 -0.01242 1.47118 A24 1.99758 0.00019 0.00000 -0.00070 -0.00063 1.99695 A25 1.76510 0.00075 0.00000 0.01609 0.01607 1.78117 A26 2.09612 0.00113 0.00000 0.00651 0.00615 2.10226 A27 2.10134 -0.00077 0.00000 -0.00242 -0.00238 2.09896 A28 1.46221 -0.00018 0.00000 0.01420 0.01415 1.47636 A29 1.83255 -0.00006 0.00000 -0.00393 -0.00403 1.82852 A30 2.01226 -0.00052 0.00000 -0.01487 -0.01491 1.99734 D1 -0.01677 0.00015 0.00000 0.00589 0.00586 -0.01092 D2 2.88579 0.00001 0.00000 0.00919 0.00919 2.89498 D3 -2.91096 0.00033 0.00000 -0.00717 -0.00728 -2.91824 D4 -0.00840 0.00019 0.00000 -0.00387 -0.00394 -0.01234 D5 -1.88789 -0.00027 0.00000 -0.01262 -0.01262 -1.90051 D6 0.10508 0.00022 0.00000 0.00592 0.00592 0.11099 D7 2.79492 0.00001 0.00000 0.00805 0.00803 2.80294 D8 1.00335 -0.00035 0.00000 0.00163 0.00167 1.00502 D9 2.99632 0.00014 0.00000 0.02018 0.02020 3.01652 D10 -0.59702 -0.00007 0.00000 0.02231 0.02231 -0.57471 D11 -1.01591 0.00044 0.00000 -0.00310 -0.00329 -1.01920 D12 0.54129 0.00089 0.00000 0.02404 0.02400 0.56529 D13 -3.02148 0.00034 0.00000 -0.00886 -0.00894 -3.03042 D14 1.88535 0.00017 0.00000 -0.00034 -0.00048 1.88487 D15 -2.84064 0.00061 0.00000 0.02680 0.02681 -2.81383 D16 -0.12023 0.00007 0.00000 -0.00609 -0.00613 -0.12636 D17 2.64101 0.00011 0.00000 0.03628 0.03624 2.67725 D18 -0.06290 0.00081 0.00000 0.04755 0.04755 -0.01536 D19 -1.84467 0.00006 0.00000 0.01522 0.01524 -1.82943 D20 -0.07660 0.00063 0.00000 0.05997 0.05985 -0.01675 D21 -2.78052 0.00132 0.00000 0.07124 0.07115 -2.70936 D22 1.72090 0.00057 0.00000 0.03892 0.03885 1.75975 D23 -1.87509 -0.00004 0.00000 0.04738 0.04734 -1.82775 D24 1.70418 0.00066 0.00000 0.05865 0.05865 1.76283 D25 -0.07758 -0.00009 0.00000 0.02632 0.02634 -0.05124 D26 3.06305 0.00016 0.00000 -0.01072 -0.01074 3.05231 D27 0.97708 -0.00095 0.00000 -0.01947 -0.01953 0.95755 D28 -1.02248 -0.00037 0.00000 -0.00754 -0.00754 -1.03002 D29 -1.21997 0.00118 0.00000 -0.00485 -0.00492 -1.22489 D30 2.97725 0.00007 0.00000 -0.01360 -0.01372 2.96353 D31 0.97769 0.00065 0.00000 -0.00167 -0.00173 0.97596 D32 0.92573 0.00104 0.00000 -0.01397 -0.01405 0.91167 D33 -1.16024 -0.00007 0.00000 -0.02271 -0.02285 -1.18309 D34 3.12339 0.00051 0.00000 -0.01078 -0.01086 3.11253 D35 -0.78813 -0.00043 0.00000 -0.02929 -0.02928 -0.81741 D36 -2.97457 -0.00050 0.00000 -0.04172 -0.04173 -3.01631 D37 1.31928 -0.00054 0.00000 -0.03835 -0.03829 1.28099 D38 1.36360 -0.00076 0.00000 -0.05442 -0.05447 1.30913 D39 -0.82285 -0.00083 0.00000 -0.06686 -0.06692 -0.88976 D40 -2.81218 -0.00087 0.00000 -0.06349 -0.06348 -2.87566 D41 -2.92158 0.00029 0.00000 -0.03953 -0.03947 -2.96105 D42 1.17516 0.00022 0.00000 -0.05196 -0.05192 1.12325 D43 -0.81417 0.00018 0.00000 -0.04860 -0.04848 -0.86265 Item Value Threshold Converged? Maximum Force 0.012008 0.000450 NO RMS Force 0.001438 0.000300 NO Maximum Displacement 0.108944 0.001800 NO RMS Displacement 0.023935 0.001200 NO Predicted change in Energy=-4.975473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.782170 0.915142 1.255072 2 1 0 -1.275205 1.270272 2.151324 3 6 0 -3.189959 0.874077 1.268398 4 1 0 -3.701117 1.189281 2.176943 5 6 0 -3.257619 2.494381 -1.119058 6 1 0 -3.845771 2.134781 -1.958407 7 1 0 -3.773195 3.187133 -0.463311 8 6 0 -1.876486 2.509410 -1.181560 9 1 0 -1.318099 3.223402 -0.587042 10 1 0 -1.367777 2.146355 -2.070046 11 6 0 -1.053005 0.788529 0.087890 12 1 0 0.023484 0.940787 0.097690 13 1 0 -1.409772 0.163446 -0.722650 14 6 0 -3.928106 0.718617 0.110050 15 1 0 -3.539663 0.131543 -0.714286 16 1 0 -5.012634 0.793847 0.137070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089219 0.000000 3 C 1.408451 2.145417 0.000000 4 H 2.146475 2.427399 1.089078 0.000000 5 C 3.210520 4.015446 2.886158 3.572618 0.000000 6 H 4.009042 4.923929 3.525866 4.244528 1.086159 7 H 3.475481 4.092753 2.947746 3.311729 1.084310 8 C 2.913377 3.606261 3.225185 4.043707 1.382628 9 H 2.989450 3.363808 3.530700 4.178042 2.139217 10 H 3.569877 4.312314 4.010517 4.939371 2.144062 11 C 1.382037 2.130542 2.442845 3.396652 3.037594 12 H 2.144896 2.452054 3.420705 4.272903 3.828807 13 H 2.148281 3.082677 2.763754 3.835393 3.000822 14 C 2.440233 3.392492 1.382316 2.131923 2.261326 15 H 2.753394 3.825728 2.145853 3.082870 2.413792 16 H 3.420605 4.272303 2.146738 2.457138 2.747680 6 7 8 9 10 6 H 0.000000 7 H 1.829760 0.000000 8 C 2.149866 2.138386 0.000000 9 H 3.074876 2.458479 1.083989 0.000000 10 H 2.480535 3.074224 1.086279 1.833521 0.000000 11 C 3.714737 3.668318 2.291519 2.540554 2.568942 12 H 4.541397 4.446972 2.776138 2.734782 2.843955 13 H 3.368583 3.846518 2.435563 3.064331 2.397742 14 C 2.508150 2.538959 3.014024 3.684022 3.653291 15 H 2.377920 3.074761 2.939176 3.809348 3.258012 16 H 2.747853 2.761246 3.810166 4.480699 4.470528 11 12 13 14 15 11 C 0.000000 12 H 1.087247 0.000000 13 H 1.083967 1.825222 0.000000 14 C 2.876036 3.957849 2.709909 0.000000 15 H 2.694176 3.743019 2.130146 1.084008 0.000000 16 H 3.959938 5.038415 3.757278 1.087470 1.825677 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 -1.336157 0.675315 -0.298409 2 1 0 -1.890261 1.163860 -1.098841 3 6 0 -1.305304 -0.732727 -0.284227 4 1 0 -1.845122 -1.262917 -1.067543 5 6 0 1.579824 -0.666901 -0.244072 6 1 0 2.088544 -1.238580 0.526726 7 1 0 1.463244 -1.180488 -1.191893 8 6 0 1.575572 0.715275 -0.208959 9 1 0 1.471492 1.277200 -1.130067 10 1 0 2.071698 1.240753 0.602048 11 6 0 -0.486760 1.438160 0.480448 12 1 0 -0.457558 2.518221 0.359115 13 1 0 -0.164276 1.087772 1.454213 14 6 0 -0.411626 -1.436822 0.500876 15 1 0 -0.090642 -1.041098 1.457666 16 1 0 -0.340421 -2.518526 0.414634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3386311 3.4558152 2.2551493 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9868025071 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.001027 -0.000995 -0.017598 Ang= 2.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543811693 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0102 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 0.000061743 0.000101182 0.000032952 2 1 -0.000017905 -0.000069393 -0.000007602 3 6 0.000276412 -0.000209484 0.000280256 4 1 0.000021103 0.000076774 -0.000057737 5 6 -0.002484490 0.000925278 0.000088923 6 1 0.000651389 -0.000142409 -0.000440868 7 1 -0.000302720 -0.000042763 -0.000019273 8 6 0.001370194 0.001124135 -0.000468926 9 1 0.000402730 -0.000191359 -0.000066301 10 1 0.000324070 -0.000595713 0.000321087 11 6 -0.000035987 -0.000631500 0.000125891 12 1 -0.000042096 0.000276532 0.000069835 13 1 -0.000233961 0.000247241 -0.000225052 14 6 0.000212059 -0.001031834 0.000135654 15 1 -0.000345882 -0.000244247 0.000060235 16 1 0.000143340 0.000407560 0.000170928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484490 RMS 0.000546160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016475 RMS 0.000307447 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 8 9 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05159 0.00122 0.00882 0.01026 0.01460 Eigenvalues --- 0.01692 0.01792 0.02595 0.02946 0.03271 Eigenvalues --- 0.03438 0.03787 0.04056 0.04353 0.05058 Eigenvalues --- 0.05350 0.05821 0.05983 0.06523 0.06792 Eigenvalues --- 0.07233 0.08696 0.09159 0.11398 0.11502 Eigenvalues --- 0.11906 0.18312 0.20400 0.36042 0.36392 Eigenvalues --- 0.36680 0.36826 0.38826 0.38881 0.38955 Eigenvalues --- 0.39138 0.39199 0.39359 0.41241 0.43726 Eigenvalues --- 0.46053 0.70664 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D15 D17 1 -0.60969 -0.60314 -0.16351 0.16317 -0.16174 D10 D12 D21 A28 A23 1 -0.15311 0.15043 0.14518 0.11730 0.11159 RFO step: Lambda0=7.947829835D-06 Lambda=-1.82781651D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03090429 RMS(Int)= 0.00051815 Iteration 2 RMS(Cart)= 0.00062467 RMS(Int)= 0.00015227 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05833 -0.00004 0.00000 -0.00026 -0.00026 2.05807 R2 2.66159 -0.00018 0.00000 -0.00272 -0.00265 2.65893 R3 2.61167 -0.00005 0.00000 0.00307 0.00308 2.61475 R4 2.05806 -0.00003 0.00000 -0.00001 -0.00001 2.05805 R5 2.61220 0.00019 0.00000 0.00152 0.00158 2.61378 R6 2.05254 0.00003 0.00000 0.00030 0.00030 2.05284 R7 2.04905 0.00010 0.00000 -0.00039 -0.00039 2.04866 R8 2.61279 0.00202 0.00000 0.00866 0.00859 2.62138 R9 4.27329 0.00097 0.00000 0.01478 0.01473 4.28802 R10 2.04844 0.00005 0.00000 0.00038 0.00038 2.04882 R11 2.05277 0.00009 0.00000 -0.00001 -0.00001 2.05276 R12 4.33034 0.00012 0.00000 -0.04068 -0.04067 4.28967 R13 2.05460 0.00000 0.00000 0.00027 0.00027 2.05486 R14 2.04840 0.00010 0.00000 0.00009 0.00009 2.04849 R15 2.04848 -0.00004 0.00000 -0.00028 -0.00028 2.04820 R16 2.05502 -0.00011 0.00000 -0.00028 -0.00028 2.05474 A1 2.05662 0.00005 0.00000 0.00034 0.00033 2.05695 A2 2.07056 0.00002 0.00000 0.00003 0.00004 2.07060 A3 2.13255 -0.00006 0.00000 -0.00177 -0.00182 2.13073 A4 2.05848 0.00004 0.00000 -0.00023 -0.00027 2.05821 A5 2.12833 -0.00010 0.00000 0.00190 0.00191 2.13023 A6 2.07258 0.00007 0.00000 -0.00236 -0.00236 2.07022 A7 2.00577 0.00014 0.00000 0.00728 0.00725 2.01302 A8 2.10549 -0.00036 0.00000 -0.01489 -0.01491 2.09058 A9 1.57028 0.00043 0.00000 0.01565 0.01601 1.58629 A10 2.08905 0.00023 0.00000 0.00474 0.00483 2.09389 A11 1.60281 0.00017 0.00000 -0.00674 -0.00647 1.59635 A12 1.90635 -0.00057 0.00000 -0.00072 -0.00141 1.90493 A13 2.09086 0.00028 0.00000 0.00538 0.00535 2.09621 A14 2.09571 0.00013 0.00000 -0.00061 -0.00061 2.09510 A15 1.90262 -0.00013 0.00000 0.00309 0.00238 1.90500 A16 2.01252 -0.00020 0.00000 -0.00478 -0.00470 2.00781 A17 1.57650 -0.00007 0.00000 0.01715 0.01737 1.59387 A18 1.60463 -0.00033 0.00000 -0.02106 -0.02082 1.58381 A19 1.78182 0.00044 0.00000 0.00317 0.00288 1.78469 A20 2.09664 -0.00013 0.00000 -0.00374 -0.00370 2.09294 A21 2.10678 0.00008 0.00000 0.00111 0.00109 2.10787 A22 1.82930 -0.00034 0.00000 -0.00458 -0.00437 1.82493 A23 1.47118 -0.00029 0.00000 0.00805 0.00805 1.47923 A24 1.99695 0.00013 0.00000 0.00015 0.00015 1.99710 A25 1.78117 0.00031 0.00000 0.00670 0.00638 1.78755 A26 2.10226 -0.00005 0.00000 0.00375 0.00379 2.10606 A27 2.09896 0.00000 0.00000 -0.00445 -0.00444 2.09452 A28 1.47636 0.00022 0.00000 -0.00232 -0.00237 1.47400 A29 1.82852 -0.00041 0.00000 -0.00362 -0.00334 1.82517 A30 1.99734 0.00000 0.00000 0.00057 0.00056 1.99791 D1 -0.01092 0.00014 0.00000 0.01271 0.01274 0.00183 D2 2.89498 0.00019 0.00000 0.00900 0.00891 2.90389 D3 -2.91824 0.00011 0.00000 0.01961 0.01976 -2.89847 D4 -0.01234 0.00015 0.00000 0.01590 0.01593 0.00359 D5 -1.90051 0.00011 0.00000 0.00942 0.00932 -1.89119 D6 0.11099 -0.00006 0.00000 0.00408 0.00405 0.11504 D7 2.80294 0.00018 0.00000 -0.00225 -0.00218 2.80076 D8 1.00502 0.00014 0.00000 0.00250 0.00228 1.00730 D9 3.01652 -0.00003 0.00000 -0.00283 -0.00299 3.01353 D10 -0.57471 0.00021 0.00000 -0.00916 -0.00922 -0.58394 D11 -1.01920 -0.00026 0.00000 0.00949 0.00978 -1.00942 D12 0.56529 0.00017 0.00000 0.01154 0.01163 0.57691 D13 -3.03042 0.00003 0.00000 0.01135 0.01154 -3.01888 D14 1.88487 -0.00022 0.00000 0.00603 0.00619 1.89106 D15 -2.81383 0.00021 0.00000 0.00808 0.00804 -2.80579 D16 -0.12636 0.00007 0.00000 0.00789 0.00796 -0.11840 D17 2.67725 0.00014 0.00000 0.02316 0.02333 2.70059 D18 -0.01536 -0.00034 0.00000 0.02438 0.02441 0.00905 D19 -1.82943 0.00010 0.00000 0.04908 0.04924 -1.78019 D20 -0.01675 0.00007 0.00000 0.02861 0.02859 0.01184 D21 -2.70936 -0.00040 0.00000 0.02984 0.02967 -2.67969 D22 1.75975 0.00003 0.00000 0.05454 0.05450 1.81425 D23 -1.82775 0.00012 0.00000 0.03519 0.03526 -1.79248 D24 1.76283 -0.00035 0.00000 0.03642 0.03634 1.79917 D25 -0.05124 0.00009 0.00000 0.06112 0.06117 0.00992 D26 3.05231 -0.00035 0.00000 -0.06822 -0.06815 2.98416 D27 0.95755 -0.00034 0.00000 -0.07170 -0.07167 0.88588 D28 -1.03002 -0.00039 0.00000 -0.07168 -0.07163 -1.10166 D29 -1.22489 -0.00019 0.00000 -0.06049 -0.06047 -1.28536 D30 2.96353 -0.00018 0.00000 -0.06397 -0.06398 2.89955 D31 0.97596 -0.00023 0.00000 -0.06395 -0.06395 0.91201 D32 0.91167 -0.00002 0.00000 -0.05842 -0.05835 0.85333 D33 -1.18309 -0.00001 0.00000 -0.06191 -0.06186 -1.24495 D34 3.11253 -0.00006 0.00000 -0.06188 -0.06183 3.05070 D35 -0.81741 -0.00014 0.00000 -0.05235 -0.05240 -0.86981 D36 -3.01631 -0.00004 0.00000 -0.04757 -0.04761 -3.06392 D37 1.28099 -0.00010 0.00000 -0.04966 -0.04968 1.23130 D38 1.30913 0.00011 0.00000 -0.03884 -0.03878 1.27035 D39 -0.88976 0.00020 0.00000 -0.03405 -0.03399 -0.92375 D40 -2.87566 0.00014 0.00000 -0.03614 -0.03606 -2.91171 D41 -2.96105 -0.00011 0.00000 -0.04341 -0.04348 -3.00452 D42 1.12325 -0.00001 0.00000 -0.03862 -0.03869 1.08456 D43 -0.86265 -0.00007 0.00000 -0.04071 -0.04076 -0.90340 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.099637 0.001800 NO RMS Displacement 0.030886 0.001200 NO Predicted change in Energy=-9.409257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.776527 0.905835 1.248708 2 1 0 -1.257624 1.250537 2.142027 3 6 0 -3.182975 0.875166 1.276023 4 1 0 -3.682605 1.199082 2.187906 5 6 0 -3.258055 2.481778 -1.137512 6 1 0 -3.798943 2.094912 -1.996498 7 1 0 -3.810666 3.177241 -0.516037 8 6 0 -1.871547 2.520292 -1.156570 9 1 0 -1.338973 3.237688 -0.542423 10 1 0 -1.329845 2.172318 -2.031476 11 6 0 -1.061679 0.790161 0.069664 12 1 0 0.015686 0.937435 0.071978 13 1 0 -1.427979 0.172967 -0.742731 14 6 0 -3.936362 0.723302 0.126043 15 1 0 -3.570307 0.124029 -0.699567 16 1 0 -5.018696 0.818261 0.168542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089081 0.000000 3 C 1.407048 2.144258 0.000000 4 H 2.145045 2.425960 1.089074 0.000000 5 C 3.220647 4.033987 2.900343 3.589423 0.000000 6 H 4.004426 4.929366 3.546348 4.280804 1.086316 7 H 3.522972 4.158787 2.984128 3.352733 1.084103 8 C 2.898424 3.587467 3.216176 4.026294 1.387174 9 H 2.972733 3.340906 3.505509 4.135603 2.146719 10 H 3.544447 4.274695 4.007024 4.928067 2.147773 11 C 1.383666 2.131907 2.441808 3.394616 3.023724 12 H 2.144230 2.450399 3.418339 4.268837 3.816444 13 H 2.150444 3.084154 2.765585 3.837301 2.972480 14 C 2.441020 3.393788 1.383151 2.131205 2.269121 15 H 2.761275 3.833037 2.148764 3.083156 2.418322 16 H 3.418492 4.269328 2.144673 2.451121 2.751894 6 7 8 9 10 6 H 0.000000 7 H 1.833940 0.000000 8 C 2.145060 2.145238 0.000000 9 H 3.077616 2.472573 1.084189 0.000000 10 H 2.470559 3.075857 1.086272 1.830949 0.000000 11 C 3.669334 3.687563 2.269997 2.538095 2.529240 12 H 4.491074 4.472523 2.752529 2.739298 2.785661 13 H 3.299587 3.841126 2.424449 3.072549 2.380735 14 C 2.530885 2.539662 3.022868 3.676331 3.680824 15 H 2.370377 3.068152 2.972661 3.833851 3.314987 16 H 2.793749 2.737292 3.815413 4.460880 4.503461 11 12 13 14 15 11 C 0.000000 12 H 1.087388 0.000000 13 H 1.084015 1.825468 0.000000 14 C 2.876013 3.958214 2.711018 0.000000 15 H 2.707150 3.757161 2.143321 1.083862 0.000000 16 H 3.958351 5.036718 3.760328 1.087322 1.825760 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 -1.325950 0.699955 -0.286869 2 1 0 -1.876901 1.208470 -1.076782 3 6 0 -1.320692 -0.707080 -0.289927 4 1 0 -1.866023 -1.217458 -1.082524 5 6 0 1.578833 -0.689564 -0.223307 6 1 0 2.078218 -1.221866 0.581274 7 1 0 1.485884 -1.237175 -1.154307 8 6 0 1.571946 0.697568 -0.231588 9 1 0 1.462688 1.235258 -1.166692 10 1 0 2.071857 1.248592 0.559897 11 6 0 -0.449433 1.436459 0.490184 12 1 0 -0.401597 2.516964 0.377789 13 1 0 -0.125744 1.071736 1.458323 14 6 0 -0.441527 -1.439541 0.487039 15 1 0 -0.120284 -1.071575 1.454593 16 1 0 -0.387166 -2.519733 0.375235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390905 3.4613862 2.2553670 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9849133463 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.001102 -0.000406 0.007648 Ang= -0.89 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543888537 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0103 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 -0.000295027 0.000252047 -0.000092950 2 1 0.000062827 -0.000017429 -0.000007621 3 6 0.000270761 -0.000007590 0.000060352 4 1 0.000057991 -0.000158737 0.000102328 5 6 0.000952183 -0.000138136 -0.000045622 6 1 -0.000228492 0.000327148 0.000046251 7 1 -0.000209707 -0.000157154 0.000035005 8 6 -0.000113272 -0.000233120 0.000283568 9 1 -0.000192064 0.000224480 -0.000047574 10 1 -0.000132561 -0.000171009 -0.000019260 11 6 -0.000097112 0.000161647 0.000019469 12 1 -0.000014685 0.000007302 -0.000060519 13 1 -0.000174370 -0.000076708 0.000079135 14 6 0.000085854 0.000190167 -0.000383184 15 1 0.000011054 -0.000313151 0.000092306 16 1 0.000016619 0.000110241 -0.000061685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952183 RMS 0.000210094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583251 RMS 0.000113732 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 8 9 12 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05074 0.00165 0.00861 0.01084 0.01490 Eigenvalues --- 0.01573 0.01833 0.02588 0.02940 0.03286 Eigenvalues --- 0.03436 0.03685 0.04070 0.04335 0.05042 Eigenvalues --- 0.05376 0.05839 0.05991 0.06482 0.06764 Eigenvalues --- 0.07247 0.08690 0.09178 0.11401 0.11498 Eigenvalues --- 0.11887 0.18359 0.20417 0.36042 0.36397 Eigenvalues --- 0.36690 0.36841 0.38825 0.38882 0.38961 Eigenvalues --- 0.39139 0.39203 0.39363 0.42279 0.43730 Eigenvalues --- 0.46444 0.70810 Eigenvectors required to have negative eigenvalues: R9 R12 D15 D17 D7 1 0.60042 0.59552 -0.17130 0.17056 0.16753 D21 D12 D10 A28 A23 1 -0.15882 -0.15565 0.15147 -0.12378 -0.11416 RFO step: Lambda0=2.004149901D-06 Lambda=-1.75281053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460754 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 0.00002 0.00000 0.00005 0.00005 2.05812 R2 2.65893 -0.00037 0.00000 0.00034 0.00034 2.65928 R3 2.61475 -0.00019 0.00000 -0.00111 -0.00112 2.61363 R4 2.05805 0.00001 0.00000 0.00005 0.00005 2.05810 R5 2.61378 0.00015 0.00000 0.00002 0.00002 2.61380 R6 2.05284 -0.00004 0.00000 -0.00008 -0.00008 2.05275 R7 2.04866 0.00003 0.00000 0.00016 0.00016 2.04881 R8 2.62138 -0.00058 0.00000 -0.00181 -0.00181 2.61957 R9 4.28802 -0.00011 0.00000 0.00378 0.00378 4.29180 R10 2.04882 0.00003 0.00000 -0.00001 -0.00001 2.04881 R11 2.05276 0.00000 0.00000 -0.00001 -0.00001 2.05275 R12 4.28967 -0.00022 0.00000 0.00602 0.00602 4.29570 R13 2.05486 -0.00001 0.00000 -0.00013 -0.00013 2.05474 R14 2.04849 0.00004 0.00000 -0.00009 -0.00009 2.04840 R15 2.04820 0.00011 0.00000 0.00033 0.00033 2.04854 R16 2.05474 -0.00001 0.00000 0.00005 0.00005 2.05479 A1 2.05695 0.00009 0.00000 0.00051 0.00051 2.05747 A2 2.07060 -0.00002 0.00000 0.00019 0.00019 2.07079 A3 2.13073 -0.00006 0.00000 -0.00024 -0.00025 2.13049 A4 2.05821 -0.00006 0.00000 -0.00042 -0.00042 2.05779 A5 2.13023 -0.00008 0.00000 -0.00015 -0.00015 2.13009 A6 2.07022 0.00014 0.00000 0.00081 0.00081 2.07103 A7 2.01302 -0.00018 0.00000 -0.00383 -0.00384 2.00918 A8 2.09058 0.00006 0.00000 0.00367 0.00367 2.09426 A9 1.58629 0.00001 0.00000 -0.00135 -0.00135 1.58495 A10 2.09389 0.00014 0.00000 0.00171 0.00171 2.09560 A11 1.59635 -0.00006 0.00000 -0.00407 -0.00406 1.59228 A12 1.90493 -0.00001 0.00000 0.00094 0.00093 1.90586 A13 2.09621 -0.00003 0.00000 -0.00100 -0.00100 2.09521 A14 2.09510 -0.00014 0.00000 -0.00141 -0.00140 2.09370 A15 1.90500 0.00001 0.00000 -0.00150 -0.00152 1.90348 A16 2.00781 0.00013 0.00000 0.00253 0.00253 2.01035 A17 1.59387 0.00007 0.00000 0.00032 0.00032 1.59420 A18 1.58381 0.00004 0.00000 0.00147 0.00147 1.58528 A19 1.78469 0.00004 0.00000 0.00003 0.00002 1.78471 A20 2.09294 0.00001 0.00000 0.00150 0.00150 2.09444 A21 2.10787 -0.00006 0.00000 -0.00152 -0.00152 2.10635 A22 1.82493 -0.00007 0.00000 -0.00008 -0.00007 1.82485 A23 1.47923 0.00005 0.00000 -0.00248 -0.00248 1.47675 A24 1.99710 0.00005 0.00000 0.00095 0.00095 1.99804 A25 1.78755 -0.00003 0.00000 -0.00227 -0.00228 1.78528 A26 2.10606 -0.00004 0.00000 0.00074 0.00075 2.10681 A27 2.09452 0.00000 0.00000 -0.00035 -0.00035 2.09416 A28 1.47400 0.00019 0.00000 0.00457 0.00457 1.47857 A29 1.82517 -0.00007 0.00000 -0.00178 -0.00177 1.82340 A30 1.99791 0.00000 0.00000 -0.00041 -0.00040 1.99750 D1 0.00183 -0.00002 0.00000 -0.00215 -0.00215 -0.00033 D2 2.90389 0.00000 0.00000 -0.00084 -0.00084 2.90305 D3 -2.89847 -0.00005 0.00000 -0.00439 -0.00439 -2.90286 D4 0.00359 -0.00003 0.00000 -0.00308 -0.00307 0.00052 D5 -1.89119 0.00003 0.00000 0.00013 0.00013 -1.89106 D6 0.11504 -0.00003 0.00000 0.00081 0.00081 0.11586 D7 2.80076 -0.00004 0.00000 0.00340 0.00340 2.80417 D8 1.00730 0.00007 0.00000 0.00243 0.00242 1.00972 D9 3.01353 0.00002 0.00000 0.00311 0.00311 3.01664 D10 -0.58394 0.00001 0.00000 0.00570 0.00570 -0.57824 D11 -1.00942 -0.00001 0.00000 -0.00068 -0.00068 -1.01009 D12 0.57691 0.00019 0.00000 0.00355 0.00355 0.58046 D13 -3.01888 0.00009 0.00000 0.00342 0.00342 -3.01546 D14 1.89106 -0.00002 0.00000 0.00048 0.00048 1.89154 D15 -2.80579 0.00018 0.00000 0.00471 0.00471 -2.80108 D16 -0.11840 0.00009 0.00000 0.00458 0.00458 -0.11382 D17 2.70059 -0.00016 0.00000 -0.00799 -0.00798 2.69260 D18 0.00905 -0.00009 0.00000 -0.00895 -0.00895 0.00010 D19 -1.78019 -0.00007 0.00000 -0.00910 -0.00909 -1.78929 D20 0.01184 -0.00015 0.00000 -0.01089 -0.01089 0.00095 D21 -2.67969 -0.00008 0.00000 -0.01185 -0.01186 -2.69155 D22 1.81425 -0.00006 0.00000 -0.01201 -0.01201 1.80224 D23 -1.79248 -0.00013 0.00000 -0.00727 -0.00727 -1.79975 D24 1.79917 -0.00006 0.00000 -0.00823 -0.00823 1.79094 D25 0.00992 -0.00005 0.00000 -0.00838 -0.00838 0.00155 D26 2.98416 0.00014 0.00000 0.01178 0.01178 2.99594 D27 0.88588 0.00014 0.00000 0.01015 0.01015 0.89603 D28 -1.10166 0.00010 0.00000 0.00948 0.00948 -1.09217 D29 -1.28536 -0.00004 0.00000 0.00778 0.00778 -1.27757 D30 2.89955 -0.00004 0.00000 0.00615 0.00615 2.90570 D31 0.91201 -0.00008 0.00000 0.00548 0.00549 0.91750 D32 0.85333 0.00008 0.00000 0.00814 0.00814 0.86147 D33 -1.24495 0.00008 0.00000 0.00651 0.00651 -1.23844 D34 3.05070 0.00003 0.00000 0.00584 0.00584 3.05654 D35 -0.86981 -0.00009 0.00000 0.00584 0.00584 -0.86398 D36 -3.06392 -0.00009 0.00000 0.00417 0.00416 -3.05975 D37 1.23130 -0.00014 0.00000 0.00379 0.00379 1.23509 D38 1.27035 -0.00009 0.00000 0.00451 0.00451 1.27486 D39 -0.92375 -0.00009 0.00000 0.00284 0.00284 -0.92091 D40 -2.91171 -0.00014 0.00000 0.00246 0.00246 -2.90925 D41 -3.00452 0.00004 0.00000 0.00710 0.00710 -2.99742 D42 1.08456 0.00004 0.00000 0.00543 0.00543 1.08999 D43 -0.90340 -0.00001 0.00000 0.00505 0.00505 -0.89835 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.017014 0.001800 NO RMS Displacement 0.004608 0.001200 NO Predicted change in Energy=-7.780219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777318 0.908202 1.249702 2 1 0 -1.260015 1.254893 2.143212 3 6 0 -3.183915 0.874417 1.274952 4 1 0 -3.685177 1.196290 2.186696 5 6 0 -3.255961 2.484316 -1.135727 6 1 0 -3.804474 2.103463 -1.992505 7 1 0 -3.806288 3.175215 -0.507033 8 6 0 -1.870427 2.520296 -1.160198 9 1 0 -1.335186 3.238956 -0.549874 10 1 0 -1.334000 2.167591 -2.036454 11 6 0 -1.060982 0.790354 0.072470 12 1 0 0.016414 0.936905 0.074618 13 1 0 -1.428754 0.173499 -0.739455 14 6 0 -3.935104 0.720678 0.123772 15 1 0 -3.568440 0.119473 -0.700393 16 1 0 -5.017468 0.816457 0.164294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089109 0.000000 3 C 1.407229 2.144768 0.000000 4 H 2.144965 2.426259 1.089101 0.000000 5 C 3.218817 4.030722 2.899713 3.589113 0.000000 6 H 4.006234 4.929351 3.545691 4.278191 1.086271 7 H 3.513145 4.146679 2.975986 3.344696 1.084186 8 C 2.900885 3.589759 3.219336 4.030882 1.386217 9 H 2.977645 3.345874 3.512668 4.145330 2.145246 10 H 3.547028 4.278796 4.007480 4.930157 2.146056 11 C 1.383076 2.131521 2.441285 3.394279 3.024430 12 H 2.144556 2.451422 3.418598 4.269652 3.816785 13 H 2.148960 3.083448 2.762193 3.834045 2.972472 14 C 2.441090 3.394058 1.383162 2.131742 2.271121 15 H 2.762803 3.834592 2.149370 3.083577 2.424797 16 H 3.418346 4.269285 2.144490 2.451404 2.752220 6 7 8 9 10 6 H 0.000000 7 H 1.831743 0.000000 8 C 2.146398 2.145484 0.000000 9 H 3.076998 2.472296 1.084182 0.000000 10 H 2.471698 3.076791 1.086268 1.832415 0.000000 11 C 3.676293 3.682403 2.273185 2.541290 2.533551 12 H 4.498115 4.467818 2.755370 2.741578 2.791922 13 H 3.307407 3.836273 2.424779 3.072738 2.380669 14 C 2.531361 2.537570 3.024912 3.681725 3.677754 15 H 2.379387 3.071078 2.976343 3.839434 3.312486 16 H 2.789179 2.735210 3.815915 4.465169 4.498532 11 12 13 14 15 11 C 0.000000 12 H 1.087320 0.000000 13 H 1.083968 1.825928 0.000000 14 C 2.875424 3.957735 2.706725 0.000000 15 H 2.708273 3.757661 2.140725 1.084038 0.000000 16 H 3.957637 5.036121 3.756198 1.087348 1.825693 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 -1.323336 0.703161 -0.289181 2 1 0 -1.871382 1.212555 -1.080587 3 6 0 -1.322488 -0.704067 -0.289826 4 1 0 -1.870080 -1.213704 -1.081378 5 6 0 1.576508 -0.692456 -0.226356 6 1 0 2.075800 -1.234558 0.571652 7 1 0 1.473651 -1.236866 -1.158288 8 6 0 1.576892 0.693759 -0.228164 9 1 0 1.473432 1.235428 -1.161621 10 1 0 2.076728 1.237138 0.568631 11 6 0 -0.447641 1.437641 0.489663 12 1 0 -0.396723 2.518115 0.378990 13 1 0 -0.125602 1.069545 1.457022 14 6 0 -0.446037 -1.437783 0.489040 15 1 0 -0.126355 -1.071179 1.457825 16 1 0 -0.392859 -2.518004 0.376702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390169 3.4579892 2.2547077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9615693170 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000230 0.000233 0.001384 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543895727 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0103 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 -0.000077630 0.000083942 0.000036132 2 1 0.000013238 -0.000050199 0.000009342 3 6 0.000116025 -0.000042962 -0.000078308 4 1 0.000003424 0.000007925 -0.000013210 5 6 0.000036976 0.000065160 0.000030471 6 1 0.000038293 -0.000024654 -0.000038087 7 1 0.000057427 0.000045205 0.000010135 8 6 -0.000236599 -0.000061530 0.000027284 9 1 0.000020409 -0.000017757 0.000004573 10 1 0.000044568 -0.000024130 0.000029355 11 6 -0.000036003 0.000008547 -0.000011225 12 1 -0.000010324 0.000049768 -0.000033739 13 1 -0.000040234 -0.000049315 -0.000002773 14 6 -0.000045440 -0.000007293 0.000019544 15 1 0.000109543 0.000007430 0.000025817 16 1 0.000006326 0.000009863 -0.000015311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236599 RMS 0.000054757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190327 RMS 0.000039162 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 8 9 12 13 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05015 0.00018 0.00952 0.01051 0.01469 Eigenvalues --- 0.01639 0.01855 0.02613 0.02964 0.03282 Eigenvalues --- 0.03421 0.03668 0.04150 0.04312 0.05020 Eigenvalues --- 0.05409 0.05843 0.06006 0.06464 0.06749 Eigenvalues --- 0.07236 0.08678 0.09165 0.11399 0.11496 Eigenvalues --- 0.11902 0.18373 0.20417 0.36042 0.36400 Eigenvalues --- 0.36692 0.36846 0.38827 0.38884 0.38963 Eigenvalues --- 0.39139 0.39204 0.39363 0.42624 0.43733 Eigenvalues --- 0.46616 0.70869 Eigenvectors required to have negative eigenvalues: R9 R12 D17 D15 D7 1 -0.60125 -0.59054 -0.17737 0.17175 -0.16677 D21 D12 D10 A28 A23 1 0.15787 0.15785 -0.15422 0.12569 0.11559 RFO step: Lambda0=2.531823965D-08 Lambda=-1.30845884D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02761686 RMS(Int)= 0.00041800 Iteration 2 RMS(Cart)= 0.00053218 RMS(Int)= 0.00013217 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05812 0.00000 0.00000 -0.00001 -0.00001 2.05811 R2 2.65928 -0.00013 0.00000 0.00020 0.00032 2.65960 R3 2.61363 -0.00004 0.00000 -0.00057 -0.00053 2.61311 R4 2.05810 -0.00001 0.00000 -0.00020 -0.00020 2.05791 R5 2.61380 -0.00005 0.00000 -0.00145 -0.00136 2.61243 R6 2.05275 0.00002 0.00000 0.00006 0.00006 2.05281 R7 2.04881 0.00000 0.00000 0.00029 0.00029 2.04910 R8 2.61957 -0.00019 0.00000 -0.00217 -0.00229 2.61728 R9 4.29180 0.00000 0.00000 0.00515 0.00509 4.29688 R10 2.04881 0.00000 0.00000 -0.00014 -0.00014 2.04867 R11 2.05275 0.00001 0.00000 0.00026 0.00026 2.05301 R12 4.29570 -0.00007 0.00000 -0.00085 -0.00087 4.29483 R13 2.05474 0.00000 0.00000 -0.00022 -0.00022 2.05452 R14 2.04840 0.00004 0.00000 0.00053 0.00053 2.04893 R15 2.04854 0.00001 0.00000 -0.00034 -0.00034 2.04820 R16 2.05479 -0.00001 0.00000 -0.00031 -0.00031 2.05448 A1 2.05747 0.00004 0.00000 0.00089 0.00099 2.05845 A2 2.07079 0.00004 0.00000 0.00104 0.00114 2.07193 A3 2.13049 -0.00008 0.00000 -0.00087 -0.00108 2.12941 A4 2.05779 0.00000 0.00000 0.00125 0.00132 2.05911 A5 2.13009 0.00001 0.00000 -0.00258 -0.00274 2.12735 A6 2.07103 -0.00001 0.00000 0.00140 0.00149 2.07252 A7 2.00918 0.00004 0.00000 0.00937 0.00934 2.01853 A8 2.09426 -0.00004 0.00000 -0.00080 -0.00079 2.09346 A9 1.58495 0.00004 0.00000 -0.00539 -0.00515 1.57980 A10 2.09560 0.00000 0.00000 -0.00937 -0.00929 2.08631 A11 1.59228 0.00007 0.00000 0.02260 0.02283 1.61511 A12 1.90586 -0.00009 0.00000 -0.01264 -0.01328 1.89258 A13 2.09521 0.00003 0.00000 -0.00028 -0.00026 2.09495 A14 2.09370 0.00000 0.00000 0.00455 0.00461 2.09831 A15 1.90348 0.00006 0.00000 0.01078 0.01016 1.91364 A16 2.01035 -0.00002 0.00000 -0.00276 -0.00279 2.00756 A17 1.59420 -0.00004 0.00000 -0.01955 -0.01925 1.57494 A18 1.58528 -0.00005 0.00000 0.00389 0.00402 1.58930 A19 1.78471 0.00003 0.00000 0.00366 0.00345 1.78816 A20 2.09444 0.00000 0.00000 0.00213 0.00225 2.09669 A21 2.10635 -0.00001 0.00000 -0.00208 -0.00215 2.10419 A22 1.82485 -0.00004 0.00000 -0.00357 -0.00348 1.82138 A23 1.47675 0.00000 0.00000 -0.00251 -0.00245 1.47430 A24 1.99804 0.00001 0.00000 0.00065 0.00064 1.99868 A25 1.78528 0.00004 0.00000 -0.00529 -0.00556 1.77972 A26 2.10681 -0.00004 0.00000 -0.00551 -0.00558 2.10123 A27 2.09416 0.00001 0.00000 0.00512 0.00522 2.09938 A28 1.47857 -0.00001 0.00000 -0.00180 -0.00177 1.47680 A29 1.82340 -0.00004 0.00000 0.00228 0.00243 1.82584 A30 1.99750 0.00004 0.00000 0.00214 0.00213 1.99963 D1 -0.00033 0.00000 0.00000 -0.00683 -0.00681 -0.00714 D2 2.90305 -0.00001 0.00000 -0.00623 -0.00625 2.89679 D3 -2.90286 -0.00002 0.00000 -0.01209 -0.01204 -2.91490 D4 0.00052 -0.00002 0.00000 -0.01149 -0.01148 -0.01097 D5 -1.89106 -0.00001 0.00000 -0.00707 -0.00710 -1.89816 D6 0.11586 -0.00005 0.00000 -0.00779 -0.00779 0.10806 D7 2.80417 -0.00003 0.00000 -0.00582 -0.00577 2.79840 D8 1.00972 0.00001 0.00000 -0.00180 -0.00186 1.00786 D9 3.01664 -0.00003 0.00000 -0.00251 -0.00255 3.01409 D10 -0.57824 -0.00001 0.00000 -0.00054 -0.00052 -0.57876 D11 -1.01009 -0.00001 0.00000 -0.00811 -0.00802 -1.01811 D12 0.58046 -0.00001 0.00000 -0.01467 -0.01467 0.56580 D13 -3.01546 0.00000 0.00000 -0.00969 -0.00962 -3.02508 D14 1.89154 -0.00002 0.00000 -0.00753 -0.00748 1.88406 D15 -2.80108 -0.00002 0.00000 -0.01409 -0.01413 -2.81521 D16 -0.11382 -0.00001 0.00000 -0.00912 -0.00908 -0.12290 D17 2.69260 0.00001 0.00000 -0.02353 -0.02339 2.66921 D18 0.00010 -0.00001 0.00000 -0.02668 -0.02667 -0.02656 D19 -1.78929 0.00002 0.00000 -0.04093 -0.04086 -1.83014 D20 0.00095 0.00001 0.00000 -0.02389 -0.02389 -0.02294 D21 -2.69155 -0.00001 0.00000 -0.02704 -0.02716 -2.71871 D22 1.80224 0.00002 0.00000 -0.04129 -0.04135 1.76089 D23 -1.79975 -0.00002 0.00000 -0.03913 -0.03900 -1.83875 D24 1.79094 -0.00004 0.00000 -0.04227 -0.04227 1.74867 D25 0.00155 -0.00001 0.00000 -0.05652 -0.05646 -0.05491 D26 2.99594 -0.00003 0.00000 0.04799 0.04799 3.04393 D27 0.89603 0.00002 0.00000 0.05410 0.05413 0.95016 D28 -1.09217 -0.00002 0.00000 0.05230 0.05233 -1.03984 D29 -1.27757 0.00001 0.00000 0.05779 0.05778 -1.21980 D30 2.90570 0.00006 0.00000 0.06390 0.06392 2.96962 D31 0.91750 0.00002 0.00000 0.06209 0.06212 0.97962 D32 0.86147 0.00002 0.00000 0.05412 0.05398 0.91544 D33 -1.23844 0.00007 0.00000 0.06022 0.06012 -1.17832 D34 3.05654 0.00003 0.00000 0.05842 0.05832 3.11486 D35 -0.86398 -0.00003 0.00000 0.04766 0.04783 -0.81614 D36 -3.05975 -0.00003 0.00000 0.04513 0.04524 -3.01451 D37 1.23509 -0.00004 0.00000 0.04511 0.04520 1.28030 D38 1.27486 0.00000 0.00000 0.04173 0.04180 1.31667 D39 -0.92091 0.00000 0.00000 0.03920 0.03921 -0.88171 D40 -2.90925 -0.00001 0.00000 0.03917 0.03917 -2.87008 D41 -2.99742 -0.00002 0.00000 0.03857 0.03863 -2.95879 D42 1.08999 -0.00002 0.00000 0.03604 0.03603 1.12602 D43 -0.89835 -0.00003 0.00000 0.03601 0.03600 -0.86235 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.079016 0.001800 NO RMS Displacement 0.027642 0.001200 NO Predicted change in Energy=-6.942128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.783076 0.917565 1.254849 2 1 0 -1.274349 1.272290 2.150122 3 6 0 -3.189555 0.869322 1.270955 4 1 0 -3.701112 1.182456 2.179894 5 6 0 -3.260835 2.501579 -1.119849 6 1 0 -3.837569 2.144596 -1.968373 7 1 0 -3.770223 3.201914 -0.467282 8 6 0 -1.876973 2.503352 -1.176065 9 1 0 -1.310919 3.215686 -0.586613 10 1 0 -1.364932 2.125777 -2.056705 11 6 0 -1.058994 0.797170 0.082955 12 1 0 0.016439 0.956681 0.087068 13 1 0 -1.417505 0.168612 -0.724497 14 6 0 -3.928167 0.711396 0.113090 15 1 0 -3.536858 0.126841 -0.711484 16 1 0 -5.012469 0.785763 0.140014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089104 0.000000 3 C 1.407398 2.145537 0.000000 4 H 2.145865 2.428608 1.088996 0.000000 5 C 3.214353 4.018705 2.895736 3.580814 0.000000 6 H 4.014437 4.928795 3.541115 4.260569 1.086302 7 H 3.483208 4.099224 2.966417 3.330244 1.084337 8 C 2.903942 3.597525 3.221930 4.041622 1.385004 9 H 2.982495 3.356761 3.533448 4.183373 2.143936 10 H 3.549790 4.293488 3.997656 4.929134 2.147877 11 C 1.382796 2.131970 2.440459 3.395053 3.033125 12 H 2.145576 2.453963 3.418715 4.272128 3.818885 13 H 2.147647 3.082537 2.759164 3.831218 2.999484 14 C 2.438757 3.392175 1.382440 2.131931 2.273813 15 H 2.750902 3.823584 2.145219 3.082429 2.425352 16 H 3.418949 4.272094 2.146865 2.457261 2.756720 6 7 8 9 10 6 H 0.000000 7 H 1.837316 0.000000 8 C 2.144852 2.138868 0.000000 9 H 3.072532 2.462236 1.084109 0.000000 10 H 2.474286 3.077297 1.086405 1.830844 0.000000 11 C 3.707287 3.665558 2.272724 2.522104 2.537112 12 H 4.526517 4.437024 2.751855 2.705334 2.805483 13 H 3.362804 3.847384 2.421989 3.052054 2.368129 14 C 2.528786 2.562120 3.013373 3.689314 3.643989 15 H 2.396149 3.093569 2.935788 3.809378 3.243860 16 H 2.769858 2.783841 3.809660 4.487091 4.463826 11 12 13 14 15 11 C 0.000000 12 H 1.087206 0.000000 13 H 1.084248 1.826441 0.000000 14 C 2.870612 3.952310 2.701775 0.000000 15 H 2.687058 3.735269 2.119805 1.083859 0.000000 16 H 3.953903 5.032090 3.748603 1.087183 1.826652 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 -1.325897 0.692076 -0.299041 2 1 0 -1.873295 1.190638 -1.097750 3 6 0 -1.318224 -0.715216 -0.283536 4 1 0 -1.865457 -1.237759 -1.066733 5 6 0 1.577180 -0.686981 -0.249958 6 1 0 2.087350 -1.254611 0.523073 7 1 0 1.461655 -1.190668 -1.203237 8 6 0 1.576505 0.697280 -0.204631 9 1 0 1.482450 1.270081 -1.120243 10 1 0 2.063628 1.217849 0.615123 11 6 0 -0.460237 1.438319 0.479341 12 1 0 -0.409298 2.517489 0.357624 13 1 0 -0.146828 1.080151 1.453551 14 6 0 -0.435114 -1.432093 0.502178 15 1 0 -0.108330 -1.039299 1.458041 16 1 0 -0.377159 -2.514178 0.414433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3458855 3.4567343 2.2580434 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0483596838 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000554 0.000123 -0.002699 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543811373 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 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 0.000307953 -0.000243642 0.000037088 2 1 -0.000011182 0.000031767 -0.000004199 3 6 -0.000085211 0.000179922 0.000319228 4 1 -0.000009764 0.000008101 0.000032756 5 6 0.000760685 -0.000420999 -0.000259865 6 1 -0.000407636 -0.000052261 0.000485854 7 1 -0.000892517 -0.000453819 -0.000293251 8 6 0.001399755 0.000944535 0.000025307 9 1 -0.000073183 0.000111770 -0.000034111 10 1 -0.000324319 0.000146945 -0.000221197 11 6 -0.000299959 -0.000388150 0.000016007 12 1 0.000019646 -0.000042905 0.000074120 13 1 0.000162217 0.000072646 0.000074795 14 6 -0.000052556 0.000070525 -0.000215185 15 1 -0.000490570 -0.000105959 -0.000221743 16 1 -0.000003359 0.000141524 0.000184395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001399755 RMS 0.000363953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868866 RMS 0.000242467 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 8 9 12 13 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04985 0.00171 0.00997 0.01155 0.01510 Eigenvalues --- 0.01669 0.01902 0.02622 0.02954 0.03280 Eigenvalues --- 0.03497 0.03728 0.04234 0.04980 0.05227 Eigenvalues --- 0.05543 0.05987 0.06096 0.06491 0.06753 Eigenvalues --- 0.07175 0.08680 0.09118 0.11444 0.11619 Eigenvalues --- 0.11961 0.18383 0.20398 0.36042 0.36402 Eigenvalues --- 0.36693 0.36850 0.38833 0.38885 0.38963 Eigenvalues --- 0.39139 0.39205 0.39364 0.42753 0.43743 Eigenvalues --- 0.46689 0.70934 Eigenvectors required to have negative eigenvalues: R9 R12 D7 D17 D15 1 0.59969 0.59297 0.17466 0.17421 -0.17031 D10 D12 D21 A28 A23 1 0.15923 -0.15489 -0.15041 -0.12476 -0.11831 RFO step: Lambda0=3.724398800D-07 Lambda=-1.62183365D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02464531 RMS(Int)= 0.00033219 Iteration 2 RMS(Cart)= 0.00042220 RMS(Int)= 0.00010536 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00000 0.00000 -0.00001 -0.00001 2.05810 R2 2.65960 0.00031 0.00000 -0.00042 -0.00033 2.65927 R3 2.61311 0.00014 0.00000 0.00045 0.00048 2.61359 R4 2.05791 0.00003 0.00000 0.00017 0.00017 2.05808 R5 2.61243 0.00031 0.00000 0.00111 0.00117 2.61361 R6 2.05281 -0.00015 0.00000 -0.00005 -0.00005 2.05276 R7 2.04910 -0.00005 0.00000 -0.00026 -0.00026 2.04884 R8 2.61728 0.00087 0.00000 0.00198 0.00189 2.61917 R9 4.29688 -0.00018 0.00000 -0.00356 -0.00360 4.29328 R10 2.04867 0.00002 0.00000 0.00013 0.00013 2.04880 R11 2.05301 -0.00002 0.00000 -0.00021 -0.00021 2.05279 R12 4.29483 0.00059 0.00000 0.00017 0.00015 4.29498 R13 2.05452 0.00001 0.00000 0.00020 0.00020 2.05472 R14 2.04893 -0.00015 0.00000 -0.00043 -0.00043 2.04850 R15 2.04820 0.00005 0.00000 0.00031 0.00031 2.04851 R16 2.05448 0.00002 0.00000 0.00024 0.00024 2.05472 A1 2.05845 -0.00007 0.00000 -0.00073 -0.00065 2.05780 A2 2.07193 -0.00011 0.00000 -0.00099 -0.00091 2.07102 A3 2.12941 0.00017 0.00000 0.00091 0.00075 2.13015 A4 2.05911 0.00000 0.00000 -0.00123 -0.00118 2.05793 A5 2.12735 -0.00006 0.00000 0.00256 0.00244 2.12979 A6 2.07252 0.00007 0.00000 -0.00139 -0.00132 2.07120 A7 2.01853 -0.00047 0.00000 -0.00849 -0.00853 2.01000 A8 2.09346 0.00031 0.00000 0.00091 0.00092 2.09438 A9 1.57980 -0.00047 0.00000 0.00369 0.00388 1.58368 A10 2.08631 0.00027 0.00000 0.00854 0.00861 2.09492 A11 1.61511 -0.00065 0.00000 -0.02064 -0.02047 1.59464 A12 1.89258 0.00073 0.00000 0.01236 0.01184 1.90442 A13 2.09495 0.00005 0.00000 0.00037 0.00038 2.09533 A14 2.09831 -0.00016 0.00000 -0.00429 -0.00424 2.09407 A15 1.91364 -0.00078 0.00000 -0.00857 -0.00906 1.90458 A16 2.00756 0.00009 0.00000 0.00255 0.00253 2.01009 A17 1.57494 0.00042 0.00000 0.01709 0.01732 1.59227 A18 1.58930 0.00047 0.00000 -0.00400 -0.00389 1.58542 A19 1.78816 0.00014 0.00000 -0.00260 -0.00276 1.78539 A20 2.09669 -0.00009 0.00000 -0.00212 -0.00203 2.09466 A21 2.10419 0.00007 0.00000 0.00205 0.00199 2.10618 A22 1.82138 -0.00006 0.00000 0.00218 0.00225 1.82363 A23 1.47430 0.00003 0.00000 0.00267 0.00271 1.47701 A24 1.99868 -0.00002 0.00000 -0.00059 -0.00060 1.99807 A25 1.77972 -0.00016 0.00000 0.00509 0.00487 1.78459 A26 2.10123 0.00014 0.00000 0.00458 0.00454 2.10577 A27 2.09938 -0.00002 0.00000 -0.00444 -0.00436 2.09502 A28 1.47680 0.00006 0.00000 0.00105 0.00107 1.47787 A29 1.82584 0.00010 0.00000 -0.00228 -0.00216 1.82367 A30 1.99963 -0.00012 0.00000 -0.00152 -0.00153 1.99810 D1 -0.00714 0.00010 0.00000 0.00670 0.00671 -0.00043 D2 2.89679 0.00014 0.00000 0.00623 0.00621 2.90301 D3 -2.91490 0.00016 0.00000 0.01079 0.01082 -2.90408 D4 -0.01097 0.00020 0.00000 0.01032 0.01033 -0.00064 D5 -1.89816 0.00014 0.00000 0.00607 0.00604 -1.89212 D6 0.10806 0.00012 0.00000 0.00581 0.00580 0.11387 D7 2.79840 0.00001 0.00000 0.00398 0.00402 2.80242 D8 1.00786 0.00008 0.00000 0.00199 0.00193 1.00979 D9 3.01409 0.00006 0.00000 0.00173 0.00170 3.01578 D10 -0.57876 -0.00005 0.00000 -0.00010 -0.00009 -0.57885 D11 -1.01811 0.00005 0.00000 0.00715 0.00722 -1.01089 D12 0.56580 0.00006 0.00000 0.01239 0.01239 0.57819 D13 -3.02508 0.00005 0.00000 0.00849 0.00855 -3.01653 D14 1.88406 0.00008 0.00000 0.00670 0.00674 1.89080 D15 -2.81521 0.00009 0.00000 0.01195 0.01191 -2.80330 D16 -0.12290 0.00008 0.00000 0.00804 0.00807 -0.11483 D17 2.66921 0.00008 0.00000 0.02136 0.02147 2.69068 D18 -0.02656 0.00010 0.00000 0.02420 0.02421 -0.00235 D19 -1.83014 0.00011 0.00000 0.03726 0.03732 -1.79283 D20 -0.02294 -0.00008 0.00000 0.02111 0.02112 -0.00182 D21 -2.71871 -0.00006 0.00000 0.02395 0.02386 -2.69485 D22 1.76089 -0.00005 0.00000 0.03702 0.03696 1.79786 D23 -1.83875 0.00012 0.00000 0.03448 0.03458 -1.80417 D24 1.74867 0.00013 0.00000 0.03732 0.03732 1.78599 D25 -0.05491 0.00015 0.00000 0.05038 0.05043 -0.00449 D26 3.04393 0.00016 0.00000 -0.04288 -0.04288 3.00104 D27 0.95016 0.00001 0.00000 -0.04783 -0.04782 0.90234 D28 -1.03984 0.00011 0.00000 -0.04649 -0.04646 -1.08631 D29 -1.21980 -0.00036 0.00000 -0.05183 -0.05184 -1.27163 D30 2.96962 -0.00051 0.00000 -0.05679 -0.05677 2.91285 D31 0.97962 -0.00041 0.00000 -0.05544 -0.05542 0.92420 D32 0.91544 -0.00015 0.00000 -0.04803 -0.04813 0.86731 D33 -1.17832 -0.00030 0.00000 -0.05298 -0.05306 -1.23139 D34 3.11486 -0.00020 0.00000 -0.05163 -0.05171 3.06315 D35 -0.81614 -0.00010 0.00000 -0.04310 -0.04296 -0.85910 D36 -3.01451 -0.00004 0.00000 -0.04047 -0.04038 -3.05490 D37 1.28030 -0.00003 0.00000 -0.04050 -0.04043 1.23987 D38 1.31667 -0.00005 0.00000 -0.03741 -0.03734 1.27932 D39 -0.88171 0.00002 0.00000 -0.03477 -0.03477 -0.91647 D40 -2.87008 0.00003 0.00000 -0.03481 -0.03481 -2.90489 D41 -2.95879 0.00006 0.00000 -0.03452 -0.03447 -2.99327 D42 1.12602 0.00012 0.00000 -0.03189 -0.03190 1.09412 D43 -0.86235 0.00013 0.00000 -0.03193 -0.03194 -0.89430 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.069973 0.001800 NO RMS Displacement 0.024631 0.001200 NO Predicted change in Energy=-8.474671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.778031 0.909251 1.250319 2 1 0 -1.261403 1.256254 2.144087 3 6 0 -3.184599 0.873835 1.274635 4 1 0 -3.686960 1.194770 2.186089 5 6 0 -3.256292 2.486446 -1.134123 6 1 0 -3.808030 2.107569 -1.989711 7 1 0 -3.802533 3.178344 -0.502945 8 6 0 -1.870939 2.518571 -1.161885 9 1 0 -1.332181 3.236577 -0.553895 10 1 0 -1.337162 2.162756 -2.038530 11 6 0 -1.061158 0.791199 0.073464 12 1 0 0.015959 0.939715 0.075480 13 1 0 -1.427823 0.172704 -0.737784 14 6 0 -3.934453 0.719568 0.122776 15 1 0 -3.564434 0.120552 -0.701465 16 1 0 -5.017057 0.812893 0.161566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089099 0.000000 3 C 1.407224 2.144965 0.000000 4 H 2.145040 2.426700 1.089088 0.000000 5 C 3.218442 4.029841 2.899616 3.588553 0.000000 6 H 4.006827 4.929334 3.544957 4.276116 1.086276 7 H 3.510175 4.142288 2.975297 3.343475 1.084199 8 C 2.901254 3.590882 3.219859 4.032284 1.386004 9 H 2.978325 3.347506 3.515327 4.149877 2.145125 10 H 3.547136 4.280394 4.006420 4.930107 2.146110 11 C 1.383051 2.131632 2.441033 3.394243 3.025019 12 H 2.144662 2.451731 3.418462 4.269816 3.816169 13 H 2.148884 3.083336 2.761825 3.833712 2.975531 14 C 2.440797 3.393955 1.383062 2.131744 2.271906 15 H 2.760932 3.832876 2.148647 3.083331 2.424789 16 H 3.418474 4.269883 2.144887 2.452282 2.753159 6 7 8 9 10 6 H 0.000000 7 H 1.832229 0.000000 8 C 2.146285 2.144891 0.000000 9 H 3.076696 2.471564 1.084179 0.000000 10 H 2.471966 3.076929 1.086291 1.832282 0.000000 11 C 3.678970 3.680467 2.272805 2.539075 2.533350 12 H 4.500199 4.463957 2.753950 2.736634 2.792096 13 H 3.313066 3.837742 2.424728 3.070876 2.379174 14 C 2.530836 2.540572 3.024046 3.683074 3.674229 15 H 2.380578 3.073466 2.971600 3.835928 3.304403 16 H 2.786740 2.740803 3.815615 4.468158 4.494906 11 12 13 14 15 11 C 0.000000 12 H 1.087310 0.000000 13 H 1.084021 1.825982 0.000000 14 C 2.874610 3.956824 2.706070 0.000000 15 H 2.704935 3.754182 2.137556 1.084024 0.000000 16 H 3.956939 5.035349 3.755166 1.087311 1.825999 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 -1.323040 0.703058 -0.290288 2 1 0 -1.870934 1.212025 -1.082059 3 6 0 -1.322755 -0.704166 -0.289224 4 1 0 -1.870737 -1.214674 -1.079927 5 6 0 1.576214 -0.692987 -0.228992 6 1 0 2.075583 -1.238517 0.566635 7 1 0 1.471651 -1.233195 -1.163192 8 6 0 1.577476 0.693012 -0.225595 9 1 0 1.475628 1.238358 -1.157082 10 1 0 2.076054 1.233439 0.574022 11 6 0 -0.447602 1.437727 0.488622 12 1 0 -0.395136 2.517971 0.376541 13 1 0 -0.127220 1.070482 1.456914 14 6 0 -0.446316 -1.436883 0.490418 15 1 0 -0.125338 -1.067073 1.457538 16 1 0 -0.393418 -2.517376 0.380957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402496 3.4575382 2.2550404 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9724705324 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000526 -0.000098 0.002828 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896205 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0103 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 -0.000008651 0.000002459 0.000000791 2 1 -0.000000566 -0.000002332 -0.000000384 3 6 0.000028866 -0.000001294 -0.000013867 4 1 -0.000000489 -0.000001429 0.000000289 5 6 0.000035958 0.000008181 -0.000006195 6 1 0.000009412 -0.000012821 0.000001389 7 1 -0.000023185 -0.000004577 -0.000010038 8 6 -0.000040093 0.000020238 0.000018015 9 1 0.000000887 -0.000000400 -0.000001933 10 1 0.000009620 0.000009422 0.000004670 11 6 -0.000007195 -0.000022313 0.000008124 12 1 -0.000000954 0.000004094 -0.000009449 13 1 -0.000025541 -0.000005623 0.000006263 14 6 0.000023852 -0.000003311 -0.000000215 15 1 -0.000005375 -0.000007676 -0.000006474 16 1 0.000003454 0.000017381 0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040093 RMS 0.000013330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038039 RMS 0.000009371 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 12 13 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04986 0.00170 0.01005 0.01179 0.01495 Eigenvalues --- 0.01665 0.01892 0.02600 0.02933 0.03269 Eigenvalues --- 0.03420 0.03721 0.04187 0.04963 0.05255 Eigenvalues --- 0.05525 0.05985 0.06086 0.06459 0.06731 Eigenvalues --- 0.07175 0.08644 0.09117 0.11431 0.11623 Eigenvalues --- 0.11951 0.18395 0.20378 0.36042 0.36403 Eigenvalues --- 0.36694 0.36853 0.38832 0.38885 0.38964 Eigenvalues --- 0.39139 0.39205 0.39364 0.43024 0.43739 Eigenvalues --- 0.46873 0.70929 Eigenvectors required to have negative eigenvalues: R9 R12 D17 D7 D15 1 -0.60029 -0.58641 -0.17769 -0.17232 0.17071 D10 D21 D12 A28 A23 1 -0.15970 0.15759 0.15751 0.12716 0.12031 RFO step: Lambda0=3.728828565D-10 Lambda=-6.98369814D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00214148 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05810 0.00000 0.00000 -0.00001 -0.00001 2.05809 R2 2.65927 -0.00004 0.00000 -0.00008 -0.00008 2.65919 R3 2.61359 -0.00002 0.00000 0.00002 0.00002 2.61360 R4 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R5 2.61361 -0.00001 0.00000 -0.00001 -0.00001 2.61360 R6 2.05276 0.00000 0.00000 0.00002 0.00002 2.05278 R7 2.04884 0.00000 0.00000 -0.00001 -0.00001 2.04882 R8 2.61917 -0.00003 0.00000 -0.00005 -0.00005 2.61912 R9 4.29328 -0.00001 0.00000 0.00023 0.00023 4.29351 R10 2.04880 0.00000 0.00000 0.00002 0.00002 2.04882 R11 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R12 4.29498 0.00001 0.00000 -0.00072 -0.00072 4.29426 R13 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R14 2.04850 0.00001 0.00000 0.00000 0.00000 2.04850 R15 2.04851 0.00001 0.00000 0.00001 0.00001 2.04852 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 A1 2.05780 0.00001 0.00000 0.00007 0.00007 2.05787 A2 2.07102 0.00001 0.00000 0.00012 0.00012 2.07114 A3 2.13015 -0.00002 0.00000 -0.00027 -0.00027 2.12988 A4 2.05793 0.00000 0.00000 0.00001 0.00001 2.05794 A5 2.12979 -0.00001 0.00000 0.00008 0.00008 2.12987 A6 2.07120 0.00000 0.00000 -0.00009 -0.00009 2.07111 A7 2.01000 0.00000 0.00000 0.00003 0.00003 2.01003 A8 2.09438 -0.00001 0.00000 -0.00035 -0.00035 2.09403 A9 1.58368 0.00000 0.00000 0.00088 0.00088 1.58455 A10 2.09492 0.00001 0.00000 0.00027 0.00027 2.09519 A11 1.59464 0.00000 0.00000 -0.00090 -0.00090 1.59374 A12 1.90442 -0.00001 0.00000 0.00014 0.00014 1.90455 A13 2.09533 0.00001 0.00000 -0.00004 -0.00004 2.09529 A14 2.09407 -0.00001 0.00000 0.00014 0.00014 2.09421 A15 1.90458 -0.00001 0.00000 -0.00020 -0.00020 1.90438 A16 2.01009 -0.00001 0.00000 -0.00011 -0.00011 2.00998 A17 1.59227 0.00001 0.00000 0.00116 0.00116 1.59343 A18 1.58542 0.00000 0.00000 -0.00093 -0.00093 1.58449 A19 1.78539 0.00001 0.00000 -0.00043 -0.00043 1.78496 A20 2.09466 0.00000 0.00000 0.00021 0.00021 2.09487 A21 2.10618 0.00000 0.00000 -0.00028 -0.00028 2.10590 A22 1.82363 -0.00001 0.00000 -0.00002 -0.00002 1.82361 A23 1.47701 0.00000 0.00000 0.00037 0.00037 1.47738 A24 1.99807 0.00001 0.00000 0.00011 0.00011 1.99818 A25 1.78459 0.00001 0.00000 0.00045 0.00045 1.78504 A26 2.10577 0.00000 0.00000 0.00019 0.00019 2.10596 A27 2.09502 0.00000 0.00000 -0.00019 -0.00019 2.09483 A28 1.47787 0.00000 0.00000 -0.00007 -0.00007 1.47780 A29 1.82367 -0.00002 0.00000 -0.00034 -0.00034 1.82334 A30 1.99810 0.00000 0.00000 -0.00002 -0.00002 1.99808 D1 -0.00043 0.00000 0.00000 0.00036 0.00036 -0.00007 D2 2.90301 0.00000 0.00000 0.00034 0.00034 2.90335 D3 -2.90408 0.00000 0.00000 0.00072 0.00072 -2.90336 D4 -0.00064 0.00000 0.00000 0.00070 0.00070 0.00006 D5 -1.89212 0.00001 0.00000 0.00090 0.00090 -1.89122 D6 0.11387 0.00000 0.00000 0.00067 0.00067 0.11453 D7 2.80242 0.00000 0.00000 0.00079 0.00079 2.80321 D8 1.00979 0.00001 0.00000 0.00054 0.00054 1.01033 D9 3.01578 0.00000 0.00000 0.00030 0.00030 3.01609 D10 -0.57885 0.00000 0.00000 0.00043 0.00042 -0.57843 D11 -1.01089 -0.00001 0.00000 0.00032 0.00032 -1.01057 D12 0.57819 0.00000 0.00000 0.00055 0.00055 0.57874 D13 -3.01653 0.00000 0.00000 0.00051 0.00051 -3.01601 D14 1.89080 -0.00001 0.00000 0.00032 0.00032 1.89112 D15 -2.80330 0.00000 0.00000 0.00055 0.00055 -2.80275 D16 -0.11483 0.00000 0.00000 0.00051 0.00051 -0.11432 D17 2.69068 0.00000 0.00000 0.00209 0.00209 2.69277 D18 -0.00235 0.00000 0.00000 0.00216 0.00216 -0.00020 D19 -1.79283 0.00001 0.00000 0.00339 0.00339 -1.78944 D20 -0.00182 0.00000 0.00000 0.00220 0.00220 0.00038 D21 -2.69485 0.00000 0.00000 0.00227 0.00227 -2.69258 D22 1.79786 0.00000 0.00000 0.00351 0.00351 1.80136 D23 -1.80417 0.00000 0.00000 0.00311 0.00311 -1.80106 D24 1.78599 0.00000 0.00000 0.00318 0.00318 1.78916 D25 -0.00449 0.00001 0.00000 0.00441 0.00441 -0.00008 D26 3.00104 0.00000 0.00000 -0.00385 -0.00385 2.99719 D27 0.90234 -0.00001 0.00000 -0.00405 -0.00405 0.89830 D28 -1.08631 -0.00001 0.00000 -0.00401 -0.00401 -1.09031 D29 -1.27163 -0.00001 0.00000 -0.00382 -0.00382 -1.27545 D30 2.91285 -0.00001 0.00000 -0.00401 -0.00401 2.90884 D31 0.92420 -0.00001 0.00000 -0.00397 -0.00397 0.92023 D32 0.86731 0.00000 0.00000 -0.00387 -0.00387 0.86344 D33 -1.23139 0.00000 0.00000 -0.00406 -0.00406 -1.23545 D34 3.06315 0.00000 0.00000 -0.00403 -0.00403 3.05912 D35 -0.85910 -0.00002 0.00000 -0.00414 -0.00414 -0.86324 D36 -3.05490 -0.00001 0.00000 -0.00416 -0.00416 -3.05906 D37 1.23987 -0.00002 0.00000 -0.00436 -0.00436 1.23550 D38 1.27932 0.00000 0.00000 -0.00374 -0.00374 1.27558 D39 -0.91647 0.00000 0.00000 -0.00377 -0.00377 -0.92024 D40 -2.90489 -0.00001 0.00000 -0.00397 -0.00397 -2.90886 D41 -2.99327 -0.00001 0.00000 -0.00385 -0.00385 -2.99712 D42 1.09412 -0.00001 0.00000 -0.00387 -0.00388 1.09025 D43 -0.89430 -0.00001 0.00000 -0.00407 -0.00408 -0.89837 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006598 0.001800 NO RMS Displacement 0.002142 0.001200 NO Predicted change in Energy=-3.490081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777489 0.908795 1.249957 2 1 0 -1.260114 1.255493 2.143404 3 6 0 -3.184025 0.874269 1.275003 4 1 0 -3.685734 1.195877 2.186583 5 6 0 -3.256174 2.485416 -1.135418 6 1 0 -3.805210 2.104767 -1.991970 7 1 0 -3.805040 3.177078 -0.506276 8 6 0 -1.870839 2.519604 -1.160292 9 1 0 -1.334425 3.237771 -0.550404 10 1 0 -1.334612 2.165607 -2.036168 11 6 0 -1.061625 0.790632 0.072489 12 1 0 0.015634 0.938110 0.073524 13 1 0 -1.429785 0.172874 -0.738643 14 6 0 -3.934649 0.720039 0.123644 15 1 0 -3.565887 0.120095 -0.700496 16 1 0 -5.017121 0.814576 0.163142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089093 0.000000 3 C 1.407183 2.144968 0.000000 4 H 2.145013 2.426737 1.089092 0.000000 5 C 3.219046 4.030836 2.900195 3.589307 0.000000 6 H 4.006507 4.929514 3.545858 4.277928 1.086286 7 H 3.512894 4.146075 2.976834 3.345277 1.084191 8 C 2.900469 3.589620 3.219044 4.030840 1.385979 9 H 2.976867 3.345378 3.512730 4.145972 2.145087 10 H 3.546031 4.278164 4.006462 4.929481 2.146166 11 C 1.383060 2.131709 2.440823 3.394048 3.024463 12 H 2.144795 2.452074 3.418398 4.269846 3.815812 13 H 2.148723 3.083350 2.761175 3.833118 2.973378 14 C 2.440810 3.394007 1.383059 2.131690 2.272030 15 H 2.761283 3.833208 2.148765 3.083325 2.424834 16 H 3.418371 4.269772 2.144770 2.451999 2.752980 6 7 8 9 10 6 H 0.000000 7 H 1.832250 0.000000 8 C 2.146059 2.145027 0.000000 9 H 3.076783 2.471754 1.084190 0.000000 10 H 2.471743 3.076793 1.086284 1.832220 0.000000 11 C 3.676439 3.681904 2.272427 2.539863 2.532097 12 H 4.497355 4.466172 2.753581 2.738683 2.789393 13 H 3.308426 3.836805 2.424760 3.072153 2.379835 14 C 2.531807 2.539810 3.024275 3.681641 3.676228 15 H 2.379938 3.072468 2.973591 3.836907 3.308585 16 H 2.788876 2.738372 3.815454 4.465790 4.497013 11 12 13 14 15 11 C 0.000000 12 H 1.087307 0.000000 13 H 1.084022 1.826044 0.000000 14 C 2.874347 3.956615 2.705046 0.000000 15 H 2.705264 3.754404 2.137095 1.084031 0.000000 16 H 3.956608 5.035069 3.754195 1.087310 1.825994 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 -1.323148 0.703194 -0.289789 2 1 0 -1.871067 1.212731 -1.081168 3 6 0 -1.322621 -0.703988 -0.289789 4 1 0 -1.870190 -1.214005 -1.081100 5 6 0 1.576878 -0.692586 -0.227305 6 1 0 2.076042 -1.235278 0.570403 7 1 0 1.474084 -1.235466 -1.160142 8 6 0 1.576633 0.693393 -0.227336 9 1 0 1.473296 1.236289 -1.160103 10 1 0 2.075396 1.236465 0.570361 11 6 0 -0.447444 1.437115 0.489542 12 1 0 -0.395024 2.517499 0.378814 13 1 0 -0.126639 1.068524 1.457183 14 6 0 -0.446404 -1.437231 0.489601 15 1 0 -0.126127 -1.068571 1.457400 16 1 0 -0.393138 -2.517570 0.378809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406037 3.4577211 2.2552736 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9785216979 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000005 -0.000091 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896545 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0103 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 -0.000002819 0.000017727 -0.000003595 2 1 0.000004602 -0.000012088 0.000002576 3 6 0.000005840 -0.000001131 0.000001657 4 1 0.000003023 -0.000003227 0.000002089 5 6 0.000003131 0.000001467 -0.000009426 6 1 -0.000009344 0.000003635 0.000004603 7 1 -0.000009638 -0.000006846 0.000000587 8 6 0.000017432 -0.000004390 0.000017276 9 1 0.000001968 0.000003824 -0.000005030 10 1 -0.000000693 -0.000000475 0.000001724 11 6 -0.000014583 0.000000849 -0.000001086 12 1 -0.000001723 0.000005556 -0.000001951 13 1 0.000003523 -0.000010685 0.000000062 14 6 -0.000008623 0.000006132 -0.000012174 15 1 0.000007525 -0.000000363 0.000000042 16 1 0.000000378 0.000000016 0.000002647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017727 RMS 0.000006931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013334 RMS 0.000003549 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 12 13 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04935 0.00165 0.00997 0.01149 0.01485 Eigenvalues --- 0.01652 0.01909 0.02598 0.02940 0.03251 Eigenvalues --- 0.03401 0.03725 0.04134 0.04947 0.05233 Eigenvalues --- 0.05499 0.05994 0.06096 0.06439 0.06722 Eigenvalues --- 0.07144 0.08572 0.09090 0.11413 0.11623 Eigenvalues --- 0.11952 0.18354 0.20340 0.36042 0.36403 Eigenvalues --- 0.36694 0.36853 0.38821 0.38885 0.38964 Eigenvalues --- 0.39137 0.39205 0.39364 0.43074 0.43733 Eigenvalues --- 0.46906 0.70822 Eigenvectors required to have negative eigenvalues: R9 R12 D17 D7 D15 1 0.59653 0.58781 0.17973 0.17183 -0.17093 D10 D21 D12 A28 A23 1 0.15999 -0.15993 -0.15751 -0.12733 -0.12155 RFO step: Lambda0=2.418030845D-09 Lambda=-2.27509088D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.65919 -0.00001 0.00000 0.00002 0.00002 2.65921 R3 2.61360 -0.00001 0.00000 -0.00001 -0.00001 2.61360 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61360 0.00001 0.00000 -0.00002 -0.00002 2.61358 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R8 2.61912 0.00001 0.00000 0.00001 0.00001 2.61913 R9 4.29351 -0.00001 0.00000 0.00057 0.00057 4.29409 R10 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R11 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R12 4.29426 -0.00001 0.00000 -0.00027 -0.00027 4.29399 R13 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R14 2.04850 0.00000 0.00000 0.00001 0.00001 2.04852 R15 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 A1 2.05787 0.00000 0.00000 0.00005 0.00005 2.05792 A2 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 A3 2.12988 0.00000 0.00000 0.00000 0.00000 2.12988 A4 2.05794 0.00000 0.00000 -0.00002 -0.00002 2.05792 A5 2.12987 0.00000 0.00000 0.00000 0.00000 2.12986 A6 2.07111 0.00000 0.00000 0.00005 0.00005 2.07116 A7 2.01003 -0.00001 0.00000 -0.00009 -0.00009 2.00994 A8 2.09403 0.00000 0.00000 0.00013 0.00013 2.09416 A9 1.58455 0.00000 0.00000 -0.00008 -0.00008 1.58447 A10 2.09519 0.00001 0.00000 0.00012 0.00012 2.09531 A11 1.59374 0.00000 0.00000 -0.00024 -0.00024 1.59351 A12 1.90455 0.00000 0.00000 -0.00007 -0.00007 1.90448 A13 2.09529 0.00000 0.00000 0.00003 0.00003 2.09532 A14 2.09421 0.00000 0.00000 -0.00005 -0.00005 2.09416 A15 1.90438 0.00000 0.00000 0.00004 0.00004 1.90442 A16 2.00998 0.00000 0.00000 -0.00001 -0.00001 2.00997 A17 1.59343 0.00000 0.00000 0.00009 0.00009 1.59352 A18 1.58449 0.00000 0.00000 -0.00007 -0.00007 1.58442 A19 1.78496 0.00000 0.00000 0.00006 0.00006 1.78502 A20 2.09487 0.00000 0.00000 -0.00005 -0.00005 2.09482 A21 2.10590 0.00000 0.00000 0.00006 0.00006 2.10596 A22 1.82361 -0.00001 0.00000 -0.00016 -0.00016 1.82345 A23 1.47738 0.00000 0.00000 0.00020 0.00020 1.47758 A24 1.99818 0.00000 0.00000 -0.00004 -0.00004 1.99814 A25 1.78504 0.00000 0.00000 -0.00004 -0.00004 1.78499 A26 2.10596 0.00000 0.00000 -0.00005 -0.00005 2.10591 A27 2.09483 0.00000 0.00000 0.00005 0.00005 2.09488 A28 1.47780 0.00000 0.00000 -0.00023 -0.00023 1.47757 A29 1.82334 0.00000 0.00000 0.00008 0.00008 1.82342 A30 1.99808 0.00000 0.00000 0.00008 0.00008 1.99816 D1 -0.00007 0.00000 0.00000 0.00016 0.00016 0.00009 D2 2.90335 0.00000 0.00000 0.00027 0.00027 2.90362 D3 -2.90336 0.00000 0.00000 -0.00008 -0.00008 -2.90344 D4 0.00006 0.00000 0.00000 0.00003 0.00003 0.00009 D5 -1.89122 0.00000 0.00000 -0.00014 -0.00014 -1.89136 D6 0.11453 -0.00001 0.00000 -0.00032 -0.00032 0.11422 D7 2.80321 -0.00001 0.00000 -0.00042 -0.00042 2.80279 D8 1.01033 0.00000 0.00000 0.00011 0.00011 1.01044 D9 3.01609 0.00000 0.00000 -0.00007 -0.00007 3.01601 D10 -0.57843 0.00000 0.00000 -0.00017 -0.00017 -0.57860 D11 -1.01057 0.00000 0.00000 0.00008 0.00008 -1.01049 D12 0.57874 0.00000 0.00000 -0.00023 -0.00023 0.57852 D13 -3.01601 0.00000 0.00000 -0.00001 -0.00001 -3.01603 D14 1.89112 0.00000 0.00000 0.00019 0.00019 1.89131 D15 -2.80275 0.00000 0.00000 -0.00012 -0.00012 -2.80287 D16 -0.11432 0.00000 0.00000 0.00010 0.00010 -0.11423 D17 2.69277 0.00000 0.00000 0.00011 0.00011 2.69288 D18 -0.00020 0.00000 0.00000 0.00018 0.00018 -0.00001 D19 -1.78944 0.00000 0.00000 0.00026 0.00026 -1.78917 D20 0.00038 -0.00001 0.00000 -0.00026 -0.00026 0.00012 D21 -2.69258 0.00000 0.00000 -0.00019 -0.00019 -2.69278 D22 1.80136 0.00000 0.00000 -0.00011 -0.00011 1.80125 D23 -1.80106 0.00000 0.00000 0.00002 0.00002 -1.80104 D24 1.78916 0.00000 0.00000 0.00009 0.00009 1.78925 D25 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00009 D26 2.99719 0.00000 0.00000 -0.00008 -0.00008 2.99711 D27 0.89830 0.00001 0.00000 0.00002 0.00002 0.89832 D28 -1.09031 0.00000 0.00000 -0.00001 -0.00001 -1.09032 D29 -1.27545 -0.00001 0.00000 -0.00018 -0.00018 -1.27563 D30 2.90884 0.00000 0.00000 -0.00008 -0.00008 2.90876 D31 0.92023 0.00000 0.00000 -0.00011 -0.00011 0.92012 D32 0.86344 0.00000 0.00000 -0.00017 -0.00017 0.86327 D33 -1.23545 0.00000 0.00000 -0.00006 -0.00006 -1.23552 D34 3.05912 0.00000 0.00000 -0.00009 -0.00009 3.05903 D35 -0.86324 0.00000 0.00000 -0.00018 -0.00018 -0.86342 D36 -3.05906 0.00000 0.00000 -0.00007 -0.00007 -3.05913 D37 1.23550 0.00000 0.00000 -0.00008 -0.00008 1.23543 D38 1.27558 0.00000 0.00000 -0.00010 -0.00010 1.27548 D39 -0.92024 0.00000 0.00000 0.00000 0.00000 -0.92023 D40 -2.90886 0.00000 0.00000 0.00000 0.00000 -2.90886 D41 -2.99712 0.00000 0.00000 -0.00011 -0.00011 -2.99722 D42 1.09025 0.00000 0.00000 0.00000 0.00000 1.09025 D43 -0.89837 0.00000 0.00000 -0.00001 -0.00001 -0.89838 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.016648D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,14) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.386 -DE/DX = 0.0 ! ! R9 R(5,14) 2.272 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0842 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0863 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2724 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9073 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.6675 -DE/DX = 0.0 ! ! A3 A(3,1,11) 122.0334 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9115 -DE/DX = 0.0 ! ! A5 A(1,3,14) 122.0323 -DE/DX = 0.0 ! ! A6 A(4,3,14) 118.6659 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.166 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.979 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.7883 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0454 -DE/DX = 0.0 ! ! A11 A(7,5,14) 91.3148 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.1228 -DE/DX = 0.0 ! ! A13 A(5,8,9) 120.0513 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.9892 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.113 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1634 -DE/DX = 0.0 ! ! A17 A(9,8,11) 91.2968 -DE/DX = 0.0 ! ! A18 A(10,8,11) 90.7843 -DE/DX = 0.0 ! ! A19 A(1,11,8) 102.2709 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.0273 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.6594 -DE/DX = 0.0 ! ! A22 A(8,11,12) 104.4851 -DE/DX = 0.0 ! ! A23 A(8,11,13) 84.6477 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.4874 -DE/DX = 0.0 ! ! A25 A(3,14,5) 102.275 -DE/DX = 0.0 ! ! A26 A(3,14,15) 120.6628 -DE/DX = 0.0 ! ! A27 A(3,14,16) 120.0249 -DE/DX = 0.0 ! ! A28 A(5,14,15) 84.6718 -DE/DX = 0.0 ! ! A29 A(5,14,16) 104.4696 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4815 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0038 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 166.3497 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -166.3502 -DE/DX = 0.0 ! ! D4 D(11,1,3,14) 0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) -108.3588 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 6.5623 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) 160.612 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) 57.8878 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 172.809 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -33.1414 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) -57.9014 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 33.1596 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -172.8048 -DE/DX = 0.0 ! ! D14 D(4,3,14,5) 108.3532 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -160.5858 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -6.5502 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 154.2843 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0112 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.5271 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 0.0219 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -154.2736 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.2104 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) -103.1931 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) 102.5114 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0045 -DE/DX = 0.0 ! ! D26 D(6,5,14,3) 171.7263 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 51.4687 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.4704 -DE/DX = 0.0 ! ! D29 D(7,5,14,3) -73.0781 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 166.6643 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7253 -DE/DX = 0.0 ! ! D32 D(8,5,14,3) 49.4713 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -70.7863 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.2747 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -49.4602 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2714 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 70.7891 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) 73.0854 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) -52.7257 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -166.6653 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -171.7222 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 62.4667 -DE/DX = 0.0 ! ! D43 D(10,8,11,13) -51.4729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.777489 0.908795 1.249957 2 1 0 -1.260114 1.255493 2.143404 3 6 0 -3.184025 0.874269 1.275003 4 1 0 -3.685734 1.195877 2.186583 5 6 0 -3.256174 2.485416 -1.135418 6 1 0 -3.805210 2.104767 -1.991970 7 1 0 -3.805040 3.177078 -0.506276 8 6 0 -1.870839 2.519604 -1.160292 9 1 0 -1.334425 3.237771 -0.550404 10 1 0 -1.334612 2.165607 -2.036168 11 6 0 -1.061625 0.790632 0.072489 12 1 0 0.015634 0.938110 0.073524 13 1 0 -1.429785 0.172874 -0.738643 14 6 0 -3.934649 0.720039 0.123644 15 1 0 -3.565887 0.120095 -0.700496 16 1 0 -5.017121 0.814576 0.163142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089093 0.000000 3 C 1.407183 2.144968 0.000000 4 H 2.145013 2.426737 1.089092 0.000000 5 C 3.219046 4.030836 2.900195 3.589307 0.000000 6 H 4.006507 4.929514 3.545858 4.277928 1.086286 7 H 3.512894 4.146075 2.976834 3.345277 1.084191 8 C 2.900469 3.589620 3.219044 4.030840 1.385979 9 H 2.976867 3.345378 3.512730 4.145972 2.145087 10 H 3.546031 4.278164 4.006462 4.929481 2.146166 11 C 1.383060 2.131709 2.440823 3.394048 3.024463 12 H 2.144795 2.452074 3.418398 4.269846 3.815812 13 H 2.148723 3.083350 2.761175 3.833118 2.973378 14 C 2.440810 3.394007 1.383059 2.131690 2.272030 15 H 2.761283 3.833208 2.148765 3.083325 2.424834 16 H 3.418371 4.269772 2.144770 2.451999 2.752980 6 7 8 9 10 6 H 0.000000 7 H 1.832250 0.000000 8 C 2.146059 2.145027 0.000000 9 H 3.076783 2.471754 1.084190 0.000000 10 H 2.471743 3.076793 1.086284 1.832220 0.000000 11 C 3.676439 3.681904 2.272427 2.539863 2.532097 12 H 4.497355 4.466172 2.753581 2.738683 2.789393 13 H 3.308426 3.836805 2.424760 3.072153 2.379835 14 C 2.531807 2.539810 3.024275 3.681641 3.676228 15 H 2.379938 3.072468 2.973591 3.836907 3.308585 16 H 2.788876 2.738372 3.815454 4.465790 4.497013 11 12 13 14 15 11 C 0.000000 12 H 1.087307 0.000000 13 H 1.084022 1.826044 0.000000 14 C 2.874347 3.956615 2.705046 0.000000 15 H 2.705264 3.754404 2.137095 1.084031 0.000000 16 H 3.956608 5.035069 3.754195 1.087310 1.825994 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 -1.323148 0.703194 -0.289789 2 1 0 -1.871067 1.212731 -1.081168 3 6 0 -1.322621 -0.703988 -0.289789 4 1 0 -1.870190 -1.214005 -1.081100 5 6 0 1.576878 -0.692586 -0.227305 6 1 0 2.076042 -1.235278 0.570403 7 1 0 1.474084 -1.235466 -1.160142 8 6 0 1.576633 0.693393 -0.227336 9 1 0 1.473296 1.236289 -1.160103 10 1 0 2.075396 1.236465 0.570361 11 6 0 -0.447444 1.437115 0.489542 12 1 0 -0.395024 2.517499 0.378814 13 1 0 -0.126639 1.068524 1.457183 14 6 0 -0.446404 -1.437231 0.489601 15 1 0 -0.126127 -1.068571 1.457400 16 1 0 -0.393138 -2.517570 0.378809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406037 3.4577211 2.2552736 ********************************************************************** 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) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01957 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67239 0.67545 0.73025 Alpha virt. eigenvalues -- 0.74530 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00749 1.05960 1.07021 Alpha virt. eigenvalues -- 1.11170 1.16090 1.23215 1.28857 1.38661 Alpha virt. eigenvalues -- 1.39798 1.49550 1.52970 1.60930 1.61223 Alpha virt. eigenvalues -- 1.73966 1.76512 1.82974 1.92165 1.93228 Alpha virt. eigenvalues -- 1.96094 1.97571 1.99295 2.03557 2.05344 Alpha virt. eigenvalues -- 2.09035 2.13046 2.19531 2.19766 2.25200 Alpha virt. eigenvalues -- 2.27792 2.27834 2.43194 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60458 2.60926 2.67131 2.70070 2.87020 Alpha virt. eigenvalues -- 3.05002 4.12012 4.22895 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43249 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789054 0.369502 0.546394 -0.045296 -0.022207 0.000523 2 H 0.369502 0.617455 -0.045302 -0.008005 -0.000100 0.000006 3 C 0.546394 -0.045302 4.789122 0.369504 -0.013608 0.000310 4 H -0.045296 -0.008005 0.369504 0.617445 0.000601 -0.000044 5 C -0.022207 -0.000100 -0.013608 0.000601 5.022967 0.376822 6 H 0.000523 0.000006 0.000310 -0.000044 0.376822 0.570629 7 H 0.000449 -0.000006 -0.002517 0.000399 0.382183 -0.042355 8 C -0.013587 0.000601 -0.022215 -0.000100 0.570297 -0.038183 9 H -0.002513 0.000399 0.000449 -0.000006 -0.034307 0.004828 10 H 0.000309 -0.000044 0.000523 0.000006 -0.038180 -0.008120 11 C 0.564556 -0.059612 -0.043052 0.006653 -0.014181 0.000867 12 H -0.026901 -0.007312 0.005469 -0.000159 0.000937 -0.000025 13 H -0.029611 0.005451 -0.013392 -0.000012 -0.006332 0.000433 14 C -0.043051 0.006654 0.564530 -0.059614 0.090630 -0.008629 15 H -0.013387 -0.000012 -0.029610 0.005451 -0.013435 -0.002766 16 H 0.005469 -0.000159 -0.026902 -0.007313 -0.004599 0.000387 7 8 9 10 11 12 1 C 0.000449 -0.013587 -0.002513 0.000309 0.564556 -0.026901 2 H -0.000006 0.000601 0.000399 -0.000044 -0.059612 -0.007312 3 C -0.002517 -0.022215 0.000449 0.000523 -0.043052 0.005469 4 H 0.000399 -0.000100 -0.000006 0.000006 0.006653 -0.000159 5 C 0.382183 0.570297 -0.034307 -0.038180 -0.014181 0.000937 6 H -0.042355 -0.038183 0.004828 -0.008120 0.000867 -0.000025 7 H 0.553320 -0.034308 -0.007940 0.004827 0.000601 -0.000024 8 C -0.034308 5.022993 0.382179 0.376831 0.090594 -0.004593 9 H -0.007940 0.382179 0.553313 -0.042360 -0.006999 -0.000779 10 H 0.004827 0.376831 -0.042360 0.570618 -0.008621 0.000387 11 C 0.000601 0.090594 -0.006999 -0.008621 5.097586 0.362277 12 H -0.000024 -0.004593 -0.000779 0.000387 0.362277 0.573350 13 H -0.000001 -0.013424 0.000916 -0.002764 0.370660 -0.043172 14 C -0.007012 -0.014194 0.000601 0.000868 -0.030614 0.000390 15 H 0.000918 -0.006334 -0.000001 0.000433 0.005830 -0.000092 16 H -0.000781 0.000938 -0.000024 -0.000025 0.000390 -0.000007 13 14 15 16 1 C -0.029611 -0.043051 -0.013387 0.005469 2 H 0.005451 0.006654 -0.000012 -0.000159 3 C -0.013392 0.564530 -0.029610 -0.026902 4 H -0.000012 -0.059614 0.005451 -0.007313 5 C -0.006332 0.090630 -0.013435 -0.004599 6 H 0.000433 -0.008629 -0.002766 0.000387 7 H -0.000001 -0.007012 0.000918 -0.000781 8 C -0.013424 -0.014194 -0.006334 0.000938 9 H 0.000916 0.000601 -0.000001 -0.000024 10 H -0.002764 0.000868 0.000433 -0.000025 11 C 0.370660 -0.030614 0.005830 0.000390 12 H -0.043172 0.000390 -0.000092 -0.000007 13 H 0.564546 0.005838 0.005133 -0.000092 14 C 0.005838 5.097598 0.370667 0.362271 15 H 0.005133 0.370667 0.564545 -0.043176 16 H -0.000092 0.362271 -0.043176 0.573363 Mulliken charges: 1 1 C -0.079703 2 H 0.120484 3 C -0.079704 4 H 0.120490 5 C -0.297488 6 H 0.145316 7 H 0.152243 8 C -0.297495 9 H 0.152243 10 H 0.145314 11 C -0.336935 12 H 0.140254 13 H 0.155822 14 C -0.336934 15 H 0.155834 16 H 0.140259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040782 3 C 0.040786 5 C 0.000071 8 C 0.000061 11 C -0.040859 14 C -0.040841 Electronic spatial extent (au): = 615.1969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3945 Y= -0.0001 Z= 0.0063 Tot= 0.3946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6287 ZZ= -36.6991 XY= -0.0017 XZ= 2.5898 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0265 ZZ= 0.9561 XY= -0.0017 XZ= 2.5898 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6373 YYY= 0.0018 ZZZ= 0.1703 XYY= 1.1160 XXY= -0.0010 XXZ= -1.8795 XZZ= 1.1873 YZZ= -0.0006 YYZ= -1.1639 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2295 YYYY= -313.5935 ZZZZ= -102.5867 XXXY= -0.0082 XXXZ= 16.8143 YYYX= -0.0087 YYYZ= 0.0049 ZZZX= 2.7286 ZZZY= -0.0002 XXYY= -122.2952 XXZZ= -82.8219 YYZZ= -71.9604 XXYZ= 0.0030 YYXZ= 4.1439 ZZXY= 0.0001 N-N= 2.239785216979D+02 E-N=-9.900813517373D+02 KE= 2.321594518736D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C6H10|QL811|17-Mar- 2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||qlodatsOPTFREQ||0,1|C,-1.7774891974,0.9087952577,1.2499573973|H,-1. 2601141343,1.2554925668,2.1434041893|C,-3.1840251411,0.8742689814,1.27 50028628|H,-3.685733982,1.1958773341,2.1865832076|C,-3.2561735913,2.48 54157027,-1.1354184472|H,-3.8052103003,2.1047665665,-1.9919704916|H,-3 .8050395656,3.1770779565,-0.5062761939|C,-1.8708392095,2.519604314,-1. 1602920073|H,-1.3344245798,3.2377709567,-0.5504039263|H,-1.3346117619, 2.1656073425,-2.0361681636|C,-1.0616249107,0.790632048,0.0724893389|H, 0.0156338128,0.9381097932,0.0735240072|H,-1.4297847155,0.1728739728,-0 .7386433582|C,-3.934649296,0.7200391759,0.1236436164|H,-3.5658873717,0 .120095146,-0.7004955845|H,-5.0171214058,0.8145759152,0.1631417029||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=6.702e-009|RMSF= 6.931e-006|Dipole=-0.0045333,0.0869429,-0.1285384|Quadrupole=1.5024071 ,-2.058817,0.5564099,0.123889,-0.0668593,2.0324475|PG=C01 [X(C6H10)]|| @ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:52:40 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.chk" -------------- qlodatsOPTFREQ -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7774891974,0.9087952577,1.2499573973 H,0,-1.2601141343,1.2554925668,2.1434041893 C,0,-3.1840251411,0.8742689814,1.2750028628 H,0,-3.685733982,1.1958773341,2.1865832076 C,0,-3.2561735913,2.4854157027,-1.1354184472 H,0,-3.8052103003,2.1047665665,-1.9919704916 H,0,-3.8050395656,3.1770779565,-0.5062761939 C,0,-1.8708392095,2.519604314,-1.1602920073 H,0,-1.3344245798,3.2377709567,-0.5504039263 H,0,-1.3346117619,2.1656073425,-2.0361681636 C,0,-1.0616249107,0.790632048,0.0724893389 H,0,0.0156338128,0.9381097932,0.0735240072 H,0,-1.4297847155,0.1728739728,-0.7386433582 C,0,-3.934649296,0.7200391759,0.1236436164 H,0,-3.5658873717,0.120095146,-0.7004955845 H,0,-5.0171214058,0.8145759152,0.1631417029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.386 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.272 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0863 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2724 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0873 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.084 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9073 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 118.6675 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 122.0334 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9115 calculate D2E/DX2 analytically ! ! A5 A(1,3,14) 122.0323 calculate D2E/DX2 analytically ! ! A6 A(4,3,14) 118.6659 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.166 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.979 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 90.7883 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0454 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 91.3148 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 109.1228 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 120.0513 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 119.9892 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 109.113 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 115.1634 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 91.2968 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 90.7843 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 102.2709 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 120.0273 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 120.6594 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 104.4851 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 84.6477 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.4874 calculate D2E/DX2 analytically ! ! A25 A(3,14,5) 102.275 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 120.6628 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 120.0249 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 84.6718 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 104.4696 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4815 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0038 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,14) 166.3497 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) -166.3502 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,14) 0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) -108.3588 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) 6.5623 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) 160.612 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) 57.8878 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 172.809 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -33.1414 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) -57.9014 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 33.1596 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -172.8048 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,5) 108.3532 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -160.5858 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) -6.5502 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) 154.2843 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) -0.0112 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) -102.5271 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 0.0219 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -154.2736 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) 103.2104 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) -103.1931 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) 102.5114 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) -0.0045 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,3) 171.7263 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 51.4687 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) -62.4704 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,3) -73.0781 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 166.6643 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) 52.7253 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,3) 49.4713 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -70.7863 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 175.2747 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) -49.4602 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -175.2714 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 70.7891 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) 73.0854 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) -52.7257 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -166.6653 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -171.7222 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 62.4667 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) -51.4729 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 -1.777489 0.908795 1.249957 2 1 0 -1.260114 1.255493 2.143404 3 6 0 -3.184025 0.874269 1.275003 4 1 0 -3.685734 1.195877 2.186583 5 6 0 -3.256174 2.485416 -1.135418 6 1 0 -3.805210 2.104767 -1.991970 7 1 0 -3.805040 3.177078 -0.506276 8 6 0 -1.870839 2.519604 -1.160292 9 1 0 -1.334425 3.237771 -0.550404 10 1 0 -1.334612 2.165607 -2.036168 11 6 0 -1.061625 0.790632 0.072489 12 1 0 0.015634 0.938110 0.073524 13 1 0 -1.429785 0.172874 -0.738643 14 6 0 -3.934649 0.720039 0.123644 15 1 0 -3.565887 0.120095 -0.700496 16 1 0 -5.017121 0.814576 0.163142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089093 0.000000 3 C 1.407183 2.144968 0.000000 4 H 2.145013 2.426737 1.089092 0.000000 5 C 3.219046 4.030836 2.900195 3.589307 0.000000 6 H 4.006507 4.929514 3.545858 4.277928 1.086286 7 H 3.512894 4.146075 2.976834 3.345277 1.084191 8 C 2.900469 3.589620 3.219044 4.030840 1.385979 9 H 2.976867 3.345378 3.512730 4.145972 2.145087 10 H 3.546031 4.278164 4.006462 4.929481 2.146166 11 C 1.383060 2.131709 2.440823 3.394048 3.024463 12 H 2.144795 2.452074 3.418398 4.269846 3.815812 13 H 2.148723 3.083350 2.761175 3.833118 2.973378 14 C 2.440810 3.394007 1.383059 2.131690 2.272030 15 H 2.761283 3.833208 2.148765 3.083325 2.424834 16 H 3.418371 4.269772 2.144770 2.451999 2.752980 6 7 8 9 10 6 H 0.000000 7 H 1.832250 0.000000 8 C 2.146059 2.145027 0.000000 9 H 3.076783 2.471754 1.084190 0.000000 10 H 2.471743 3.076793 1.086284 1.832220 0.000000 11 C 3.676439 3.681904 2.272427 2.539863 2.532097 12 H 4.497355 4.466172 2.753581 2.738683 2.789393 13 H 3.308426 3.836805 2.424760 3.072153 2.379835 14 C 2.531807 2.539810 3.024275 3.681641 3.676228 15 H 2.379938 3.072468 2.973591 3.836907 3.308585 16 H 2.788876 2.738372 3.815454 4.465790 4.497013 11 12 13 14 15 11 C 0.000000 12 H 1.087307 0.000000 13 H 1.084022 1.826044 0.000000 14 C 2.874347 3.956615 2.705046 0.000000 15 H 2.705264 3.754404 2.137095 1.084031 0.000000 16 H 3.956608 5.035069 3.754195 1.087310 1.825994 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 -1.323148 0.703194 -0.289789 2 1 0 -1.871067 1.212731 -1.081168 3 6 0 -1.322621 -0.703988 -0.289789 4 1 0 -1.870190 -1.214005 -1.081100 5 6 0 1.576878 -0.692586 -0.227305 6 1 0 2.076042 -1.235278 0.570403 7 1 0 1.474084 -1.235466 -1.160142 8 6 0 1.576633 0.693393 -0.227336 9 1 0 1.473296 1.236289 -1.160103 10 1 0 2.075396 1.236465 0.570361 11 6 0 -0.447444 1.437115 0.489542 12 1 0 -0.395024 2.517499 0.378814 13 1 0 -0.126639 1.068524 1.457183 14 6 0 -0.446404 -1.437231 0.489601 15 1 0 -0.126127 -1.068571 1.457400 16 1 0 -0.393138 -2.517570 0.378809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406037 3.4577211 2.2552736 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9785216979 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ql811\Desktop\COMPPHY\Diels Alder\PARTii\qlodatsOPTFREQ5DFT.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=19626819. 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(RB3LYP) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.50D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.90D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51483 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01957 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58424 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67239 0.67545 0.73025 Alpha virt. eigenvalues -- 0.74530 0.82096 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00749 1.05960 1.07021 Alpha virt. eigenvalues -- 1.11170 1.16090 1.23215 1.28857 1.38661 Alpha virt. eigenvalues -- 1.39798 1.49550 1.52970 1.60930 1.61223 Alpha virt. eigenvalues -- 1.73966 1.76512 1.82974 1.92165 1.93228 Alpha virt. eigenvalues -- 1.96094 1.97571 1.99295 2.03557 2.05344 Alpha virt. eigenvalues -- 2.09035 2.13046 2.19531 2.19766 2.25200 Alpha virt. eigenvalues -- 2.27792 2.27834 2.43194 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60458 2.60926 2.67131 2.70070 2.87020 Alpha virt. eigenvalues -- 3.05002 4.12012 4.22895 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43249 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789052 0.369502 0.546395 -0.045296 -0.022207 0.000523 2 H 0.369502 0.617456 -0.045302 -0.008005 -0.000100 0.000006 3 C 0.546395 -0.045302 4.789122 0.369504 -0.013608 0.000310 4 H -0.045296 -0.008005 0.369504 0.617445 0.000601 -0.000044 5 C -0.022207 -0.000100 -0.013608 0.000601 5.022967 0.376822 6 H 0.000523 0.000006 0.000310 -0.000044 0.376822 0.570629 7 H 0.000449 -0.000006 -0.002517 0.000399 0.382183 -0.042355 8 C -0.013587 0.000601 -0.022215 -0.000100 0.570297 -0.038183 9 H -0.002513 0.000399 0.000449 -0.000006 -0.034307 0.004828 10 H 0.000309 -0.000044 0.000523 0.000006 -0.038180 -0.008120 11 C 0.564556 -0.059612 -0.043051 0.006653 -0.014181 0.000867 12 H -0.026901 -0.007312 0.005469 -0.000159 0.000937 -0.000025 13 H -0.029611 0.005451 -0.013392 -0.000012 -0.006332 0.000433 14 C -0.043051 0.006654 0.564530 -0.059614 0.090630 -0.008629 15 H -0.013387 -0.000012 -0.029610 0.005451 -0.013435 -0.002766 16 H 0.005469 -0.000159 -0.026902 -0.007313 -0.004599 0.000387 7 8 9 10 11 12 1 C 0.000449 -0.013587 -0.002513 0.000309 0.564556 -0.026901 2 H -0.000006 0.000601 0.000399 -0.000044 -0.059612 -0.007312 3 C -0.002517 -0.022215 0.000449 0.000523 -0.043051 0.005469 4 H 0.000399 -0.000100 -0.000006 0.000006 0.006653 -0.000159 5 C 0.382183 0.570297 -0.034307 -0.038180 -0.014181 0.000937 6 H -0.042355 -0.038183 0.004828 -0.008120 0.000867 -0.000025 7 H 0.553320 -0.034308 -0.007940 0.004827 0.000601 -0.000024 8 C -0.034308 5.022993 0.382179 0.376831 0.090594 -0.004593 9 H -0.007940 0.382179 0.553313 -0.042360 -0.006999 -0.000779 10 H 0.004827 0.376831 -0.042360 0.570618 -0.008621 0.000387 11 C 0.000601 0.090594 -0.006999 -0.008621 5.097587 0.362277 12 H -0.000024 -0.004593 -0.000779 0.000387 0.362277 0.573350 13 H -0.000001 -0.013424 0.000916 -0.002764 0.370660 -0.043172 14 C -0.007012 -0.014194 0.000601 0.000868 -0.030614 0.000390 15 H 0.000918 -0.006334 -0.000001 0.000433 0.005830 -0.000092 16 H -0.000781 0.000938 -0.000024 -0.000025 0.000390 -0.000007 13 14 15 16 1 C -0.029611 -0.043051 -0.013387 0.005469 2 H 0.005451 0.006654 -0.000012 -0.000159 3 C -0.013392 0.564530 -0.029610 -0.026902 4 H -0.000012 -0.059614 0.005451 -0.007313 5 C -0.006332 0.090630 -0.013435 -0.004599 6 H 0.000433 -0.008629 -0.002766 0.000387 7 H -0.000001 -0.007012 0.000918 -0.000781 8 C -0.013424 -0.014194 -0.006334 0.000938 9 H 0.000916 0.000601 -0.000001 -0.000024 10 H -0.002764 0.000868 0.000433 -0.000025 11 C 0.370660 -0.030614 0.005830 0.000390 12 H -0.043172 0.000390 -0.000092 -0.000007 13 H 0.564546 0.005838 0.005133 -0.000092 14 C 0.005838 5.097599 0.370667 0.362271 15 H 0.005133 0.370667 0.564545 -0.043176 16 H -0.000092 0.362271 -0.043176 0.573363 Mulliken charges: 1 1 C -0.079702 2 H 0.120484 3 C -0.079704 4 H 0.120490 5 C -0.297488 6 H 0.145316 7 H 0.152243 8 C -0.297496 9 H 0.152243 10 H 0.145314 11 C -0.336936 12 H 0.140254 13 H 0.155822 14 C -0.336935 15 H 0.155834 16 H 0.140259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040783 3 C 0.040786 5 C 0.000071 8 C 0.000061 11 C -0.040860 14 C -0.040841 APT charges: 1 1 C -0.060540 2 H 0.005078 3 C -0.060679 4 H 0.005083 5 C -0.008276 6 H 0.004328 7 H -0.005132 8 C -0.008376 9 H -0.005104 10 H 0.004337 11 C 0.066987 12 H 0.002061 13 H -0.004456 14 C 0.067110 15 H -0.004470 16 H 0.002048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055461 3 C -0.055596 5 C -0.009080 8 C -0.009143 11 C 0.064593 14 C 0.064688 Electronic spatial extent (au): = 615.1969 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3945 Y= -0.0001 Z= 0.0063 Tot= 0.3946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6377 YY= -35.6287 ZZ= -36.6991 XY= -0.0017 XZ= 2.5898 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9826 YY= 2.0265 ZZ= 0.9561 XY= -0.0017 XZ= 2.5898 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6373 YYY= 0.0018 ZZZ= 0.1703 XYY= 1.1160 XXY= -0.0010 XXZ= -1.8795 XZZ= 1.1873 YZZ= -0.0006 YYZ= -1.1639 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2295 YYYY= -313.5936 ZZZZ= -102.5867 XXXY= -0.0082 XXXZ= 16.8143 YYYX= -0.0087 YYYZ= 0.0049 ZZZX= 2.7286 ZZZY= -0.0002 XXYY= -122.2952 XXZZ= -82.8219 YYZZ= -71.9604 XXYZ= 0.0030 YYXZ= 4.1439 ZZXY= 0.0001 N-N= 2.239785216979D+02 E-N=-9.900813496267D+02 KE= 2.321594514068D+02 Exact polarizability: 76.083 -0.002 80.746 6.786 0.003 50.529 Approx polarizability: 130.604 0.000 137.835 12.370 0.006 74.223 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 --- -525.0836 -6.1555 -0.0007 0.0006 0.0007 10.2775 Low frequencies --- 19.8570 135.8198 203.7732 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9390559 3.0784755 0.8392611 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 -- -525.0833 135.7636 203.7600 Red. masses -- 8.2379 2.1666 3.9496 Frc consts -- 1.3382 0.0235 0.0966 IR Inten -- 5.7929 0.7230 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 2 1 0.09 -0.01 -0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 3 6 -0.01 -0.07 0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 4 1 0.09 0.01 -0.09 -0.03 0.09 -0.08 -0.20 -0.04 0.13 5 6 0.38 0.10 -0.12 0.09 0.05 0.16 0.06 0.16 -0.12 6 1 -0.09 -0.05 0.06 0.06 0.29 0.35 0.04 0.02 -0.21 7 1 -0.13 -0.04 0.02 0.21 -0.20 0.29 -0.08 0.29 -0.18 8 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 9 1 -0.13 0.04 0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 10 1 -0.09 0.05 0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 11 6 -0.36 0.12 0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 12 1 -0.24 0.10 0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 13 1 0.18 -0.03 -0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 14 6 -0.36 -0.12 0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 15 1 0.18 0.03 -0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 16 1 -0.24 -0.10 0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 4 5 6 A A A Frequencies -- 284.4980 377.1051 404.7096 Red. masses -- 2.7211 2.5726 2.8935 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3293 0.1093 2.3308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.00 0.09 0.10 0.00 0.05 0.02 0.06 -0.05 2 1 -0.37 -0.03 0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 3 6 -0.16 0.00 0.09 0.10 0.00 0.05 -0.02 0.06 0.05 4 1 -0.37 0.03 0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 5 6 0.10 0.00 0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 6 1 -0.01 0.00 0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 7 1 0.27 0.01 0.05 -0.11 0.01 0.01 0.35 -0.08 -0.09 8 6 0.10 0.00 0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 9 1 0.27 -0.01 0.05 -0.11 -0.01 0.01 -0.35 -0.08 0.09 10 1 -0.01 0.00 0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.07 11 6 0.05 0.04 -0.16 -0.02 0.22 -0.03 -0.04 0.04 0.02 12 1 0.03 0.03 -0.28 -0.06 0.20 -0.33 0.12 0.02 -0.07 13 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.29 0.09 0.13 14 6 0.05 -0.04 -0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.02 15 1 0.14 -0.14 -0.15 0.01 -0.47 0.06 0.29 0.09 -0.13 16 1 0.03 -0.03 -0.28 -0.06 -0.20 -0.33 -0.12 0.02 0.07 7 8 9 A A A Frequencies -- 490.5211 591.2413 624.1247 Red. masses -- 2.5094 2.0016 1.0936 Frc consts -- 0.3557 0.4122 0.2510 IR Inten -- 0.6229 0.0139 1.6088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 2 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 3 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 4 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 5 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 6 1 0.08 -0.06 -0.07 -0.02 0.01 0.02 -0.44 0.06 0.24 7 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 8 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 9 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 10 1 -0.08 -0.06 0.07 0.02 0.01 -0.02 -0.44 -0.06 0.24 11 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 0.02 12 1 -0.06 0.03 -0.09 -0.12 0.04 -0.33 -0.02 0.01 0.06 13 1 0.31 0.09 -0.14 0.08 0.48 0.21 0.02 -0.02 0.00 14 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 15 1 -0.31 0.09 0.14 -0.08 0.48 -0.21 0.02 0.02 0.00 16 1 0.06 0.03 0.09 0.12 0.04 0.33 -0.02 -0.01 0.06 10 11 12 A A A Frequencies -- 696.8611 782.5056 815.2029 Red. masses -- 1.2074 1.5039 1.1180 Frc consts -- 0.3455 0.5426 0.4377 IR Inten -- 24.2187 0.5117 0.1680 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.04 -0.12 0.03 0.06 0.02 0.03 0.01 2 1 -0.37 0.05 0.29 0.12 -0.02 -0.14 0.03 0.02 0.01 3 6 0.07 0.00 -0.04 0.12 0.03 -0.06 0.02 -0.03 0.01 4 1 -0.37 -0.05 0.29 -0.12 -0.02 0.14 0.03 -0.02 0.01 5 6 -0.02 0.00 0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 6 1 0.02 0.01 0.00 -0.10 0.01 0.05 -0.34 -0.14 0.09 7 1 -0.02 0.00 0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 8 6 -0.02 0.00 0.02 0.04 0.01 -0.01 -0.02 -0.04 0.02 9 1 -0.02 0.00 0.01 0.02 -0.01 -0.03 -0.33 -0.05 0.06 10 1 0.02 -0.01 0.00 0.10 0.01 -0.05 -0.34 0.14 0.09 11 6 0.00 0.04 -0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.02 12 1 -0.32 0.09 0.28 0.42 -0.10 -0.31 0.27 -0.04 -0.06 13 1 0.19 -0.11 -0.14 -0.30 0.13 0.19 0.31 -0.15 -0.19 14 6 0.00 -0.04 -0.01 0.01 -0.04 -0.02 0.00 0.01 -0.03 15 1 0.19 0.11 -0.14 0.30 0.13 -0.19 0.31 0.15 -0.19 16 1 -0.32 -0.09 0.28 -0.42 -0.10 0.31 0.27 0.04 -0.06 13 14 15 A A A Frequencies -- 855.3457 910.3261 951.5976 Red. masses -- 1.0297 1.1533 1.3759 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2462 13.8267 17.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 2 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 3 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 4 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 5 6 -0.01 0.01 -0.02 0.07 0.01 -0.02 -0.02 -0.01 0.01 6 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 7 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 8 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 9 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 10 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 11 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 12 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 13 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 14 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 15 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 16 17 18 A A A Frequencies -- 971.5291 984.5975 992.4482 Red. masses -- 1.2874 1.3168 1.1334 Frc consts -- 0.7159 0.7521 0.6577 IR Inten -- 0.1561 2.8208 2.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 -0.01 2 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 -0.12 -0.01 0.06 3 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 0.01 4 1 -0.30 -0.07 0.16 -0.25 -0.04 0.19 0.12 -0.01 -0.06 5 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 -0.05 -0.01 -0.04 6 1 0.05 0.01 -0.03 0.39 0.07 -0.17 -0.29 0.05 0.16 7 1 0.10 0.04 -0.05 0.06 0.07 -0.03 0.53 0.00 -0.11 8 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 0.05 0.00 0.04 9 1 0.10 -0.04 -0.05 -0.06 0.07 0.03 -0.53 0.00 0.11 10 1 0.05 -0.01 -0.03 -0.39 0.07 0.17 0.29 0.06 -0.16 11 6 -0.01 0.07 0.05 0.06 0.00 -0.04 0.04 -0.01 -0.02 12 1 0.55 0.03 -0.01 -0.32 0.04 0.19 -0.14 0.01 0.05 13 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 -0.19 0.05 0.08 14 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 -0.04 -0.01 0.02 15 1 -0.20 0.07 0.07 0.22 0.02 -0.07 0.19 0.05 -0.08 16 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 0.15 0.01 -0.05 19 20 21 A A A Frequencies -- 1010.9796 1016.8361 1110.3272 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6856 1.1982 IR Inten -- 27.8672 5.3544 1.4934 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 0.01 -0.04 -0.08 0.10 -0.07 2 1 0.08 0.07 -0.01 -0.39 0.08 0.31 0.16 0.55 0.04 3 6 0.01 0.01 -0.01 -0.04 0.01 0.04 -0.08 -0.10 -0.07 4 1 0.08 -0.07 -0.01 0.39 0.08 -0.31 0.16 -0.55 0.04 5 6 -0.05 0.00 0.02 -0.02 0.00 0.03 0.01 -0.01 0.00 6 1 0.28 0.09 -0.11 0.22 0.03 -0.10 -0.08 -0.04 0.03 7 1 0.30 0.13 -0.09 -0.13 0.02 0.03 -0.05 -0.04 0.02 8 6 -0.05 0.00 0.02 0.02 0.00 -0.03 0.01 0.01 0.00 9 1 0.30 -0.13 -0.09 0.13 0.02 -0.03 -0.05 0.04 0.02 10 1 0.28 -0.09 -0.11 -0.22 0.02 0.10 -0.08 0.04 0.03 11 6 -0.06 -0.02 0.03 0.02 -0.02 0.00 0.07 0.03 0.05 12 1 0.09 -0.06 -0.19 0.01 -0.03 -0.08 -0.15 0.05 0.01 13 1 0.45 0.02 -0.14 -0.34 0.11 0.18 0.18 0.25 0.10 14 6 -0.06 0.02 0.03 -0.02 -0.02 0.00 0.07 -0.03 0.05 15 1 0.45 -0.02 -0.13 0.34 0.11 -0.18 0.18 -0.25 0.10 16 1 0.09 0.06 -0.19 -0.01 -0.03 0.08 -0.15 -0.05 0.01 22 23 24 A A A Frequencies -- 1114.6041 1255.4929 1260.5010 Red. masses -- 1.5295 1.4108 1.7930 Frc consts -- 1.1196 1.3102 1.6785 IR Inten -- 0.4957 0.0410 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 2 1 0.12 0.32 0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 3 6 0.02 0.08 0.05 0.01 0.00 0.02 0.04 -0.04 0.04 4 1 -0.12 0.32 -0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 5 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 6 1 -0.01 -0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 7 1 -0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 8 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 9 1 0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 10 1 0.01 -0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 11 6 -0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 12 1 -0.38 -0.13 -0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 13 1 0.22 0.21 0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 14 6 0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 15 1 -0.22 0.21 -0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 16 1 0.38 -0.13 0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 25 26 27 A A A Frequencies -- 1281.3571 1326.9274 1454.9701 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5188 IR Inten -- 0.2763 1.5197 0.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.08 0.05 0.01 0.06 -0.05 -0.06 -0.06 2 1 0.23 0.42 0.24 0.21 0.41 0.22 0.11 0.34 0.09 3 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 0.05 -0.06 0.06 4 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 -0.11 0.34 -0.09 5 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 6 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 0.01 0.00 0.00 7 1 0.02 0.09 -0.03 0.08 -0.21 0.05 0.01 0.00 0.00 8 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 9 1 -0.02 0.09 0.03 0.08 0.21 0.05 -0.01 0.00 0.00 10 1 0.08 -0.12 0.00 0.05 0.20 -0.09 -0.01 0.00 0.00 11 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 12 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 0.20 0.05 0.40 13 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 0.10 0.36 0.10 14 6 0.06 0.00 0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 15 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 -0.10 0.36 -0.10 16 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 -0.20 0.05 -0.40 28 29 30 A A A Frequencies -- 1492.4390 1514.3406 1567.9435 Red. masses -- 1.1082 1.6327 1.4339 Frc consts -- 1.4544 2.2060 2.0769 IR Inten -- 1.1759 6.8569 2.5625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 2 1 0.00 0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 4 1 0.00 0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 5 6 0.01 -0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 6 1 -0.02 0.38 0.31 0.03 -0.11 -0.10 0.03 -0.27 -0.27 7 1 -0.19 0.40 -0.24 0.09 -0.11 0.06 0.18 -0.27 0.20 8 6 -0.01 -0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 9 1 0.19 0.40 0.24 0.09 0.11 0.06 0.18 0.27 0.20 10 1 0.02 0.38 -0.31 0.03 0.11 -0.10 0.03 0.27 -0.27 11 6 0.00 0.00 0.00 0.03 -0.01 0.04 -0.03 -0.05 -0.04 12 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.10 -0.02 0.25 13 1 -0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.09 14 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.04 15 1 0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.09 16 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.10 0.02 0.26 31 32 33 A A A Frequencies -- 1613.4616 1617.2631 3152.8143 Red. masses -- 2.4788 2.3650 1.0816 Frc consts -- 3.8020 3.6445 6.3342 IR Inten -- 1.3579 0.6243 4.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 2 1 -0.10 -0.15 -0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 3 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 4 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 5 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.21 0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 7 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 8 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 10 1 0.04 -0.21 0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 11 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 12 1 0.07 -0.07 0.22 0.16 -0.08 0.33 0.01 0.20 -0.02 13 1 0.06 0.36 0.07 0.06 0.38 0.03 0.02 -0.03 0.06 14 6 -0.06 0.09 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 15 1 0.06 -0.36 0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 16 1 0.07 0.07 0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 34 35 36 A A A Frequencies -- 3162.2267 3163.1660 3170.4426 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2064 6.2760 6.2878 IR Inten -- 3.0034 23.2344 26.9105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.02 -0.02 -0.01 0.00 -0.01 2 1 -0.05 0.05 -0.08 0.19 -0.18 0.28 0.08 -0.07 0.12 3 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 0.01 0.00 0.01 4 1 0.05 0.04 0.07 0.19 0.18 0.28 -0.09 -0.08 -0.12 5 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 6 1 0.24 -0.27 0.41 -0.03 0.04 -0.05 0.08 -0.09 0.14 7 1 -0.05 -0.19 -0.34 0.01 0.03 0.04 -0.02 -0.07 -0.12 8 6 0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.01 0.00 9 1 0.05 -0.18 0.33 0.01 -0.03 0.05 0.02 -0.07 0.12 10 1 -0.24 -0.26 -0.41 -0.04 -0.04 -0.06 -0.08 -0.09 -0.13 11 6 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.02 0.03 0.03 12 1 0.01 0.14 -0.02 0.02 0.48 -0.06 -0.02 -0.51 0.06 13 1 0.04 -0.05 0.13 0.10 -0.12 0.29 -0.12 0.15 -0.35 14 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.03 15 1 -0.05 -0.06 -0.13 0.10 0.12 0.29 0.12 0.15 0.35 16 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 0.02 -0.51 -0.06 37 38 39 A A A Frequencies -- 3174.4497 3177.5035 3239.1123 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3324 6.4426 6.8887 IR Inten -- 10.6360 7.5700 1.0661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 -0.10 0.09 -0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 3 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.10 -0.09 -0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 5 6 0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 6 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 7 1 0.05 0.20 0.36 0.01 0.05 0.10 0.06 0.27 0.46 8 6 0.02 0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 9 1 0.05 -0.20 0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 10 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 11 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 12 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.01 13 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 14 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 15 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 16 1 0.00 0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 40 41 42 A A A Frequencies -- 3244.7220 3247.1984 3263.4617 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1931 15.9356 22.2558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.04 0.04 -0.06 0.03 -0.03 0.05 0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.04 -0.04 -0.06 -0.03 -0.03 -0.05 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 0.07 6 1 0.01 -0.02 0.02 -0.07 0.08 -0.12 -0.19 0.22 -0.31 7 1 0.01 0.04 0.06 -0.02 -0.10 -0.17 -0.06 -0.28 -0.48 8 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 -0.01 0.07 9 1 0.01 -0.04 0.07 0.02 -0.10 0.17 -0.06 0.28 -0.48 10 1 0.02 0.02 0.03 0.07 0.08 0.12 -0.19 -0.22 -0.31 11 6 0.01 -0.05 0.04 -0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 0.02 0.42 -0.04 -0.02 -0.39 0.04 0.00 0.05 0.00 13 1 -0.17 0.18 -0.48 0.17 -0.19 0.48 -0.02 0.02 -0.06 14 6 0.01 0.05 0.04 0.01 0.05 0.04 0.00 0.01 0.01 15 1 -0.17 -0.19 -0.49 -0.16 -0.18 -0.46 -0.02 -0.02 -0.06 16 1 0.03 -0.43 -0.04 0.02 -0.38 -0.03 0.00 -0.05 0.00 ------------------- - 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 -- 415.78115 521.94529 800.23160 X 0.99977 -0.00007 0.02153 Y 0.00007 1.00000 0.00001 Z -0.02153 -0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10824 Rotational constants (GHZ): 4.34060 3.45772 2.25527 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.9 (Joules/Mol) 88.21127 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.33 293.16 409.33 542.57 582.29 (Kelvin) 705.75 850.66 897.98 1002.63 1125.85 1172.89 1230.65 1309.75 1369.13 1397.81 1416.61 1427.91 1454.57 1463.00 1597.51 1603.66 1806.37 1813.58 1843.58 1909.15 2093.37 2147.28 2178.80 2255.92 2321.41 2326.88 4536.19 4549.73 4551.08 4561.55 4567.32 4571.71 4660.35 4668.43 4671.99 4695.39 Zero-point correction= 0.140574 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395961 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.841 11.939 Vibration 1 0.614 1.918 2.863 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872117D-51 -51.059425 -117.568671 Total V=0 0.397928D+14 13.599804 31.314706 Vib (Bot) 0.200022D-63 -63.698922 -146.672187 Vib (Bot) 1 0.149941D+01 0.175919 0.405069 Vib (Bot) 2 0.977161D+00 -0.010034 -0.023103 Vib (Bot) 3 0.674179D+00 -0.171224 -0.394259 Vib (Bot) 4 0.480425D+00 -0.318375 -0.733084 Vib (Bot) 5 0.438882D+00 -0.357652 -0.823524 Vib (Bot) 6 0.337866D+00 -0.471255 -1.085105 Vib (Bot) 7 0.254825D+00 -0.593757 -1.367177 Vib (V=0) 0.912657D+01 0.960308 2.211190 Vib (V=0) 1 0.208058D+01 0.318183 0.732644 Vib (V=0) 2 0.159765D+01 0.203483 0.468536 Vib (V=0) 3 0.133936D+01 0.126896 0.292189 Vib (V=0) 4 0.119340D+01 0.076787 0.176809 Vib (V=0) 5 0.116530D+01 0.066436 0.152974 Vib (V=0) 6 0.110345D+01 0.042753 0.098443 Vib (V=0) 7 0.106119D+01 0.025794 0.059392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002912 0.000017742 -0.000003625 2 1 0.000004585 -0.000012105 0.000002535 3 6 0.000006027 -0.000001134 0.000001669 4 1 0.000003007 -0.000003227 0.000002074 5 6 0.000003103 0.000001473 -0.000009409 6 1 -0.000009353 0.000003629 0.000004583 7 1 -0.000009639 -0.000006844 0.000000585 8 6 0.000017446 -0.000004391 0.000017277 9 1 0.000001973 0.000003832 -0.000005029 10 1 -0.000000684 -0.000000478 0.000001710 11 6 -0.000014647 0.000000855 -0.000000955 12 1 -0.000001708 0.000005550 -0.000001967 13 1 0.000003529 -0.000010695 0.000000037 14 6 -0.000008598 0.000006142 -0.000012162 15 1 0.000007519 -0.000000369 0.000000036 16 1 0.000000354 0.000000019 0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017742 RMS 0.000006937 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013355 RMS 0.000003555 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 --- -0.03352 0.00164 0.00712 0.01126 0.01503 Eigenvalues --- 0.01734 0.01972 0.02217 0.02534 0.02566 Eigenvalues --- 0.02961 0.02974 0.03370 0.04376 0.04884 Eigenvalues --- 0.04978 0.05175 0.05481 0.05592 0.05768 Eigenvalues --- 0.06087 0.06487 0.07457 0.09199 0.12112 Eigenvalues --- 0.12624 0.14231 0.16778 0.35299 0.35389 Eigenvalues --- 0.35947 0.35977 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36687 0.36735 0.37579 0.46107 Eigenvalues --- 0.46308 0.50330 Eigenvectors required to have negative eigenvalues: R9 R12 D17 D21 D12 1 0.58146 0.58134 0.18805 -0.18804 -0.17702 D10 D15 D7 A23 A28 1 0.17701 -0.15008 0.15008 -0.11829 -0.11824 Angle between quadratic step and forces= 60.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010668 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R2 2.65919 -0.00001 0.00000 0.00001 0.00001 2.65920 R3 2.61360 -0.00001 0.00000 -0.00002 -0.00002 2.61359 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61360 0.00001 0.00000 -0.00002 -0.00002 2.61358 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R8 2.61912 0.00001 0.00000 -0.00001 -0.00001 2.61911 R9 4.29351 -0.00001 0.00000 0.00056 0.00056 4.29408 R10 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R11 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R12 4.29426 -0.00001 0.00000 -0.00023 -0.00023 4.29403 R13 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R14 2.04850 0.00000 0.00000 0.00002 0.00002 2.04852 R15 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R16 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 A1 2.05787 0.00000 0.00000 0.00006 0.00006 2.05793 A2 2.07114 0.00000 0.00000 0.00001 0.00001 2.07115 A3 2.12988 0.00000 0.00000 -0.00002 -0.00002 2.12986 A4 2.05794 0.00000 0.00000 -0.00002 -0.00002 2.05793 A5 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A6 2.07111 0.00000 0.00000 0.00004 0.00004 2.07115 A7 2.01003 -0.00001 0.00000 -0.00007 -0.00007 2.00995 A8 2.09403 0.00000 0.00000 0.00013 0.00013 2.09416 A9 1.58455 0.00000 0.00000 -0.00011 -0.00011 1.58444 A10 2.09519 0.00001 0.00000 0.00012 0.00012 2.09531 A11 1.59374 0.00000 0.00000 -0.00021 -0.00021 1.59354 A12 1.90455 0.00000 0.00000 -0.00011 -0.00011 1.90444 A13 2.09529 0.00000 0.00000 0.00002 0.00002 2.09531 A14 2.09421 0.00000 0.00000 -0.00005 -0.00005 2.09416 A15 1.90438 0.00000 0.00000 0.00007 0.00007 1.90445 A16 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A17 1.59343 0.00000 0.00000 0.00012 0.00012 1.59355 A18 1.58449 0.00000 0.00000 -0.00006 -0.00006 1.58443 A19 1.78496 0.00000 0.00000 0.00004 0.00004 1.78501 A20 2.09487 0.00000 0.00000 -0.00002 -0.00002 2.09485 A21 2.10590 0.00000 0.00000 0.00002 0.00002 2.10592 A22 1.82361 -0.00001 0.00000 -0.00017 -0.00017 1.82344 A23 1.47738 0.00000 0.00000 0.00020 0.00020 1.47758 A24 1.99818 0.00000 0.00000 -0.00002 -0.00002 1.99816 A25 1.78504 0.00000 0.00000 -0.00003 -0.00003 1.78500 A26 2.10596 0.00000 0.00000 -0.00004 -0.00004 2.10592 A27 2.09483 0.00000 0.00000 0.00002 0.00002 2.09485 A28 1.47780 0.00000 0.00000 -0.00023 -0.00023 1.47757 A29 1.82334 0.00000 0.00000 0.00010 0.00010 1.82344 A30 1.99808 0.00000 0.00000 0.00008 0.00008 1.99816 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 2.90335 0.00000 0.00000 0.00019 0.00019 2.90354 D3 -2.90336 0.00000 0.00000 -0.00016 -0.00016 -2.90352 D4 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D5 -1.89122 0.00000 0.00000 -0.00010 -0.00010 -1.89131 D6 0.11453 -0.00001 0.00000 -0.00029 -0.00029 0.11425 D7 2.80321 -0.00001 0.00000 -0.00036 -0.00036 2.80284 D8 1.01033 0.00000 0.00000 0.00015 0.00015 1.01048 D9 3.01609 0.00000 0.00000 -0.00004 -0.00004 3.01604 D10 -0.57843 0.00000 0.00000 -0.00012 -0.00012 -0.57855 D11 -1.01057 0.00000 0.00000 0.00010 0.00010 -1.01047 D12 0.57874 0.00000 0.00000 -0.00021 -0.00021 0.57854 D13 -3.01601 0.00000 0.00000 -0.00002 -0.00002 -3.01604 D14 1.89112 0.00000 0.00000 0.00021 0.00021 1.89133 D15 -2.80275 0.00000 0.00000 -0.00010 -0.00010 -2.80285 D16 -0.11432 0.00000 0.00000 0.00009 0.00009 -0.11424 D17 2.69277 0.00000 0.00000 0.00005 0.00005 2.69282 D18 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00002 D19 -1.78944 0.00000 0.00000 0.00026 0.00026 -1.78918 D20 0.00038 -0.00001 0.00000 -0.00037 -0.00037 0.00001 D21 -2.69258 0.00000 0.00000 -0.00021 -0.00021 -2.69279 D22 1.80136 0.00000 0.00000 -0.00016 -0.00016 1.80120 D23 -1.80106 0.00000 0.00000 -0.00010 -0.00010 -1.80116 D24 1.78916 0.00000 0.00000 0.00007 0.00007 1.78923 D25 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D26 2.99719 0.00000 0.00000 -0.00004 -0.00004 2.99715 D27 0.89830 0.00001 0.00000 0.00004 0.00004 0.89834 D28 -1.09031 0.00000 0.00000 0.00001 0.00001 -1.09030 D29 -1.27545 -0.00001 0.00000 -0.00012 -0.00012 -1.27558 D30 2.90884 0.00000 0.00000 -0.00004 -0.00004 2.90880 D31 0.92023 0.00000 0.00000 -0.00007 -0.00007 0.92016 D32 0.86344 0.00000 0.00000 -0.00011 -0.00011 0.86333 D33 -1.23545 0.00000 0.00000 -0.00002 -0.00002 -1.23548 D34 3.05912 0.00000 0.00000 -0.00005 -0.00005 3.05907 D35 -0.86324 0.00000 0.00000 -0.00014 -0.00014 -0.86339 D36 -3.05906 0.00000 0.00000 -0.00006 -0.00006 -3.05912 D37 1.23550 0.00000 0.00000 -0.00009 -0.00009 1.23542 D38 1.27558 0.00000 0.00000 -0.00006 -0.00006 1.27553 D39 -0.92024 0.00000 0.00000 0.00003 0.00003 -0.92021 D40 -2.90886 0.00000 0.00000 0.00000 0.00000 -2.90886 D41 -2.99712 0.00000 0.00000 -0.00008 -0.00008 -2.99720 D42 1.09025 0.00000 0.00000 0.00000 0.00000 1.09025 D43 -0.89837 0.00000 0.00000 -0.00003 -0.00003 -0.89840 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.008683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3831 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,14) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.386 -DE/DX = 0.0 ! ! R9 R(5,14) 2.272 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0842 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0863 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2724 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R14 R(11,13) 1.084 -DE/DX = 0.0 ! ! R15 R(14,15) 1.084 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9073 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.6675 -DE/DX = 0.0 ! ! A3 A(3,1,11) 122.0334 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9115 -DE/DX = 0.0 ! ! A5 A(1,3,14) 122.0323 -DE/DX = 0.0 ! ! A6 A(4,3,14) 118.6659 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.166 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.979 -DE/DX = 0.0 ! ! A9 A(6,5,14) 90.7883 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0454 -DE/DX = 0.0 ! ! A11 A(7,5,14) 91.3148 -DE/DX = 0.0 ! ! A12 A(8,5,14) 109.1228 -DE/DX = 0.0 ! ! A13 A(5,8,9) 120.0513 -DE/DX = 0.0 ! ! A14 A(5,8,10) 119.9892 -DE/DX = 0.0 ! ! A15 A(5,8,11) 109.113 -DE/DX = 0.0 ! ! A16 A(9,8,10) 115.1634 -DE/DX = 0.0 ! ! A17 A(9,8,11) 91.2968 -DE/DX = 0.0 ! ! A18 A(10,8,11) 90.7843 -DE/DX = 0.0 ! ! A19 A(1,11,8) 102.2709 -DE/DX = 0.0 ! ! A20 A(1,11,12) 120.0273 -DE/DX = 0.0 ! ! A21 A(1,11,13) 120.6594 -DE/DX = 0.0 ! ! A22 A(8,11,12) 104.4851 -DE/DX = 0.0 ! ! A23 A(8,11,13) 84.6477 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.4874 -DE/DX = 0.0 ! ! A25 A(3,14,5) 102.275 -DE/DX = 0.0 ! ! A26 A(3,14,15) 120.6628 -DE/DX = 0.0 ! ! A27 A(3,14,16) 120.0249 -DE/DX = 0.0 ! ! A28 A(5,14,15) 84.6718 -DE/DX = 0.0 ! ! A29 A(5,14,16) 104.4696 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.4815 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0038 -DE/DX = 0.0 ! ! D2 D(2,1,3,14) 166.3497 -DE/DX = 0.0 ! ! D3 D(11,1,3,4) -166.3502 -DE/DX = 0.0 ! ! D4 D(11,1,3,14) 0.0033 -DE/DX = 0.0 ! ! D5 D(2,1,11,8) -108.3588 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 6.5623 -DE/DX = 0.0 ! ! D7 D(2,1,11,13) 160.612 -DE/DX = 0.0 ! ! D8 D(3,1,11,8) 57.8878 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 172.809 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -33.1414 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) -57.9014 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 33.1596 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -172.8048 -DE/DX = 0.0 ! ! D14 D(4,3,14,5) 108.3532 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -160.5858 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) -6.5502 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) 154.2843 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) -0.0112 -DE/DX = 0.0 ! ! D19 D(6,5,8,11) -102.5271 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 0.0219 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) -154.2736 -DE/DX = 0.0 ! ! D22 D(7,5,8,11) 103.2104 -DE/DX = 0.0 ! ! D23 D(14,5,8,9) -103.1931 -DE/DX = 0.0 ! ! D24 D(14,5,8,10) 102.5114 -DE/DX = 0.0 ! ! D25 D(14,5,8,11) -0.0045 -DE/DX = 0.0 ! ! D26 D(6,5,14,3) 171.7263 -DE/DX = 0.0 ! ! D27 D(6,5,14,15) 51.4687 -DE/DX = 0.0 ! ! D28 D(6,5,14,16) -62.4704 -DE/DX = 0.0 ! ! D29 D(7,5,14,3) -73.0781 -DE/DX = 0.0 ! ! D30 D(7,5,14,15) 166.6643 -DE/DX = 0.0 ! ! D31 D(7,5,14,16) 52.7253 -DE/DX = 0.0 ! ! D32 D(8,5,14,3) 49.4713 -DE/DX = 0.0 ! ! D33 D(8,5,14,15) -70.7863 -DE/DX = 0.0 ! ! D34 D(8,5,14,16) 175.2747 -DE/DX = 0.0 ! ! D35 D(5,8,11,1) -49.4602 -DE/DX = 0.0 ! ! D36 D(5,8,11,12) -175.2714 -DE/DX = 0.0 ! ! D37 D(5,8,11,13) 70.7891 -DE/DX = 0.0 ! ! D38 D(9,8,11,1) 73.0854 -DE/DX = 0.0 ! ! D39 D(9,8,11,12) -52.7257 -DE/DX = 0.0 ! ! D40 D(9,8,11,13) -166.6653 -DE/DX = 0.0 ! ! D41 D(10,8,11,1) -171.7222 -DE/DX = 0.0 ! ! D42 D(10,8,11,12) 62.4667 -DE/DX = 0.0 ! ! 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LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 16:54:13 2014.